============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 46 rings ring int. center anis. iso. TYR 2 0.840 14.804 -7.758 141.875 -99.200 -91.000 PHE 7 1.000 7.386 -3.732 131.385 -99.200 -91.000 TRP 29 1.040 17.222 2.157 115.267 -99.200 -91.000 TRP6 29 1.020 16.789 2.740 117.518 -99.200 -91.000 PHE 30 1.000 11.891 3.030 119.186 -99.200 -91.000 PHE 40 1.000 6.297 -7.471 122.813 -99.200 -91.000 PHE 44 1.000 1.303 3.942 127.381 -99.200 -91.000 PHE 49 1.000 -4.402 12.717 128.248 -99.200 -91.000 TYR 93 0.840 7.053 -15.495 137.230 -99.200 -91.000 TYR 106 0.840 -3.252 -2.271 132.060 -99.200 -91.000 PHE 110 1.000 -3.154 3.379 129.368 -99.200 -91.000 TRP 112 1.040 -8.230 8.346 129.550 -99.200 -91.000 TRP6 112 1.020 -6.426 9.195 130.827 -99.200 -91.000 PHE 117 1.000 -9.676 7.901 136.302 -99.200 -91.000 TYR 145 0.840 0.653 -3.451 156.809 -99.200 -91.000 TYR 148 0.840 -3.151 -9.326 159.359 -99.200 -91.000 HIS 172 0.900 -5.353 -20.629 179.240 -99.200 -91.000 PHE 180 1.000 -6.893 -25.875 190.459 -99.200 -91.000 HIS 186 0.900 -12.129 -21.765 207.540 -99.200 -91.000 PHE 202 1.000 6.198 -30.992 195.713 -99.200 -91.000 TYR 206 0.840 3.270 -33.575 199.476 -99.200 -91.000 TYR 227 0.840 10.575 -26.799 185.322 -99.200 -91.000 PHE 230 1.000 4.896 -33.551 192.316 -99.200 -91.000 HIS 233 0.900 -5.869 -30.707 197.091 -99.200 -91.000 PHE 235 1.000 -5.710 -26.370 208.032 -99.200 -91.000 PHE 242 1.000 3.506 -25.980 199.875 -99.200 -91.000 PHE 251 1.000 10.761 -28.576 195.879 -99.200 -91.000 PHE 256 1.000 -4.975 -21.831 187.242 -99.200 -91.000 TYR 258 0.840 -10.825 -24.224 187.916 -99.200 -91.000 HIS 270 0.900 -4.864 -19.054 171.202 -99.200 -91.000 TYR 292 0.840 -0.541 -4.775 141.729 -99.200 -91.000 PHE 296 1.000 0.501 -1.837 136.737 -99.200 -91.000 TRP 299 1.040 2.623 4.436 138.787 -99.200 -91.000 TRP6 299 1.020 3.934 2.461 138.911 -99.200 -91.000 PHE 300 1.000 2.106 1.723 133.476 -99.200 -91.000 HIS 301 0.900 -6.050 5.337 133.000 -99.200 -91.000 TYR 308 0.840 -1.319 15.649 125.239 -99.200 -91.000 TYR 315 0.840 9.435 15.186 121.775 -99.200 -91.000 HIS 320 0.900 0.394 16.302 114.027 -99.200 -91.000 PHE 321 1.000 3.483 14.932 121.072 -99.200 -91.000 PHE 344 1.000 15.092 7.756 118.328 -99.200 -91.000 PHE 346 1.000 17.516 13.849 116.515 -99.200 -91.000 PHE 352 1.000 19.701 21.834 126.945 -99.200 -91.000 TYR 354 0.840 18.292 16.953 129.730 -99.200 -91.000 PHE 357 1.000 15.498 10.215 124.090 -99.200 -91.000 TYR 360 0.840 8.720 10.466 131.942 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1u7lA1 LEU 5 HA 0.07 -0.10 0.22 -0.75 4.35 3.79 1u7lA1 LEU 5 HB2 0.03 -0.02 0.04 -0.04 1.64 1.65 1u7lA1 LEU 5 HB3 0.03 -0.03 0.03 -0.04 1.64 1.63 1u7lA1 LEU 5 HG 0.03 0.05 -0.35 -0.04 1.64 1.33 1u7lA1 LEU 5 HD13 0.04 -0.02 0.00 -0.04 0.93 0.92 1u7lA1 LEU 5 HD23 0.01 -0.01 -0.06 -0.04 0.89 0.80 1u7lA1 TYR 6 H 0.17 0.08 0.11 -0.55 8.29 8.11 1u7lA1 TYR 6 HA 0.02 0.24 0.89 -0.75 4.56 4.96 1u7lA1 TYR 6 HB2 0.02 -0.01 0.06 -0.04 3.06 3.09 1u7lA1 TYR 6 HB3 0.02 -0.07 0.13 -0.04 2.98 3.01 1u7lA1 TYR 6 HD2 0.03 -0.08 -0.15 -0.04 7.15 6.91 1u7lA1 TYR 6 HE2 0.04 -0.02 -0.10 -0.04 6.85 6.73 1u7lA1 THR 7 H -0.42 0.67 0.26 -0.55 8.28 8.25 1u7lA1 THR 7 HA -0.06 0.07 0.96 -0.75 4.39 4.61 1u7lA1 THR 7 HB -0.18 -0.01 0.17 -0.04 4.32 4.26 1u7lA1 THR 7 HG23 -0.09 0.02 -0.02 -0.04 1.22 1.09 1u7lA1 ALA 8 H -0.01 0.05 0.16 -0.55 8.40 8.06 1u7lA1 ALA 8 HA 0.01 0.15 0.41 -0.75 4.34 4.15 1u7lA1 ALA 8 HB3 0.10 -0.03 0.06 -0.04 1.41 1.50 1u7lA1 ASN 9 H 0.05 0.36 0.04 -0.55 8.53 8.44 1u7lA1 ASN 9 HA -0.07 0.21 0.84 -0.75 4.76 4.98 1u7lA1 ASN 9 HB2 0.11 -0.00 0.21 -0.04 2.88 3.16 1u7lA1 ASN 9 HB3 0.18 -0.03 0.11 -0.04 2.79 3.01 1u7lA1 ASN 9 HD21 -0.17 -0.08 0.02 -0.04 7.03 6.75 1u7lA1 ASN 9 HD22 -0.01 -0.10 0.02 -0.04 7.74 7.61 1u7lA1 ASP 10 H -0.09 0.25 -0.00 -0.55 8.40 8.02 1u7lA1 ASP 10 HA 0.17 0.24 1.02 -0.75 4.63 5.30 1u7lA1 ASP 10 HB2 -0.01 -0.02 -0.01 -0.04 2.71 2.63 1u7lA1 ASP 10 HB3 0.05 0.05 -0.03 -0.04 2.70 2.73 1u7lA1 PHE 11 H 0.26 0.60 0.43 -0.55 8.34 9.08 1u7lA1 PHE 11 HA 0.04 0.36 1.08 -0.75 4.62 5.35 1u7lA1 PHE 11 HB2 0.06 -0.05 0.08 -0.04 3.15 3.19 1u7lA1 PHE 11 HB3 0.02 0.03 -0.02 -0.04 3.06 3.04 1u7lA1 PHE 11 HD2 0.07 0.05 -0.21 -0.04 7.28 7.14 1u7lA1 PHE 11 HE2 0.09 -0.00 -0.12 -0.04 7.38 7.31 1u7lA1 PHE 11 HZ 0.09 -0.06 -0.09 -0.04 7.32 7.21 1u7lA1 ILE 12 H 0.12 0.54 0.34 -0.55 8.25 8.69 1u7lA1 ILE 12 HA 0.07 0.31 1.13 -0.75 4.18 4.94 1u7lA1 ILE 12 HB 0.09 -0.05 0.05 -0.04 1.89 1.95 1u7lA1 ILE 12 HG12 0.06 0.03 -0.10 -0.04 1.49 1.44 1u7lA1 ILE 12 HG13 0.06 -0.09 -0.36 -0.04 1.21 0.78 1u7lA1 ILE 12 HG23 0.09 0.00 -0.30 -0.04 0.93 0.68 1u7lA1 ILE 12 HD13 0.09 -0.00 -0.16 -0.04 0.88 0.76 1u7lA1 LEU 13 H 0.01 0.57 0.29 -0.55 8.37 8.70 1u7lA1 LEU 13 HA -0.13 0.29 1.03 -0.75 4.35 4.78 1u7lA1 LEU 13 HB2 -0.07 -0.05 0.16 -0.04 1.64 1.64 1u7lA1 LEU 13 HB3 -0.13 0.02 -0.07 -0.04 1.64 1.42 1u7lA1 LEU 13 HG -0.30 -0.05 -0.08 -0.04 1.64 1.17 1u7lA1 LEU 13 HD13 -0.48 -0.01 -0.11 -0.04 0.93 0.29 1u7lA1 LEU 13 HD23 -1.07 0.04 -0.04 -0.04 0.89 -0.23 1u7lA1 ILE 14 H -0.05 0.69 0.31 -0.55 8.25 8.65 1u7lA1 ILE 14 HA 0.03 0.31 0.98 -0.75 4.18 4.74 1u7lA1 ILE 14 HB 0.13 -0.06 -0.19 -0.04 1.89 1.74 1u7lA1 ILE 14 HG12 -0.05 -0.03 -0.26 -0.04 1.49 1.11 1u7lA1 ILE 14 HG13 0.13 0.26 0.06 -0.04 1.21 1.62 1u7lA1 ILE 14 HG23 0.02 -0.00 -0.10 -0.04 0.93 0.80 1u7lA1 ILE 14 HD13 0.19 -0.03 -0.15 -0.04 0.88 0.85 1u7lA1 SER 15 H 0.03 0.65 0.29 -0.55 8.46 8.89 1u7lA1 SER 15 HA -0.01 0.29 0.93 -0.75 4.49 4.94 1u7lA1 SER 15 HB2 0.02 -0.03 -0.09 -0.04 3.95 3.81 1u7lA1 SER 15 HB3 0.01 -0.05 0.07 -0.04 3.93 3.92 1u7lA1 LEU 16 H -0.09 0.58 0.31 -0.55 8.37 8.63 1u7lA1 LEU 16 HA -0.57 0.16 0.83 -0.75 4.35 4.02 1u7lA1 LEU 16 HB2 -0.30 0.01 -0.02 -0.04 1.64 1.29 1u7lA1 LEU 16 HB3 -0.48 0.03 0.08 -0.04 1.64 1.23 1u7lA1 LEU 16 HG -0.37 -0.08 -0.48 -0.04 1.64 0.68 1u7lA1 LEU 16 HD13 -0.91 -0.01 -0.16 -0.04 0.93 -0.19 1u7lA1 LEU 16 HD23 -0.82 0.03 -0.06 -0.04 0.89 -0.01 1u7lA1 PRO 17 HA -0.01 0.22 0.70 -0.51 4.44 4.84 1u7lA1 PRO 17 HB2 -0.13 -0.13 0.05 -0.04 2.28 2.03 1u7lA1 PRO 17 HB3 -0.07 0.09 0.16 -0.04 2.02 2.16 1u7lA1 PRO 17 HG2 -0.30 0.05 0.13 -0.04 2.03 1.88 1u7lA1 PRO 17 HG3 -0.53 0.15 0.14 -0.04 2.03 1.75 1u7lA1 PRO 17 HD2 -0.60 0.07 0.25 -0.04 3.68 3.36 1u7lA1 PRO 17 HD3 -2.05 0.17 0.19 -0.04 3.65 1.91 1u7lA1 GLN 18 H 0.04 0.59 0.32 -0.55 8.47 8.87 1u7lA1 GLN 18 HA -0.00 0.02 0.25 -0.75 4.36 3.88 1u7lA1 GLN 18 HB2 0.03 0.18 0.03 -0.04 2.15 2.35 1u7lA1 GLN 18 HB3 0.01 -0.03 0.02 -0.04 2.02 1.97 1u7lA1 GLN 18 HG2 -0.03 -0.03 -0.07 -0.04 2.40 2.23 1u7lA1 GLN 18 HG3 -0.01 -0.00 -0.06 -0.04 2.39 2.28 1u7lA1 GLN 18 HE21 -0.06 -0.01 -0.02 -0.04 6.97 6.83 1u7lA1 GLN 18 HE22 -0.01 0.12 -0.21 -0.04 7.69 7.55 1u7lA1 ASN 19 H -0.00 0.06 -0.25 -0.55 8.53 7.80 1u7lA1 ASN 19 HA 0.01 0.19 0.64 -0.75 4.76 4.84 1u7lA1 ASN 19 HB2 0.01 -0.00 0.13 -0.04 2.88 2.98 1u7lA1 ASN 19 HB3 0.01 -0.03 0.01 -0.04 2.79 2.73 1u7lA1 ASN 19 HD21 0.02 0.02 -0.02 -0.04 7.03 7.02 1u7lA1 ASN 19 HD22 0.02 -0.02 0.00 -0.04 7.74 7.70 1u7lA1 ALA 20 H -0.03 0.44 -0.40 -0.55 8.40 7.86 1u7lA1 ALA 20 HA 0.13 0.01 0.54 -0.75 4.34 4.26 1u7lA1 ALA 20 HB3 -0.05 0.01 0.07 -0.04 1.41 1.40 1u7lA1 GLN 21 H 0.18 0.17 0.21 -0.55 8.47 8.49 1u7lA1 GLN 21 HA 0.10 0.13 0.80 -0.75 4.36 4.63 1u7lA1 GLN 21 HB2 -0.02 -0.04 0.06 -0.04 2.15 2.11 1u7lA1 GLN 21 HB3 -0.07 0.09 -0.01 -0.04 2.02 1.97 1u7lA1 GLN 21 HG2 0.01 0.07 0.11 -0.04 2.40 2.54 1u7lA1 GLN 21 HG3 0.03 0.07 -0.24 -0.04 2.39 2.21 1u7lA1 GLN 21 HE21 0.00 -0.05 -0.02 -0.04 6.97 6.86 1u7lA1 GLN 21 HE22 0.02 -0.10 0.02 -0.04 7.69 7.59 1u7lA1 PRO 22 HA -0.98 0.28 0.55 -0.51 4.44 3.77 1u7lA1 PRO 22 HB2 -1.10 -0.12 -0.02 -0.04 2.28 1.00 1u7lA1 PRO 22 HB3 -2.22 0.04 0.03 -0.04 2.02 -0.16 1u7lA1 PRO 22 HG2 -0.57 0.11 0.07 -0.04 2.03 1.60 1u7lA1 PRO 22 HG3 -1.37 0.00 -0.01 -0.04 2.03 0.61 1u7lA1 PRO 22 HD2 -0.17 0.17 0.15 -0.04 3.68 3.79 1u7lA1 PRO 22 HD3 -0.17 0.11 0.10 -0.04 3.65 3.65 1u7lA1 VAL 23 H -0.29 0.67 0.41 -0.55 8.24 8.48 1u7lA1 VAL 23 HA -0.24 0.07 0.44 -0.75 4.13 3.65 1u7lA1 VAL 23 HB -0.15 -0.04 0.09 -0.04 2.12 1.98 1u7lA1 VAL 23 HG13 -0.44 0.01 0.09 -0.04 0.97 0.60 1u7lA1 VAL 23 HG23 -0.05 0.01 0.12 -0.04 0.95 0.98 1u7lA1 THR 24 H -0.27 0.03 -0.23 -0.55 8.28 7.27 1u7lA1 THR 24 HA -0.06 0.13 0.37 -0.75 4.39 4.07 1u7lA1 THR 24 HB 0.02 0.01 0.04 -0.04 4.32 4.35 1u7lA1 THR 24 HG23 -0.04 0.02 -0.14 -0.04 1.22 1.03 1u7lA1 ALA 25 H -0.21 0.23 -0.60 -0.55 8.40 7.26 1u7lA1 ALA 25 HA 0.02 0.22 0.72 -0.75 4.34 4.54 1u7lA1 ALA 25 HB3 0.12 -0.02 -0.01 -0.04 1.41 1.46 1u7lA1 PRO 26 HA -0.08 0.05 0.44 -0.51 4.44 4.34 1u7lA1 PRO 26 HB2 -0.04 -0.01 -0.02 -0.04 2.28 2.17 1u7lA1 PRO 26 HB3 -0.07 0.05 0.09 -0.04 2.02 2.05 1u7lA1 PRO 26 HG2 -0.02 -0.01 0.05 -0.04 2.03 2.00 1u7lA1 PRO 26 HG3 -0.04 0.04 0.04 -0.04 2.03 2.03 1u7lA1 PRO 26 HD2 -0.02 0.14 -0.09 -0.04 3.68 3.67 1u7lA1 PRO 26 HD3 -0.07 0.34 -0.17 -0.04 3.65 3.71 1u7lA1 GLY 27 H -0.04 0.14 0.18 -0.55 8.43 8.16 1u7lA1 GLY 27 HA2 -0.01 -0.03 0.32 -0.51 4.01 3.79 1u7lA1 GLY 27 HA3 -0.00 0.09 0.53 -0.51 4.01 4.12 1u7lA1 SER 28 H -0.00 0.47 -0.26 -0.55 8.46 8.12 1u7lA1 SER 28 HA 0.06 0.07 0.77 -0.75 4.49 4.65 1u7lA1 SER 28 HB2 0.06 0.31 0.09 -0.04 3.95 4.36 1u7lA1 SER 28 HB3 0.18 -0.05 -0.12 -0.04 3.93 3.90 1u7lA1 LYS 29 H 0.09 0.13 0.12 -0.55 8.42 8.20 1u7lA1 LYS 29 HA 0.07 0.16 0.69 -0.75 4.32 4.48 1u7lA1 LYS 29 HB2 0.09 -0.02 0.18 -0.04 1.87 2.07 1u7lA1 LYS 29 HB3 0.09 -0.09 0.04 -0.04 1.79 1.79 1u7lA1 LYS 29 HG2 0.04 0.06 0.05 -0.04 1.46 1.57 1u7lA1 LYS 29 HG3 0.05 0.07 0.02 -0.04 1.46 1.56 1u7lA1 LYS 29 HD2 0.05 -0.01 0.04 -0.04 1.69 1.73 1u7lA1 LYS 29 HD3 0.05 -0.02 0.03 -0.04 1.68 1.69 1u7lA1 LYS 29 HE2 0.03 0.03 0.01 -0.04 2.99 3.02 1u7lA1 LYS 29 HE3 0.03 0.00 0.01 -0.04 2.99 2.99 1u7lA1 THR 30 H 0.10 0.27 0.16 -0.55 8.28 8.26 1u7lA1 THR 30 HA 0.21 0.05 0.31 -0.75 4.39 4.22 1u7lA1 THR 30 HB 0.14 -0.02 0.15 -0.04 4.32 4.55 1u7lA1 THR 30 HG23 0.34 0.00 -0.14 -0.04 1.22 1.38 1u7lA1 ASP 31 H 0.17 0.10 -0.13 -0.55 8.40 7.99 1u7lA1 ASP 31 HA 0.28 0.12 0.32 -0.75 4.63 4.59 1u7lA1 ASP 31 HB2 0.10 -0.05 0.04 -0.04 2.71 2.77 1u7lA1 ASP 31 HB3 0.10 0.06 -0.03 -0.04 2.70 2.79 1u7lA1 SER 32 H 0.17 0.06 -0.24 -0.55 8.46 7.91 1u7lA1 SER 32 HA 0.13 0.14 0.64 -0.75 4.49 4.64 1u7lA1 SER 32 HB2 0.10 0.03 -0.03 -0.04 3.95 4.01 1u7lA1 SER 32 HB3 0.09 0.04 0.08 -0.04 3.93 4.09 1u7lA1 TRP 33 H 0.36 0.64 -0.09 -0.55 7.97 8.33 1u7lA1 TRP 33 HA 0.01 -0.02 0.44 -0.75 4.62 4.29 1u7lA1 TRP 33 HB2 0.01 0.04 -0.00 -0.04 3.23 3.23 1u7lA1 TRP 33 HB3 0.03 0.18 0.11 -0.04 3.23 3.50 1u7lA1 TRP 33 HD1 -0.06 0.05 -0.04 -0.04 7.22 7.12 1u7lA1 TRP 33 HE1 -0.13 0.04 -0.16 -0.04 10.20 9.91 1u7lA1 TRP 33 HE3 -0.75 0.11 -0.21 -0.04 7.59 6.70 1u7lA1 TRP 33 HZ2 -0.20 0.04 -0.12 -0.04 7.44 7.12 1u7lA1 TRP 33 HZ3 -0.97 0.04 -0.12 -0.04 7.13 6.03 1u7lA1 TRP 33 HH2 -0.21 0.02 -0.20 -0.04 7.19 6.76 1u7lA1 PHE 34 H 0.60 0.54 -0.20 -0.55 8.34 8.73 1u7lA1 PHE 34 HA -0.03 -0.05 0.37 -0.75 4.62 4.15 1u7lA1 PHE 34 HB2 0.19 0.15 0.07 -0.04 3.15 3.52 1u7lA1 PHE 34 HB3 0.10 -0.00 -0.13 -0.04 3.06 2.98 1u7lA1 PHE 34 HD2 0.22 0.09 -0.11 -0.04 7.28 7.44 1u7lA1 PHE 34 HE2 0.08 -0.00 -0.15 -0.04 7.38 7.27 1u7lA1 PHE 34 HZ -0.08 0.01 -0.16 -0.04 7.32 7.06 1u7lA1 ASN 35 H 0.17 0.23 -0.40 -0.55 8.53 7.99 1u7lA1 ASN 35 HA 0.09 0.12 0.52 -0.75 4.76 4.73 1u7lA1 ASN 35 HB2 0.09 0.03 0.18 -0.04 2.88 3.13 1u7lA1 ASN 35 HB3 0.07 -0.01 0.04 -0.04 2.79 2.85 1u7lA1 ASN 35 HD21 0.09 -0.06 -0.02 -0.04 7.03 7.00 1u7lA1 ASN 35 HD22 0.09 -0.08 0.00 -0.04 7.74 7.71 1u7lA1 GLU 36 H -0.05 0.32 0.01 -0.55 8.60 8.34 1u7lA1 GLU 36 HA -0.04 0.23 0.68 -0.75 4.29 4.41 1u7lA1 GLU 36 HB2 -0.01 -0.01 -0.01 -0.04 2.09 2.02 1u7lA1 GLU 36 HB3 -0.02 -0.04 -0.01 -0.04 1.99 1.89 1u7lA1 GLU 36 HG2 0.01 0.03 -0.08 -0.04 2.34 2.27 1u7lA1 GLU 36 HG3 0.03 -0.04 -0.11 -0.04 2.34 2.19 1u7lA1 THR 37 H -0.38 0.48 0.15 -0.55 8.28 7.97 1u7lA1 THR 37 HA -0.23 0.19 0.81 -0.75 4.39 4.41 1u7lA1 THR 37 HB -1.19 0.01 0.10 -0.04 4.32 3.20 1u7lA1 THR 37 HG23 -0.08 -0.01 -0.10 -0.04 1.22 0.98 1u7lA1 LEU 38 H -1.16 0.51 0.11 -0.55 8.37 7.28 1u7lA1 LEU 38 HA -0.75 -0.02 0.39 -0.75 4.35 3.22 1u7lA1 LEU 38 HB2 -1.62 -0.02 0.01 -0.04 1.64 -0.02 1u7lA1 LEU 38 HB3 -0.54 0.24 0.11 -0.04 1.64 1.40 1u7lA1 LEU 38 HG -0.16 -0.02 -0.34 -0.04 1.64 1.08 1u7lA1 LEU 38 HD13 -0.06 -0.03 -0.04 -0.04 0.93 0.76 1u7lA1 LEU 38 HD23 0.06 0.02 -0.09 -0.04 0.89 0.84 1u7lA1 ILE 39 H -0.18 0.10 0.17 -0.55 8.25 7.78 1u7lA1 ILE 39 HA -0.08 0.03 0.30 -0.75 4.18 3.68 1u7lA1 ILE 39 HB -0.04 0.04 0.15 -0.04 1.89 1.99 1u7lA1 ILE 39 HG12 -0.07 -0.03 -0.38 -0.04 1.49 0.97 1u7lA1 ILE 39 HG13 -0.06 -0.07 0.03 -0.04 1.21 1.06 1u7lA1 ILE 39 HG23 -0.03 -0.00 -0.06 -0.04 0.93 0.80 1u7lA1 ILE 39 HD13 -0.02 0.02 -0.09 -0.04 0.88 0.75 1u7lA1 GLY 40 H -0.15 0.48 -0.22 -0.55 8.43 8.00 1u7lA1 GLY 40 HA2 -0.09 0.05 0.27 -0.51 4.01 3.72 1u7lA1 GLY 40 HA3 -0.06 -0.01 0.38 -0.51 4.01 3.81 1u7lA1 GLY 41 H -0.16 0.30 -0.80 -0.55 8.43 7.23 1u7lA1 GLY 41 HA2 -0.09 0.07 -0.07 -0.51 4.01 3.41 1u7lA1 GLY 41 HA3 -0.06 0.07 0.45 -0.51 4.01 3.96 1u7lA1 ARG 42 H -0.06 0.21 -0.35 -0.55 8.46 7.71 1u7lA1 ARG 42 HA -0.01 0.16 0.52 -0.75 4.34 4.25 1u7lA1 ARG 42 HB2 -0.03 0.03 0.06 -0.04 1.90 1.92 1u7lA1 ARG 42 HB3 -0.02 -0.10 0.09 -0.04 1.80 1.73 1u7lA1 ARG 42 HG2 -0.02 -0.07 -0.05 -0.04 1.67 1.49 1u7lA1 ARG 42 HG3 -0.03 0.12 -0.25 -0.04 1.67 1.47 1u7lA1 ARG 42 HD2 -0.03 0.19 0.05 -0.04 3.22 3.38 1u7lA1 ARG 42 HD3 -0.02 -0.11 -0.00 -0.04 3.22 3.05 1u7lA1 ALA 43 H -0.02 0.08 -0.16 -0.55 8.40 7.76 1u7lA1 ALA 43 HA 0.04 0.14 0.76 -0.75 4.34 4.53 1u7lA1 ALA 43 HB3 0.04 -0.01 -0.04 -0.04 1.41 1.36 1u7lA1 PHE 44 H 0.16 0.46 0.23 -0.55 8.34 8.64 1u7lA1 PHE 44 HA 0.02 0.20 0.88 -0.75 4.62 4.97 1u7lA1 PHE 44 HB2 0.01 0.05 0.05 -0.04 3.15 3.22 1u7lA1 PHE 44 HB3 0.01 -0.10 0.22 -0.04 3.06 3.16 1u7lA1 PHE 44 HD2 0.05 -0.01 0.02 -0.04 7.28 7.30 1u7lA1 PHE 44 HE2 0.05 -0.02 -0.05 -0.04 7.38 7.33 1u7lA1 PHE 44 HZ 0.04 -0.02 -0.04 -0.04 7.32 7.26 1u7lA1 VAL 45 H 0.11 0.25 0.06 -0.55 8.24 8.11 1u7lA1 VAL 45 HA -0.11 0.21 0.80 -0.75 4.13 4.27 1u7lA1 VAL 45 HB 0.06 -0.01 -0.05 -0.04 2.12 2.08 1u7lA1 VAL 45 HG13 -0.13 -0.02 -0.20 -0.04 0.97 0.58 1u7lA1 VAL 45 HG23 0.18 0.02 -0.27 -0.04 0.95 0.84 1u7lA1 SER 46 H -0.18 0.71 0.39 -0.55 8.46 8.84 1u7lA1 SER 46 HA -0.15 0.11 0.93 -0.75 4.49 4.63 1u7lA1 SER 46 HB2 -0.14 -0.01 0.10 -0.04 3.95 3.85 1u7lA1 SER 46 HB3 -0.09 0.19 0.18 -0.04 3.93 4.17 1u7lA1 ASP 47 H -0.03 0.10 0.18 -0.55 8.40 8.09 1u7lA1 ASP 47 HA -0.01 0.16 0.77 -0.75 4.63 4.79 1u7lA1 ASP 47 HB2 -0.01 0.01 0.11 -0.04 2.71 2.78 1u7lA1 ASP 47 HB3 0.00 0.01 -0.01 -0.04 2.70 2.67 1u7lA1 PHE 48 H 0.12 0.63 0.18 -0.55 8.34 8.72 1u7lA1 PHE 48 HA 0.02 0.18 0.80 -0.75 4.62 4.86 1u7lA1 PHE 48 HB2 -0.03 -0.02 -0.27 -0.04 3.15 2.80 1u7lA1 PHE 48 HB3 -0.01 -0.05 -0.21 -0.04 3.06 2.75 1u7lA1 PHE 48 HD2 -0.02 0.05 -0.15 -0.04 7.28 7.11 1u7lA1 PHE 48 HE2 -0.22 -0.05 -0.10 -0.04 7.38 6.97 1u7lA1 PHE 48 HZ -0.72 0.00 -0.08 -0.04 7.32 6.49 1u7lA1 LYS 49 H -0.20 0.27 0.01 -0.55 8.42 7.94 1u7lA1 LYS 49 HA -0.01 0.07 0.47 -0.75 4.32 4.10 1u7lA1 LYS 49 HB2 -0.10 0.14 0.13 -0.04 1.87 2.00 1u7lA1 LYS 49 HB3 -0.06 -0.04 -0.03 -0.04 1.79 1.62 1u7lA1 LYS 49 HG2 -0.03 -0.02 -0.09 -0.04 1.46 1.29 1u7lA1 LYS 49 HG3 -0.05 0.06 -0.10 -0.04 1.46 1.33 1u7lA1 LYS 49 HD2 -0.06 0.05 -0.01 -0.04 1.69 1.63 1u7lA1 LYS 49 HD3 -0.04 -0.05 -0.02 -0.04 1.68 1.53 1u7lA1 LYS 49 HE2 -0.03 0.08 -0.02 -0.04 2.99 2.97 1u7lA1 LYS 49 HE3 -0.03 -0.04 -0.01 -0.04 2.99 2.88 1u7lA1 ILE 50 H 0.03 0.25 0.21 -0.55 8.25 8.19 1u7lA1 ILE 50 HA 0.06 0.14 0.89 -0.75 4.18 4.51 1u7lA1 ILE 50 HB 0.18 -0.00 0.07 -0.04 1.89 2.09 1u7lA1 ILE 50 HG12 0.28 0.02 -0.24 -0.04 1.49 1.51 1u7lA1 ILE 50 HG13 0.30 0.12 -0.37 -0.04 1.21 1.21 1u7lA1 ILE 50 HG23 0.15 0.05 -0.07 -0.04 0.93 1.02 1u7lA1 ILE 50 HD13 0.38 0.03 -0.06 -0.04 0.88 1.19 1u7lA1 PRO 51 HA -0.36 0.06 0.40 -0.51 4.44 4.04 1u7lA1 PRO 51 HB2 -1.66 -0.02 -0.21 -0.04 2.28 0.35 1u7lA1 PRO 51 HB3 -0.65 0.03 0.01 -0.04 2.02 1.37 1u7lA1 PRO 51 HG2 -1.26 0.01 0.01 -0.04 2.03 0.75 1u7lA1 PRO 51 HG3 -0.33 0.03 0.04 -0.04 2.03 1.73 1u7lA1 PRO 51 HD2 -0.49 0.09 0.15 -0.04 3.68 3.39 1u7lA1 PRO 51 HD3 -0.02 0.19 0.17 -0.04 3.65 3.95 1u7lA1 GLU 52 H -0.33 0.12 0.12 -0.55 8.60 7.96 1u7lA1 GLU 52 HA -0.29 0.16 0.80 -0.75 4.29 4.21 1u7lA1 GLU 52 HB2 -0.07 0.04 0.15 -0.04 2.09 2.16 1u7lA1 GLU 52 HB3 -0.13 -0.05 0.22 -0.04 1.99 1.99 1u7lA1 GLU 52 HG2 0.03 0.08 -0.14 -0.04 2.34 2.27 1u7lA1 GLU 52 HG3 0.14 0.03 0.07 -0.04 2.34 2.54 1u7lA1 PHE 53 H -1.24 0.22 0.03 -0.55 8.34 6.80 1u7lA1 PHE 53 HA -0.36 0.09 0.23 -0.75 4.62 3.83 1u7lA1 PHE 53 HB2 -0.62 -0.04 -0.05 -0.04 3.15 2.40 1u7lA1 PHE 53 HB3 -0.29 -0.02 -0.04 -0.04 3.06 2.66 1u7lA1 PHE 53 HD2 -0.92 0.00 -0.03 -0.04 7.28 6.30 1u7lA1 PHE 53 HE2 -1.34 0.05 -0.13 -0.04 7.38 5.91 1u7lA1 PHE 53 HZ -0.51 -0.01 -0.08 -0.04 7.32 6.67 1u7lA1 LYS 54 H 0.04 0.27 0.12 -0.55 8.42 8.29 1u7lA1 LYS 54 HA 0.04 0.12 0.55 -0.75 4.32 4.27 1u7lA1 LYS 54 HB2 0.01 0.17 0.03 -0.04 1.87 2.04 1u7lA1 LYS 54 HB3 0.03 -0.01 -0.04 -0.04 1.79 1.73 1u7lA1 LYS 54 HG2 0.03 -0.10 -0.45 -0.04 1.46 0.90 1u7lA1 LYS 54 HG3 0.02 0.05 -0.08 -0.04 1.46 1.41 1u7lA1 LYS 54 HD2 0.03 -0.10 -0.34 -0.04 1.69 1.23 1u7lA1 LYS 54 HD3 0.02 -0.04 -0.11 -0.04 1.68 1.52 1u7lA1 LYS 54 HE2 0.01 -0.02 -0.04 -0.04 2.99 2.90 1u7lA1 LYS 54 HE3 0.02 0.06 -0.10 -0.04 2.99 2.92 1u7lA1 ILE 55 H 0.10 0.30 0.15 -0.55 8.25 8.25 1u7lA1 ILE 55 HA 0.09 -0.04 0.59 -0.75 4.18 4.07 1u7lA1 ILE 55 HB 0.08 0.05 0.08 -0.04 1.89 2.06 1u7lA1 ILE 55 HG12 0.21 -0.03 -0.06 -0.04 1.49 1.57 1u7lA1 ILE 55 HG13 0.30 0.15 -0.05 -0.04 1.21 1.56 1u7lA1 ILE 55 HG23 0.05 -0.04 -0.29 -0.04 0.93 0.61 1u7lA1 ILE 55 HD13 0.09 0.02 -0.03 -0.04 0.88 0.92 1u7lA1 GLY 56 H 0.03 0.03 0.18 -0.55 8.43 8.13 1u7lA1 GLY 56 HA2 0.02 0.15 0.39 -0.51 4.01 4.06 1u7lA1 GLY 56 HA3 0.02 -0.05 0.33 -0.51 4.01 3.81 1u7lA1 SER 57 H 0.02 0.13 -0.08 -0.55 8.46 7.99 1u7lA1 SER 57 HA 0.02 0.21 0.61 -0.75 4.49 4.58 1u7lA1 SER 57 HB2 0.01 0.22 -0.11 -0.04 3.95 4.03 1u7lA1 SER 57 HB3 0.01 -0.08 -0.04 -0.04 3.93 3.78 1u7lA1 LEU 58 H 0.01 0.27 0.12 -0.55 8.37 8.23 1u7lA1 LEU 58 HA 0.01 0.11 0.43 -0.75 4.35 4.15 1u7lA1 LEU 58 HB2 0.01 -0.01 0.13 -0.04 1.64 1.73 1u7lA1 LEU 58 HB3 0.00 0.08 0.04 -0.04 1.64 1.73 1u7lA1 LEU 58 HG 0.01 -0.02 0.06 -0.04 1.64 1.65 1u7lA1 LEU 58 HD13 0.00 0.03 0.02 -0.04 0.93 0.94 1u7lA1 LEU 58 HD23 0.01 0.01 -0.00 -0.04 0.89 0.87 1u7lA1 ASP 59 H 0.01 0.05 -0.27 -0.55 8.40 7.65 1u7lA1 ASP 59 HA 0.00 0.15 0.38 -0.75 4.63 4.41 1u7lA1 ASP 59 HB2 0.00 -0.04 0.00 -0.04 2.71 2.63 1u7lA1 ASP 59 HB3 0.00 0.05 0.00 -0.04 2.70 2.71 1u7lA1 THR 60 H 0.01 0.38 -0.40 -0.55 8.28 7.72 1u7lA1 THR 60 HA -0.00 0.23 0.85 -0.75 4.39 4.72 1u7lA1 THR 60 HB 0.00 -0.04 0.15 -0.04 4.32 4.38 1u7lA1 THR 60 HG23 0.00 0.01 -0.08 -0.04 1.22 1.11 1u7lA1 LEU 61 H 0.00 0.42 -0.26 -0.55 8.37 7.99 1u7lA1 LEU 61 HA 0.00 0.00 0.37 -0.75 4.35 3.97 1u7lA1 LEU 61 HB2 -0.01 0.17 0.15 -0.04 1.64 1.90 1u7lA1 LEU 61 HB3 -0.02 0.07 0.00 -0.04 1.64 1.65 1u7lA1 LEU 61 HG 0.01 -0.03 0.06 -0.04 1.64 1.64 1u7lA1 LEU 61 HD13 -0.00 0.04 0.01 -0.04 0.93 0.94 1u7lA1 LEU 61 HD23 0.03 -0.01 0.01 -0.04 0.89 0.88 1u7lA1 ILE 62 H -0.01 0.19 -0.18 -0.55 8.25 7.70 1u7lA1 ILE 62 HA -0.02 0.13 0.37 -0.75 4.18 3.90 1u7lA1 ILE 62 HB -0.01 0.01 0.09 -0.04 1.89 1.94 1u7lA1 ILE 62 HG12 -0.02 0.07 0.02 -0.04 1.49 1.51 1u7lA1 ILE 62 HG13 -0.02 -0.07 0.01 -0.04 1.21 1.09 1u7lA1 ILE 62 HG23 -0.01 0.02 -0.06 -0.04 0.93 0.83 1u7lA1 ILE 62 HD13 -0.01 0.03 0.02 -0.04 0.88 0.87 1u7lA1 VAL 63 H -0.01 0.10 -0.26 -0.55 8.24 7.53 1u7lA1 VAL 63 HA -0.01 0.08 0.43 -0.75 4.13 3.87 1u7lA1 VAL 63 HB -0.00 0.02 0.13 -0.04 2.12 2.23 1u7lA1 VAL 63 HG13 -0.01 0.00 -0.08 -0.04 0.97 0.84 1u7lA1 VAL 63 HG23 -0.00 0.01 0.03 -0.04 0.95 0.94 1u7lA1 GLU 64 H -0.01 0.58 -0.09 -0.55 8.60 8.53 1u7lA1 GLU 64 HA -0.02 -0.00 0.54 -0.75 4.29 4.05 1u7lA1 GLU 64 HB2 -0.01 0.12 0.15 -0.04 2.09 2.31 1u7lA1 GLU 64 HB3 -0.02 -0.01 -0.04 -0.04 1.99 1.88 1u7lA1 GLU 64 HG2 -0.02 -0.04 -0.05 -0.04 2.34 2.19 1u7lA1 GLU 64 HG3 -0.01 0.00 0.02 -0.04 2.34 2.32 1u7lA1 SER 65 H -0.02 0.64 -0.15 -0.55 8.46 8.39 1u7lA1 SER 65 HA -0.03 -0.00 0.43 -0.75 4.49 4.14 1u7lA1 SER 65 HB2 -0.03 -0.00 0.06 -0.04 3.95 3.94 1u7lA1 SER 65 HB3 -0.02 0.16 0.20 -0.04 3.93 4.24 1u7lA1 GLU 66 H -0.01 0.49 -0.12 -0.55 8.60 8.41 1u7lA1 GLU 66 HA -0.01 0.05 0.45 -0.75 4.29 4.02 1u7lA1 GLU 66 HB2 -0.01 0.07 0.19 -0.04 2.09 2.30 1u7lA1 GLU 66 HB3 -0.01 -0.04 0.03 -0.04 1.99 1.94 1u7lA1 GLU 66 HG2 -0.00 -0.00 0.04 -0.04 2.34 2.33 1u7lA1 GLU 66 HG3 -0.01 0.08 0.07 -0.04 2.34 2.44 1u7lA1 GLU 67 H -0.02 0.55 -0.08 -0.55 8.60 8.50 1u7lA1 GLU 67 HA -0.02 0.02 0.47 -0.75 4.29 4.01 1u7lA1 GLU 67 HB2 -0.02 0.03 0.11 -0.04 2.09 2.18 1u7lA1 GLU 67 HB3 -0.02 0.05 0.13 -0.04 1.99 2.11 1u7lA1 GLU 67 HG2 -0.02 -0.03 -0.03 -0.04 2.34 2.21 1u7lA1 GLU 67 HG3 -0.03 -0.03 -0.14 -0.04 2.34 2.10 1u7lA1 LEU 68 H -0.04 0.69 -0.13 -0.55 8.37 8.34 1u7lA1 LEU 68 HA -0.05 -0.04 0.49 -0.75 4.35 3.99 1u7lA1 LEU 68 HB2 -0.06 0.14 0.17 -0.04 1.64 1.86 1u7lA1 LEU 68 HB3 -0.09 -0.04 0.00 -0.04 1.64 1.47 1u7lA1 LEU 68 HG -0.05 0.00 0.02 -0.04 1.64 1.57 1u7lA1 LEU 68 HD13 -0.06 -0.02 -0.27 -0.04 0.93 0.53 1u7lA1 LEU 68 HD23 -0.07 0.00 0.01 -0.04 0.89 0.79 1u7lA1 SER 69 H -0.04 0.61 -0.11 -0.55 8.46 8.37 1u7lA1 SER 69 HA -0.07 0.01 0.49 -0.75 4.49 4.16 1u7lA1 SER 69 HB2 -0.01 0.03 0.13 -0.04 3.95 4.05 1u7lA1 SER 69 HB3 -0.01 0.16 0.20 -0.04 3.93 4.23 1u7lA1 LYS 70 H -0.02 0.47 -0.16 -0.55 8.42 8.15 1u7lA1 LYS 70 HA -0.01 0.02 0.39 -0.75 4.32 3.97 1u7lA1 LYS 70 HB2 -0.01 0.01 0.12 -0.04 1.87 1.95 1u7lA1 LYS 70 HB3 -0.02 0.12 0.22 -0.04 1.79 2.08 1u7lA1 LYS 70 HG2 -0.02 -0.02 -0.31 -0.04 1.46 1.07 1u7lA1 LYS 70 HG3 -0.01 -0.03 0.00 -0.04 1.46 1.38 1u7lA1 LYS 70 HD2 -0.01 -0.01 -0.00 -0.04 1.69 1.63 1u7lA1 LYS 70 HD3 -0.01 0.01 0.02 -0.04 1.68 1.65 1u7lA1 LYS 70 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.89 1u7lA1 LYS 70 HE3 -0.02 -0.01 -0.06 -0.04 2.99 2.86 1u7lA1 VAL 71 H -0.03 0.60 -0.06 -0.55 8.24 8.20 1u7lA1 VAL 71 HA -0.03 -0.00 0.50 -0.75 4.13 3.85 1u7lA1 VAL 71 HB -0.03 0.07 0.15 -0.04 2.12 2.27 1u7lA1 VAL 71 HG13 -0.02 -0.02 -0.07 -0.04 0.97 0.82 1u7lA1 VAL 71 HG23 -0.03 0.04 0.04 -0.04 0.95 0.95 1u7lA1 ASP 72 H -0.03 0.70 -0.06 -0.55 8.40 8.47 1u7lA1 ASP 72 HA 0.15 -0.02 0.47 -0.75 4.63 4.47 1u7lA1 ASP 72 HB2 -0.11 0.12 0.11 -0.04 2.71 2.79 1u7lA1 ASP 72 HB3 -0.06 0.10 0.15 -0.04 2.70 2.85 1u7lA1 ASN 73 H 0.01 0.59 -0.17 -0.55 8.53 8.41 1u7lA1 ASN 73 HA 0.06 0.01 0.45 -0.75 4.76 4.52 1u7lA1 ASN 73 HB2 -0.00 0.13 0.18 -0.04 2.88 3.15 1u7lA1 ASN 73 HB3 0.01 -0.06 0.05 -0.04 2.79 2.75 1u7lA1 ASN 73 HD21 0.01 -0.07 0.01 -0.04 7.03 6.94 1u7lA1 ASN 73 HD22 -0.00 0.03 -0.08 -0.04 7.74 7.65 1u7lA1 GLN 74 H -0.02 0.59 -0.04 -0.55 8.47 8.44 1u7lA1 GLN 74 HA -0.06 0.01 0.52 -0.75 4.36 4.08 1u7lA1 GLN 74 HB2 -0.04 0.07 0.25 -0.04 2.15 2.39 1u7lA1 GLN 74 HB3 -0.06 -0.06 0.02 -0.04 2.02 1.88 1u7lA1 GLN 74 HG2 -0.03 -0.05 0.06 -0.04 2.40 2.33 1u7lA1 GLN 74 HG3 -0.03 0.15 0.11 -0.04 2.39 2.58 1u7lA1 GLN 74 HE21 -0.02 -0.04 -0.04 -0.04 6.97 6.82 1u7lA1 GLN 74 HE22 -0.03 0.02 0.02 -0.04 7.69 7.65 1u7lA1 ILE 75 H -0.09 0.80 0.02 -0.55 8.25 8.43 1u7lA1 ILE 75 HA -0.24 -0.00 0.55 -0.75 4.18 3.73 1u7lA1 ILE 75 HB -0.13 0.11 0.14 -0.04 1.89 1.96 1u7lA1 ILE 75 HG12 -0.10 -0.07 0.00 -0.04 1.49 1.28 1u7lA1 ILE 75 HG13 -0.07 0.11 0.09 -0.04 1.21 1.30 1u7lA1 ILE 75 HG23 -0.48 -0.02 -0.06 -0.04 0.93 0.33 1u7lA1 ILE 75 HD13 0.01 -0.02 -0.11 -0.04 0.88 0.72 1u7lA1 GLY 76 H -0.27 0.59 -0.15 -0.55 8.43 8.05 1u7lA1 GLY 76 HA2 -1.51 -0.02 0.43 -0.51 4.01 2.41 1u7lA1 GLY 76 HA3 -0.18 0.10 0.33 -0.51 4.01 3.75 1u7lA1 ALA 77 H -0.16 0.54 -0.18 -0.55 8.40 8.05 1u7lA1 ALA 77 HA -0.09 0.01 0.47 -0.75 4.34 3.97 1u7lA1 ALA 77 HB3 -0.06 0.03 0.13 -0.04 1.41 1.47 1u7lA1 SER 78 H -0.19 0.53 -0.09 -0.55 8.46 8.16 1u7lA1 SER 78 HA -0.10 -0.01 0.48 -0.75 4.49 4.10 1u7lA1 SER 78 HB2 -0.11 -0.01 0.13 -0.04 3.95 3.92 1u7lA1 SER 78 HB3 -0.20 0.11 0.25 -0.04 3.93 4.05 1u7lA1 ILE 79 H -0.39 0.73 -0.03 -0.55 8.25 8.01 1u7lA1 ILE 79 HA -0.08 -0.03 0.43 -0.75 4.18 3.75 1u7lA1 ILE 79 HB -0.57 0.06 0.10 -0.04 1.89 1.44 1u7lA1 ILE 79 HG12 0.12 0.00 0.01 -0.04 1.49 1.58 1u7lA1 ILE 79 HG13 0.16 -0.06 0.11 -0.04 1.21 1.38 1u7lA1 ILE 79 HG23 -0.67 0.06 0.05 -0.04 0.93 0.33 1u7lA1 ILE 79 HD13 -0.24 0.00 -0.01 -0.04 0.88 0.60 1u7lA1 GLY 80 H -0.17 0.54 -0.22 -0.55 8.43 8.03 1u7lA1 GLY 80 HA2 0.02 0.01 0.41 -0.51 4.01 3.94 1u7lA1 GLY 80 HA3 -0.03 0.08 0.34 -0.51 4.01 3.89 1u7lA1 LYS 81 H -0.07 0.51 -0.13 -0.55 8.42 8.17 1u7lA1 LYS 81 HA -0.06 0.00 0.51 -0.75 4.32 4.02 1u7lA1 LYS 81 HB2 -0.05 0.00 0.12 -0.04 1.87 1.89 1u7lA1 LYS 81 HB3 -0.07 0.14 0.21 -0.04 1.79 2.02 1u7lA1 LYS 81 HG2 -0.07 -0.02 -0.01 -0.04 1.46 1.31 1u7lA1 LYS 81 HG3 -0.14 -0.02 -0.24 -0.04 1.46 1.02 1u7lA1 LYS 81 HD2 -0.14 -0.06 0.07 -0.04 1.69 1.51 1u7lA1 LYS 81 HD3 -0.05 0.01 0.03 -0.04 1.68 1.63 1u7lA1 LYS 81 HE2 -0.01 -0.00 -0.02 -0.04 2.99 2.92 1u7lA1 LYS 81 HE3 -0.30 -0.01 -0.03 -0.04 2.99 2.60 1u7lA1 ILE 82 H -0.04 0.62 -0.00 -0.55 8.25 8.28 1u7lA1 ILE 82 HA -0.08 -0.02 0.46 -0.75 4.18 3.79 1u7lA1 ILE 82 HB 0.09 0.11 0.17 -0.04 1.89 2.21 1u7lA1 ILE 82 HG12 -0.02 -0.07 0.03 -0.04 1.49 1.39 1u7lA1 ILE 82 HG13 -0.04 0.13 0.08 -0.04 1.21 1.33 1u7lA1 ILE 82 HG23 0.09 -0.04 -0.06 -0.04 0.93 0.88 1u7lA1 ILE 82 HD13 -0.01 -0.03 -0.18 -0.04 0.88 0.61 1u7lA1 ILE 83 H 0.03 0.62 -0.16 -0.55 8.25 8.19 1u7lA1 ILE 83 HA -0.06 -0.01 0.37 -0.75 4.18 3.72 1u7lA1 ILE 83 HB 0.05 0.13 0.19 -0.04 1.89 2.22 1u7lA1 ILE 83 HG12 -0.07 0.01 0.01 -0.04 1.49 1.40 1u7lA1 ILE 83 HG13 0.16 -0.07 0.05 -0.04 1.21 1.31 1u7lA1 ILE 83 HG23 0.02 -0.01 -0.12 -0.04 0.93 0.78 1u7lA1 ILE 83 HD13 0.27 -0.02 -0.01 -0.04 0.88 1.09 1u7lA1 GLU 84 H -0.02 0.54 -0.09 -0.55 8.60 8.48 1u7lA1 GLU 84 HA -0.00 0.00 0.41 -0.75 4.29 3.94 1u7lA1 GLU 84 HB2 -0.05 0.15 0.23 -0.04 2.09 2.38 1u7lA1 GLU 84 HB3 -0.03 -0.07 -0.04 -0.04 1.99 1.82 1u7lA1 GLU 84 HG2 0.01 -0.06 0.05 -0.04 2.34 2.30 1u7lA1 GLU 84 HG3 0.00 0.21 0.10 -0.04 2.34 2.61 1u7lA1 ILE 85 H -0.12 0.60 -0.17 -0.55 8.25 8.01 1u7lA1 ILE 85 HA -0.11 -0.00 0.50 -0.75 4.18 3.82 1u7lA1 ILE 85 HB -0.17 0.15 0.20 -0.04 1.89 2.02 1u7lA1 ILE 85 HG12 -1.13 -0.06 0.03 -0.04 1.49 0.29 1u7lA1 ILE 85 HG13 -0.40 0.14 0.08 -0.04 1.21 0.99 1u7lA1 ILE 85 HG23 -0.11 -0.02 -0.11 -0.04 0.93 0.65 1u7lA1 ILE 85 HD13 -0.50 -0.03 -0.07 -0.04 0.88 0.24 1u7lA1 LEU 86 H -0.07 0.62 -0.05 -0.55 8.37 8.33 1u7lA1 LEU 86 HA -0.05 -0.00 0.40 -0.75 4.35 3.95 1u7lA1 LEU 86 HB2 -0.09 0.14 0.07 -0.04 1.64 1.72 1u7lA1 LEU 86 HB3 -0.08 -0.08 -0.13 -0.04 1.64 1.31 1u7lA1 LEU 86 HG -0.06 0.07 0.02 -0.04 1.64 1.62 1u7lA1 LEU 86 HD13 -0.14 -0.00 -0.20 -0.04 0.93 0.55 1u7lA1 LEU 86 HD23 -0.06 -0.02 -0.03 -0.04 0.89 0.74 1u7lA1 GLN 87 H -0.03 0.72 -0.15 -0.55 8.47 8.46 1u7lA1 GLN 87 HA -0.00 0.13 0.55 -0.75 4.36 4.28 1u7lA1 GLN 87 HB2 0.01 0.10 0.16 -0.04 2.15 2.37 1u7lA1 GLN 87 HB3 0.02 -0.09 -0.04 -0.04 2.02 1.87 1u7lA1 GLN 87 HG2 0.02 0.02 -0.29 -0.04 2.40 2.11 1u7lA1 GLN 87 HG3 -0.01 0.04 -0.10 -0.04 2.39 2.28 1u7lA1 GLN 87 HE21 0.08 -0.07 0.00 -0.04 6.97 6.94 1u7lA1 GLN 87 HE22 0.05 0.39 0.03 -0.04 7.69 8.12 1u7lA1 GLY 88 H 0.01 0.61 -0.11 -0.55 8.43 8.40 1u7lA1 GLY 88 HA2 0.04 -0.02 0.45 -0.51 4.01 3.98 1u7lA1 GLY 88 HA3 0.06 0.02 0.35 -0.51 4.01 3.94 1u7lA1 LEU 89 H 0.01 0.27 -0.53 -0.55 8.37 7.57 1u7lA1 LEU 89 HA 0.03 0.12 0.74 -0.75 4.35 4.49 1u7lA1 LEU 89 HB2 -0.03 0.02 0.09 -0.04 1.64 1.68 1u7lA1 LEU 89 HB3 -0.03 -0.06 0.15 -0.04 1.64 1.66 1u7lA1 LEU 89 HG 0.03 0.08 -0.10 -0.04 1.64 1.61 1u7lA1 LEU 89 HD13 -0.07 -0.03 -0.14 -0.04 0.93 0.65 1u7lA1 LEU 89 HD23 -0.09 -0.01 -0.02 -0.04 0.89 0.73 1u7lA1 ASN 90 H 0.01 0.47 -0.30 -0.55 8.53 8.17 1u7lA1 ASN 90 HA 0.00 0.12 0.41 -0.75 4.76 4.54 1u7lA1 ASN 90 HB2 0.00 0.11 0.03 -0.04 2.88 2.98 1u7lA1 ASN 90 HB3 -0.00 -0.08 0.21 -0.04 2.79 2.88 1u7lA1 ASN 90 HD21 0.02 -0.06 0.03 -0.04 7.03 6.98 1u7lA1 ASN 90 HD22 0.01 0.10 0.13 -0.04 7.74 7.94 1u7lA1 GLU 91 H -0.02 0.56 -0.12 -0.55 8.60 8.47 1u7lA1 GLU 91 HA -0.03 0.12 0.78 -0.75 4.29 4.40 1u7lA1 GLU 91 HB2 -0.05 -0.03 0.04 -0.04 2.09 2.01 1u7lA1 GLU 91 HB3 -0.05 -0.07 0.12 -0.04 1.99 1.95 1u7lA1 GLU 91 HG2 -0.03 0.10 -0.14 -0.04 2.34 2.22 1u7lA1 GLU 91 HG3 -0.05 -0.10 0.03 -0.04 2.34 2.19 1u7lA1 THR 92 H -0.03 0.26 -0.08 -0.55 8.28 7.88 1u7lA1 THR 92 HA -0.04 0.08 0.35 -0.75 4.39 4.02 1u7lA1 THR 92 HB -0.10 0.01 -0.23 -0.04 4.32 3.96 1u7lA1 THR 92 HG23 -0.06 0.00 -0.27 -0.04 1.22 0.85 1u7lA1 SER 93 H 0.02 0.29 0.24 -0.55 8.46 8.46 1u7lA1 SER 93 HA 0.02 0.14 0.83 -0.75 4.49 4.73 1u7lA1 SER 93 HB2 0.07 -0.20 0.14 -0.04 3.95 3.92 1u7lA1 SER 93 HB3 0.02 -0.04 0.06 -0.04 3.93 3.93 1u7lA1 THR 94 H 0.06 -0.01 0.17 -0.55 8.28 7.94 1u7lA1 THR 94 HA 0.08 0.23 0.71 -0.75 4.39 4.66 1u7lA1 THR 94 HB 0.07 -0.09 0.17 -0.04 4.32 4.43 1u7lA1 THR 94 HG23 0.11 0.01 -0.12 -0.04 1.22 1.17 1u7lA1 ASN 95 H 0.07 0.06 0.16 -0.55 8.53 8.28 1u7lA1 ASN 95 HA 0.12 0.04 0.38 -0.75 4.76 4.55 1u7lA1 ASN 95 HB2 0.05 -0.05 0.10 -0.04 2.88 2.94 1u7lA1 ASN 95 HB3 0.06 0.43 0.19 -0.04 2.79 3.43 1u7lA1 ASN 95 HD21 0.06 -0.01 0.03 -0.04 7.03 7.07 1u7lA1 ASN 95 HD22 0.06 -0.01 0.06 -0.04 7.74 7.81 1u7lA1 ALA 96 H 0.04 0.14 -0.26 -0.55 8.40 7.78 1u7lA1 ALA 96 HA -0.18 0.16 0.57 -0.75 4.34 4.14 1u7lA1 ALA 96 HB3 -0.06 0.01 -0.04 -0.04 1.41 1.28 1u7lA1 TYR 97 H -0.36 0.13 0.06 -0.55 8.29 7.57 1u7lA1 TYR 97 HA 0.01 -0.04 0.35 -0.75 4.56 4.12 1u7lA1 TYR 97 HB2 -0.01 0.09 0.10 -0.04 3.06 3.20 1u7lA1 TYR 97 HB3 -0.01 0.01 0.11 -0.04 2.98 3.05 1u7lA1 TYR 97 HD2 -0.00 -0.01 -0.18 -0.04 7.15 6.91 1u7lA1 TYR 97 HE2 -0.00 0.01 -0.03 -0.04 6.85 6.79 1u7lA1 ARG 98 H 0.05 0.03 -0.11 -0.55 8.46 7.88 1u7lA1 ARG 98 HA 0.04 0.40 0.82 -0.75 4.34 4.85 1u7lA1 ARG 98 HB2 0.10 -0.15 0.07 -0.04 1.90 1.88 1u7lA1 ARG 98 HB3 0.08 0.01 0.19 -0.04 1.80 2.04 1u7lA1 ARG 98 HG2 0.07 0.20 -0.00 -0.04 1.67 1.90 1u7lA1 ARG 98 HG3 0.01 -0.23 -0.43 -0.04 1.67 0.98 1u7lA1 ARG 98 HD2 0.16 -0.08 0.01 -0.04 3.22 3.27 1u7lA1 ARG 98 HD3 0.18 0.17 0.01 -0.04 3.22 3.54 1u7lA1 THR 99 H 0.03 0.14 -0.28 -0.55 8.28 7.62 1u7lA1 THR 99 HA -0.08 0.22 0.80 -0.75 4.39 4.57 1u7lA1 THR 99 HB 0.05 0.07 0.17 -0.04 4.32 4.57 1u7lA1 THR 99 HG23 0.19 -0.02 -0.13 -0.04 1.22 1.23 1u7lA1 LEU 100 H -0.12 0.20 0.16 -0.55 8.37 8.05 1u7lA1 LEU 100 HA -0.09 0.20 0.62 -0.75 4.35 4.33 1u7lA1 LEU 100 HB2 -0.08 -0.03 0.01 -0.04 1.64 1.50 1u7lA1 LEU 100 HB3 -0.07 0.06 0.14 -0.04 1.64 1.73 1u7lA1 LEU 100 HG -0.55 -0.07 -0.32 -0.04 1.64 0.67 1u7lA1 LEU 100 HD13 -0.19 -0.01 -0.00 -0.04 0.93 0.68 1u7lA1 LEU 100 HD23 -0.13 0.03 0.05 -0.04 0.89 0.80 1u7lA1 PRO 101 HA -0.02 0.05 0.54 -0.51 4.44 4.50 1u7lA1 PRO 101 HB2 -0.01 -0.10 -0.13 -0.04 2.28 2.00 1u7lA1 PRO 101 HB3 0.00 0.03 -0.33 -0.04 2.02 1.69 1u7lA1 PRO 101 HG2 -0.01 0.06 -0.02 -0.04 2.03 2.02 1u7lA1 PRO 101 HG3 -0.00 0.03 -0.07 -0.04 2.03 1.95 1u7lA1 PRO 101 HD2 -0.02 0.11 0.17 -0.04 3.68 3.90 1u7lA1 PRO 101 HD3 -0.03 0.17 0.14 -0.04 3.65 3.89 1u7lA1 ILE 102 H -0.07 0.60 0.20 -0.55 8.25 8.43 1u7lA1 ILE 102 HA -0.12 0.13 0.86 -0.75 4.18 4.30 1u7lA1 ILE 102 HB -0.34 0.02 0.09 -0.04 1.89 1.61 1u7lA1 ILE 102 HG12 -0.37 -0.01 -0.02 -0.04 1.49 1.04 1u7lA1 ILE 102 HG13 -0.81 -0.00 -0.01 -0.04 1.21 0.34 1u7lA1 ILE 102 HG23 -0.63 0.01 -0.07 -0.04 0.93 0.19 1u7lA1 ILE 102 HD13 -0.47 0.03 -0.08 -0.04 0.88 0.32 1u7lA1 ASN 103 H -0.04 0.19 0.07 -0.55 8.53 8.20 1u7lA1 ASN 103 HA -0.00 0.03 0.30 -0.75 4.76 4.33 1u7lA1 ASN 103 HB2 0.07 0.20 -0.18 -0.04 2.88 2.92 1u7lA1 ASN 103 HB3 0.04 0.02 0.17 -0.04 2.79 2.98 1u7lA1 ASN 103 HD21 0.09 -0.02 -0.04 -0.04 7.03 7.02 1u7lA1 ASN 103 HD22 0.18 0.07 -0.07 -0.04 7.74 7.88 1u7lA1 ASN 104 H -0.01 0.04 -0.40 -0.55 8.53 7.62 1u7lA1 ASN 104 HA 0.00 -0.01 0.15 -0.75 4.76 4.15 1u7lA1 ASN 104 HB2 0.01 0.22 -0.14 -0.04 2.88 2.92 1u7lA1 ASN 104 HB3 0.01 -0.01 0.13 -0.04 2.79 2.88 1u7lA1 ASN 104 HD21 -0.00 0.00 -0.04 -0.04 7.03 6.95 1u7lA1 ASN 104 HD22 -0.00 0.03 -0.01 -0.04 7.74 7.71 1u7lA1 MET 105 H 0.02 0.38 -0.53 -0.55 8.47 7.79 1u7lA1 MET 105 HA 0.03 0.19 0.66 -0.75 4.52 4.65 1u7lA1 MET 105 HB2 0.06 -0.05 0.07 -0.04 2.15 2.20 1u7lA1 MET 105 HB3 0.05 0.07 -0.09 -0.04 2.03 2.02 1u7lA1 MET 105 HG2 0.10 0.28 -0.03 -0.04 2.63 2.94 1u7lA1 MET 105 HG3 0.13 -0.09 -0.20 -0.04 2.56 2.35 1u7lA1 MET 105 HE3 0.05 0.03 -0.07 -0.04 2.10 2.07 1u7lA1 PRO 106 HA 0.03 0.07 0.44 -0.51 4.44 4.47 1u7lA1 PRO 106 HB2 0.08 -0.11 0.02 -0.04 2.28 2.23 1u7lA1 PRO 106 HB3 0.08 0.07 0.08 -0.04 2.02 2.21 1u7lA1 PRO 106 HG2 0.06 0.08 0.06 -0.04 2.03 2.19 1u7lA1 PRO 106 HG3 0.05 0.08 0.04 -0.04 2.03 2.16 1u7lA1 PRO 106 HD2 0.06 0.08 0.18 -0.04 3.68 3.96 1u7lA1 PRO 106 HD3 0.04 0.22 0.18 -0.04 3.65 4.04 1u7lA1 VAL 107 H 0.01 0.17 0.12 -0.55 8.24 7.99 1u7lA1 VAL 107 HA -0.06 0.06 0.43 -0.75 4.13 3.81 1u7lA1 VAL 107 HB 0.01 -0.01 0.12 -0.04 2.12 2.19 1u7lA1 VAL 107 HG13 -0.02 0.01 -0.15 -0.04 0.97 0.76 1u7lA1 VAL 107 HG23 -0.38 0.05 0.09 -0.04 0.95 0.66 1u7lA1 PRO 108 HA 0.13 0.09 0.35 -0.51 4.44 4.50 1u7lA1 PRO 108 HB2 0.20 0.05 -0.05 -0.04 2.28 2.44 1u7lA1 PRO 108 HB3 0.35 0.08 0.02 -0.04 2.02 2.43 1u7lA1 PRO 108 HG2 0.17 0.07 0.00 -0.04 2.03 2.24 1u7lA1 PRO 108 HG3 0.34 0.06 -0.00 -0.04 2.03 2.38 1u7lA1 PRO 108 HD2 0.11 0.04 -0.12 -0.04 3.68 3.66 1u7lA1 PRO 108 HD3 0.12 0.04 0.06 -0.04 3.65 3.83 1u7lA1 GLU 109 H 0.12 0.14 -0.30 -0.55 8.60 8.01 1u7lA1 GLU 109 HA 0.12 0.08 0.46 -0.75 4.29 4.19 1u7lA1 GLU 109 HB2 0.09 -0.05 0.06 -0.04 2.09 2.15 1u7lA1 GLU 109 HB3 0.09 0.09 0.04 -0.04 1.99 2.17 1u7lA1 GLU 109 HG2 0.07 0.04 -0.21 -0.04 2.34 2.20 1u7lA1 GLU 109 HG3 0.08 -0.00 0.01 -0.04 2.34 2.38 1u7lA1 TYR 110 H 0.17 0.52 -0.15 -0.55 8.29 8.28 1u7lA1 TYR 110 HA 0.02 0.05 0.39 -0.75 4.56 4.26 1u7lA1 TYR 110 HB2 -0.01 0.07 0.01 -0.04 3.06 3.09 1u7lA1 TYR 110 HB3 -0.04 0.07 0.11 -0.04 2.98 3.08 1u7lA1 TYR 110 HD2 0.03 0.05 -0.11 -0.04 7.15 7.08 1u7lA1 TYR 110 HE2 0.11 -0.01 -0.08 -0.04 6.85 6.84 1u7lA1 LEU 111 H 0.06 0.56 -0.22 -0.55 8.37 8.22 1u7lA1 LEU 111 HA -0.22 -0.01 0.32 -0.75 4.35 3.69 1u7lA1 LEU 111 HB2 -0.10 0.08 0.05 -0.04 1.64 1.63 1u7lA1 LEU 111 HB3 -0.16 -0.04 -0.03 -0.04 1.64 1.37 1u7lA1 LEU 111 HG -0.05 0.10 -0.02 -0.04 1.64 1.63 1u7lA1 LEU 111 HD13 -0.70 -0.03 -0.13 -0.04 0.93 0.03 1u7lA1 LEU 111 HD23 -0.97 -0.01 -0.07 -0.04 0.89 -0.20 1u7lA1 GLU 112 H 0.03 0.37 -0.31 -0.55 8.60 8.14 1u7lA1 GLU 112 HA -0.01 0.10 0.59 -0.75 4.29 4.21 1u7lA1 GLU 112 HB2 -0.00 -0.06 0.15 -0.04 2.09 2.14 1u7lA1 GLU 112 HB3 0.04 -0.01 0.06 -0.04 1.99 2.03 1u7lA1 GLU 112 HG2 0.10 0.07 0.18 -0.04 2.34 2.65 1u7lA1 GLU 112 HG3 0.07 0.02 -0.10 -0.04 2.34 2.29 1u7lA1 ASN 113 H -0.08 0.31 -0.61 -0.55 8.53 7.60 1u7lA1 ASN 113 HA -0.05 0.16 0.85 -0.75 4.76 4.96 1u7lA1 ASN 113 HB2 -0.06 0.08 0.04 -0.04 2.88 2.89 1u7lA1 ASN 113 HB3 -0.06 -0.09 0.14 -0.04 2.79 2.74 1u7lA1 ASN 113 HD21 0.04 -0.10 -0.07 -0.04 7.03 6.86 1u7lA1 ASN 113 HD22 0.02 0.25 -0.04 -0.04 7.74 7.93 1u7lA1 PHE 114 H -0.06 0.23 -0.12 -0.55 8.34 7.83 1u7lA1 PHE 114 HA -0.49 -0.01 0.29 -0.75 4.62 3.65 1u7lA1 PHE 114 HB2 -0.31 0.03 0.09 -0.04 3.15 2.92 1u7lA1 PHE 114 HB3 -0.66 -0.03 0.08 -0.04 3.06 2.40 1u7lA1 PHE 114 HD2 -0.47 0.09 -0.12 -0.04 7.28 6.73 1u7lA1 PHE 114 HE2 0.06 -0.02 -0.10 -0.04 7.38 7.28 1u7lA1 PHE 114 HZ -0.74 -0.11 -0.16 -0.04 7.32 6.26 1u7lA1 GLN 115 H -0.78 0.16 0.17 -0.55 8.47 7.48 1u7lA1 GLN 115 HA -0.41 0.13 0.77 -0.75 4.36 4.09 1u7lA1 GLN 115 HB2 -0.23 -0.03 0.10 -0.04 2.15 1.96 1u7lA1 GLN 115 HB3 -0.17 -0.01 -0.01 -0.04 2.02 1.79 1u7lA1 GLN 115 HG2 -0.18 0.26 -0.24 -0.04 2.40 2.21 1u7lA1 GLN 115 HG3 -0.12 -0.03 -0.03 -0.04 2.39 2.18 1u7lA1 GLN 115 HE21 -0.05 -0.06 0.00 -0.04 6.97 6.82 1u7lA1 GLN 115 HE22 -0.06 0.01 -0.01 -0.04 7.69 7.60 1u7lA1 TRP 116 H -0.14 0.18 0.08 -0.55 7.97 7.54 1u7lA1 TRP 116 HA -0.40 0.03 0.45 -0.75 4.62 3.95 1u7lA1 TRP 116 HB2 -0.06 0.09 0.12 -0.04 3.23 3.34 1u7lA1 TRP 116 HB3 -0.08 -0.04 0.06 -0.04 3.23 3.13 1u7lA1 TRP 116 HD1 0.10 -0.14 -0.49 -0.04 7.22 6.66 1u7lA1 TRP 116 HE1 0.30 0.61 -0.04 -0.04 10.20 11.03 1u7lA1 TRP 116 HE3 0.31 0.05 0.04 -0.04 7.59 7.96 1u7lA1 TRP 116 HZ2 0.27 -0.01 -0.08 -0.04 7.44 7.58 1u7lA1 TRP 116 HZ3 0.26 0.17 0.12 -0.04 7.13 7.64 1u7lA1 TRP 116 HH2 0.04 -0.02 -0.08 -0.04 7.19 7.09 1u7lA1 GLN 117 H -0.01 0.15 0.15 -0.55 8.47 8.21 1u7lA1 GLN 117 HA -0.05 0.13 0.56 -0.75 4.36 4.25 1u7lA1 GLN 117 HB2 -0.36 -0.01 0.21 -0.04 2.15 1.95 1u7lA1 GLN 117 HB3 -0.22 -0.07 0.11 -0.04 2.02 1.80 1u7lA1 GLN 117 HG2 0.05 0.09 0.07 -0.04 2.40 2.58 1u7lA1 GLN 117 HG3 -0.11 0.00 0.04 -0.04 2.39 2.28 1u7lA1 GLN 117 HE21 -0.07 -0.02 -0.07 -0.04 6.97 6.78 1u7lA1 GLN 117 HE22 -0.13 0.45 -0.17 -0.04 7.69 7.79 1u7lA1 THR 118 H 0.13 0.39 0.18 -0.55 8.28 8.43 1u7lA1 THR 118 HA 0.48 0.15 0.08 -0.75 4.39 4.34 1u7lA1 THR 118 HB 0.13 -0.04 0.04 -0.04 4.32 4.41 1u7lA1 THR 118 HG23 0.20 0.07 0.01 -0.04 1.22 1.46 1u7lA1 ARG 119 H 0.01 0.06 -0.28 -0.55 8.46 7.70 1u7lA1 ARG 119 HA 0.02 0.15 0.64 -0.75 4.34 4.40 1u7lA1 ARG 119 HB2 -0.04 -0.01 -0.01 -0.04 1.90 1.80 1u7lA1 ARG 119 HB3 -0.03 0.04 0.05 -0.04 1.80 1.82 1u7lA1 ARG 119 HG2 0.01 -0.07 -0.05 -0.04 1.67 1.51 1u7lA1 ARG 119 HG3 -0.01 0.04 -0.01 -0.04 1.67 1.64 1u7lA1 ARG 119 HD2 0.00 0.02 0.02 -0.04 3.22 3.22 1u7lA1 ARG 119 HD3 0.02 0.01 -0.12 -0.04 3.22 3.08 1u7lA1 LYS 120 H -0.12 0.23 -0.31 -0.55 8.42 7.66 1u7lA1 LYS 120 HA -0.23 0.15 0.63 -0.75 4.32 4.11 1u7lA1 LYS 120 HB2 -0.38 -0.05 0.01 -0.04 1.87 1.40 1u7lA1 LYS 120 HB3 -0.76 0.04 0.11 -0.04 1.79 1.14 1u7lA1 LYS 120 HG2 -1.69 0.00 -0.19 -0.04 1.46 -0.46 1u7lA1 LYS 120 HG3 -0.51 0.01 0.02 -0.04 1.46 0.94 1u7lA1 LYS 120 HD2 -0.40 -0.00 -0.01 -0.04 1.69 1.24 1u7lA1 LYS 120 HD3 -0.83 -0.01 -0.01 -0.04 1.68 0.79 1u7lA1 LYS 120 HE2 -0.23 0.01 -0.01 -0.04 2.99 2.71 1u7lA1 LYS 120 HE3 -0.59 -0.00 -0.04 -0.04 2.99 2.32 1u7lA1 PHE 121 H -0.03 0.57 0.01 -0.55 8.34 8.34 1u7lA1 PHE 121 HA 0.12 0.12 0.75 -0.75 4.62 4.85 1u7lA1 PHE 121 HB2 0.05 -0.01 0.13 -0.04 3.15 3.28 1u7lA1 PHE 121 HB3 0.36 0.00 0.03 -0.04 3.06 3.41 1u7lA1 PHE 121 HD2 -0.42 0.01 -0.01 -0.04 7.28 6.82 1u7lA1 PHE 121 HE2 -0.31 0.02 -0.07 -0.04 7.38 6.98 1u7lA1 PHE 121 HZ -0.14 0.02 -0.02 -0.04 7.32 7.14 1u7lA1 LYS 122 H 0.23 0.17 -0.09 -0.55 8.42 8.18 1u7lA1 LYS 122 HA 0.23 0.24 0.36 -0.75 4.32 4.39 1u7lA1 LYS 122 HB2 0.13 -0.02 0.06 -0.04 1.87 1.99 1u7lA1 LYS 122 HB3 0.10 -0.13 -0.02 -0.04 1.79 1.70 1u7lA1 LYS 122 HG2 0.09 0.20 -0.01 -0.04 1.46 1.70 1u7lA1 LYS 122 HG3 0.09 0.05 -0.13 -0.04 1.46 1.43 1u7lA1 LYS 122 HD2 0.06 -0.05 -0.01 -0.04 1.69 1.64 1u7lA1 LYS 122 HD3 0.04 0.05 -0.01 -0.04 1.68 1.72 1u7lA1 LYS 122 HE2 0.05 0.05 -0.02 -0.04 2.99 3.04 1u7lA1 LYS 122 HE3 0.07 -0.07 -0.03 -0.04 2.99 2.92 1u7lA1 LEU 123 H 0.15 0.20 0.20 -0.55 8.37 8.37 1u7lA1 LEU 123 HA 0.06 0.14 0.36 -0.75 4.35 4.16 1u7lA1 LEU 123 HB2 -0.02 -0.01 0.11 -0.04 1.64 1.69 1u7lA1 LEU 123 HB3 -0.13 0.04 0.10 -0.04 1.64 1.60 1u7lA1 LEU 123 HG 0.05 0.05 0.04 -0.04 1.64 1.73 1u7lA1 LEU 123 HD13 -0.22 -0.00 -0.01 -0.04 0.93 0.66 1u7lA1 LEU 123 HD23 -0.86 0.00 -0.09 -0.04 0.89 -0.10 1u7lA1 ASP 124 H 0.06 0.03 -0.34 -0.55 8.40 7.61 1u7lA1 ASP 124 HA 0.02 0.18 0.75 -0.75 4.63 4.84 1u7lA1 ASP 124 HB2 0.02 0.01 0.12 -0.04 2.71 2.82 1u7lA1 ASP 124 HB3 0.02 -0.00 0.04 -0.04 2.70 2.72 1u7lA1 LYS 125 H 0.09 0.39 -0.28 -0.55 8.42 8.06 1u7lA1 LYS 125 HA 0.05 0.06 0.69 -0.75 4.32 4.36 1u7lA1 LYS 125 HB2 0.12 0.15 0.01 -0.04 1.87 2.11 1u7lA1 LYS 125 HB3 0.07 -0.11 -0.04 -0.04 1.79 1.68 1u7lA1 LYS 125 HG2 0.07 -0.02 -0.07 -0.04 1.46 1.41 1u7lA1 LYS 125 HG3 0.11 0.02 -0.03 -0.04 1.46 1.52 1u7lA1 LYS 125 HD2 0.15 0.01 -0.07 -0.04 1.69 1.74 1u7lA1 LYS 125 HD3 0.09 -0.04 -0.08 -0.04 1.68 1.61 1u7lA1 LYS 125 HE2 0.12 -0.06 0.00 -0.04 2.99 3.01 1u7lA1 LYS 125 HE3 0.12 0.03 -0.00 -0.04 2.99 3.10 1u7lA1 SER 126 H 0.03 0.06 0.14 -0.55 8.46 8.14 1u7lA1 SER 126 HA 0.03 0.31 0.44 -0.75 4.49 4.52 1u7lA1 SER 126 HB2 0.02 -0.10 0.16 -0.04 3.95 3.98 1u7lA1 SER 126 HB3 0.02 0.14 0.12 -0.04 3.93 4.17 1u7lA1 ILE 127 H 0.01 0.54 0.28 -0.55 8.25 8.53 1u7lA1 ILE 127 HA -0.13 0.12 0.46 -0.75 4.18 3.87 1u7lA1 ILE 127 HB -0.01 -0.13 0.15 -0.04 1.89 1.86 1u7lA1 ILE 127 HG12 -0.26 0.04 -0.02 -0.04 1.49 1.20 1u7lA1 ILE 127 HG13 -0.00 0.17 -0.10 -0.04 1.21 1.23 1u7lA1 ILE 127 HG23 -0.08 0.02 -0.13 -0.04 0.93 0.70 1u7lA1 ILE 127 HD13 0.19 -0.00 -0.12 -0.04 0.88 0.91 1u7lA1 LYS 128 H -0.01 0.05 -0.09 -0.55 8.42 7.83 1u7lA1 LYS 128 HA -0.02 0.10 0.40 -0.75 4.32 4.04 1u7lA1 LYS 128 HB2 -0.00 -0.01 0.10 -0.04 1.87 1.92 1u7lA1 LYS 128 HB3 0.00 -0.05 0.06 -0.04 1.79 1.76 1u7lA1 LYS 128 HG2 -0.00 0.03 -0.24 -0.04 1.46 1.21 1u7lA1 LYS 128 HG3 -0.00 0.03 0.01 -0.04 1.46 1.45 1u7lA1 LYS 128 HD2 0.00 -0.02 -0.00 -0.04 1.69 1.62 1u7lA1 LYS 128 HD3 0.01 0.00 -0.03 -0.04 1.68 1.61 1u7lA1 LYS 128 HE2 0.00 0.01 -0.03 -0.04 2.99 2.93 1u7lA1 LYS 128 HE3 0.00 0.03 -0.02 -0.04 2.99 2.95 1u7lA1 ASP 129 H 0.01 0.08 -0.29 -0.55 8.40 7.65 1u7lA1 ASP 129 HA 0.01 0.07 0.45 -0.75 4.63 4.41 1u7lA1 ASP 129 HB2 0.03 0.00 0.09 -0.04 2.71 2.80 1u7lA1 ASP 129 HB3 0.04 0.05 0.02 -0.04 2.70 2.77 1u7lA1 LEU 130 H 0.01 0.57 -0.18 -0.55 8.37 8.22 1u7lA1 LEU 130 HA 0.05 0.02 0.47 -0.75 4.35 4.14 1u7lA1 LEU 130 HB2 -0.04 0.07 0.11 -0.04 1.64 1.74 1u7lA1 LEU 130 HB3 0.10 -0.03 -0.06 -0.04 1.64 1.61 1u7lA1 LEU 130 HG 0.09 0.04 -0.19 -0.04 1.64 1.54 1u7lA1 LEU 130 HD13 0.04 -0.01 -0.15 -0.04 0.93 0.77 1u7lA1 LEU 130 HD23 0.37 0.03 -0.16 -0.04 0.89 1.09 1u7lA1 ILE 131 H -0.04 0.62 -0.13 -0.55 8.25 8.16 1u7lA1 ILE 131 HA -0.06 0.03 0.38 -0.75 4.18 3.78 1u7lA1 ILE 131 HB -0.03 0.13 0.13 -0.04 1.89 2.08 1u7lA1 ILE 131 HG12 -0.06 -0.02 -0.01 -0.04 1.49 1.36 1u7lA1 ILE 131 HG13 -0.07 0.14 0.05 -0.04 1.21 1.28 1u7lA1 ILE 131 HG23 -0.04 -0.02 -0.14 -0.04 0.93 0.70 1u7lA1 ILE 131 HD13 -0.05 -0.03 -0.08 -0.04 0.88 0.69 1u7lA1 THR 132 H -0.02 0.38 -0.21 -0.55 8.28 7.88 1u7lA1 THR 132 HA -0.02 0.02 0.32 -0.75 4.39 3.95 1u7lA1 THR 132 HB 0.00 0.10 0.17 -0.04 4.32 4.56 1u7lA1 THR 132 HG23 0.00 -0.01 -0.06 -0.04 1.22 1.11 1u7lA1 LEU 133 H -0.01 0.50 -0.16 -0.55 8.37 8.15 1u7lA1 LEU 133 HA 0.02 0.01 0.33 -0.75 4.35 3.97 1u7lA1 LEU 133 HB2 0.06 0.03 0.14 -0.04 1.64 1.83 1u7lA1 LEU 133 HB3 0.00 0.07 0.20 -0.04 1.64 1.88 1u7lA1 LEU 133 HG 0.23 -0.00 -0.17 -0.04 1.64 1.65 1u7lA1 LEU 133 HD13 0.11 -0.01 0.05 -0.04 0.93 1.04 1u7lA1 LEU 133 HD23 0.26 0.01 0.04 -0.04 0.89 1.16 1u7lA1 ILE 134 H -0.17 0.68 -0.05 -0.55 8.25 8.16 1u7lA1 ILE 134 HA -0.33 0.02 0.41 -0.75 4.18 3.53 1u7lA1 ILE 134 HB -0.22 0.06 0.11 -0.04 1.89 1.80 1u7lA1 ILE 134 HG12 -2.14 -0.05 0.01 -0.04 1.49 -0.73 1u7lA1 ILE 134 HG13 -0.69 0.06 0.09 -0.04 1.21 0.63 1u7lA1 ILE 134 HG23 -0.23 -0.01 -0.03 -0.04 0.93 0.62 1u7lA1 ILE 134 HD13 -0.19 -0.02 -0.10 -0.04 0.88 0.52 1u7lA1 SER 135 H -0.08 0.69 -0.10 -0.55 8.46 8.43 1u7lA1 SER 135 HA -0.05 -0.01 0.38 -0.75 4.49 4.06 1u7lA1 SER 135 HB2 -0.04 -0.02 0.11 -0.04 3.95 3.96 1u7lA1 SER 135 HB3 -0.03 0.11 0.15 -0.04 3.93 4.11 1u7lA1 ASN 136 H -0.02 0.68 -0.09 -0.55 8.53 8.55 1u7lA1 ASN 136 HA -0.01 -0.01 0.43 -0.75 4.76 4.42 1u7lA1 ASN 136 HB2 0.01 0.11 0.18 -0.04 2.88 3.13 1u7lA1 ASN 136 HB3 0.01 -0.06 0.01 -0.04 2.79 2.71 1u7lA1 ASN 136 HD21 0.00 -0.07 -0.01 -0.04 7.03 6.92 1u7lA1 ASN 136 HD22 0.01 -0.02 -0.03 -0.04 7.74 7.65 1u7lA1 GLU 137 H 0.01 0.57 -0.09 -0.55 8.60 8.54 1u7lA1 GLU 137 HA 0.03 0.00 0.47 -0.75 4.29 4.03 1u7lA1 GLU 137 HB2 0.10 0.05 0.15 -0.04 2.09 2.35 1u7lA1 GLU 137 HB3 0.08 0.10 0.15 -0.04 1.99 2.27 1u7lA1 GLU 137 HG2 0.05 -0.03 -0.18 -0.04 2.34 2.14 1u7lA1 GLU 137 HG3 0.05 -0.04 0.06 -0.04 2.34 2.37 1u7lA1 SER 138 H -0.01 0.54 -0.18 -0.55 8.46 8.26 1u7lA1 SER 138 HA -0.01 0.00 0.45 -0.75 4.49 4.18 1u7lA1 SER 138 HB2 -0.04 0.10 0.17 -0.04 3.95 4.15 1u7lA1 SER 138 HB3 -0.05 -0.06 0.05 -0.04 3.93 3.82 1u7lA1 SER 139 H -0.02 0.70 -0.01 -0.55 8.46 8.58 1u7lA1 SER 139 HA -0.03 -0.00 0.53 -0.75 4.49 4.24 1u7lA1 SER 139 HB2 -0.01 0.12 0.18 -0.04 3.95 4.20 1u7lA1 SER 139 HB3 -0.01 -0.06 0.01 -0.04 3.93 3.82 1u7lA1 GLN 140 H -0.00 0.56 -0.19 -0.55 8.47 8.29 1u7lA1 GLN 140 HA -0.00 0.00 0.51 -0.75 4.36 4.11 1u7lA1 GLN 140 HB2 0.01 0.07 0.14 -0.04 2.15 2.33 1u7lA1 GLN 140 HB3 0.01 0.12 0.16 -0.04 2.02 2.26 1u7lA1 GLN 140 HG2 0.01 -0.00 0.01 -0.04 2.40 2.37 1u7lA1 GLN 140 HG3 0.01 -0.03 -0.10 -0.04 2.39 2.23 1u7lA1 GLN 140 HE21 0.01 0.00 0.01 -0.04 6.97 6.95 1u7lA1 GLN 140 HE22 0.01 -0.03 0.03 -0.04 7.69 7.65 1u7lA1 LEU 141 H -0.00 0.56 -0.08 -0.55 8.37 8.30 1u7lA1 LEU 141 HA 0.00 -0.00 0.46 -0.75 4.35 4.05 1u7lA1 LEU 141 HB2 -0.01 0.15 0.21 -0.04 1.64 1.95 1u7lA1 LEU 141 HB3 -0.01 -0.05 0.04 -0.04 1.64 1.59 1u7lA1 LEU 141 HG 0.01 0.07 0.09 -0.04 1.64 1.77 1u7lA1 LEU 141 HD13 0.01 -0.01 -0.05 -0.04 0.93 0.84 1u7lA1 LEU 141 HD23 0.00 -0.02 0.04 -0.04 0.89 0.87 1u7lA1 ASP 142 H -0.02 0.55 -0.16 -0.55 8.40 8.22 1u7lA1 ASP 142 HA -0.03 0.01 0.45 -0.75 4.63 4.30 1u7lA1 ASP 142 HB2 -0.05 0.04 0.14 -0.04 2.71 2.80 1u7lA1 ASP 142 HB3 -0.03 0.14 0.18 -0.04 2.70 2.95 1u7lA1 ALA 143 H -0.01 0.58 -0.12 -0.55 8.40 8.31 1u7lA1 ALA 143 HA 0.01 -0.02 0.43 -0.75 4.34 4.01 1u7lA1 ALA 143 HB3 0.00 0.02 0.14 -0.04 1.41 1.53 1u7lA1 ASP 144 H 0.00 0.67 -0.13 -0.55 8.40 8.40 1u7lA1 ASP 144 HA 0.02 -0.03 0.38 -0.75 4.63 4.24 1u7lA1 ASP 144 HB2 0.01 0.17 0.21 -0.04 2.71 3.06 1u7lA1 ASP 144 HB3 0.01 -0.07 0.02 -0.04 2.70 2.62 1u7lA1 VAL 145 H 0.01 0.61 -0.09 -0.55 8.24 8.22 1u7lA1 VAL 145 HA 0.02 -0.01 0.40 -0.75 4.13 3.79 1u7lA1 VAL 145 HB -0.01 0.10 0.17 -0.04 2.12 2.34 1u7lA1 VAL 145 HG13 -0.04 -0.02 -0.06 -0.04 0.97 0.80 1u7lA1 VAL 145 HG23 -0.00 0.04 0.00 -0.04 0.95 0.95 1u7lA1 ARG 146 H 0.02 0.64 -0.08 -0.55 8.46 8.49 1u7lA1 ARG 146 HA 0.12 -0.01 0.35 -0.75 4.34 4.05 1u7lA1 ARG 146 HB2 0.03 0.10 0.18 -0.04 1.90 2.18 1u7lA1 ARG 146 HB3 0.06 -0.07 0.03 -0.04 1.80 1.78 1u7lA1 ARG 146 HG2 0.04 -0.05 0.03 -0.04 1.67 1.65 1u7lA1 ARG 146 HG3 0.01 0.16 0.08 -0.04 1.67 1.88 1u7lA1 ARG 146 HD2 0.01 -0.01 -0.07 -0.04 3.22 3.11 1u7lA1 ARG 146 HD3 0.03 -0.03 -0.01 -0.04 3.22 3.16 1u7lA1 ALA 147 H 0.04 0.67 -0.14 -0.55 8.40 8.43 1u7lA1 ALA 147 HA 0.04 -0.01 0.44 -0.75 4.34 4.05 1u7lA1 ALA 147 HB3 0.03 0.02 0.11 -0.04 1.41 1.53 1u7lA1 THR 148 H 0.06 0.57 -0.01 -0.55 8.28 8.35 1u7lA1 THR 148 HA 0.06 -0.01 0.51 -0.75 4.39 4.20 1u7lA1 THR 148 HB 0.06 0.13 0.16 -0.04 4.32 4.62 1u7lA1 THR 148 HG23 0.05 -0.01 -0.11 -0.04 1.22 1.10 1u7lA1 TYR 149 H 0.20 0.68 -0.09 -0.55 8.29 8.52 1u7lA1 TYR 149 HA 0.11 0.01 0.48 -0.75 4.56 4.40 1u7lA1 TYR 149 HB2 0.03 0.07 0.10 -0.04 3.06 3.22 1u7lA1 TYR 149 HB3 0.03 0.10 0.15 -0.04 2.98 3.23 1u7lA1 TYR 149 HD2 0.06 0.00 0.00 -0.04 7.15 7.18 1u7lA1 TYR 149 HE2 0.06 0.01 -0.02 -0.04 6.85 6.87 1u7lA1 ALA 150 H 0.11 0.64 -0.08 -0.55 8.40 8.52 1u7lA1 ALA 150 HA -0.13 -0.01 0.45 -0.75 4.34 3.90 1u7lA1 ALA 150 HB3 0.01 0.02 0.13 -0.04 1.41 1.53 1u7lA1 ASN 151 H 0.04 0.59 -0.09 -0.55 8.53 8.52 1u7lA1 ASN 151 HA -0.01 -0.01 0.49 -0.75 4.76 4.48 1u7lA1 ASN 151 HB2 0.04 0.13 0.17 -0.04 2.88 3.18 1u7lA1 ASN 151 HB3 0.06 0.07 0.10 -0.04 2.79 2.98 1u7lA1 ASN 151 HD21 0.02 -0.03 -0.01 -0.04 7.03 6.97 1u7lA1 ASN 151 HD22 0.04 0.02 -0.01 -0.04 7.74 7.75 1u7lA1 TYR 152 H 0.15 0.77 -0.03 -0.55 8.29 8.63 1u7lA1 TYR 152 HA -0.02 -0.03 0.51 -0.75 4.56 4.28 1u7lA1 TYR 152 HB2 0.03 0.05 0.09 -0.04 3.06 3.19 1u7lA1 TYR 152 HB3 -0.00 0.13 0.20 -0.04 2.98 3.26 1u7lA1 TYR 152 HD2 0.02 -0.02 -0.06 -0.04 7.15 7.04 1u7lA1 TYR 152 HE2 0.03 0.09 0.00 -0.04 6.85 6.93 1u7lA1 ASN 153 H -0.14 0.73 -0.08 -0.55 8.53 8.50 1u7lA1 ASN 153 HA -0.36 -0.00 0.41 -0.75 4.76 4.04 1u7lA1 ASN 153 HB2 -0.26 0.13 0.19 -0.04 2.88 2.90 1u7lA1 ASN 153 HB3 -0.22 -0.07 0.04 -0.04 2.79 2.50 1u7lA1 ASN 153 HD21 -1.53 -0.04 -0.04 -0.04 7.03 5.39 1u7lA1 ASN 153 HD22 -0.60 -0.03 -0.05 -0.04 7.74 7.01 1u7lA1 SER 154 H -0.12 0.48 -0.27 -0.55 8.46 8.01 1u7lA1 SER 154 HA -0.09 0.00 0.47 -0.75 4.49 4.12 1u7lA1 SER 154 HB2 -0.06 0.04 0.13 -0.04 3.95 4.02 1u7lA1 SER 154 HB3 -0.05 0.15 0.18 -0.04 3.93 4.16 1u7lA1 ALA 155 H -0.11 0.55 -0.09 -0.55 8.40 8.21 1u7lA1 ALA 155 HA -0.07 -0.03 0.59 -0.75 4.34 4.08 1u7lA1 ALA 155 HB3 -0.06 0.03 0.09 -0.04 1.41 1.43 1u7lA1 LYS 156 H -0.35 0.65 -0.08 -0.55 8.42 8.08 1u7lA1 LYS 156 HA -0.19 -0.02 0.46 -0.75 4.32 3.82 1u7lA1 LYS 156 HB2 -0.31 0.19 0.19 -0.04 1.87 1.90 1u7lA1 LYS 156 HB3 -0.19 -0.05 0.02 -0.04 1.79 1.53 1u7lA1 LYS 156 HG2 -0.31 -0.05 0.04 -0.04 1.46 1.10 1u7lA1 LYS 156 HG3 -1.04 0.10 0.04 -0.04 1.46 0.52 1u7lA1 LYS 156 HD2 -0.39 0.00 -0.04 -0.04 1.69 1.22 1u7lA1 LYS 156 HD3 -0.38 -0.01 -0.02 -0.04 1.68 1.23 1u7lA1 LYS 156 HE2 -0.11 -0.02 0.00 -0.04 2.99 2.82 1u7lA1 LYS 156 HE3 -0.03 -0.01 0.00 -0.04 2.99 2.91 1u7lA1 THR 157 H -0.14 0.46 -0.26 -0.55 8.28 7.79 1u7lA1 THR 157 HA -0.08 -0.00 0.49 -0.75 4.39 4.05 1u7lA1 THR 157 HB -0.08 0.24 0.23 -0.04 4.32 4.67 1u7lA1 THR 157 HG23 -0.05 -0.03 -0.05 -0.04 1.22 1.05 1u7lA1 ASN 158 H -0.08 0.43 -0.07 -0.55 8.53 8.26 1u7lA1 ASN 158 HA -0.06 0.02 0.51 -0.75 4.76 4.47 1u7lA1 ASN 158 HB2 -0.05 0.12 0.22 -0.04 2.88 3.13 1u7lA1 ASN 158 HB3 -0.05 -0.05 0.04 -0.04 2.79 2.70 1u7lA1 ASN 158 HD21 -0.04 -0.05 0.01 -0.04 7.03 6.92 1u7lA1 ASN 158 HD22 -0.05 0.11 0.06 -0.04 7.74 7.82 1u7lA1 LEU 159 H -0.08 0.67 -0.01 -0.55 8.37 8.40 1u7lA1 LEU 159 HA -0.10 -0.02 0.49 -0.75 4.35 3.97 1u7lA1 LEU 159 HB2 -0.05 0.08 0.05 -0.04 1.64 1.69 1u7lA1 LEU 159 HB3 -0.07 0.09 0.14 -0.04 1.64 1.76 1u7lA1 LEU 159 HG -0.04 -0.01 -0.16 -0.04 1.64 1.39 1u7lA1 LEU 159 HD13 -0.02 -0.03 -0.08 -0.04 0.93 0.76 1u7lA1 LEU 159 HD23 0.02 0.01 -0.01 -0.04 0.89 0.86 1u7lA1 ALA 160 H -0.08 0.73 -0.09 -0.55 8.40 8.42 1u7lA1 ALA 160 HA -0.06 -0.01 0.38 -0.75 4.34 3.90 1u7lA1 ALA 160 HB3 -0.05 0.02 0.11 -0.04 1.41 1.45 1u7lA1 ALA 161 H -0.07 0.51 -0.20 -0.55 8.40 8.10 1u7lA1 ALA 161 HA -0.04 0.01 0.46 -0.75 4.34 4.01 1u7lA1 ALA 161 HB3 -0.05 0.02 0.12 -0.04 1.41 1.46 1u7lA1 ALA 162 H -0.11 0.59 -0.07 -0.55 8.40 8.26 1u7lA1 ALA 162 HA -0.08 -0.00 0.48 -0.75 4.34 3.98 1u7lA1 ALA 162 HB3 -0.23 0.00 0.09 -0.04 1.41 1.23 1u7lA1 GLU 163 H -0.19 0.70 -0.06 -0.55 8.60 8.50 1u7lA1 GLU 163 HA -0.10 -0.00 0.42 -0.75 4.29 3.85 1u7lA1 GLU 163 HB2 -0.07 0.12 0.16 -0.04 2.09 2.26 1u7lA1 GLU 163 HB3 -0.01 -0.05 -0.01 -0.04 1.99 1.88 1u7lA1 GLU 163 HG2 0.04 -0.06 0.03 -0.04 2.34 2.32 1u7lA1 GLU 163 HG3 -0.21 0.06 0.06 -0.04 2.34 2.21 1u7lA1 ARG 164 H -0.05 0.49 -0.26 -0.55 8.46 8.09 1u7lA1 ARG 164 HA -0.00 -0.02 0.30 -0.75 4.34 3.86 1u7lA1 ARG 164 HB2 -0.02 0.18 0.17 -0.04 1.90 2.19 1u7lA1 ARG 164 HB3 -0.01 0.09 0.07 -0.04 1.80 1.91 1u7lA1 ARG 164 HG2 -0.00 -0.03 0.07 -0.04 1.67 1.66 1u7lA1 ARG 164 HG3 -0.01 -0.04 0.04 -0.04 1.67 1.62 1u7lA1 ARG 164 HD2 -0.01 0.01 -0.00 -0.04 3.22 3.17 1u7lA1 ARG 164 HD3 -0.00 0.01 -0.04 -0.04 3.22 3.14 1u7lA1 LYS 165 H -0.00 0.35 -0.42 -0.55 8.42 7.79 1u7lA1 LYS 165 HA 0.03 0.04 0.45 -0.75 4.32 4.09 1u7lA1 LYS 165 HB2 0.08 0.23 0.16 -0.04 1.87 2.30 1u7lA1 LYS 165 HB3 0.11 -0.15 0.11 -0.04 1.79 1.82 1u7lA1 LYS 165 HG2 0.02 -0.05 0.07 -0.04 1.46 1.46 1u7lA1 LYS 165 HG3 -0.00 0.33 0.16 -0.04 1.46 1.91 1u7lA1 LYS 165 HD2 0.00 0.00 0.08 -0.04 1.69 1.74 1u7lA1 LYS 165 HD3 0.02 -0.09 0.05 -0.04 1.68 1.62 1u7lA1 LYS 165 HE2 -0.01 -0.01 -0.00 -0.04 2.99 2.92 1u7lA1 LYS 165 HE3 -0.03 0.04 -0.10 -0.04 2.99 2.86 1u7lA1 LYS 166 H 0.05 0.41 -0.29 -0.55 8.42 8.04 1u7lA1 LYS 166 HA 0.03 0.09 0.77 -0.75 4.32 4.46 1u7lA1 LYS 166 HB2 0.09 0.14 0.13 -0.04 1.87 2.19 1u7lA1 LYS 166 HB3 0.04 -0.06 0.20 -0.04 1.79 1.93 1u7lA1 LYS 166 HG2 0.00 -0.06 -0.01 -0.04 1.46 1.35 1u7lA1 LYS 166 HG3 0.18 0.01 -0.04 -0.04 1.46 1.57 1u7lA1 LYS 166 HD2 0.37 0.03 0.01 -0.04 1.69 2.06 1u7lA1 LYS 166 HD3 0.08 -0.01 0.03 -0.04 1.68 1.74 1u7lA1 LYS 166 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.94 1u7lA1 LYS 166 HE3 -0.03 -0.04 -0.02 -0.04 2.99 2.85 1u7lA1 THR 167 H 0.02 0.43 -0.36 -0.55 8.28 7.82 1u7lA1 THR 167 HA 0.01 0.16 1.03 -0.75 4.39 4.84 1u7lA1 THR 167 HB 0.01 -0.14 0.11 -0.04 4.32 4.26 1u7lA1 THR 167 HG23 0.01 0.04 -0.09 -0.04 1.22 1.15 1u7lA1 GLY 168 H 0.01 0.06 0.13 -0.55 8.43 8.08 1u7lA1 GLY 168 HA2 0.01 -0.05 0.34 -0.51 4.01 3.80 1u7lA1 GLY 168 HA3 -0.00 0.21 0.69 -0.51 4.01 4.40 1u7lA1 ASP 169 H 0.00 0.09 0.14 -0.55 8.40 8.09 1u7lA1 ASP 169 HA 0.01 0.17 0.57 -0.75 4.63 4.63 1u7lA1 ASP 169 HB2 0.16 -0.13 0.15 -0.04 2.71 2.85 1u7lA1 ASP 169 HB3 0.10 0.06 0.11 -0.04 2.70 2.93 1u7lA1 LEU 170 H -0.05 0.06 0.08 -0.55 8.37 7.91 1u7lA1 LEU 170 HA -0.10 0.22 0.22 -0.75 4.35 3.93 1u7lA1 LEU 170 HB2 -0.07 -0.11 -0.07 -0.04 1.64 1.35 1u7lA1 LEU 170 HB3 -0.11 0.08 -0.09 -0.04 1.64 1.48 1u7lA1 LEU 170 HG -0.03 -0.05 -0.10 -0.04 1.64 1.43 1u7lA1 LEU 170 HD13 -0.03 0.00 -0.34 -0.04 0.93 0.52 1u7lA1 LEU 170 HD23 -0.07 0.05 -0.13 -0.04 0.89 0.70 1u7lA1 SER 171 H -0.55 -0.08 -0.53 -0.55 8.46 6.76 1u7lA1 SER 171 HA -0.28 0.18 0.56 -0.75 4.49 4.20 1u7lA1 SER 171 HB2 -0.21 0.10 0.03 -0.04 3.95 3.83 1u7lA1 SER 171 HB3 -1.06 -0.09 -0.04 -0.04 3.93 2.70 1u7lA1 VAL 172 H -0.12 0.24 -0.19 -0.55 8.24 7.62 1u7lA1 VAL 172 HA -0.03 0.23 0.93 -0.75 4.13 4.52 1u7lA1 VAL 172 HB -0.01 0.03 0.01 -0.04 2.12 2.12 1u7lA1 VAL 172 HG13 -0.02 -0.03 -0.18 -0.04 0.97 0.70 1u7lA1 VAL 172 HG23 -0.02 -0.00 -0.01 -0.04 0.95 0.87 1u7lA1 ARG 173 H -0.05 0.30 0.00 -0.55 8.46 8.16 1u7lA1 ARG 173 HA 0.01 0.21 0.32 -0.75 4.34 4.12 1u7lA1 ARG 173 HB2 -0.02 0.08 -0.37 -0.04 1.90 1.55 1u7lA1 ARG 173 HB3 -0.03 -0.16 -0.22 -0.04 1.80 1.35 1u7lA1 ARG 173 HG2 -0.00 0.18 -0.02 -0.04 1.67 1.78 1u7lA1 ARG 173 HG3 0.00 -0.03 -0.36 -0.04 1.67 1.23 1u7lA1 ARG 173 HD2 -0.02 -0.04 -0.19 -0.04 3.22 2.93 1u7lA1 ARG 173 HD3 -0.04 -0.07 -0.15 -0.04 3.22 2.92 1u7lA1 SER 174 H 0.05 0.73 0.37 -0.55 8.46 9.07 1u7lA1 SER 174 HA 0.13 0.04 0.60 -0.75 4.49 4.50 1u7lA1 SER 174 HB2 0.15 0.08 0.20 -0.04 3.95 4.33 1u7lA1 SER 174 HB3 0.15 0.03 0.03 -0.04 3.93 4.11 1u7lA1 LEU 175 H 0.23 0.14 0.14 -0.55 8.37 8.33 1u7lA1 LEU 175 HA -0.05 0.25 0.73 -0.75 4.35 4.53 1u7lA1 LEU 175 HB2 -0.27 -0.01 0.02 -0.04 1.64 1.34 1u7lA1 LEU 175 HB3 -0.22 -0.07 0.09 -0.04 1.64 1.39 1u7lA1 LEU 175 HG 0.04 0.12 -0.10 -0.04 1.64 1.67 1u7lA1 LEU 175 HD13 -0.04 0.01 -0.09 -0.04 0.93 0.76 1u7lA1 LEU 175 HD23 -0.06 0.04 -0.24 -0.04 0.89 0.59 1u7lA1 HIS 176 H 0.20 0.15 -0.18 -0.55 8.41 8.05 1u7lA1 HIS 176 HA 0.28 0.06 0.14 -0.75 4.63 4.35 1u7lA1 HIS 176 HB2 0.13 -0.01 0.07 -0.04 3.26 3.42 1u7lA1 HIS 176 HB3 0.20 -0.02 0.06 -0.04 3.20 3.40 1u7lA1 HIS 176 HD2 0.06 0.01 -0.26 -0.04 6.97 6.74 1u7lA1 HIS 176 HE1 0.08 0.08 -0.07 -0.04 7.75 7.79 1u7lA1 ASP 177 H -0.44 0.12 -0.29 -0.55 8.40 7.24 1u7lA1 ASP 177 HA -0.02 0.19 0.75 -0.75 4.63 4.80 1u7lA1 ASP 177 HB2 -0.09 0.03 0.11 -0.04 2.71 2.72 1u7lA1 ASP 177 HB3 -0.21 -0.03 -0.00 -0.04 2.70 2.41 1u7lA1 ILE 178 H -0.06 0.26 -0.37 -0.55 8.25 7.52 1u7lA1 ILE 178 HA -0.05 0.15 0.78 -0.75 4.18 4.31 1u7lA1 ILE 178 HB -0.09 0.06 0.11 -0.04 1.89 1.92 1u7lA1 ILE 178 HG12 -0.06 0.02 -0.06 -0.04 1.49 1.34 1u7lA1 ILE 178 HG13 -0.09 -0.10 -0.22 -0.04 1.21 0.77 1u7lA1 ILE 178 HG23 -0.08 -0.02 -0.16 -0.04 0.93 0.63 1u7lA1 ILE 178 HD13 -0.07 0.00 -0.07 -0.04 0.88 0.71 1u7lA1 VAL 179 H -0.02 0.33 0.09 -0.55 8.24 8.09 1u7lA1 VAL 179 HA -0.05 0.09 0.30 -0.75 4.13 3.72 1u7lA1 VAL 179 HB 0.21 -0.01 0.01 -0.04 2.12 2.28 1u7lA1 VAL 179 HG13 -0.24 0.02 -0.03 -0.04 0.97 0.68 1u7lA1 VAL 179 HG23 0.07 0.01 -0.16 -0.04 0.95 0.83 1u7lA1 LYS 180 H -0.00 0.15 0.17 -0.55 8.42 8.18 1u7lA1 LYS 180 HA 0.11 0.25 0.74 -0.75 4.32 4.66 1u7lA1 LYS 180 HB2 -0.02 -0.07 0.05 -0.04 1.87 1.79 1u7lA1 LYS 180 HB3 0.01 -0.04 0.11 -0.04 1.79 1.83 1u7lA1 LYS 180 HG2 0.03 0.06 -0.04 -0.04 1.46 1.46 1u7lA1 LYS 180 HG3 0.00 0.11 -0.31 -0.04 1.46 1.22 1u7lA1 LYS 180 HD2 -0.02 -0.05 -0.01 -0.04 1.69 1.56 1u7lA1 LYS 180 HD3 -0.00 -0.03 -0.00 -0.04 1.68 1.60 1u7lA1 LYS 180 HE2 -0.01 0.03 -0.03 -0.04 2.99 2.95 1u7lA1 LYS 180 HE3 -0.03 0.10 -0.01 -0.04 2.99 3.01 1u7lA1 PRO 181 HA -0.71 0.07 0.38 -0.51 4.44 3.66 1u7lA1 PRO 181 HB2 -0.02 0.08 -0.03 -0.04 2.28 2.26 1u7lA1 PRO 181 HB3 -0.02 -0.02 0.06 -0.04 2.02 2.01 1u7lA1 PRO 181 HG2 0.03 0.05 0.08 -0.04 2.03 2.14 1u7lA1 PRO 181 HG3 0.12 0.05 0.06 -0.04 2.03 2.22 1u7lA1 PRO 181 HD2 0.06 0.14 0.22 -0.04 3.68 4.05 1u7lA1 PRO 181 HD3 0.19 0.17 0.12 -0.04 3.65 4.09 1u7lA1 GLU 182 H -0.03 0.10 -0.30 -0.55 8.60 7.82 1u7lA1 GLU 182 HA -0.02 0.12 0.38 -0.75 4.29 4.02 1u7lA1 GLU 182 HB2 -0.03 -0.01 -0.02 -0.04 2.09 1.99 1u7lA1 GLU 182 HB3 -0.02 0.06 0.03 -0.04 1.99 2.02 1u7lA1 GLU 182 HG2 -0.01 0.04 0.01 -0.04 2.34 2.34 1u7lA1 GLU 182 HG3 -0.01 0.02 0.01 -0.04 2.34 2.32 1u7lA1 ASP 183 H -0.10 0.37 -0.48 -0.55 8.40 7.64 1u7lA1 ASP 183 HA -0.17 0.10 0.44 -0.75 4.63 4.24 1u7lA1 ASP 183 HB2 -0.68 0.16 0.06 -0.04 2.71 2.21 1u7lA1 ASP 183 HB3 -0.67 -0.03 0.05 -0.04 2.70 2.01 1u7lA1 PHE 184 H 0.02 0.43 -0.41 -0.55 8.34 7.84 1u7lA1 PHE 184 HA 0.08 0.15 0.89 -0.75 4.62 4.98 1u7lA1 PHE 184 HB2 -0.14 0.05 -0.06 -0.04 3.15 2.96 1u7lA1 PHE 184 HB3 0.03 -0.00 -0.11 -0.04 3.06 2.93 1u7lA1 PHE 184 HD2 -0.16 0.04 -0.03 -0.04 7.28 7.08 1u7lA1 PHE 184 HE2 0.03 0.02 -0.13 -0.04 7.38 7.26 1u7lA1 PHE 184 HZ -0.31 -0.00 -0.12 -0.04 7.32 6.85 1u7lA1 VAL 185 H 0.08 0.13 0.01 -0.55 8.24 7.92 1u7lA1 VAL 185 HA -0.07 0.16 0.77 -0.75 4.13 4.23 1u7lA1 VAL 185 HB -0.01 -0.08 -0.05 -0.04 2.12 1.94 1u7lA1 VAL 185 HG13 -0.03 -0.01 -0.22 -0.04 0.97 0.67 1u7lA1 VAL 185 HG23 -0.48 0.02 -0.07 -0.04 0.95 0.38 1u7lA1 LEU 186 H 0.01 0.27 0.08 -0.55 8.37 8.18 1u7lA1 LEU 186 HA 0.05 0.11 0.75 -0.75 4.35 4.52 1u7lA1 LEU 186 HB2 0.03 0.03 0.06 -0.04 1.64 1.72 1u7lA1 LEU 186 HB3 0.06 -0.03 0.03 -0.04 1.64 1.65 1u7lA1 LEU 186 HG 0.06 0.20 -0.18 -0.04 1.64 1.68 1u7lA1 LEU 186 HD13 0.03 -0.03 -0.01 -0.04 0.93 0.88 1u7lA1 LEU 186 HD23 0.07 0.01 -0.14 -0.04 0.89 0.80 1u7lA1 ASN 187 H 0.01 0.17 0.19 -0.55 8.53 8.35 1u7lA1 ASN 187 HA -0.01 0.03 0.31 -0.75 4.76 4.34 1u7lA1 ASN 187 HB2 -0.00 0.19 -0.15 -0.04 2.88 2.88 1u7lA1 ASN 187 HB3 -0.01 -0.01 0.18 -0.04 2.79 2.91 1u7lA1 ASN 187 HD21 0.02 -0.03 -0.04 -0.04 7.03 6.95 1u7lA1 ASN 187 HD22 0.01 0.07 -0.11 -0.04 7.74 7.67 1u7lA1 SER 188 H -0.02 0.17 -0.16 -0.55 8.46 7.91 1u7lA1 SER 188 HA -0.06 0.16 0.88 -0.75 4.49 4.72 1u7lA1 SER 188 HB2 -0.02 0.10 -0.07 -0.04 3.95 3.91 1u7lA1 SER 188 HB3 -0.02 0.30 0.04 -0.04 3.93 4.21 1u7lA1 GLU 189 H -0.20 0.17 0.17 -0.55 8.60 8.20 1u7lA1 GLU 189 HA -0.19 0.16 0.58 -0.75 4.29 4.09 1u7lA1 GLU 189 HB2 -0.34 0.00 0.15 -0.04 2.09 1.86 1u7lA1 GLU 189 HB3 -1.08 0.01 -0.02 -0.04 1.99 0.85 1u7lA1 GLU 189 HG2 -0.17 0.03 0.12 -0.04 2.34 2.28 1u7lA1 GLU 189 HG3 -0.15 0.01 0.04 -0.04 2.34 2.20 1u7lA1 HIS 190 H -0.17 -0.06 -0.12 -0.55 8.41 7.52 1u7lA1 HIS 190 HA -0.09 0.23 0.87 -0.75 4.63 4.89 1u7lA1 HIS 190 HB2 -0.21 0.02 -0.00 -0.04 3.26 3.03 1u7lA1 HIS 190 HB3 -0.33 -0.01 0.06 -0.04 3.20 2.88 1u7lA1 HIS 190 HD2 -0.09 0.02 0.01 -0.04 6.97 6.86 1u7lA1 HIS 190 HE1 -0.04 0.03 -0.04 -0.04 7.75 7.66 1u7lA1 LEU 191 H -0.02 0.02 0.02 -0.55 8.37 7.85 1u7lA1 LEU 191 HA 0.07 0.17 1.02 -0.75 4.35 4.86 1u7lA1 LEU 191 HB2 0.01 -0.02 -0.02 -0.04 1.64 1.56 1u7lA1 LEU 191 HB3 0.07 0.09 0.03 -0.04 1.64 1.79 1u7lA1 LEU 191 HG -0.03 -0.15 -0.10 -0.04 1.64 1.31 1u7lA1 LEU 191 HD13 0.03 0.02 -0.05 -0.04 0.93 0.89 1u7lA1 LEU 191 HD23 -0.01 0.03 -0.17 -0.04 0.89 0.69 1u7lA1 THR 192 H 0.11 0.69 0.38 -0.55 8.28 8.91 1u7lA1 THR 192 HA 0.08 0.22 0.68 -0.75 4.39 4.62 1u7lA1 THR 192 HB 0.06 0.04 -0.24 -0.04 4.32 4.13 1u7lA1 THR 192 HG23 0.08 0.00 -0.22 -0.04 1.22 1.04 1u7lA1 THR 193 H 0.18 0.27 0.29 -0.55 8.28 8.47 1u7lA1 THR 193 HA 0.18 0.35 1.16 -0.75 4.39 5.33 1u7lA1 THR 193 HB 0.42 -0.04 0.18 -0.04 4.32 4.84 1u7lA1 THR 193 HG23 -0.01 0.06 -0.07 -0.04 1.22 1.16 1u7lA1 VAL 194 H -0.02 0.64 0.34 -0.55 8.24 8.65 1u7lA1 VAL 194 HA 0.13 0.14 0.88 -0.75 4.13 4.52 1u7lA1 VAL 194 HB -0.16 -0.00 0.01 -0.04 2.12 1.92 1u7lA1 VAL 194 HG13 0.23 -0.00 -0.20 -0.04 0.97 0.96 1u7lA1 VAL 194 HG23 0.04 -0.01 -0.15 -0.04 0.95 0.78 1u7lA1 LEU 195 H 0.15 0.22 0.17 -0.55 8.37 8.36 1u7lA1 LEU 195 HA 0.01 0.33 1.06 -0.75 4.35 4.99 1u7lA1 LEU 195 HB2 0.08 0.09 0.13 -0.04 1.64 1.90 1u7lA1 LEU 195 HB3 -0.02 0.02 0.02 -0.04 1.64 1.62 1u7lA1 LEU 195 HG 0.21 -0.03 -0.02 -0.04 1.64 1.75 1u7lA1 LEU 195 HD13 -0.09 -0.00 -0.07 -0.04 0.93 0.72 1u7lA1 LEU 195 HD23 -0.23 -0.00 -0.11 -0.04 0.89 0.50 1u7lA1 VAL 196 H -0.00 0.67 0.25 -0.55 8.24 8.60 1u7lA1 VAL 196 HA 0.07 0.17 0.84 -0.75 4.13 4.46 1u7lA1 VAL 196 HB -0.28 -0.05 -0.03 -0.04 2.12 1.72 1u7lA1 VAL 196 HG13 0.02 0.01 -0.35 -0.04 0.97 0.61 1u7lA1 VAL 196 HG23 0.38 0.01 -0.38 -0.04 0.95 0.92 1u7lA1 ALA 197 H 0.02 0.75 0.13 -0.55 8.40 8.76 1u7lA1 ALA 197 HA -0.01 0.12 0.82 -0.75 4.34 4.51 1u7lA1 ALA 197 HB3 -0.15 0.02 -0.07 -0.04 1.41 1.17 1u7lA1 VAL 198 H 0.10 0.88 0.34 -0.55 8.24 9.00 1u7lA1 VAL 198 HA 0.20 0.22 0.90 -0.75 4.13 4.69 1u7lA1 VAL 198 HB 0.08 -0.04 0.09 -0.04 2.12 2.21 1u7lA1 VAL 198 HG13 0.09 0.05 -0.27 -0.04 0.97 0.80 1u7lA1 VAL 198 HG23 -0.77 0.02 -0.22 -0.04 0.95 -0.07 1u7lA1 PRO 199 HA -0.55 0.17 0.63 -0.51 4.44 4.18 1u7lA1 PRO 199 HB2 -0.00 -0.13 0.10 -0.04 2.28 2.21 1u7lA1 PRO 199 HB3 -0.16 0.04 0.15 -0.04 2.02 2.01 1u7lA1 PRO 199 HG2 0.09 0.18 0.15 -0.04 2.03 2.40 1u7lA1 PRO 199 HG3 0.08 0.03 0.11 -0.04 2.03 2.21 1u7lA1 PRO 199 HD2 0.30 0.10 0.23 -0.04 3.68 4.26 1u7lA1 PRO 199 HD3 0.31 0.26 0.25 -0.04 3.65 4.43 1u7lA1 LYS 200 H -0.20 0.71 0.38 -0.55 8.42 8.75 1u7lA1 LYS 200 HA -0.01 0.03 0.23 -0.75 4.32 3.82 1u7lA1 LYS 200 HB2 -0.08 0.10 0.10 -0.04 1.87 1.94 1u7lA1 LYS 200 HB3 -0.03 0.00 -0.02 -0.04 1.79 1.69 1u7lA1 LYS 200 HG2 -0.03 -0.04 -0.04 -0.04 1.46 1.31 1u7lA1 LYS 200 HG3 -0.05 -0.09 -0.31 -0.04 1.46 0.98 1u7lA1 LYS 200 HD2 -0.04 0.09 -0.27 -0.04 1.69 1.43 1u7lA1 LYS 200 HD3 -0.03 -0.03 -0.06 -0.04 1.68 1.52 1u7lA1 LYS 200 HE2 -0.03 -0.07 -0.06 -0.04 2.99 2.78 1u7lA1 LYS 200 HE3 -0.03 0.05 -0.11 -0.04 2.99 2.85 1u7lA1 SER 201 H -0.04 0.10 -0.25 -0.55 8.46 7.73 1u7lA1 SER 201 HA 0.01 0.10 0.48 -0.75 4.49 4.33 1u7lA1 SER 201 HB2 0.01 0.02 0.10 -0.04 3.95 4.04 1u7lA1 SER 201 HB3 -0.01 -0.00 0.10 -0.04 3.93 3.97 1u7lA1 LEU 202 H 0.06 0.58 -0.28 -0.55 8.37 8.18 1u7lA1 LEU 202 HA 0.13 0.11 0.67 -0.75 4.35 4.50 1u7lA1 LEU 202 HB2 0.25 0.13 0.05 -0.04 1.64 2.03 1u7lA1 LEU 202 HB3 0.43 -0.04 0.12 -0.04 1.64 2.12 1u7lA1 LEU 202 HG 0.07 -0.12 -0.05 -0.04 1.64 1.51 1u7lA1 LEU 202 HD13 0.06 0.06 0.02 -0.04 0.93 1.03 1u7lA1 LEU 202 HD23 0.06 0.01 -0.06 -0.04 0.89 0.86 1u7lA1 LYS 203 H 0.09 0.40 -0.40 -0.55 8.42 7.96 1u7lA1 LYS 203 HA 0.20 0.03 0.31 -0.75 4.32 4.11 1u7lA1 LYS 203 HB2 0.09 0.05 0.10 -0.04 1.87 2.08 1u7lA1 LYS 203 HB3 0.09 0.04 0.10 -0.04 1.79 1.98 1u7lA1 LYS 203 HG2 0.19 -0.02 -0.18 -0.04 1.46 1.40 1u7lA1 LYS 203 HG3 0.35 -0.03 0.01 -0.04 1.46 1.75 1u7lA1 LYS 203 HD2 0.02 0.00 0.01 -0.04 1.69 1.68 1u7lA1 LYS 203 HD3 0.05 0.02 -0.01 -0.04 1.68 1.70 1u7lA1 LYS 203 HE2 -0.03 -0.03 -0.02 -0.04 2.99 2.86 1u7lA1 LYS 203 HE3 -0.04 0.01 -0.01 -0.04 2.99 2.91 1u7lA1 SER 204 H 0.10 0.21 -0.18 -0.55 8.46 8.03 1u7lA1 SER 204 HA 0.09 0.07 0.42 -0.75 4.49 4.31 1u7lA1 SER 204 HB2 0.06 0.04 -0.03 -0.04 3.95 3.99 1u7lA1 SER 204 HB3 0.05 0.02 0.03 -0.04 3.93 4.00 1u7lA1 ASP 205 H 0.12 0.12 -0.23 -0.55 8.40 7.86 1u7lA1 ASP 205 HA 0.09 0.03 0.41 -0.75 4.63 4.41 1u7lA1 ASP 205 HB2 0.12 -0.04 0.12 -0.04 2.71 2.87 1u7lA1 ASP 205 HB3 0.28 0.17 0.15 -0.04 2.70 3.27 1u7lA1 PHE 206 H 0.20 0.59 -0.17 -0.55 8.34 8.41 1u7lA1 PHE 206 HA -0.24 0.04 0.42 -0.75 4.62 4.09 1u7lA1 PHE 206 HB2 -0.88 0.04 0.02 -0.04 3.15 2.29 1u7lA1 PHE 206 HB3 -0.47 0.11 0.09 -0.04 3.06 2.75 1u7lA1 PHE 206 HD2 -1.77 0.04 -0.15 -0.04 7.28 5.35 1u7lA1 PHE 206 HE2 -0.71 0.01 -0.12 -0.04 7.38 6.51 1u7lA1 PHE 206 HZ -0.20 0.01 -0.17 -0.04 7.32 6.93 1u7lA1 GLU 207 H 0.05 0.56 -0.03 -0.55 8.60 8.63 1u7lA1 GLU 207 HA -0.01 -0.02 0.36 -0.75 4.29 3.86 1u7lA1 GLU 207 HB2 0.07 0.06 0.18 -0.04 2.09 2.36 1u7lA1 GLU 207 HB3 0.08 -0.03 0.04 -0.04 1.99 2.03 1u7lA1 GLU 207 HG2 0.15 -0.04 0.01 -0.04 2.34 2.42 1u7lA1 GLU 207 HG3 0.13 0.09 0.07 -0.04 2.34 2.59 1u7lA1 LYS 208 H 0.01 0.51 -0.34 -0.55 8.42 8.04 1u7lA1 LYS 208 HA -0.03 0.03 0.51 -0.75 4.32 4.08 1u7lA1 LYS 208 HB2 0.01 0.11 0.09 -0.04 1.87 2.04 1u7lA1 LYS 208 HB3 -0.02 -0.07 0.04 -0.04 1.79 1.71 1u7lA1 LYS 208 HG2 0.01 -0.06 0.00 -0.04 1.46 1.36 1u7lA1 LYS 208 HG3 0.03 0.15 0.04 -0.04 1.46 1.64 1u7lA1 LYS 208 HD2 0.03 -0.02 -0.13 -0.04 1.69 1.53 1u7lA1 LYS 208 HD3 0.01 -0.02 -0.03 -0.04 1.68 1.60 1u7lA1 LYS 208 HE2 0.01 -0.02 -0.04 -0.04 2.99 2.91 1u7lA1 LYS 208 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.93 1u7lA1 SER 209 H -0.11 0.39 -0.22 -0.55 8.46 7.97 1u7lA1 SER 209 HA -0.10 0.19 0.87 -0.75 4.49 4.69 1u7lA1 SER 209 HB2 -0.02 -0.06 0.01 -0.04 3.95 3.84 1u7lA1 SER 209 HB3 0.01 -0.01 -0.04 -0.04 3.93 3.85 1u7lA1 TYR 210 H -0.27 0.54 0.06 -0.55 8.29 8.07 1u7lA1 TYR 210 HA -0.37 0.04 0.15 -0.75 4.56 3.63 1u7lA1 TYR 210 HB2 -0.59 -0.04 0.03 -0.04 3.06 2.42 1u7lA1 TYR 210 HB3 -1.84 0.14 0.08 -0.04 2.98 1.31 1u7lA1 TYR 210 HD2 -0.29 0.11 -0.07 -0.04 7.15 6.85 1u7lA1 TYR 210 HE2 -0.10 0.06 0.03 -0.04 6.85 6.79 1u7lA1 GLU 211 H -0.71 0.19 -0.38 -0.55 8.60 7.15 1u7lA1 GLU 211 HA -0.37 0.06 0.26 -0.75 4.29 3.49 1u7lA1 GLU 211 HB2 -0.39 0.07 -0.01 -0.04 2.09 1.72 1u7lA1 GLU 211 HB3 -0.28 0.02 0.08 -0.04 1.99 1.76 1u7lA1 GLU 211 HG2 -0.51 -0.01 -0.01 -0.04 2.34 1.77 1u7lA1 GLU 211 HG3 -1.75 -0.01 -0.00 -0.04 2.34 0.54 1u7lA1 THR 212 H -0.17 0.43 -0.48 -0.55 8.28 7.51 1u7lA1 THR 212 HA -0.07 0.22 0.88 -0.75 4.39 4.67 1u7lA1 THR 212 HB -0.06 -0.04 0.13 -0.04 4.32 4.31 1u7lA1 THR 212 HG23 -0.09 -0.03 -0.16 -0.04 1.22 0.90 1u7lA1 LEU 213 H -0.04 0.34 -0.10 -0.55 8.37 8.02 1u7lA1 LEU 213 HA -0.09 0.08 0.50 -0.75 4.35 4.09 1u7lA1 LEU 213 HB2 -0.29 0.07 0.09 -0.04 1.64 1.47 1u7lA1 LEU 213 HB3 -0.48 -0.01 0.02 -0.04 1.64 1.12 1u7lA1 LEU 213 HG -0.13 0.10 -0.14 -0.04 1.64 1.43 1u7lA1 LEU 213 HD13 -0.30 -0.01 -0.06 -0.04 0.93 0.51 1u7lA1 LEU 213 HD23 -0.04 -0.01 -0.19 -0.04 0.89 0.61 1u7lA1 SER 214 H 0.12 0.23 -0.21 -0.55 8.46 8.05 1u7lA1 SER 214 HA 0.04 0.12 0.38 -0.75 4.49 4.28 1u7lA1 SER 214 HB2 0.11 -0.09 0.11 -0.04 3.95 4.04 1u7lA1 SER 214 HB3 0.21 -0.03 -0.25 -0.04 3.93 3.83 1u7lA1 LYS 215 H 0.02 0.08 0.08 -0.55 8.42 8.04 1u7lA1 LYS 215 HA -0.05 0.09 0.60 -0.75 4.32 4.20 1u7lA1 LYS 215 HB2 -0.02 -0.03 0.04 -0.04 1.87 1.82 1u7lA1 LYS 215 HB3 -0.07 0.01 0.07 -0.04 1.79 1.75 1u7lA1 LYS 215 HG2 -0.02 0.05 0.05 -0.04 1.46 1.50 1u7lA1 LYS 215 HG3 0.00 -0.01 0.08 -0.04 1.46 1.49 1u7lA1 LYS 215 HD2 0.01 -0.01 0.01 -0.04 1.69 1.66 1u7lA1 LYS 215 HD3 -0.01 -0.00 0.02 -0.04 1.68 1.65 1u7lA1 LYS 215 HE2 -0.01 0.02 0.01 -0.04 2.99 2.98 1u7lA1 LYS 215 HE3 0.00 0.01 0.01 -0.04 2.99 2.98 1u7lA1 ASN 216 H -0.17 0.17 0.17 -0.55 8.53 8.15 1u7lA1 ASN 216 HA -0.38 0.11 0.33 -0.75 4.76 4.06 1u7lA1 ASN 216 HB2 -0.60 0.02 -0.15 -0.04 2.88 2.11 1u7lA1 ASN 216 HB3 -2.12 -0.02 0.13 -0.04 2.79 0.74 1u7lA1 ASN 216 HD21 -0.07 0.04 -0.05 -0.04 7.03 6.92 1u7lA1 ASN 216 HD22 -0.11 -0.00 -0.18 -0.04 7.74 7.40 1u7lA1 VAL 217 H -0.09 0.23 -0.15 -0.55 8.24 7.68 1u7lA1 VAL 217 HA -0.03 0.06 0.88 -0.75 4.13 4.28 1u7lA1 VAL 217 HB -0.04 0.11 0.09 -0.04 2.12 2.24 1u7lA1 VAL 217 HG13 0.09 0.03 -0.18 -0.04 0.97 0.87 1u7lA1 VAL 217 HG23 0.15 0.05 -0.12 -0.04 0.95 0.99 1u7lA1 VAL 218 H 0.05 0.62 0.29 -0.55 8.24 8.65 1u7lA1 VAL 218 HA 0.03 0.06 0.46 -0.75 4.13 3.93 1u7lA1 VAL 218 HB 0.14 -0.02 0.16 -0.04 2.12 2.35 1u7lA1 VAL 218 HG13 0.11 0.04 -0.12 -0.04 0.97 0.95 1u7lA1 VAL 218 HG23 0.16 -0.02 -0.12 -0.04 0.95 0.92 1u7lA1 PRO 219 HA -0.06 0.01 0.36 -0.51 4.44 4.24 1u7lA1 PRO 219 HB2 -0.01 0.01 0.01 -0.04 2.28 2.25 1u7lA1 PRO 219 HB3 -0.06 0.01 0.12 -0.04 2.02 2.06 1u7lA1 PRO 219 HG2 -0.02 -0.01 0.10 -0.04 2.03 2.07 1u7lA1 PRO 219 HG3 -0.05 0.09 0.14 -0.04 2.03 2.17 1u7lA1 PRO 219 HD2 0.02 0.04 0.20 -0.04 3.68 3.89 1u7lA1 PRO 219 HD3 -0.02 0.19 0.33 -0.04 3.65 4.11 1u7lA1 ALA 220 H 0.02 0.11 0.20 -0.55 8.40 8.18 1u7lA1 ALA 220 HA 0.15 0.01 0.38 -0.75 4.34 4.13 1u7lA1 ALA 220 HB3 0.05 0.04 0.05 -0.04 1.41 1.51 1u7lA1 SER 221 H 0.19 0.29 -0.28 -0.55 8.46 8.11 1u7lA1 SER 221 HA 0.06 0.16 0.54 -0.75 4.49 4.50 1u7lA1 SER 221 HB2 -0.15 -0.10 0.11 -0.04 3.95 3.77 1u7lA1 SER 221 HB3 0.13 0.04 0.01 -0.04 3.93 4.07 1u7lA1 ALA 222 H 0.05 -0.04 -0.15 -0.55 8.40 7.71 1u7lA1 ALA 222 HA -0.20 0.44 0.65 -0.75 4.34 4.48 1u7lA1 ALA 222 HB3 -0.75 -0.04 0.06 -0.04 1.41 0.64 1u7lA1 SER 223 H -0.01 0.29 0.37 -0.55 8.46 8.57 1u7lA1 SER 223 HA 0.05 0.12 0.63 -0.75 4.49 4.54 1u7lA1 SER 223 HB2 -0.04 -0.00 0.10 -0.04 3.95 3.96 1u7lA1 SER 223 HB3 -0.03 0.11 -0.18 -0.04 3.93 3.79 1u7lA1 VAL 224 H -0.12 0.15 0.13 -0.55 8.24 7.86 1u7lA1 VAL 224 HA -0.63 0.16 0.79 -0.75 4.13 3.70 1u7lA1 VAL 224 HB -0.21 -0.01 0.16 -0.04 2.12 2.02 1u7lA1 VAL 224 HG13 -0.30 -0.00 -0.10 -0.04 0.97 0.53 1u7lA1 VAL 224 HG23 -0.60 -0.00 -0.01 -0.04 0.95 0.30 1u7lA1 ILE 225 H -0.27 0.76 0.46 -0.55 8.25 8.65 1u7lA1 ILE 225 HA -0.14 0.22 1.01 -0.75 4.18 4.52 1u7lA1 ILE 225 HB -0.15 -0.02 0.08 -0.04 1.89 1.76 1u7lA1 ILE 225 HG12 -0.19 0.05 -0.17 -0.04 1.49 1.14 1u7lA1 ILE 225 HG13 -0.17 0.01 -0.20 -0.04 1.21 0.81 1u7lA1 ILE 225 HG23 -0.17 0.01 -0.14 -0.04 0.93 0.59 1u7lA1 ILE 225 HD13 -0.23 -0.02 -0.12 -0.04 0.88 0.48 1u7lA1 ALA 226 H -0.20 0.29 0.29 -0.55 8.40 8.23 1u7lA1 ALA 226 HA -0.10 0.13 0.47 -0.75 4.34 4.08 1u7lA1 ALA 226 HB3 -0.10 0.04 -0.02 -0.04 1.41 1.29 1u7lA1 GLU 227 H -0.07 0.34 0.24 -0.55 8.60 8.56 1u7lA1 GLU 227 HA -0.06 0.10 0.61 -0.75 4.29 4.18 1u7lA1 GLU 227 HB2 -0.06 0.13 0.22 -0.04 2.09 2.35 1u7lA1 GLU 227 HB3 -0.11 0.00 0.14 -0.04 1.99 1.98 1u7lA1 GLU 227 HG2 -0.07 -0.08 -0.07 -0.04 2.34 2.08 1u7lA1 GLU 227 HG3 -0.05 0.01 -0.10 -0.04 2.34 2.17 1u7lA1 ASP 228 H 0.01 0.61 0.35 -0.55 8.40 8.83 1u7lA1 ASP 228 HA -0.00 0.21 0.52 -0.75 4.63 4.60 1u7lA1 ASP 228 HB2 0.02 -0.03 0.26 -0.04 2.71 2.92 1u7lA1 ASP 228 HB3 0.01 0.19 0.01 -0.04 2.70 2.86 1u7lA1 ALA 229 H 0.02 0.18 0.19 -0.55 8.40 8.24 1u7lA1 ALA 229 HA -0.00 0.13 0.29 -0.75 4.34 4.00 1u7lA1 ALA 229 HB3 0.01 0.02 0.13 -0.04 1.41 1.52 1u7lA1 GLU 230 H 0.06 -0.11 -0.21 -0.55 8.60 7.80 1u7lA1 GLU 230 HA -0.11 0.26 0.98 -0.75 4.29 4.66 1u7lA1 GLU 230 HB2 0.12 -0.08 0.05 -0.04 2.09 2.15 1u7lA1 GLU 230 HB3 -0.31 0.02 0.09 -0.04 1.99 1.75 1u7lA1 GLU 230 HG2 0.02 -0.09 -0.14 -0.04 2.34 2.09 1u7lA1 GLU 230 HG3 0.04 0.03 -0.01 -0.04 2.34 2.36 1u7lA1 TYR 231 H 0.11 -0.00 -0.02 -0.55 8.29 7.83 1u7lA1 TYR 231 HA -0.01 0.30 1.08 -0.75 4.56 5.18 1u7lA1 TYR 231 HB2 -0.03 -0.20 -0.06 -0.04 3.06 2.73 1u7lA1 TYR 231 HB3 -0.04 0.15 -0.22 -0.04 2.98 2.83 1u7lA1 TYR 231 HD2 0.00 -0.07 -0.41 -0.04 7.15 6.63 1u7lA1 TYR 231 HE2 0.03 0.09 -0.13 -0.04 6.85 6.80 1u7lA1 VAL 232 H 0.05 0.74 0.32 -0.55 8.24 8.80 1u7lA1 VAL 232 HA -0.12 0.19 0.92 -0.75 4.13 4.37 1u7lA1 VAL 232 HB -0.15 0.01 0.13 -0.04 2.12 2.07 1u7lA1 VAL 232 HG13 0.03 -0.00 0.04 -0.04 0.97 0.99 1u7lA1 VAL 232 HG23 -0.71 0.01 -0.07 -0.04 0.95 0.15 1u7lA1 LEU 233 H -0.20 0.69 0.27 -0.55 8.37 8.58 1u7lA1 LEU 233 HA -0.12 0.28 0.97 -0.75 4.35 4.74 1u7lA1 LEU 233 HB2 -0.11 -0.05 -0.05 -0.04 1.64 1.39 1u7lA1 LEU 233 HB3 -0.16 -0.11 0.13 -0.04 1.64 1.46 1u7lA1 LEU 233 HG -0.12 0.05 -0.28 -0.04 1.64 1.25 1u7lA1 LEU 233 HD13 -0.07 0.04 -0.26 -0.04 0.93 0.60 1u7lA1 LEU 233 HD23 -0.12 -0.00 -0.14 -0.04 0.89 0.58 1u7lA1 PHE 234 H -0.05 0.68 0.33 -0.55 8.34 8.74 1u7lA1 PHE 234 HA -0.19 0.30 1.04 -0.75 4.62 5.02 1u7lA1 PHE 234 HB2 -0.55 -0.02 0.08 -0.04 3.15 2.62 1u7lA1 PHE 234 HB3 -0.18 0.13 -0.02 -0.04 3.06 2.95 1u7lA1 PHE 234 HD2 -0.43 0.06 -0.19 -0.04 7.28 6.68 1u7lA1 PHE 234 HE2 -0.14 -0.01 -0.11 -0.04 7.38 7.08 1u7lA1 PHE 234 HZ -0.01 -0.00 -0.05 -0.04 7.32 7.23 1u7lA1 ASN 235 H -0.07 0.38 0.37 -0.55 8.53 8.67 1u7lA1 ASN 235 HA -0.09 0.25 0.94 -0.75 4.76 5.11 1u7lA1 ASN 235 HB2 -0.24 0.04 0.13 -0.04 2.88 2.76 1u7lA1 ASN 235 HB3 -0.27 -0.04 0.13 -0.04 2.79 2.57 1u7lA1 ASN 235 HD21 -0.12 -0.04 0.02 -0.04 7.03 6.85 1u7lA1 ASN 235 HD22 -0.19 0.45 0.16 -0.04 7.74 8.11 1u7lA1 VAL 236 H -0.12 0.45 0.27 -0.55 8.24 8.29 1u7lA1 VAL 236 HA -0.23 0.10 0.53 -0.75 4.13 3.78 1u7lA1 VAL 236 HB -0.18 -0.04 0.00 -0.04 2.12 1.87 1u7lA1 VAL 236 HG13 -0.04 0.00 -0.18 -0.04 0.97 0.71 1u7lA1 VAL 236 HG23 0.12 -0.01 -0.29 -0.04 0.95 0.73 1u7lA1 HIS 237 H -0.17 0.17 0.11 -0.55 8.41 7.97 1u7lA1 HIS 237 HA -0.00 0.31 1.17 -0.75 4.63 5.36 1u7lA1 HIS 237 HB2 0.04 -0.03 0.14 -0.04 3.26 3.37 1u7lA1 HIS 237 HB3 0.05 -0.00 0.12 -0.04 3.20 3.31 1u7lA1 HIS 237 HD2 0.02 0.00 -0.01 -0.04 6.97 6.94 1u7lA1 HIS 237 HE1 -0.10 0.25 -0.22 -0.04 7.75 7.64 1u7lA1 LEU 238 H 0.13 0.61 0.39 -0.55 8.37 8.95 1u7lA1 LEU 238 HA 0.10 0.12 0.77 -0.75 4.35 4.59 1u7lA1 LEU 238 HB2 -0.02 0.12 0.03 -0.04 1.64 1.72 1u7lA1 LEU 238 HB3 -0.13 0.03 -0.32 -0.04 1.64 1.19 1u7lA1 LEU 238 HG 0.01 0.05 -0.52 -0.04 1.64 1.14 1u7lA1 LEU 238 HD13 -0.29 0.00 -0.26 -0.04 0.93 0.33 1u7lA1 LEU 238 HD23 -0.15 0.01 -0.28 -0.04 0.89 0.43 1u7lA1 PHE 239 H 0.20 0.50 0.24 -0.55 8.34 8.73 1u7lA1 PHE 239 HA 0.05 0.15 0.61 -0.75 4.62 4.68 1u7lA1 PHE 239 HB2 0.04 0.02 0.13 -0.04 3.15 3.29 1u7lA1 PHE 239 HB3 0.04 -0.13 0.05 -0.04 3.06 2.98 1u7lA1 PHE 239 HD2 0.03 -0.07 -0.03 -0.04 7.28 7.16 1u7lA1 PHE 239 HE2 0.01 0.01 -0.03 -0.04 7.38 7.32 1u7lA1 PHE 239 HZ -0.00 0.01 -0.02 -0.04 7.32 7.27 1u7lA1 LYS 240 H 0.11 0.63 0.25 -0.55 8.42 8.87 1u7lA1 LYS 240 HA 0.09 0.05 0.34 -0.75 4.32 4.05 1u7lA1 LYS 240 HB2 0.06 0.03 0.08 -0.04 1.87 2.01 1u7lA1 LYS 240 HB3 0.06 -0.00 -0.04 -0.04 1.79 1.77 1u7lA1 LYS 240 HG2 0.05 -0.03 -0.17 -0.04 1.46 1.27 1u7lA1 LYS 240 HG3 0.04 -0.07 -0.57 -0.04 1.46 0.83 1u7lA1 LYS 240 HD2 -0.01 0.22 -0.12 -0.04 1.69 1.75 1u7lA1 LYS 240 HD3 0.02 -0.06 -0.06 -0.04 1.68 1.53 1u7lA1 LYS 240 HE2 0.02 -0.09 -0.09 -0.04 2.99 2.79 1u7lA1 LYS 240 HE3 -0.01 0.06 -0.31 -0.04 2.99 2.69 1u7lA1 LYS 241 H 0.15 0.15 -0.19 -0.55 8.42 7.98 1u7lA1 LYS 241 HA 0.09 0.10 0.38 -0.75 4.32 4.14 1u7lA1 LYS 241 HB2 0.09 0.03 0.11 -0.04 1.87 2.06 1u7lA1 LYS 241 HB3 0.10 0.01 0.09 -0.04 1.79 1.96 1u7lA1 LYS 241 HG2 0.27 -0.05 -0.04 -0.04 1.46 1.60 1u7lA1 LYS 241 HG3 0.16 0.03 -0.31 -0.04 1.46 1.30 1u7lA1 LYS 241 HD2 0.10 0.01 -0.02 -0.04 1.69 1.74 1u7lA1 LYS 241 HD3 0.11 0.01 0.01 -0.04 1.68 1.76 1u7lA1 LYS 241 HE2 0.45 -0.01 -0.02 -0.04 2.99 3.38 1u7lA1 LYS 241 HE3 0.19 -0.00 -0.07 -0.04 2.99 3.07 1u7lA1 ASN 242 H 0.16 0.45 -0.54 -0.55 8.53 8.05 1u7lA1 ASN 242 HA 0.10 0.12 0.88 -0.75 4.76 5.10 1u7lA1 ASN 242 HB2 0.09 0.13 -0.01 -0.04 2.88 3.05 1u7lA1 ASN 242 HB3 0.08 -0.04 0.11 -0.04 2.79 2.91 1u7lA1 ASN 242 HD21 0.06 -0.00 -0.12 -0.04 7.03 6.93 1u7lA1 ASN 242 HD22 0.06 -0.01 -0.01 -0.04 7.74 7.74 1u7lA1 VAL 243 H 0.11 0.47 -0.19 -0.55 8.24 8.07 1u7lA1 VAL 243 HA 0.14 0.07 0.27 -0.75 4.13 3.86 1u7lA1 VAL 243 HB 0.09 0.10 0.09 -0.04 2.12 2.36 1u7lA1 VAL 243 HG13 0.12 -0.01 -0.15 -0.04 0.97 0.89 1u7lA1 VAL 243 HG23 0.07 0.02 -0.08 -0.04 0.95 0.91 1u7lA1 GLN 244 H 0.10 0.18 -0.19 -0.55 8.47 8.02 1u7lA1 GLN 244 HA 0.10 0.08 0.37 -0.75 4.36 4.15 1u7lA1 GLN 244 HB2 0.07 0.00 0.07 -0.04 2.15 2.25 1u7lA1 GLN 244 HB3 0.06 0.04 -0.04 -0.04 2.02 2.04 1u7lA1 GLN 244 HG2 0.06 0.02 0.02 -0.04 2.40 2.46 1u7lA1 GLN 244 HG3 0.07 -0.01 0.02 -0.04 2.39 2.42 1u7lA1 GLN 244 HE21 0.03 0.01 0.00 -0.04 6.97 6.97 1u7lA1 GLN 244 HE22 0.04 -0.00 -0.00 -0.04 7.69 7.68 1u7lA1 GLU 245 H 0.10 0.11 -0.25 -0.55 8.60 8.01 1u7lA1 GLU 245 HA 0.06 0.04 0.36 -0.75 4.29 4.00 1u7lA1 GLU 245 HB2 0.06 -0.04 0.12 -0.04 2.09 2.20 1u7lA1 GLU 245 HB3 0.10 0.10 0.14 -0.04 1.99 2.28 1u7lA1 GLU 245 HG2 0.04 0.20 -0.03 -0.04 2.34 2.51 1u7lA1 GLU 245 HG3 0.03 -0.02 0.08 -0.04 2.34 2.39 1u7lA1 PHE 246 H 0.25 0.45 -0.23 -0.55 8.34 8.26 1u7lA1 PHE 246 HA 0.06 0.10 0.14 -0.75 4.62 4.16 1u7lA1 PHE 246 HB2 0.06 0.05 -0.05 -0.04 3.15 3.17 1u7lA1 PHE 246 HB3 0.08 0.05 0.04 -0.04 3.06 3.20 1u7lA1 PHE 246 HD2 0.08 -0.00 -0.26 -0.04 7.28 7.06 1u7lA1 PHE 246 HE2 0.13 0.09 -0.11 -0.04 7.38 7.45 1u7lA1 PHE 246 HZ 0.18 -0.01 -0.12 -0.04 7.32 7.32 1u7lA1 THR 247 H 0.26 0.57 -0.16 -0.55 8.28 8.40 1u7lA1 THR 247 HA 0.20 -0.00 0.34 -0.75 4.39 4.18 1u7lA1 THR 247 HB 0.13 0.07 0.16 -0.04 4.32 4.65 1u7lA1 THR 247 HG23 0.11 -0.01 -0.08 -0.04 1.22 1.19 1u7lA1 THR 248 H 0.07 0.60 -0.06 -0.55 8.28 8.34 1u7lA1 THR 248 HA 0.03 -0.00 0.44 -0.75 4.39 4.10 1u7lA1 THR 248 HB 0.03 0.10 0.17 -0.04 4.32 4.57 1u7lA1 THR 248 HG23 0.01 -0.02 -0.07 -0.04 1.22 1.10 1u7lA1 ALA 249 H -0.02 0.63 -0.10 -0.55 8.40 8.37 1u7lA1 ALA 249 HA -0.05 -0.02 0.48 -0.75 4.34 3.99 1u7lA1 ALA 249 HB3 -0.09 -0.00 0.16 -0.04 1.41 1.43 1u7lA1 ALA 250 H -0.15 0.70 -0.09 -0.55 8.40 8.32 1u7lA1 ALA 250 HA 0.14 -0.02 0.42 -0.75 4.34 4.13 1u7lA1 ALA 250 HB3 0.04 -0.01 0.00 -0.04 1.41 1.40 1u7lA1 ARG 251 H 0.02 0.54 -0.12 -0.55 8.46 8.34 1u7lA1 ARG 251 HA 0.03 0.31 0.52 -0.75 4.34 4.44 1u7lA1 ARG 251 HB2 0.02 0.09 0.20 -0.04 1.90 2.16 1u7lA1 ARG 251 HB3 0.01 -0.08 0.04 -0.04 1.80 1.74 1u7lA1 ARG 251 HG2 0.06 0.03 0.12 -0.04 1.67 1.84 1u7lA1 ARG 251 HG3 0.07 0.05 0.11 -0.04 1.67 1.87 1u7lA1 ARG 251 HD2 0.05 -0.03 -0.04 -0.04 3.22 3.16 1u7lA1 ARG 251 HD3 0.04 -0.05 0.02 -0.04 3.22 3.19 1u7lA1 GLU 252 H -0.04 0.51 -0.12 -0.55 8.60 8.40 1u7lA1 GLU 252 HA -0.06 0.00 0.52 -0.75 4.29 4.01 1u7lA1 GLU 252 HB2 -0.05 0.15 0.20 -0.04 2.09 2.36 1u7lA1 GLU 252 HB3 -0.07 -0.02 0.01 -0.04 1.99 1.88 1u7lA1 GLU 252 HG2 -0.04 -0.05 0.07 -0.04 2.34 2.28 1u7lA1 GLU 252 HG3 -0.03 -0.03 0.09 -0.04 2.34 2.33 1u7lA1 LYS 253 H -0.21 0.37 -0.41 -0.55 8.42 7.62 1u7lA1 LYS 253 HA -0.27 0.08 0.64 -0.75 4.32 4.02 1u7lA1 LYS 253 HB2 -1.01 0.09 0.09 -0.04 1.87 1.01 1u7lA1 LYS 253 HB3 -0.89 -0.10 0.13 -0.04 1.79 0.89 1u7lA1 LYS 253 HG2 -0.17 0.04 -0.03 -0.04 1.46 1.26 1u7lA1 LYS 253 HG3 -0.10 -0.03 -0.03 -0.04 1.46 1.26 1u7lA1 LYS 253 HD2 -0.15 -0.01 0.00 -0.04 1.69 1.49 1u7lA1 LYS 253 HD3 -0.08 -0.02 -0.04 -0.04 1.68 1.50 1u7lA1 LYS 253 HE2 0.05 -0.00 -0.07 -0.04 2.99 2.93 1u7lA1 LYS 253 HE3 0.02 -0.02 -0.06 -0.04 2.99 2.89 1u7lA1 LYS 254 H -0.18 0.50 -0.48 -0.55 8.42 7.71 1u7lA1 LYS 254 HA -0.05 0.09 0.33 -0.75 4.32 3.93 1u7lA1 LYS 254 HB2 -0.11 0.08 0.14 -0.04 1.87 1.94 1u7lA1 LYS 254 HB3 -0.02 -0.10 0.18 -0.04 1.79 1.80 1u7lA1 LYS 254 HG2 -0.12 0.02 -0.42 -0.04 1.46 0.90 1u7lA1 LYS 254 HG3 -0.06 -0.09 -0.07 -0.04 1.46 1.20 1u7lA1 LYS 254 HD2 -0.02 -0.09 0.02 -0.04 1.69 1.55 1u7lA1 LYS 254 HD3 -0.05 0.16 0.05 -0.04 1.68 1.80 1u7lA1 LYS 254 HE2 -0.03 -0.05 0.03 -0.04 2.99 2.89 1u7lA1 LYS 254 HE3 -0.06 0.20 0.03 -0.04 2.99 3.12 1u7lA1 PHE 255 H -0.30 0.36 -0.23 -0.55 8.34 7.62 1u7lA1 PHE 255 HA 0.08 0.11 0.85 -0.75 4.62 4.90 1u7lA1 PHE 255 HB2 0.08 -0.03 -0.17 -0.04 3.15 2.99 1u7lA1 PHE 255 HB3 0.07 -0.08 -0.08 -0.04 3.06 2.93 1u7lA1 PHE 255 HD2 0.09 -0.03 -0.04 -0.04 7.28 7.26 1u7lA1 PHE 255 HE2 0.07 -0.03 -0.07 -0.04 7.38 7.31 1u7lA1 PHE 255 HZ 0.09 -0.04 -0.28 -0.04 7.32 7.05 1u7lA1 ILE 256 H 0.21 0.53 0.11 -0.55 8.25 8.55 1u7lA1 ILE 256 HA 0.11 0.23 0.93 -0.75 4.18 4.70 1u7lA1 ILE 256 HB 0.04 -0.09 0.20 -0.04 1.89 1.99 1u7lA1 ILE 256 HG12 0.19 0.04 -0.23 -0.04 1.49 1.44 1u7lA1 ILE 256 HG13 0.09 -0.11 -0.07 -0.04 1.21 1.09 1u7lA1 ILE 256 HG23 0.02 0.01 -0.02 -0.04 0.93 0.90 1u7lA1 ILE 256 HD13 0.08 0.08 -0.22 -0.04 0.88 0.78 1u7lA1 PRO 257 HA 0.15 0.16 0.69 -0.51 4.44 4.93 1u7lA1 PRO 257 HB2 0.14 -0.03 -0.02 -0.04 2.28 2.33 1u7lA1 PRO 257 HB3 0.22 -0.01 0.03 -0.04 2.02 2.22 1u7lA1 PRO 257 HG2 0.14 0.06 0.09 -0.04 2.03 2.28 1u7lA1 PRO 257 HG3 0.21 0.00 -0.01 -0.04 2.03 2.19 1u7lA1 PRO 257 HD2 0.11 0.12 0.17 -0.04 3.68 4.04 1u7lA1 PRO 257 HD3 0.17 0.17 -0.38 -0.04 3.65 3.57 1u7lA1 ARG 258 H 0.11 0.70 0.26 -0.55 8.46 8.98 1u7lA1 ARG 258 HA 0.08 0.18 0.85 -0.75 4.34 4.69 1u7lA1 ARG 258 HB2 0.07 -0.12 0.06 -0.04 1.90 1.87 1u7lA1 ARG 258 HB3 0.09 0.04 -0.08 -0.04 1.80 1.82 1u7lA1 ARG 258 HG2 0.01 -0.00 -0.14 -0.04 1.67 1.50 1u7lA1 ARG 258 HG3 -0.01 0.00 -0.09 -0.04 1.67 1.52 1u7lA1 ARG 258 HD2 0.01 0.07 -0.12 -0.04 3.22 3.14 1u7lA1 ARG 258 HD3 -0.05 -0.01 -0.04 -0.04 3.22 3.07 1u7lA1 GLU 259 H 0.10 0.18 0.04 -0.55 8.60 8.37 1u7lA1 GLU 259 HA 0.14 -0.03 0.37 -0.75 4.29 4.01 1u7lA1 GLU 259 HB2 0.06 -0.04 0.01 -0.04 2.09 2.07 1u7lA1 GLU 259 HB3 0.08 0.02 0.09 -0.04 1.99 2.13 1u7lA1 GLU 259 HG2 0.06 0.06 0.10 -0.04 2.34 2.52 1u7lA1 GLU 259 HG3 0.08 0.01 0.08 -0.04 2.34 2.47 1u7lA1 PHE 260 H 0.20 0.13 0.13 -0.55 8.34 8.25 1u7lA1 PHE 260 HA 0.05 0.05 0.50 -0.75 4.62 4.46 1u7lA1 PHE 260 HB2 0.13 0.21 -0.26 -0.04 3.15 3.19 1u7lA1 PHE 260 HB3 0.23 -0.04 0.11 -0.04 3.06 3.32 1u7lA1 PHE 260 HD2 -0.00 0.04 -0.12 -0.04 7.28 7.16 1u7lA1 PHE 260 HE2 0.11 -0.10 -0.15 -0.04 7.38 7.20 1u7lA1 PHE 260 HZ 0.11 0.00 -0.16 -0.04 7.32 7.24 1u7lA1 ASN 261 H -0.32 0.19 0.01 -0.55 8.53 7.86 1u7lA1 ASN 261 HA -0.03 0.21 1.13 -0.75 4.76 5.32 1u7lA1 ASN 261 HB2 -0.11 -0.02 0.13 -0.04 2.88 2.84 1u7lA1 ASN 261 HB3 -0.08 0.03 0.06 -0.04 2.79 2.76 1u7lA1 ASN 261 HD21 0.03 0.03 -0.04 -0.04 7.03 7.00 1u7lA1 ASN 261 HD22 -0.02 -0.00 -0.04 -0.04 7.74 7.64 1u7lA1 TYR 262 H -0.11 0.25 0.10 -0.55 8.29 7.97 1u7lA1 TYR 262 HA -0.33 0.00 0.19 -0.75 4.56 3.66 1u7lA1 TYR 262 HB2 -1.31 0.08 -0.01 -0.04 3.06 1.77 1u7lA1 TYR 262 HB3 -0.56 -0.00 0.07 -0.04 2.98 2.45 1u7lA1 TYR 262 HD2 -0.00 -0.00 -0.24 -0.04 7.15 6.86 1u7lA1 TYR 262 HE2 0.08 0.04 -0.20 -0.04 6.85 6.73 1u7lA1 SER 263 H -0.61 0.24 0.25 -0.55 8.46 7.79 1u7lA1 SER 263 HA -0.22 0.15 0.33 -0.75 4.49 4.00 1u7lA1 SER 263 HB2 -0.15 -0.15 0.14 -0.04 3.95 3.75 1u7lA1 SER 263 HB3 -0.14 0.21 0.17 -0.04 3.93 4.13 1u7lA1 GLU 264 H -0.13 0.23 0.12 -0.55 8.60 8.27 1u7lA1 GLU 264 HA -0.16 0.13 0.55 -0.75 4.29 4.06 1u7lA1 GLU 264 HB2 -0.04 -0.02 0.15 -0.04 2.09 2.14 1u7lA1 GLU 264 HB3 -0.03 0.07 0.05 -0.04 1.99 2.03 1u7lA1 GLU 264 HG2 0.05 -0.01 0.09 -0.04 2.34 2.43 1u7lA1 GLU 264 HG3 0.04 0.07 0.05 -0.04 2.34 2.45 1u7lA1 GLU 265 H -0.11 0.11 -0.09 -0.55 8.60 7.97 1u7lA1 GLU 265 HA -0.07 0.10 0.32 -0.75 4.29 3.88 1u7lA1 GLU 265 HB2 -0.07 0.03 0.10 -0.04 2.09 2.11 1u7lA1 GLU 265 HB3 -0.09 -0.01 0.06 -0.04 1.99 1.91 1u7lA1 GLU 265 HG2 -0.07 -0.00 -0.16 -0.04 2.34 2.06 1u7lA1 GLU 265 HG3 -0.05 0.02 0.03 -0.04 2.34 2.29 1u7lA1 LEU 266 H -0.18 0.06 -0.21 -0.55 8.37 7.49 1u7lA1 LEU 266 HA -0.14 0.07 0.36 -0.75 4.35 3.89 1u7lA1 LEU 266 HB2 -0.21 0.03 0.10 -0.04 1.64 1.52 1u7lA1 LEU 266 HB3 -0.30 -0.02 0.17 -0.04 1.64 1.45 1u7lA1 LEU 266 HG -0.21 0.00 -0.36 -0.04 1.64 1.04 1u7lA1 LEU 266 HD13 -0.18 0.01 0.01 -0.04 0.93 0.72 1u7lA1 LEU 266 HD23 -0.54 0.03 -0.05 -0.04 0.89 0.28 1u7lA1 ILE 267 H -0.22 0.44 -0.06 -0.55 8.25 7.86 1u7lA1 ILE 267 HA -0.02 0.02 0.47 -0.75 4.18 3.90 1u7lA1 ILE 267 HB -0.15 0.06 0.20 -0.04 1.89 1.95 1u7lA1 ILE 267 HG12 0.12 0.04 -0.01 -0.04 1.49 1.60 1u7lA1 ILE 267 HG13 0.23 0.06 0.08 -0.04 1.21 1.54 1u7lA1 ILE 267 HG23 0.09 0.02 -0.10 -0.04 0.93 0.91 1u7lA1 ILE 267 HD13 -0.12 -0.01 -0.03 -0.04 0.88 0.68 1u7lA1 ASP 268 H -0.08 0.69 -0.03 -0.55 8.40 8.44 1u7lA1 ASP 268 HA -0.01 0.02 0.40 -0.75 4.63 4.28 1u7lA1 ASP 268 HB2 -0.05 0.06 0.17 -0.04 2.71 2.85 1u7lA1 ASP 268 HB3 -0.03 -0.04 0.02 -0.04 2.70 2.61 1u7lA1 GLN 269 H -0.08 0.66 -0.10 -0.55 8.47 8.41 1u7lA1 GLN 269 HA -0.05 0.01 0.45 -0.75 4.36 4.02 1u7lA1 GLN 269 HB2 -0.08 0.08 0.13 -0.04 2.15 2.23 1u7lA1 GLN 269 HB3 -0.06 -0.03 0.04 -0.04 2.02 1.93 1u7lA1 GLN 269 HG2 -0.06 0.08 0.07 -0.04 2.40 2.44 1u7lA1 GLN 269 HG3 -0.06 -0.04 -0.01 -0.04 2.39 2.25 1u7lA1 GLN 269 HE21 -0.03 0.01 -0.02 -0.04 6.97 6.89 1u7lA1 GLN 269 HE22 -0.04 -0.02 -0.01 -0.04 7.69 7.58 1u7lA1 LEU 270 H -0.13 0.57 -0.09 -0.55 8.37 8.17 1u7lA1 LEU 270 HA -0.17 0.03 0.57 -0.75 4.35 4.03 1u7lA1 LEU 270 HB2 -0.35 0.11 0.21 -0.04 1.64 1.57 1u7lA1 LEU 270 HB3 -1.04 -0.05 0.01 -0.04 1.64 0.52 1u7lA1 LEU 270 HG -0.18 0.03 0.08 -0.04 1.64 1.53 1u7lA1 LEU 270 HD13 -0.12 -0.03 -0.04 -0.04 0.93 0.70 1u7lA1 LEU 270 HD23 -0.16 -0.00 0.05 -0.04 0.89 0.73 1u7lA1 LYS 271 H -0.06 0.65 -0.07 -0.55 8.42 8.37 1u7lA1 LYS 271 HA 0.09 0.03 0.58 -0.75 4.32 4.27 1u7lA1 LYS 271 HB2 0.02 0.11 0.17 -0.04 1.87 2.14 1u7lA1 LYS 271 HB3 0.04 -0.06 0.04 -0.04 1.79 1.77 1u7lA1 LYS 271 HG2 0.17 -0.04 0.01 -0.04 1.46 1.56 1u7lA1 LYS 271 HG3 0.16 0.10 0.04 -0.04 1.46 1.72 1u7lA1 LYS 271 HD2 0.06 -0.04 -0.08 -0.04 1.69 1.59 1u7lA1 LYS 271 HD3 0.06 -0.03 -0.01 -0.04 1.68 1.66 1u7lA1 LYS 271 HE2 0.15 0.01 -0.05 -0.04 2.99 3.05 1u7lA1 LYS 271 HE3 0.09 -0.03 -0.02 -0.04 2.99 2.99 1u7lA1 LYS 272 H -0.02 0.55 -0.10 -0.55 8.42 8.30 1u7lA1 LYS 272 HA 0.01 -0.01 0.42 -0.75 4.32 3.99 1u7lA1 LYS 272 HB2 -0.02 0.06 0.18 -0.04 1.87 2.05 1u7lA1 LYS 272 HB3 -0.01 -0.06 0.04 -0.04 1.79 1.73 1u7lA1 LYS 272 HG2 -0.00 -0.06 0.03 -0.04 1.46 1.39 1u7lA1 LYS 272 HG3 -0.01 0.27 0.11 -0.04 1.46 1.79 1u7lA1 LYS 272 HD2 -0.02 -0.02 -0.06 -0.04 1.69 1.55 1u7lA1 LYS 272 HD3 -0.01 -0.03 -0.01 -0.04 1.68 1.59 1u7lA1 LYS 272 HE2 -0.02 -0.02 -0.08 -0.04 2.99 2.82 1u7lA1 LYS 272 HE3 -0.01 -0.03 -0.04 -0.04 2.99 2.86 1u7lA1 GLU 273 H -0.02 0.58 -0.16 -0.55 8.60 8.45 1u7lA1 GLU 273 HA -0.01 0.00 0.54 -0.75 4.29 4.07 1u7lA1 GLU 273 HB2 -0.04 0.03 0.16 -0.04 2.09 2.19 1u7lA1 GLU 273 HB3 -0.03 0.15 0.19 -0.04 1.99 2.26 1u7lA1 GLU 273 HG2 -0.03 -0.02 -0.31 -0.04 2.34 1.93 1u7lA1 GLU 273 HG3 -0.03 -0.04 0.03 -0.04 2.34 2.25 1u7lA1 HIS 274 H 0.11 0.44 -0.12 -0.55 8.41 8.30 1u7lA1 HIS 274 HA 0.01 0.02 0.43 -0.75 4.63 4.34 1u7lA1 HIS 274 HB2 0.05 0.08 0.15 -0.04 3.26 3.50 1u7lA1 HIS 274 HB3 0.05 0.06 0.14 -0.04 3.20 3.40 1u7lA1 HIS 274 HD2 0.07 0.04 -0.04 -0.04 6.97 7.00 1u7lA1 HIS 274 HE1 0.02 -0.01 -0.01 -0.04 7.75 7.70 1u7lA1 ASP 275 H 0.10 0.62 -0.05 -0.55 8.40 8.52 1u7lA1 ASP 275 HA 0.06 0.02 0.36 -0.75 4.63 4.32 1u7lA1 ASP 275 HB2 0.03 0.05 0.15 -0.04 2.71 2.89 1u7lA1 ASP 275 HB3 0.02 -0.05 -0.02 -0.04 2.70 2.61 1u7lA1 SER 276 H 0.04 0.63 -0.15 -0.55 8.46 8.44 1u7lA1 SER 276 HA 0.02 -0.01 0.49 -0.75 4.49 4.24 1u7lA1 SER 276 HB2 0.01 0.14 0.20 -0.04 3.95 4.26 1u7lA1 SER 276 HB3 0.01 -0.08 0.05 -0.04 3.93 3.86 1u7lA1 ALA 277 H 0.03 0.71 -0.09 -0.55 8.40 8.51 1u7lA1 ALA 277 HA -0.00 -0.01 0.50 -0.75 4.34 4.07 1u7lA1 ALA 277 HB3 -0.03 0.01 0.02 -0.04 1.41 1.37 1u7lA1 ALA 278 H 0.10 0.60 -0.16 -0.55 8.40 8.39 1u7lA1 ALA 278 HA 0.06 0.01 0.46 -0.75 4.34 4.12 1u7lA1 ALA 278 HB3 0.12 0.03 0.12 -0.04 1.41 1.64 1u7lA1 SER 279 H 0.04 0.50 -0.10 -0.55 8.46 8.36 1u7lA1 SER 279 HA 0.03 0.01 0.47 -0.75 4.49 4.26 1u7lA1 SER 279 HB2 0.02 0.08 0.20 -0.04 3.95 4.22 1u7lA1 SER 279 HB3 0.02 -0.06 0.05 -0.04 3.93 3.90 1u7lA1 LEU 280 H 0.03 0.62 -0.10 -0.55 8.37 8.37 1u7lA1 LEU 280 HA 0.03 -0.00 0.53 -0.75 4.35 4.15 1u7lA1 LEU 280 HB2 0.01 0.03 0.15 -0.04 1.64 1.79 1u7lA1 LEU 280 HB3 0.01 0.11 0.22 -0.04 1.64 1.94 1u7lA1 LEU 280 HG 0.02 -0.02 -0.18 -0.04 1.64 1.42 1u7lA1 LEU 280 HD13 0.02 -0.02 0.04 -0.04 0.93 0.93 1u7lA1 LEU 280 HD23 -0.01 -0.00 0.02 -0.04 0.89 0.86 1u7lA1 GLU 281 H 0.03 0.66 -0.04 -0.55 8.60 8.71 1u7lA1 GLU 281 HA 0.10 -0.01 0.49 -0.75 4.29 4.11 1u7lA1 GLU 281 HB2 -0.01 0.08 0.07 -0.04 2.09 2.19 1u7lA1 GLU 281 HB3 0.05 0.09 0.14 -0.04 1.99 2.23 1u7lA1 GLU 281 HG2 0.00 -0.04 0.00 -0.04 2.34 2.26 1u7lA1 GLU 281 HG3 -0.02 -0.01 -0.03 -0.04 2.34 2.24 1u7lA1 GLN 282 H 0.07 0.60 -0.13 -0.55 8.47 8.46 1u7lA1 GLN 282 HA 0.07 0.01 0.44 -0.75 4.36 4.13 1u7lA1 GLN 282 HB2 0.05 0.06 0.15 -0.04 2.15 2.37 1u7lA1 GLN 282 HB3 0.04 0.10 0.22 -0.04 2.02 2.35 1u7lA1 GLN 282 HG2 0.02 -0.03 -0.22 -0.04 2.40 2.13 1u7lA1 GLN 282 HG3 0.03 -0.02 0.03 -0.04 2.39 2.39 1u7lA1 GLN 282 HE21 0.02 -0.02 -0.00 -0.04 6.97 6.92 1u7lA1 GLN 282 HE22 0.02 0.00 0.01 -0.04 7.69 7.68 1u7lA1 SER 283 H 0.05 0.60 -0.08 -0.55 8.46 8.48 1u7lA1 SER 283 HA 0.02 -0.01 0.45 -0.75 4.49 4.20 1u7lA1 SER 283 HB2 0.02 -0.00 0.15 -0.04 3.95 4.08 1u7lA1 SER 283 HB3 0.04 0.13 0.25 -0.04 3.93 4.31 1u7lA1 LEU 284 H 0.09 0.68 -0.02 -0.55 8.37 8.58 1u7lA1 LEU 284 HA 0.05 -0.02 0.52 -0.75 4.35 4.15 1u7lA1 LEU 284 HB2 0.25 0.13 0.17 -0.04 1.64 2.16 1u7lA1 LEU 284 HB3 0.25 -0.06 0.06 -0.04 1.64 1.85 1u7lA1 LEU 284 HG 0.07 0.01 0.06 -0.04 1.64 1.73 1u7lA1 LEU 284 HD13 0.06 -0.00 -0.13 -0.04 0.93 0.82 1u7lA1 LEU 284 HD23 0.06 -0.02 0.00 -0.04 0.89 0.89 1u7lA1 ARG 285 H 0.09 0.61 -0.20 -0.55 8.46 8.41 1u7lA1 ARG 285 HA -0.68 0.01 0.49 -0.75 4.34 3.39 1u7lA1 ARG 285 HB2 0.10 0.12 0.15 -0.04 1.90 2.23 1u7lA1 ARG 285 HB3 -0.02 0.07 0.17 -0.04 1.80 1.98 1u7lA1 ARG 285 HG2 -0.14 -0.05 -0.05 -0.04 1.67 1.40 1u7lA1 ARG 285 HG3 -0.31 -0.02 0.06 -0.04 1.67 1.37 1u7lA1 ARG 285 HD2 0.09 -0.01 0.00 -0.04 3.22 3.26 1u7lA1 ARG 285 HD3 0.01 -0.01 -0.00 -0.04 3.22 3.17 1u7lA1 VAL 286 H -0.02 0.56 -0.04 -0.55 8.24 8.19 1u7lA1 VAL 286 HA -0.04 0.02 0.42 -0.75 4.13 3.77 1u7lA1 VAL 286 HB -0.01 0.12 0.21 -0.04 2.12 2.40 1u7lA1 VAL 286 HG13 -0.01 -0.02 -0.07 -0.04 0.97 0.82 1u7lA1 VAL 286 HG23 -0.01 0.05 0.09 -0.04 0.95 1.03 1u7lA1 GLN 287 H -0.02 0.64 -0.03 -0.55 8.47 8.51 1u7lA1 GLN 287 HA -0.01 -0.02 0.46 -0.75 4.36 4.04 1u7lA1 GLN 287 HB2 0.00 0.10 0.18 -0.04 2.15 2.39 1u7lA1 GLN 287 HB3 0.00 -0.07 0.04 -0.04 2.02 1.95 1u7lA1 GLN 287 HG2 0.00 -0.06 0.06 -0.04 2.40 2.36 1u7lA1 GLN 287 HG3 0.01 0.22 0.09 -0.04 2.39 2.67 1u7lA1 GLN 287 HE21 0.02 -0.03 -0.05 -0.04 6.97 6.87 1u7lA1 GLN 287 HE22 0.02 0.03 -0.15 -0.04 7.69 7.54 1u7lA1 LEU 288 H -0.09 0.60 -0.27 -0.55 8.37 8.07 1u7lA1 LEU 288 HA -0.02 -0.05 0.38 -0.75 4.35 3.90 1u7lA1 LEU 288 HB2 -0.08 0.02 0.07 -0.04 1.64 1.61 1u7lA1 LEU 288 HB3 -0.28 0.14 0.20 -0.04 1.64 1.65 1u7lA1 LEU 288 HG -0.07 0.01 -0.24 -0.04 1.64 1.30 1u7lA1 LEU 288 HD13 0.06 -0.05 -0.02 -0.04 0.93 0.88 1u7lA1 LEU 288 HD23 0.02 0.00 -0.02 -0.04 0.89 0.85 1u7lA1 VAL 289 H -0.11 0.73 0.05 -0.55 8.24 8.37 1u7lA1 VAL 289 HA -0.06 0.01 0.48 -0.75 4.13 3.80 1u7lA1 VAL 289 HB -0.05 0.07 0.20 -0.04 2.12 2.29 1u7lA1 VAL 289 HG13 -0.04 -0.02 -0.06 -0.04 0.97 0.82 1u7lA1 VAL 289 HG23 -0.09 0.05 0.07 -0.04 0.95 0.95 1u7lA1 ARG 290 H -0.03 0.59 -0.15 -0.55 8.46 8.32 1u7lA1 ARG 290 HA -0.02 0.01 0.35 -0.75 4.34 3.92 1u7lA1 ARG 290 HB2 -0.02 0.02 0.12 -0.04 1.90 1.99 1u7lA1 ARG 290 HB3 -0.01 0.12 0.19 -0.04 1.80 2.05 1u7lA1 ARG 290 HG2 -0.01 -0.04 -0.23 -0.04 1.67 1.35 1u7lA1 ARG 290 HG3 -0.01 -0.04 0.03 -0.04 1.67 1.62 1u7lA1 ARG 290 HD2 -0.01 0.03 0.01 -0.04 3.22 3.21 1u7lA1 ARG 290 HD3 -0.01 -0.04 -0.02 -0.04 3.22 3.11 1u7lA1 LEU 291 H -0.01 0.63 -0.03 -0.55 8.37 8.41 1u7lA1 LEU 291 HA 0.00 -0.03 0.45 -0.75 4.35 4.02 1u7lA1 LEU 291 HB2 0.00 0.00 0.13 -0.04 1.64 1.74 1u7lA1 LEU 291 HB3 -0.00 0.11 0.18 -0.04 1.64 1.89 1u7lA1 LEU 291 HG 0.01 -0.02 -0.26 -0.04 1.64 1.32 1u7lA1 LEU 291 HD13 0.01 -0.03 0.02 -0.04 0.93 0.89 1u7lA1 LEU 291 HD23 0.02 -0.01 -0.14 -0.04 0.89 0.71 1u7lA1 ALA 292 H -0.02 0.81 -0.03 -0.55 8.40 8.62 1u7lA1 ALA 292 HA 0.00 -0.05 0.45 -0.75 4.34 4.00 1u7lA1 ALA 292 HB3 -0.03 0.03 0.12 -0.04 1.41 1.48 1u7lA1 LYS 293 H -0.01 0.61 -0.17 -0.55 8.42 8.30 1u7lA1 LYS 293 HA 0.03 0.01 0.46 -0.75 4.32 4.07 1u7lA1 LYS 293 HB2 -0.01 0.14 0.20 -0.04 1.87 2.16 1u7lA1 LYS 293 HB3 0.00 -0.08 0.04 -0.04 1.79 1.71 1u7lA1 LYS 293 HG2 -0.05 -0.04 0.04 -0.04 1.46 1.37 1u7lA1 LYS 293 HG3 -0.04 0.13 0.10 -0.04 1.46 1.61 1u7lA1 LYS 293 HD2 -0.03 -0.01 -0.02 -0.04 1.69 1.59 1u7lA1 LYS 293 HD3 -0.03 -0.06 0.03 -0.04 1.68 1.58 1u7lA1 LYS 293 HE2 -0.06 0.05 0.04 -0.04 2.99 2.99 1u7lA1 LYS 293 HE3 -0.04 -0.01 0.03 -0.04 2.99 2.93 1u7lA1 THR 294 H 0.02 0.57 -0.01 -0.55 8.28 8.31 1u7lA1 THR 294 HA 0.02 0.02 0.47 -0.75 4.39 4.15 1u7lA1 THR 294 HB 0.00 -0.08 0.07 -0.04 4.32 4.27 1u7lA1 THR 294 HG23 0.00 0.05 0.07 -0.04 1.22 1.30 1u7lA1 ALA 295 H 0.03 0.77 -0.02 -0.55 8.40 8.63 1u7lA1 ALA 295 HA 0.01 -0.04 0.54 -0.75 4.34 4.10 1u7lA1 ALA 295 HB3 0.02 0.01 0.09 -0.04 1.41 1.48 1u7lA1 TYR 296 H 0.15 0.72 -0.13 -0.55 8.29 8.48 1u7lA1 TYR 296 HA 0.02 -0.03 0.40 -0.75 4.56 4.20 1u7lA1 TYR 296 HB2 -0.01 0.08 0.10 -0.04 3.06 3.19 1u7lA1 TYR 296 HB3 -0.01 0.17 0.17 -0.04 2.98 3.27 1u7lA1 TYR 296 HD2 -0.01 0.05 -0.07 -0.04 7.15 7.07 1u7lA1 TYR 296 HE2 -0.05 0.08 0.00 -0.04 6.85 6.84 1u7lA1 VAL 297 H 0.11 0.45 -0.25 -0.55 8.24 8.00 1u7lA1 VAL 297 HA -0.12 0.02 0.38 -0.75 4.13 3.65 1u7lA1 VAL 297 HB 0.02 0.12 0.22 -0.04 2.12 2.43 1u7lA1 VAL 297 HG13 -0.05 -0.05 0.00 -0.04 0.97 0.83 1u7lA1 VAL 297 HG23 0.08 0.05 0.12 -0.04 0.95 1.16 1u7lA1 ASP 298 H -0.00 0.55 0.01 -0.55 8.40 8.42 1u7lA1 ASP 298 HA 0.00 -0.02 0.38 -0.75 4.63 4.24 1u7lA1 ASP 298 HB2 0.00 0.11 0.20 -0.04 2.71 2.98 1u7lA1 ASP 298 HB3 0.01 -0.05 0.02 -0.04 2.70 2.64 1u7lA1 VAL 299 H -0.02 0.79 -0.10 -0.55 8.24 8.37 1u7lA1 VAL 299 HA -0.00 -0.03 0.50 -0.75 4.13 3.84 1u7lA1 VAL 299 HB -0.08 0.14 0.12 -0.04 2.12 2.26 1u7lA1 VAL 299 HG13 -0.16 -0.03 -0.06 -0.04 0.97 0.68 1u7lA1 VAL 299 HG23 -0.03 0.00 0.04 -0.04 0.95 0.92 1u7lA1 PHE 300 H -0.02 0.69 -0.08 -0.55 8.34 8.38 1u7lA1 PHE 300 HA 0.23 -0.01 0.40 -0.75 4.62 4.49 1u7lA1 PHE 300 HB2 -0.58 0.14 0.16 -0.04 3.15 2.84 1u7lA1 PHE 300 HB3 -0.23 0.07 0.16 -0.04 3.06 3.01 1u7lA1 PHE 300 HD2 -0.03 0.02 -0.14 -0.04 7.28 7.09 1u7lA1 PHE 300 HE2 0.12 0.01 -0.05 -0.04 7.38 7.41 1u7lA1 PHE 300 HZ -0.09 -0.01 -0.06 -0.04 7.32 7.12 1u7lA1 ILE 301 H 0.17 0.65 -0.06 -0.55 8.25 8.45 1u7lA1 ILE 301 HA 0.44 0.01 0.45 -0.75 4.18 4.33 1u7lA1 ILE 301 HB 0.09 0.10 0.18 -0.04 1.89 2.22 1u7lA1 ILE 301 HG12 -0.03 -0.03 0.02 -0.04 1.49 1.41 1u7lA1 ILE 301 HG13 -0.03 0.11 0.10 -0.04 1.21 1.35 1u7lA1 ILE 301 HG23 0.19 -0.02 -0.08 -0.04 0.93 0.98 1u7lA1 ILE 301 HD13 -0.02 -0.03 -0.05 -0.04 0.88 0.74 1u7lA1 ASN 302 H 0.13 0.64 -0.08 -0.55 8.53 8.67 1u7lA1 ASN 302 HA 0.06 -0.06 0.40 -0.75 4.76 4.40 1u7lA1 ASN 302 HB2 0.05 0.14 0.19 -0.04 2.88 3.21 1u7lA1 ASN 302 HB3 0.00 -0.07 0.02 -0.04 2.79 2.70 1u7lA1 ASN 302 HD21 0.13 -0.05 -0.05 -0.04 7.03 7.02 1u7lA1 ASN 302 HD22 0.04 -0.03 -0.03 -0.04 7.74 7.68 1u7lA1 TRP 303 H 0.24 0.69 -0.16 -0.55 7.97 8.19 1u7lA1 TRP 303 HA -0.15 -0.04 0.45 -0.75 4.62 4.12 1u7lA1 TRP 303 HB2 -0.17 0.15 0.15 -0.04 3.23 3.31 1u7lA1 TRP 303 HB3 -0.31 0.14 0.15 -0.04 3.23 3.17 1u7lA1 TRP 303 HD1 -0.22 -0.07 0.11 -0.04 7.22 7.00 1u7lA1 TRP 303 HE1 -0.20 0.17 0.09 -0.04 10.20 10.21 1u7lA1 TRP 303 HE3 -0.55 0.03 0.01 -0.04 7.59 7.03 1u7lA1 TRP 303 HZ2 -0.10 0.00 0.03 -0.04 7.44 7.33 1u7lA1 TRP 303 HZ3 0.09 -0.00 -0.04 -0.04 7.13 7.15 1u7lA1 TRP 303 HH2 0.03 0.06 -0.02 -0.04 7.19 7.21 1u7lA1 PHE 304 H 0.32 0.58 -0.13 -0.55 8.34 8.56 1u7lA1 PHE 304 HA -0.31 -0.01 0.56 -0.75 4.62 4.10 1u7lA1 PHE 304 HB2 0.15 0.13 0.12 -0.04 3.15 3.52 1u7lA1 PHE 304 HB3 -0.35 -0.03 0.00 -0.04 3.06 2.65 1u7lA1 PHE 304 HD2 -0.53 0.10 -0.01 -0.04 7.28 6.80 1u7lA1 PHE 304 HE2 -0.75 0.00 -0.08 -0.04 7.38 6.51 1u7lA1 PHE 304 HZ -0.50 -0.01 -0.10 -0.04 7.32 6.66 1u7lA1 HIS 305 H 0.43 0.49 -0.16 -0.55 8.41 8.63 1u7lA1 HIS 305 HA 0.39 0.02 0.60 -0.75 4.63 4.88 1u7lA1 HIS 305 HB2 -0.09 0.16 0.21 -0.04 3.26 3.50 1u7lA1 HIS 305 HB3 -0.38 -0.07 0.02 -0.04 3.20 2.72 1u7lA1 HIS 305 HD2 -2.81 0.01 0.04 -0.04 6.97 4.17 1u7lA1 HIS 305 HE1 0.02 0.07 0.01 -0.04 7.75 7.80 1u7lA1 ILE 306 H 0.09 0.68 -0.04 -0.55 8.25 8.43 1u7lA1 ILE 306 HA 0.02 -0.05 0.48 -0.75 4.18 3.89 1u7lA1 ILE 306 HB 0.04 0.21 0.18 -0.04 1.89 2.28 1u7lA1 ILE 306 HG12 -0.01 0.11 0.02 -0.04 1.49 1.57 1u7lA1 ILE 306 HG13 0.00 -0.01 -0.08 -0.04 1.21 1.09 1u7lA1 ILE 306 HG23 -0.05 -0.03 -0.14 -0.04 0.93 0.67 1u7lA1 ILE 306 HD13 -0.05 -0.03 -0.02 -0.04 0.88 0.74 1u7lA1 LYS 307 H -0.25 0.60 -0.07 -0.55 8.42 8.14 1u7lA1 LYS 307 HA -0.34 -0.01 0.45 -0.75 4.32 3.67 1u7lA1 LYS 307 HB2 -0.59 0.09 0.12 -0.04 1.87 1.45 1u7lA1 LYS 307 HB3 -0.54 -0.03 -0.03 -0.04 1.79 1.15 1u7lA1 LYS 307 HG2 -0.72 -0.05 -0.01 -0.04 1.46 0.64 1u7lA1 LYS 307 HG3 -0.87 0.20 0.03 -0.04 1.46 0.78 1u7lA1 LYS 307 HD2 -2.58 -0.00 -0.11 -0.04 1.69 -1.04 1u7lA1 LYS 307 HD3 -1.19 -0.02 -0.09 -0.04 1.68 0.34 1u7lA1 LYS 307 HE2 -3.33 0.01 -0.12 -0.04 2.99 -0.50 1u7lA1 LYS 307 HE3 -2.43 -0.02 -0.10 -0.04 2.99 0.40 1u7lA1 ALA 308 H 0.06 0.59 -0.24 -0.55 8.40 8.27 1u7lA1 ALA 308 HA 0.32 0.03 0.38 -0.75 4.34 4.32 1u7lA1 ALA 308 HB3 0.50 0.04 0.11 -0.04 1.41 2.02 1u7lA1 LEU 309 H 0.15 0.59 -0.14 -0.55 8.37 8.42 1u7lA1 LEU 309 HA -0.39 -0.02 0.41 -0.75 4.35 3.59 1u7lA1 LEU 309 HB2 -0.06 0.19 0.18 -0.04 1.64 1.91 1u7lA1 LEU 309 HB3 -0.20 -0.10 -0.04 -0.04 1.64 1.26 1u7lA1 LEU 309 HG -0.23 0.08 0.02 -0.04 1.64 1.47 1u7lA1 LEU 309 HD13 0.02 -0.02 -0.13 -0.04 0.93 0.76 1u7lA1 LEU 309 HD23 -1.20 -0.03 -0.01 -0.04 0.89 -0.38 1u7lA1 ARG 310 H -0.07 0.66 -0.17 -0.55 8.46 8.33 1u7lA1 ARG 310 HA -0.06 -0.05 0.39 -0.75 4.34 3.87 1u7lA1 ARG 310 HB2 -0.19 0.06 0.06 -0.04 1.90 1.79 1u7lA1 ARG 310 HB3 -0.32 0.10 0.10 -0.04 1.80 1.64 1u7lA1 ARG 310 HG2 -0.26 -0.00 -0.19 -0.04 1.67 1.18 1u7lA1 ARG 310 HG3 -0.14 -0.07 -0.01 -0.04 1.67 1.41 1u7lA1 ARG 310 HD2 -0.29 0.04 -0.20 -0.04 3.22 2.72 1u7lA1 ARG 310 HD3 -0.81 0.01 -0.08 -0.04 3.22 2.31 1u7lA1 VAL 311 H -0.00 0.73 -0.13 -0.55 8.24 8.29 1u7lA1 VAL 311 HA 0.14 -0.01 0.33 -0.75 4.13 3.84 1u7lA1 VAL 311 HB 0.14 0.13 0.07 -0.04 2.12 2.42 1u7lA1 VAL 311 HG13 0.08 -0.01 -0.22 -0.04 0.97 0.78 1u7lA1 VAL 311 HG23 0.03 0.02 -0.09 -0.04 0.95 0.86 1u7lA1 TYR 312 H 0.27 0.55 -0.24 -0.55 8.29 8.33 1u7lA1 TYR 312 HA 0.11 0.05 0.38 -0.75 4.56 4.34 1u7lA1 TYR 312 HB2 0.38 0.10 0.11 -0.04 3.06 3.61 1u7lA1 TYR 312 HB3 0.20 0.05 0.18 -0.04 2.98 3.37 1u7lA1 TYR 312 HD2 0.21 0.03 -0.07 -0.04 7.15 7.29 1u7lA1 TYR 312 HE2 0.11 -0.00 -0.01 -0.04 6.85 6.90 1u7lA1 VAL 313 H 0.15 0.65 -0.06 -0.55 8.24 8.42 1u7lA1 VAL 313 HA -0.00 -0.05 0.30 -0.75 4.13 3.63 1u7lA1 VAL 313 HB 0.00 0.14 0.12 -0.04 2.12 2.34 1u7lA1 VAL 313 HG13 -0.02 -0.04 -0.10 -0.04 0.97 0.76 1u7lA1 VAL 313 HG23 0.06 0.01 -0.01 -0.04 0.95 0.96 1u7lA1 GLU 314 H -0.03 0.63 -0.18 -0.55 8.60 8.46 1u7lA1 GLU 314 HA -0.13 -0.02 0.35 -0.75 4.29 3.74 1u7lA1 GLU 314 HB2 0.03 0.15 0.12 -0.04 2.09 2.34 1u7lA1 GLU 314 HB3 -0.08 0.05 0.04 -0.04 1.99 1.96 1u7lA1 GLU 314 HG2 -0.08 0.00 -0.04 -0.04 2.34 2.18 1u7lA1 GLU 314 HG3 -0.21 -0.01 -0.03 -0.04 2.34 2.04 1u7lA1 SER 315 H -0.28 0.54 -0.26 -0.55 8.46 7.91 1u7lA1 SER 315 HA -0.86 0.01 0.34 -0.75 4.49 3.22 1u7lA1 SER 315 HB2 -0.92 0.09 0.09 -0.04 3.95 3.17 1u7lA1 SER 315 HB3 -1.93 -0.05 -0.09 -0.04 3.93 1.81 1u7lA1 VAL 316 H -0.31 0.64 -0.11 -0.55 8.24 7.91 1u7lA1 VAL 316 HA 0.11 0.17 0.42 -0.75 4.13 4.07 1u7lA1 VAL 316 HB -0.14 0.06 0.12 -0.04 2.12 2.12 1u7lA1 VAL 316 HG13 -0.03 -0.04 -0.20 -0.04 0.97 0.66 1u7lA1 VAL 316 HG23 -0.31 0.04 -0.01 -0.04 0.95 0.63 1u7lA1 LEU 317 H -0.15 0.57 -0.11 -0.55 8.37 8.13 1u7lA1 LEU 317 HA -0.07 -0.05 0.41 -0.75 4.35 3.89 1u7lA1 LEU 317 HB2 -0.14 0.12 0.16 -0.04 1.64 1.74 1u7lA1 LEU 317 HB3 -0.10 -0.02 -0.00 -0.04 1.64 1.48 1u7lA1 LEU 317 HG -0.07 0.08 0.03 -0.04 1.64 1.64 1u7lA1 LEU 317 HD13 -0.05 -0.02 -0.16 -0.04 0.93 0.66 1u7lA1 LEU 317 HD23 -0.04 -0.05 -0.04 -0.04 0.89 0.72 1u7lA1 ARG 318 H -0.35 0.50 -0.15 -0.55 8.46 7.91 1u7lA1 ARG 318 HA -0.18 0.10 0.52 -0.75 4.34 4.02 1u7lA1 ARG 318 HB2 -0.88 0.01 0.06 -0.04 1.90 1.04 1u7lA1 ARG 318 HB3 -0.41 0.02 0.04 -0.04 1.80 1.41 1u7lA1 ARG 318 HG2 -0.22 -0.03 -0.10 -0.04 1.67 1.28 1u7lA1 ARG 318 HG3 -0.29 0.11 0.06 -0.04 1.67 1.51 1u7lA1 ARG 318 HD2 -0.24 -0.07 -0.07 -0.04 3.22 2.80 1u7lA1 ARG 318 HD3 -0.37 -0.08 -0.15 -0.04 3.22 2.58 1u7lA1 TYR 319 H -0.19 0.46 -0.04 -0.55 8.29 7.97 1u7lA1 TYR 319 HA -0.01 0.20 1.02 -0.75 4.56 5.01 1u7lA1 TYR 319 HB2 0.14 0.13 -0.01 -0.04 3.06 3.28 1u7lA1 TYR 319 HB3 0.10 -0.11 0.13 -0.04 2.98 3.05 1u7lA1 TYR 319 HD2 -0.32 0.10 -0.16 -0.04 7.15 6.73 1u7lA1 TYR 319 HE2 -0.19 0.01 -0.19 -0.04 6.85 6.45 1u7lA1 GLY 320 H 0.05 0.25 -0.01 -0.55 8.43 8.17 1u7lA1 GLY 320 HA2 0.03 0.02 0.34 -0.51 4.01 3.90 1u7lA1 GLY 320 HA3 0.05 0.07 0.46 -0.51 4.01 4.09 1u7lA1 LEU 321 H -0.00 0.10 0.19 -0.55 8.37 8.11 1u7lA1 LEU 321 HA -0.09 0.10 0.58 -0.75 4.35 4.19 1u7lA1 LEU 321 HB2 -0.03 -0.02 0.09 -0.04 1.64 1.64 1u7lA1 LEU 321 HB3 -0.06 -0.02 0.05 -0.04 1.64 1.57 1u7lA1 LEU 321 HG -0.01 0.02 -0.18 -0.04 1.64 1.43 1u7lA1 LEU 321 HD13 -0.00 -0.02 -0.01 -0.04 0.93 0.86 1u7lA1 LEU 321 HD23 -0.04 0.02 -0.03 -0.04 0.89 0.80 1u7lA1 PRO 322 HA -0.19 0.05 0.37 -0.51 4.44 4.16 1u7lA1 PRO 322 HB2 -0.69 0.04 -0.03 -0.04 2.28 1.56 1u7lA1 PRO 322 HB3 -0.21 0.00 0.11 -0.04 2.02 1.87 1u7lA1 PRO 322 HG2 -0.75 0.01 0.06 -0.04 2.03 1.30 1u7lA1 PRO 322 HG3 -0.23 0.02 0.09 -0.04 2.03 1.86 1u7lA1 PRO 322 HD2 -0.14 0.16 0.36 -0.04 3.68 4.03 1u7lA1 PRO 322 HD3 -0.11 0.05 0.24 -0.04 3.65 3.78 1u7lA1 PRO 323 HA -1.15 0.24 0.34 -0.51 4.44 3.36 1u7lA1 PRO 323 HB2 -0.22 0.03 0.23 -0.04 2.28 2.28 1u7lA1 PRO 323 HB3 -0.20 0.03 0.11 -0.04 2.02 1.91 1u7lA1 PRO 323 HG2 -0.06 0.04 0.10 -0.04 2.03 2.06 1u7lA1 PRO 323 HG3 0.05 0.02 0.10 -0.04 2.03 2.16 1u7lA1 PRO 323 HD2 -0.18 0.09 0.14 -0.04 3.68 3.69 1u7lA1 PRO 323 HD3 -0.12 0.07 0.20 -0.04 3.65 3.76 1u7lA1 HIS 324 H -0.56 0.65 0.12 -0.55 8.41 8.08 1u7lA1 HIS 324 HA -0.27 0.12 0.77 -0.75 4.63 4.49 1u7lA1 HIS 324 HB2 -0.13 0.04 0.21 -0.04 3.26 3.35 1u7lA1 HIS 324 HB3 -0.10 -0.04 0.09 -0.04 3.20 3.11 1u7lA1 HIS 324 HD2 -0.16 0.08 -0.38 -0.04 6.97 6.47 1u7lA1 HIS 324 HE1 -0.05 -0.01 -0.01 -0.04 7.75 7.64 1u7lA1 PHE 325 H -0.10 0.31 0.15 -0.55 8.34 8.14 1u7lA1 PHE 325 HA -0.01 0.22 0.85 -0.75 4.62 4.92 1u7lA1 PHE 325 HB2 0.08 -0.01 -0.07 -0.04 3.15 3.11 1u7lA1 PHE 325 HB3 0.07 0.02 -0.13 -0.04 3.06 2.97 1u7lA1 PHE 325 HD2 0.08 0.05 -0.25 -0.04 7.28 7.12 1u7lA1 PHE 325 HE2 -0.12 0.08 -0.15 -0.04 7.38 7.15 1u7lA1 PHE 325 HZ -0.12 0.08 -0.31 -0.04 7.32 6.93 1u7lA1 ASN 326 H 0.07 0.89 0.23 -0.55 8.53 9.17 1u7lA1 ASN 326 HA 0.02 0.07 0.77 -0.75 4.76 4.87 1u7lA1 ASN 326 HB2 -0.02 0.02 -0.02 -0.04 2.88 2.82 1u7lA1 ASN 326 HB3 -0.08 0.00 0.08 -0.04 2.79 2.75 1u7lA1 ASN 326 HD21 0.02 -0.11 -0.09 -0.04 7.03 6.80 1u7lA1 ASN 326 HD22 -0.01 0.12 -0.04 -0.04 7.74 7.78 1u7lA1 ILE 327 H 0.03 0.20 0.17 -0.55 8.25 8.10 1u7lA1 ILE 327 HA 0.00 0.34 1.22 -0.75 4.18 4.99 1u7lA1 ILE 327 HB 0.17 0.13 0.14 -0.04 1.89 2.29 1u7lA1 ILE 327 HG12 0.13 -0.01 -0.21 -0.04 1.49 1.36 1u7lA1 ILE 327 HG13 0.19 -0.09 -0.54 -0.04 1.21 0.73 1u7lA1 ILE 327 HG23 0.18 -0.00 -0.11 -0.04 0.93 0.96 1u7lA1 ILE 327 HD13 0.29 -0.01 -0.09 -0.04 0.88 1.04 1u7lA1 LYS 328 H -0.06 0.72 0.42 -0.55 8.42 8.94 1u7lA1 LYS 328 HA -0.03 0.21 1.09 -0.75 4.32 4.84 1u7lA1 LYS 328 HB2 -0.35 -0.05 -0.07 -0.04 1.87 1.36 1u7lA1 LYS 328 HB3 -0.26 0.07 -0.06 -0.04 1.79 1.50 1u7lA1 LYS 328 HG2 -0.20 0.06 -0.31 -0.04 1.46 0.97 1u7lA1 LYS 328 HG3 -0.30 -0.08 -0.54 -0.04 1.46 0.50 1u7lA1 LYS 328 HD2 -1.67 -0.01 -0.19 -0.04 1.69 -0.23 1u7lA1 LYS 328 HD3 -0.53 0.02 -0.20 -0.04 1.68 0.92 1u7lA1 LYS 328 HE2 -0.32 0.00 -0.23 -0.04 2.99 2.40 1u7lA1 LYS 328 HE3 -0.29 -0.02 -0.18 -0.04 2.99 2.46 1u7lA1 ILE 329 H -0.02 0.67 0.27 -0.55 8.25 8.62 1u7lA1 ILE 329 HA -0.06 0.26 1.03 -0.75 4.18 4.66 1u7lA1 ILE 329 HB -0.14 -0.03 -0.01 -0.04 1.89 1.67 1u7lA1 ILE 329 HG12 0.13 -0.02 -0.22 -0.04 1.49 1.33 1u7lA1 ILE 329 HG13 0.10 0.01 -0.03 -0.04 1.21 1.25 1u7lA1 ILE 329 HG23 0.08 0.05 -0.07 -0.04 0.93 0.95 1u7lA1 ILE 329 HD13 -0.12 -0.02 -0.10 -0.04 0.88 0.61 1u7lA1 ILE 330 H 0.07 0.58 0.30 -0.55 8.25 8.64 1u7lA1 ILE 330 HA 0.00 0.28 0.95 -0.75 4.18 4.65 1u7lA1 ILE 330 HB 0.08 -0.12 0.11 -0.04 1.89 1.92 1u7lA1 ILE 330 HG12 0.12 0.04 -0.21 -0.04 1.49 1.40 1u7lA1 ILE 330 HG13 0.03 -0.03 -0.40 -0.04 1.21 0.77 1u7lA1 ILE 330 HG23 0.07 -0.01 -0.34 -0.04 0.93 0.61 1u7lA1 ILE 330 HD13 0.30 -0.01 -0.16 -0.04 0.88 0.96 1u7lA1 ALA 331 H 0.01 0.79 0.30 -0.55 8.40 8.95 1u7lA1 ALA 331 HA -0.59 0.12 0.89 -0.75 4.34 4.00 1u7lA1 ALA 331 HB3 0.04 -0.01 0.12 -0.04 1.41 1.51 1u7lA1 VAL 332 H -0.32 0.59 0.24 -0.55 8.24 8.21 1u7lA1 VAL 332 HA -0.03 0.11 0.54 -0.75 4.13 3.99 1u7lA1 VAL 332 HB -0.09 -0.02 -0.02 -0.04 2.12 1.95 1u7lA1 VAL 332 HG13 -0.01 0.04 -0.29 -0.04 0.97 0.67 1u7lA1 VAL 332 HG23 -0.01 0.00 -0.22 -0.04 0.95 0.68 1u7lA1 PRO 333 HA -0.05 0.11 0.51 -0.51 4.44 4.51 1u7lA1 PRO 333 HB2 -0.02 0.01 -0.04 -0.04 2.28 2.19 1u7lA1 PRO 333 HB3 -0.02 0.05 0.10 -0.04 2.02 2.11 1u7lA1 PRO 333 HG2 -0.01 -0.01 -0.07 -0.04 2.03 1.90 1u7lA1 PRO 333 HG3 -0.01 0.29 0.07 -0.04 2.03 2.34 1u7lA1 PRO 333 HD2 -0.01 -0.03 0.09 -0.04 3.68 3.69 1u7lA1 PRO 333 HD3 -0.01 0.19 0.22 -0.04 3.65 4.01 1u7lA1 PRO 334 HA -0.01 -0.04 0.45 -0.51 4.44 4.32 1u7lA1 PRO 334 HB2 -0.02 0.02 0.08 -0.04 2.28 2.32 1u7lA1 PRO 334 HB3 -0.02 -0.08 0.21 -0.04 2.02 2.09 1u7lA1 PRO 334 HG2 -0.05 0.01 0.12 -0.04 2.03 2.06 1u7lA1 PRO 334 HG3 -0.06 0.33 0.20 -0.04 2.03 2.46 1u7lA1 PRO 334 HD2 -0.03 0.09 0.21 -0.04 3.68 3.91 1u7lA1 PRO 334 HD3 -0.05 0.15 0.28 -0.04 3.65 3.98 1u7lA1 LYS 335 H 0.02 0.07 0.20 -0.55 8.42 8.16 1u7lA1 LYS 335 HA 0.02 -0.05 0.37 -0.75 4.32 3.91 1u7lA1 LYS 335 HB2 0.00 0.26 -0.09 -0.04 1.87 2.00 1u7lA1 LYS 335 HB3 0.01 -0.02 0.17 -0.04 1.79 1.91 1u7lA1 LYS 335 HG2 0.02 -0.11 -0.11 -0.04 1.46 1.22 1u7lA1 LYS 335 HG3 0.01 0.06 -0.08 -0.04 1.46 1.41 1u7lA1 LYS 335 HD2 0.02 0.02 0.04 -0.04 1.69 1.73 1u7lA1 LYS 335 HD3 0.03 -0.06 0.10 -0.04 1.68 1.70 1u7lA1 LYS 335 HE2 0.05 -0.02 0.07 -0.04 2.99 3.05 1u7lA1 LYS 335 HE3 0.03 0.04 0.03 -0.04 2.99 3.06 1u7lA1 ASN 336 H 0.00 0.43 -0.38 -0.55 8.53 8.04 1u7lA1 ASN 336 HA 0.01 0.18 1.01 -0.75 4.76 5.21 1u7lA1 ASN 336 HB2 -0.01 0.26 -0.04 -0.04 2.88 3.04 1u7lA1 ASN 336 HB3 -0.00 -0.12 0.12 -0.04 2.79 2.74 1u7lA1 ASN 336 HD21 -0.01 -0.03 -0.14 -0.04 7.03 6.81 1u7lA1 ASN 336 HD22 -0.01 0.36 -0.32 -0.04 7.74 7.73 1u7lA1 LEU 337 H 0.02 0.09 -0.08 -0.55 8.37 7.85 1u7lA1 LEU 337 HA 0.02 0.12 0.27 -0.75 4.35 4.01 1u7lA1 LEU 337 HB2 0.02 0.05 0.01 -0.04 1.64 1.68 1u7lA1 LEU 337 HB3 0.03 -0.05 0.08 -0.04 1.64 1.66 1u7lA1 LEU 337 HG 0.03 0.02 -0.31 -0.04 1.64 1.34 1u7lA1 LEU 337 HD13 0.04 0.00 -0.09 -0.04 0.93 0.84 1u7lA1 LEU 337 HD23 0.05 0.01 -0.09 -0.04 0.89 0.82 1u7lA1 SER 338 H 0.02 0.11 -0.07 -0.55 8.46 7.98 1u7lA1 SER 338 HA 0.03 0.10 0.41 -0.75 4.49 4.27 1u7lA1 SER 338 HB2 0.02 0.01 0.07 -0.04 3.95 4.01 1u7lA1 SER 338 HB3 0.02 0.02 0.03 -0.04 3.93 3.96 1u7lA1 LYS 339 H 0.02 0.09 -0.37 -0.55 8.42 7.61 1u7lA1 LYS 339 HA 0.03 0.06 0.51 -0.75 4.32 4.16 1u7lA1 LYS 339 HB2 0.01 0.01 0.05 -0.04 1.87 1.90 1u7lA1 LYS 339 HB3 0.01 0.11 0.05 -0.04 1.79 1.92 1u7lA1 LYS 339 HG2 -0.00 0.01 -0.15 -0.04 1.46 1.28 1u7lA1 LYS 339 HG3 0.02 -0.07 0.02 -0.04 1.46 1.39 1u7lA1 LYS 339 HD2 0.01 0.01 0.00 -0.04 1.69 1.67 1u7lA1 LYS 339 HD3 -0.00 0.04 -0.02 -0.04 1.68 1.65 1u7lA1 LYS 339 HE2 0.01 -0.01 -0.00 -0.04 2.99 2.95 1u7lA1 LYS 339 HE3 0.00 0.03 -0.01 -0.04 2.99 2.97 1u7lA1 CYS 340 H 0.03 0.63 -0.06 -0.55 8.50 8.55 1u7lA1 CYS 340 HA 0.04 -0.02 0.47 -0.75 4.58 4.31 1u7lA1 CYS 340 HB2 0.02 0.17 0.10 -0.04 2.97 3.22 1u7lA1 CYS 340 HB3 0.05 0.01 0.09 -0.04 2.97 3.08 1u7lA1 LYS 341 H 0.06 0.63 -0.10 -0.55 8.42 8.46 1u7lA1 LYS 341 HA 0.11 0.01 0.32 -0.75 4.32 4.01 1u7lA1 LYS 341 HB2 0.04 0.12 0.14 -0.04 1.87 2.13 1u7lA1 LYS 341 HB3 0.04 -0.01 -0.03 -0.04 1.79 1.74 1u7lA1 LYS 341 HG2 0.05 -0.04 -0.05 -0.04 1.46 1.38 1u7lA1 LYS 341 HG3 0.04 0.09 -0.03 -0.04 1.46 1.52 1u7lA1 LYS 341 HD2 0.02 -0.04 -0.08 -0.04 1.69 1.55 1u7lA1 LYS 341 HD3 0.02 -0.03 -0.08 -0.04 1.68 1.55 1u7lA1 LYS 341 HE2 -0.00 0.01 -0.06 -0.04 2.99 2.90 1u7lA1 LYS 341 HE3 -0.03 -0.01 -0.06 -0.04 2.99 2.86 1u7lA1 SER 342 H 0.06 0.48 -0.19 -0.55 8.46 8.26 1u7lA1 SER 342 HA 0.07 0.03 0.38 -0.75 4.49 4.21 1u7lA1 SER 342 HB2 0.05 -0.03 0.08 -0.04 3.95 4.00 1u7lA1 SER 342 HB3 0.04 0.12 0.13 -0.04 3.93 4.19 1u7lA1 GLU 343 H 0.08 0.60 -0.14 -0.55 8.60 8.60 1u7lA1 GLU 343 HA 0.10 0.01 0.51 -0.75 4.29 4.16 1u7lA1 GLU 343 HB2 0.08 0.15 0.20 -0.04 2.09 2.47 1u7lA1 GLU 343 HB3 0.13 -0.08 -0.00 -0.04 1.99 2.00 1u7lA1 GLU 343 HG2 0.06 -0.02 0.05 -0.04 2.34 2.39 1u7lA1 GLU 343 HG3 0.03 0.17 0.08 -0.04 2.34 2.58 1u7lA1 LEU 344 H 0.20 0.62 -0.15 -0.55 8.37 8.50 1u7lA1 LEU 344 HA 0.32 -0.01 0.46 -0.75 4.35 4.37 1u7lA1 LEU 344 HB2 0.32 0.15 0.11 -0.04 1.64 2.17 1u7lA1 LEU 344 HB3 0.51 -0.03 -0.09 -0.04 1.64 1.99 1u7lA1 LEU 344 HG 0.26 0.08 -0.01 -0.04 1.64 1.92 1u7lA1 LEU 344 HD13 0.26 -0.02 -0.20 -0.04 0.93 0.93 1u7lA1 LEU 344 HD23 0.48 -0.01 -0.09 -0.04 0.89 1.22 1u7lA1 ILE 345 H 0.22 0.62 -0.11 -0.55 8.25 8.43 1u7lA1 ILE 345 HA 0.50 -0.01 0.43 -0.75 4.18 4.35 1u7lA1 ILE 345 HB 0.11 0.10 0.15 -0.04 1.89 2.21 1u7lA1 ILE 345 HG12 -0.09 -0.03 0.01 -0.04 1.49 1.33 1u7lA1 ILE 345 HG13 0.11 -0.02 -0.01 -0.04 1.21 1.25 1u7lA1 ILE 345 HG23 0.09 -0.00 -0.08 -0.04 0.93 0.89 1u7lA1 ILE 345 HD13 -0.03 0.00 -0.07 -0.04 0.88 0.74 1u7lA1 ASP 346 H 0.10 0.60 -0.08 -0.55 8.40 8.47 1u7lA1 ASP 346 HA 0.06 0.04 0.47 -0.75 4.63 4.44 1u7lA1 ASP 346 HB2 0.05 0.08 0.15 -0.04 2.71 2.94 1u7lA1 ASP 346 HB3 0.02 -0.06 0.02 -0.04 2.70 2.64 1u7lA1 ALA 347 H -0.10 0.42 -0.35 -0.55 8.40 7.81 1u7lA1 ALA 347 HA -0.38 -0.15 0.49 -0.75 4.34 3.55 1u7lA1 ALA 347 HB3 -1.10 0.01 0.09 -0.04 1.41 0.37 1u7lA1 PHE 348 H -0.11 0.47 -0.06 -0.55 8.34 8.09 1u7lA1 PHE 348 HA -0.29 0.17 0.93 -0.75 4.62 4.68 1u7lA1 PHE 348 HB2 -1.21 0.11 -0.06 -0.04 3.15 1.95 1u7lA1 PHE 348 HB3 -0.85 -0.03 0.05 -0.04 3.06 2.19 1u7lA1 PHE 348 HD2 -0.32 0.06 -0.13 -0.04 7.28 6.85 1u7lA1 PHE 348 HE2 -0.43 -0.03 -0.33 -0.04 7.38 6.55 1u7lA1 PHE 348 HZ -0.63 -0.02 -0.13 -0.04 7.32 6.50 1u7lA1 GLY 349 H 0.17 0.56 0.03 -0.55 8.43 8.64 1u7lA1 GLY 349 HA2 0.37 0.02 0.31 -0.51 4.01 4.19 1u7lA1 GLY 349 HA3 0.20 0.15 0.32 -0.51 4.01 4.17 1u7lA1 PHE 350 H 0.23 0.11 -0.49 -0.55 8.34 7.64 1u7lA1 PHE 350 HA 0.09 0.03 0.31 -0.75 4.62 4.30 1u7lA1 PHE 350 HB2 0.03 -0.04 0.05 -0.04 3.15 3.14 1u7lA1 PHE 350 HB3 0.01 0.02 0.03 -0.04 3.06 3.08 1u7lA1 PHE 350 HD2 -0.01 -0.02 -0.15 -0.04 7.28 7.05 1u7lA1 PHE 350 HE2 -0.04 0.10 0.13 -0.04 7.38 7.53 1u7lA1 PHE 350 HZ 0.02 -0.10 0.10 -0.04 7.32 7.30 1u7lA1 LEU 351 H -0.63 0.54 -0.29 -0.55 8.37 7.44 1u7lA1 LEU 351 HA -0.15 -0.02 0.42 -0.75 4.35 3.85 1u7lA1 LEU 351 HB2 -0.11 0.15 0.13 -0.04 1.64 1.78 1u7lA1 LEU 351 HB3 0.02 -0.01 0.12 -0.04 1.64 1.73 1u7lA1 LEU 351 HG -1.37 -0.05 0.12 -0.04 1.64 0.29 1u7lA1 LEU 351 HD13 -0.44 -0.01 0.09 -0.04 0.93 0.53 1u7lA1 LEU 351 HD23 -0.22 -0.02 0.09 -0.04 0.89 0.70 1u7lA1 GLY 352 H 0.05 0.35 -0.38 -0.55 8.43 7.90 1u7lA1 GLY 352 HA2 -0.05 0.05 0.60 -0.51 4.01 4.10 1u7lA1 GLY 352 HA3 0.05 0.02 0.43 -0.51 4.01 4.00 1u7lA1 GLY 353 H 0.13 0.43 -0.40 -0.55 8.43 8.04 1u7lA1 GLY 353 HA2 0.17 0.01 0.39 -0.51 4.01 4.07 1u7lA1 GLY 353 HA3 0.25 0.08 0.65 -0.51 4.01 4.49 1u7lA1 ASN 354 H 0.14 0.14 0.15 -0.55 8.53 8.42 1u7lA1 ASN 354 HA 0.13 0.10 0.28 -0.75 4.76 4.52 1u7lA1 ASN 354 HB2 0.07 -0.01 0.09 -0.04 2.88 2.98 1u7lA1 ASN 354 HB3 0.06 0.02 0.08 -0.04 2.79 2.91 1u7lA1 ASN 354 HD21 0.05 0.02 0.04 -0.04 7.03 7.10 1u7lA1 ASN 354 HD22 0.05 -0.01 0.04 -0.04 7.74 7.78 1u7lA1 ALA 355 H 0.14 0.06 -0.44 -0.55 8.40 7.62 1u7lA1 ALA 355 HA -0.06 0.08 0.36 -0.75 4.34 3.97 1u7lA1 ALA 355 HB3 -0.21 0.00 0.06 -0.04 1.41 1.22 1u7lA1 PHE 356 H 0.27 0.48 -0.51 -0.55 8.34 8.03 1u7lA1 PHE 356 HA -0.07 0.14 0.71 -0.75 4.62 4.64 1u7lA1 PHE 356 HB2 0.14 0.22 0.01 -0.04 3.15 3.48 1u7lA1 PHE 356 HB3 0.05 -0.05 0.17 -0.04 3.06 3.18 1u7lA1 PHE 356 HD2 -0.22 -0.02 -0.00 -0.04 7.28 6.99 1u7lA1 PHE 356 HE2 -0.06 -0.07 0.00 -0.04 7.38 7.22 1u7lA1 PHE 356 HZ -0.02 -0.06 -0.00 -0.04 7.32 7.19 1u7lA1 MET 357 H 0.05 0.21 -0.35 -0.55 8.47 7.84 1u7lA1 MET 357 HA 0.14 0.17 0.39 -0.75 4.52 4.47 1u7lA1 MET 357 HB2 0.04 -0.01 0.03 -0.04 2.15 2.17 1u7lA1 MET 357 HB3 0.06 -0.03 0.03 -0.04 2.03 2.05 1u7lA1 MET 357 HG2 0.11 0.02 -0.14 -0.04 2.63 2.58 1u7lA1 MET 357 HG3 0.07 0.24 -0.01 -0.04 2.56 2.81 1u7lA1 MET 357 HE3 0.02 -0.01 0.00 -0.04 2.10 2.08 1u7lA1 TYR 382 HA -0.08 -0.06 0.25 -0.75 4.56 3.92 1u7lA1 TYR 382 HB2 -0.01 -0.06 0.08 -0.04 3.06 3.03 1u7lA1 TYR 382 HB3 -0.02 -0.05 0.28 -0.04 2.98 3.15 1u7lA1 TYR 382 HD2 -0.04 -0.07 0.12 -0.04 7.15 7.12 1u7lA1 TYR 382 HE2 -0.11 0.12 0.01 -0.04 6.85 6.82 1u7lA1 GLU 383 H -0.54 0.16 0.18 -0.55 8.60 7.86 1u7lA1 GLU 383 HA -0.44 0.16 0.18 -0.75 4.29 3.44 1u7lA1 GLU 383 HB2 -0.59 0.14 0.20 -0.04 2.09 1.80 1u7lA1 GLU 383 HB3 -0.69 -0.07 0.12 -0.04 1.99 1.31 1u7lA1 GLU 383 HG2 -0.28 -0.01 -0.06 -0.04 2.34 1.94 1u7lA1 GLU 383 HG3 -0.34 0.02 0.06 -0.04 2.34 2.04 1u7lA1 PRO 384 HA -0.46 0.14 0.52 -0.51 4.44 4.13 1u7lA1 PRO 384 HB2 0.08 0.04 0.19 -0.04 2.28 2.55 1u7lA1 PRO 384 HB3 0.12 0.16 0.13 -0.04 2.02 2.39 1u7lA1 PRO 384 HG2 -0.21 -0.04 -0.01 -0.04 2.03 1.73 1u7lA1 PRO 384 HG3 -0.01 0.03 0.06 -0.04 2.03 2.07 1u7lA1 PRO 384 HD2 -0.55 0.05 0.13 -0.04 3.68 3.27 1u7lA1 PRO 384 HD3 -0.22 0.16 -0.00 -0.04 3.65 3.55 1u7lA1 PHE 385 H -0.82 0.18 -0.47 -0.55 8.34 6.67 1u7lA1 PHE 385 HA -0.16 0.14 0.32 -0.75 4.62 4.17 1u7lA1 PHE 385 HB2 0.02 -0.01 0.10 -0.04 3.15 3.21 1u7lA1 PHE 385 HB3 -0.07 0.14 -0.03 -0.04 3.06 3.05 1u7lA1 PHE 385 HD2 -0.07 0.13 -0.59 -0.04 7.28 6.71 1u7lA1 PHE 385 HE2 0.04 -0.04 -0.25 -0.04 7.38 7.08 1u7lA1 PHE 385 HZ 0.10 -0.11 -0.49 -0.04 7.32 6.78 1u7lA1 VAL 386 H 0.20 0.24 0.09 -0.55 8.24 8.23 1u7lA1 VAL 386 HA -0.33 0.06 0.40 -0.75 4.13 3.51 1u7lA1 VAL 386 HB -0.01 0.08 0.21 -0.04 2.12 2.36 1u7lA1 VAL 386 HG13 -0.11 0.01 -0.12 -0.04 0.97 0.71 1u7lA1 VAL 386 HG23 -0.48 -0.00 -0.17 -0.04 0.95 0.25 1u7lA1 MET 387 H -0.58 0.31 0.25 -0.55 8.47 7.90 1u7lA1 MET 387 HA -0.10 0.30 0.89 -0.75 4.52 4.86 1u7lA1 MET 387 HB2 0.10 0.01 -0.27 -0.04 2.15 1.96 1u7lA1 MET 387 HB3 -0.38 0.01 -0.00 -0.04 2.03 1.62 1u7lA1 MET 387 HG2 -0.09 -0.05 -0.31 -0.04 2.63 2.13 1u7lA1 MET 387 HG3 0.03 0.05 -0.10 -0.04 2.56 2.51 1u7lA1 MET 387 HE3 -0.21 0.00 -0.07 -0.04 2.10 1.78 1u7lA1 TYR 388 H -0.04 0.68 0.33 -0.55 8.29 8.72 1u7lA1 TYR 388 HA -0.08 0.18 0.94 -0.75 4.56 4.84 1u7lA1 TYR 388 HB2 -0.16 -0.05 0.07 -0.04 3.06 2.87 1u7lA1 TYR 388 HB3 -0.14 0.04 -0.03 -0.04 2.98 2.80 1u7lA1 TYR 388 HD2 -0.12 0.02 -0.05 -0.04 7.15 6.96 1u7lA1 TYR 388 HE2 -0.10 0.00 -0.12 -0.04 6.85 6.59 1u7lA1 ILE 389 H 0.07 0.21 0.16 -0.55 8.25 8.15 1u7lA1 ILE 389 HA 0.06 0.26 0.99 -0.75 4.18 4.74 1u7lA1 ILE 389 HB 0.04 0.00 0.11 -0.04 1.89 2.01 1u7lA1 ILE 389 HG12 0.03 -0.02 -0.07 -0.04 1.49 1.38 1u7lA1 ILE 389 HG13 0.04 0.03 -0.07 -0.04 1.21 1.17 1u7lA1 ILE 389 HG23 0.07 -0.01 -0.20 -0.04 0.93 0.74 1u7lA1 ILE 389 HD13 -0.00 -0.01 -0.30 -0.04 0.88 0.53 1u7lA1 ILE 390 H 0.10 0.76 0.35 -0.55 8.25 8.90 1u7lA1 ILE 390 HA 0.03 0.16 0.90 -0.75 4.18 4.52 1u7lA1 ILE 390 HB 0.11 -0.04 0.10 -0.04 1.89 2.02 1u7lA1 ILE 390 HG12 -0.57 0.01 -0.14 -0.04 1.49 0.75 1u7lA1 ILE 390 HG13 -0.15 -0.04 -0.59 -0.04 1.21 0.39 1u7lA1 ILE 390 HG23 -0.19 0.01 -0.19 -0.04 0.93 0.52 1u7lA1 ILE 390 HD13 -0.12 0.01 -0.18 -0.04 0.88 0.55 1u7lA1 ASN 391 H 0.18 0.22 0.09 -0.55 8.53 8.48 1u7lA1 ASN 391 HA 0.20 0.06 0.72 -0.75 4.76 4.98 1u7lA1 ASN 391 HB2 0.18 0.02 0.18 -0.04 2.88 3.22 1u7lA1 ASN 391 HB3 0.17 0.04 0.02 -0.04 2.79 2.98 1u7lA1 ASN 391 HD21 0.09 -0.00 -0.14 -0.04 7.03 6.94 1u7lA1 ASN 391 HD22 0.12 -0.00 -0.11 -0.04 7.74 7.71 1u7lA1 LEU 392 H 0.31 0.51 0.23 -0.55 8.37 8.87 1u7lA1 LEU 392 HA 0.34 0.21 0.66 -0.75 4.35 4.81 1u7lA1 LEU 392 HB2 0.47 0.18 0.12 -0.04 1.64 2.36 1u7lA1 LEU 392 HB3 0.34 -0.05 0.03 -0.04 1.64 1.93 1u7lA1 LEU 392 HG 0.33 -0.00 -0.26 -0.04 1.64 1.66 1u7lA1 LEU 392 HD13 0.06 -0.01 -0.09 -0.04 0.93 0.85 1u7lA1 LEU 392 HD23 0.52 0.04 -0.19 -0.04 0.89 1.21