============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 33 rings ring int. center anis. iso. TYR 5 0.840 -23.394 8.611 30.639 -99.200 -91.000 HIS 18 0.900 -33.586 31.287 17.635 -99.200 -91.000 PHE 22 1.000 -48.448 30.579 27.673 -99.200 -91.000 PHE 31 1.000 -31.826 16.272 15.893 -99.200 -91.000 TYR 48 0.840 -4.479 17.466 35.140 -99.200 -91.000 TYR 56 0.840 -17.670 12.488 19.566 -99.200 -91.000 TYR 61 0.840 -14.382 23.009 20.722 -99.200 -91.000 HIS 66 0.900 -20.785 31.923 28.737 -99.200 -91.000 PHE 74 1.000 -21.495 18.582 40.956 -99.200 -91.000 PHE 108 1.000 -23.005 20.120 35.345 -99.200 -91.000 TYR 113 0.840 -30.357 16.211 41.337 -99.200 -91.000 PHE 115 1.000 -19.414 13.372 41.731 -99.200 -91.000 TRP 131 1.040 -34.073 27.204 38.644 -99.200 -91.000 TRP6 131 1.020 -34.030 26.380 40.864 -99.200 -91.000 HIS 137 0.900 -27.343 30.194 25.353 -99.200 -91.000 TRP 155 1.040 -50.560 22.995 19.766 -99.200 -91.000 TRP6 155 1.020 -52.756 22.438 20.463 -99.200 -91.000 PHE 156 1.000 -44.974 26.939 24.211 -99.200 -91.000 HIS 160 0.900 -54.456 26.016 23.902 -99.200 -91.000 TYR 172 0.840 -37.233 6.417 8.621 -99.200 -91.000 HIS 187 0.900 -31.138 32.159 5.859 -99.200 -91.000 TYR 190 0.840 -40.575 36.994 10.397 -99.200 -91.000 HIS 193 0.900 -43.635 32.348 7.093 -99.200 -91.000 HIS 196 0.900 -50.281 34.322 6.094 -99.200 -91.000 HIS 210 0.900 -56.565 12.956 15.469 -99.200 -91.000 HIS 211 0.900 -50.517 8.605 16.054 -99.200 -91.000 PHE 213 1.000 -43.969 11.224 6.569 -99.200 -91.000 PHE 220 1.000 -42.163 19.583 8.009 -99.200 -91.000 HIS 224 0.900 -39.340 26.513 1.398 -99.200 -91.000 HIS 234 0.900 -31.701 34.488 1.855 -99.200 -91.000 HIS 287 0.900 -21.457 19.768 10.427 -99.200 -91.000 TRP 289 1.040 -27.525 15.305 13.394 -99.200 -91.000 TRP6 289 1.020 -27.270 17.577 12.823 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2x7iA1 THR 2 HA -0.29 0.06 0.26 -0.75 4.39 3.66 2x7iA1 THR 2 HB -0.31 0.05 -0.08 -0.04 4.32 3.94 2x7iA1 THR 2 HG23 -0.06 0.01 0.07 -0.04 1.22 1.20 2x7iA1 ARG 3 H -0.33 0.06 0.18 -0.55 8.46 7.82 2x7iA1 ARG 3 HA -0.26 0.20 0.93 -0.75 4.34 4.45 2x7iA1 ARG 3 HB2 -0.12 -0.02 0.13 -0.04 1.90 1.86 2x7iA1 ARG 3 HB3 -0.06 -0.03 -0.00 -0.04 1.80 1.66 2x7iA1 ARG 3 HG2 -0.05 0.04 -0.01 -0.04 1.67 1.61 2x7iA1 ARG 3 HG3 -0.09 0.05 -0.11 -0.04 1.67 1.49 2x7iA1 ARG 3 HD2 -0.02 -0.01 -0.02 -0.04 3.22 3.13 2x7iA1 ARG 3 HD3 -0.03 -0.03 -0.03 -0.04 3.22 3.09 2x7iA1 LYS 4 H -0.24 0.22 0.23 -0.55 8.42 8.07 2x7iA1 LYS 4 HA 0.24 0.30 0.96 -0.75 4.32 5.07 2x7iA1 LYS 4 HB2 0.03 0.03 -0.15 -0.04 1.87 1.75 2x7iA1 LYS 4 HB3 0.01 -0.05 0.04 -0.04 1.79 1.75 2x7iA1 LYS 4 HG2 0.07 -0.06 -0.15 -0.04 1.46 1.28 2x7iA1 LYS 4 HG3 0.13 0.09 0.13 -0.04 1.46 1.77 2x7iA1 LYS 4 HD2 0.06 -0.04 -0.04 -0.04 1.69 1.63 2x7iA1 LYS 4 HD3 0.05 0.04 0.01 -0.04 1.68 1.74 2x7iA1 LYS 4 HE2 0.01 -0.02 -0.03 -0.04 2.99 2.91 2x7iA1 LYS 4 HE3 0.01 -0.00 -0.04 -0.04 2.99 2.92 2x7iA1 GLY 5 H 0.24 0.51 0.33 -0.55 8.43 8.96 2x7iA1 GLY 5 HA2 0.13 0.10 0.73 -0.51 4.01 4.46 2x7iA1 GLY 5 HA3 0.20 0.12 0.26 -0.51 4.01 4.08 2x7iA1 TYR 6 H 0.14 0.24 0.22 -0.55 8.29 8.35 2x7iA1 TYR 6 HA -0.01 0.31 1.17 -0.75 4.56 5.28 2x7iA1 TYR 6 HB2 0.01 -0.02 -0.07 -0.04 3.06 2.94 2x7iA1 TYR 6 HB3 0.00 -0.02 0.09 -0.04 2.98 3.01 2x7iA1 TYR 6 HD2 0.00 -0.01 -0.07 -0.04 7.15 7.03 2x7iA1 TYR 6 HE2 -0.00 -0.05 -0.13 -0.04 6.85 6.63 2x7iA1 GLY 7 H -0.64 0.68 0.44 -0.55 8.43 8.36 2x7iA1 GLY 7 HA2 -0.28 0.12 0.73 -0.51 4.01 4.07 2x7iA1 GLY 7 HA3 -0.25 0.05 0.44 -0.51 4.01 3.74 2x7iA1 GLU 8 H -0.19 0.25 0.26 -0.55 8.60 8.38 2x7iA1 GLU 8 HA -0.18 0.31 1.15 -0.75 4.29 4.82 2x7iA1 GLU 8 HB2 -0.07 -0.04 0.03 -0.04 2.09 1.98 2x7iA1 GLU 8 HB3 -0.05 0.02 -0.09 -0.04 1.99 1.82 2x7iA1 GLU 8 HG2 -0.02 0.02 -0.00 -0.04 2.34 2.30 2x7iA1 GLU 8 HG3 -0.11 0.01 -0.06 -0.04 2.34 2.13 2x7iA1 SER 9 H -0.07 0.51 0.37 -0.55 8.46 8.73 2x7iA1 SER 9 HA -0.06 0.11 0.69 -0.75 4.49 4.48 2x7iA1 SER 9 HB2 -0.05 -0.04 -0.18 -0.04 3.95 3.64 2x7iA1 SER 9 HB3 -0.05 -0.07 0.05 -0.04 3.93 3.83 2x7iA1 THR 10 H -0.05 0.13 0.16 -0.55 8.28 7.98 2x7iA1 THR 10 HA -0.10 0.43 0.92 -0.75 4.39 4.89 2x7iA1 THR 10 HB -0.08 0.08 -0.03 -0.04 4.32 4.24 2x7iA1 THR 10 HG23 -0.05 0.00 0.02 -0.04 1.22 1.15 2x7iA1 GLY 11 H -0.10 0.37 0.18 -0.55 8.43 8.34 2x7iA1 GLY 11 HA2 -0.01 0.10 0.75 -0.51 4.01 4.34 2x7iA1 GLY 11 HA3 0.07 0.08 0.42 -0.51 4.01 4.07 2x7iA1 LYS 12 H 0.02 0.53 0.04 -0.55 8.42 8.45 2x7iA1 LYS 12 HA 0.05 0.09 0.47 -0.75 4.32 4.18 2x7iA1 LYS 12 HB2 -0.01 0.11 -0.09 -0.04 1.87 1.84 2x7iA1 LYS 12 HB3 -0.01 -0.01 -0.34 -0.04 1.79 1.39 2x7iA1 LYS 12 HG2 -0.05 0.04 -0.50 -0.04 1.46 0.91 2x7iA1 LYS 12 HG3 -0.05 -0.05 -0.22 -0.04 1.46 1.11 2x7iA1 LYS 12 HD2 -0.04 -0.12 -0.15 -0.04 1.69 1.33 2x7iA1 LYS 12 HD3 -0.05 -0.00 -0.33 -0.04 1.68 1.27 2x7iA1 LYS 12 HE2 -0.07 0.09 -0.27 -0.04 2.99 2.70 2x7iA1 LYS 12 HE3 -0.07 -0.03 -0.21 -0.04 2.99 2.63 2x7iA1 ILE 13 H -0.03 0.69 0.16 -0.55 8.25 8.52 2x7iA1 ILE 13 HA -0.15 0.21 0.85 -0.75 4.18 4.34 2x7iA1 ILE 13 HB -0.08 0.02 -0.07 -0.04 1.89 1.71 2x7iA1 ILE 13 HG12 -0.55 0.12 -0.40 -0.04 1.49 0.62 2x7iA1 ILE 13 HG13 -0.37 -0.02 -0.27 -0.04 1.21 0.52 2x7iA1 ILE 13 HG23 -0.12 -0.00 -0.34 -0.04 0.93 0.43 2x7iA1 ILE 13 HD13 -0.71 0.00 -0.15 -0.04 0.88 -0.02 2x7iA1 ILE 14 H -0.07 0.20 0.04 -0.55 8.25 7.86 2x7iA1 ILE 14 HA -0.05 0.19 0.77 -0.75 4.18 4.33 2x7iA1 ILE 14 HB -0.03 -0.10 0.09 -0.04 1.89 1.81 2x7iA1 ILE 14 HG12 -0.06 -0.01 -0.05 -0.04 1.49 1.34 2x7iA1 ILE 14 HG13 -0.06 0.02 -0.05 -0.04 1.21 1.07 2x7iA1 ILE 14 HG23 -0.03 0.01 -0.39 -0.04 0.93 0.47 2x7iA1 ILE 14 HD13 -0.10 0.00 -0.18 -0.04 0.88 0.56 2x7iA1 LEU 15 H 0.00 0.56 0.18 -0.55 8.37 8.56 2x7iA1 LEU 15 HA 0.01 0.02 0.35 -0.75 4.35 3.97 2x7iA1 LEU 15 HB2 0.07 0.06 0.12 -0.04 1.64 1.85 2x7iA1 LEU 15 HB3 0.21 -0.02 -0.09 -0.04 1.64 1.70 2x7iA1 LEU 15 HG 0.06 0.04 -0.08 -0.04 1.64 1.62 2x7iA1 LEU 15 HD13 0.12 0.00 -0.11 -0.04 0.93 0.90 2x7iA1 LEU 15 HD23 0.21 -0.01 -0.13 -0.04 0.89 0.91 2x7iA1 ILE 16 H 0.00 0.29 0.07 -0.55 8.25 8.06 2x7iA1 ILE 16 HA -0.06 0.15 0.70 -0.75 4.18 4.21 2x7iA1 ILE 16 HB 0.03 -0.05 -0.02 -0.04 1.89 1.81 2x7iA1 ILE 16 HG12 -0.02 0.06 -0.15 -0.04 1.49 1.34 2x7iA1 ILE 16 HG13 0.04 -0.11 -0.75 -0.04 1.21 0.35 2x7iA1 ILE 16 HG23 -0.01 0.01 -0.10 -0.04 0.93 0.79 2x7iA1 ILE 16 HD13 0.09 0.01 -0.14 -0.04 0.88 0.80 2x7iA1 GLY 17 H -0.01 0.10 0.10 -0.55 8.43 8.06 2x7iA1 GLY 17 HA2 -0.01 0.12 0.35 -0.51 4.01 3.95 2x7iA1 GLY 17 HA3 -0.00 0.20 0.92 -0.51 4.01 4.62 2x7iA1 GLU 18 H 0.01 0.27 0.11 -0.55 8.60 8.44 2x7iA1 GLU 18 HA 0.09 -0.03 0.21 -0.75 4.29 3.81 2x7iA1 GLU 18 HB2 0.13 0.06 0.04 -0.04 2.09 2.28 2x7iA1 GLU 18 HB3 0.07 0.00 0.03 -0.04 1.99 2.05 2x7iA1 GLU 18 HG2 0.03 -0.07 -0.03 -0.04 2.34 2.23 2x7iA1 GLU 18 HG3 0.05 0.21 -0.29 -0.04 2.34 2.27 2x7iA1 HIS 19 H 0.19 0.23 0.11 -0.55 8.41 8.39 2x7iA1 HIS 19 HA 0.00 -0.02 0.55 -0.75 4.63 4.41 2x7iA1 HIS 19 HB2 0.02 -0.05 0.13 -0.04 3.26 3.32 2x7iA1 HIS 19 HB3 0.03 0.09 0.10 -0.04 3.20 3.39 2x7iA1 HIS 19 HD2 -0.01 -0.08 -0.03 -0.04 6.97 6.81 2x7iA1 HIS 19 HE1 0.03 0.07 -0.07 -0.04 7.75 7.73 2x7iA1 ALA 20 H -0.43 0.04 0.12 -0.55 8.40 7.59 2x7iA1 ALA 20 HA -0.23 -0.06 0.29 -0.75 4.34 3.58 2x7iA1 ALA 20 HB3 -0.30 0.05 -0.05 -0.04 1.41 1.06 2x7iA1 VAL 21 H -0.08 -0.00 -0.26 -0.55 8.24 7.35 2x7iA1 VAL 21 HA 0.02 0.09 0.12 -0.75 4.13 3.61 2x7iA1 VAL 21 HB -0.02 0.15 -0.09 -0.04 2.12 2.12 2x7iA1 VAL 21 HG13 -0.16 -0.06 -0.18 -0.04 0.97 0.53 2x7iA1 VAL 21 HG23 0.10 0.03 -0.22 -0.04 0.95 0.82 2x7iA1 THR 22 H 0.10 0.20 0.13 -0.55 8.28 8.16 2x7iA1 THR 22 HA 0.21 0.06 0.83 -0.75 4.39 4.73 2x7iA1 THR 22 HB 0.07 0.09 -0.03 -0.04 4.32 4.41 2x7iA1 THR 22 HG23 0.03 0.07 -0.15 -0.04 1.22 1.13 2x7iA1 PHE 23 H 0.24 0.08 0.09 -0.55 8.34 8.20 2x7iA1 PHE 23 HA -0.74 0.03 0.38 -0.75 4.62 3.53 2x7iA1 PHE 23 HB2 -0.37 -0.04 0.05 -0.04 3.15 2.76 2x7iA1 PHE 23 HB3 -0.15 0.01 0.07 -0.04 3.06 2.94 2x7iA1 PHE 23 HD2 -0.54 -0.03 -0.15 -0.04 7.28 6.52 2x7iA1 PHE 23 HE2 -0.23 -0.05 -0.30 -0.04 7.38 6.76 2x7iA1 PHE 23 HZ -0.15 0.24 -0.28 -0.04 7.32 7.09 2x7iA1 GLY 24 H -1.11 0.12 0.06 -0.55 8.43 6.95 2x7iA1 GLY 24 HA2 -0.80 0.23 0.39 -0.51 4.01 3.31 2x7iA1 GLY 24 HA3 -0.45 0.14 0.78 -0.51 4.01 3.96 2x7iA1 GLU 25 H -0.10 0.43 -0.09 -0.55 8.60 8.29 2x7iA1 GLU 25 HA -0.07 0.16 0.79 -0.75 4.29 4.42 2x7iA1 GLU 25 HB2 0.06 -0.02 0.06 -0.04 2.09 2.14 2x7iA1 GLU 25 HB3 0.00 -0.01 0.03 -0.04 1.99 1.97 2x7iA1 GLU 25 HG2 -0.03 0.03 -0.09 -0.04 2.34 2.20 2x7iA1 GLU 25 HG3 -0.04 0.03 -0.26 -0.04 2.34 2.03 2x7iA1 PRO 26 HA 0.06 0.23 0.35 -0.51 4.44 4.58 2x7iA1 PRO 26 HB2 0.03 -0.04 -0.01 -0.04 2.28 2.22 2x7iA1 PRO 26 HB3 0.06 0.10 0.16 -0.04 2.02 2.30 2x7iA1 PRO 26 HG2 -0.02 0.02 0.15 -0.04 2.03 2.14 2x7iA1 PRO 26 HG3 -0.03 -0.02 0.13 -0.04 2.03 2.07 2x7iA1 PRO 26 HD2 -0.03 0.06 0.21 -0.04 3.68 3.88 2x7iA1 PRO 26 HD3 -0.05 0.19 0.28 -0.04 3.65 4.02 2x7iA1 ALA 27 H 0.15 0.51 0.38 -0.55 8.40 8.89 2x7iA1 ALA 27 HA 0.03 0.18 0.62 -0.75 4.34 4.42 2x7iA1 ALA 27 HB3 -0.12 -0.00 -0.07 -0.04 1.41 1.18 2x7iA1 ILE 28 H 0.02 0.62 0.32 -0.55 8.25 8.66 2x7iA1 ILE 28 HA 0.10 0.32 0.89 -0.75 4.18 4.74 2x7iA1 ILE 28 HB 0.05 -0.13 0.19 -0.04 1.89 1.95 2x7iA1 ILE 28 HG12 0.23 0.16 0.07 -0.04 1.49 1.92 2x7iA1 ILE 28 HG13 0.08 -0.06 -0.12 -0.04 1.21 1.07 2x7iA1 ILE 28 HG23 0.03 0.01 -0.18 -0.04 0.93 0.75 2x7iA1 ILE 28 HD13 -0.14 0.01 -0.16 -0.04 0.88 0.55 2x7iA1 ALA 29 H -0.03 0.62 0.27 -0.55 8.40 8.72 2x7iA1 ALA 29 HA -0.03 0.25 1.08 -0.75 4.34 4.88 2x7iA1 ALA 29 HB3 -0.09 -0.02 -0.04 -0.04 1.41 1.22 2x7iA1 VAL 30 H -0.01 0.55 0.33 -0.55 8.24 8.56 2x7iA1 VAL 30 HA 0.02 0.20 0.68 -0.75 4.13 4.26 2x7iA1 VAL 30 HB 0.03 0.11 0.03 -0.04 2.12 2.25 2x7iA1 VAL 30 HG13 0.03 -0.02 -0.22 -0.04 0.97 0.71 2x7iA1 VAL 30 HG23 0.04 0.01 -0.14 -0.04 0.95 0.81 2x7iA1 PRO 31 HA 0.03 0.13 0.43 -0.51 4.44 4.52 2x7iA1 PRO 31 HB2 0.01 -0.05 -0.06 -0.04 2.28 2.14 2x7iA1 PRO 31 HB3 0.00 0.10 0.01 -0.04 2.02 2.10 2x7iA1 PRO 31 HG2 0.01 0.18 -0.17 -0.04 2.03 2.01 2x7iA1 PRO 31 HG3 0.00 0.18 -0.20 -0.04 2.03 1.97 2x7iA1 PRO 31 HD2 0.02 0.07 0.04 -0.04 3.68 3.76 2x7iA1 PRO 31 HD3 0.01 0.18 -0.26 -0.04 3.65 3.55 2x7iA1 PHE 32 H 0.10 0.63 -0.13 -0.55 8.34 8.39 2x7iA1 PHE 32 HA -0.07 0.14 0.72 -0.75 4.62 4.66 2x7iA1 PHE 32 HB2 -0.11 -0.01 -0.33 -0.04 3.15 2.66 2x7iA1 PHE 32 HB3 -0.14 -0.09 -0.23 -0.04 3.06 2.56 2x7iA1 PHE 32 HD2 -0.21 0.05 -0.03 -0.04 7.28 7.05 2x7iA1 PHE 32 HE2 -0.63 0.04 -0.15 -0.04 7.38 6.60 2x7iA1 PHE 32 HZ -1.21 0.07 -0.16 -0.04 7.32 5.98 2x7iA1 ASN 33 H -0.01 0.28 -0.09 -0.55 8.53 8.17 2x7iA1 ASN 33 HA -0.13 0.13 0.27 -0.75 4.76 4.28 2x7iA1 ASN 33 HB2 -0.05 -0.03 0.04 -0.04 2.88 2.80 2x7iA1 ASN 33 HB3 -0.06 0.04 0.05 -0.04 2.79 2.78 2x7iA1 ASN 33 HD21 -0.01 0.07 -0.01 -0.04 7.03 7.03 2x7iA1 ASN 33 HD22 -0.01 0.02 0.02 -0.04 7.74 7.72 2x7iA1 ALA 34 H -0.51 -0.02 -0.32 -0.55 8.40 7.00 2x7iA1 ALA 34 HA -0.16 0.14 0.56 -0.75 4.34 4.12 2x7iA1 ALA 34 HB3 -0.24 0.01 -0.02 -0.04 1.41 1.12 2x7iA1 GLY 35 H -1.18 0.23 -0.26 -0.55 8.43 6.66 2x7iA1 GLY 35 HA2 -0.32 0.11 0.62 -0.51 4.01 3.90 2x7iA1 GLY 35 HA3 -0.53 -0.07 0.24 -0.51 4.01 3.14 2x7iA1 LYS 36 H -0.09 0.13 0.16 -0.55 8.42 8.08 2x7iA1 LYS 36 HA -0.09 0.39 0.99 -0.75 4.32 4.86 2x7iA1 LYS 36 HB2 -0.07 -0.05 0.04 -0.04 1.87 1.75 2x7iA1 LYS 36 HB3 -0.05 -0.00 -0.09 -0.04 1.79 1.60 2x7iA1 LYS 36 HG2 -0.11 0.05 -0.60 -0.04 1.46 0.76 2x7iA1 LYS 36 HG3 -0.06 -0.03 -0.12 -0.04 1.46 1.21 2x7iA1 LYS 36 HD2 -0.04 -0.06 -0.09 -0.04 1.69 1.45 2x7iA1 LYS 36 HD3 -0.07 0.08 -0.06 -0.04 1.68 1.59 2x7iA1 LYS 36 HE2 -0.07 -0.10 -0.08 -0.04 2.99 2.70 2x7iA1 LYS 36 HE3 -0.12 0.15 -0.07 -0.04 2.99 2.91 2x7iA1 ILE 37 H -0.05 0.71 0.30 -0.55 8.25 8.66 2x7iA1 ILE 37 HA -0.01 0.34 1.07 -0.75 4.18 4.83 2x7iA1 ILE 37 HB -0.03 0.01 -0.03 -0.04 1.89 1.80 2x7iA1 ILE 37 HG12 -0.01 -0.01 -0.07 -0.04 1.49 1.37 2x7iA1 ILE 37 HG13 -0.03 -0.01 -0.24 -0.04 1.21 0.89 2x7iA1 ILE 37 HG23 -0.00 -0.00 -0.20 -0.04 0.93 0.68 2x7iA1 ILE 37 HD13 -0.00 -0.03 -0.08 -0.04 0.88 0.73 2x7iA1 LYS 38 H 0.00 0.55 0.34 -0.55 8.42 8.75 2x7iA1 LYS 38 HA -0.14 0.29 1.14 -0.75 4.32 4.86 2x7iA1 LYS 38 HB2 0.08 -0.09 0.13 -0.04 1.87 1.95 2x7iA1 LYS 38 HB3 0.15 0.06 0.01 -0.04 1.79 1.97 2x7iA1 LYS 38 HG2 0.08 0.04 -0.08 -0.04 1.46 1.46 2x7iA1 LYS 38 HG3 0.00 -0.06 -0.25 -0.04 1.46 1.10 2x7iA1 LYS 38 HD2 0.03 -0.03 -0.06 -0.04 1.69 1.59 2x7iA1 LYS 38 HD3 0.19 0.02 -0.06 -0.04 1.68 1.79 2x7iA1 LYS 38 HE2 0.01 -0.00 -0.06 -0.04 2.99 2.90 2x7iA1 LYS 38 HE3 0.08 0.01 -0.08 -0.04 2.99 2.96 2x7iA1 VAL 39 H -0.26 0.73 0.37 -0.55 8.24 8.53 2x7iA1 VAL 39 HA 0.02 0.36 1.19 -0.75 4.13 4.94 2x7iA1 VAL 39 HB -0.11 0.03 -0.10 -0.04 2.12 1.90 2x7iA1 VAL 39 HG13 -0.01 -0.00 -0.18 -0.04 0.97 0.74 2x7iA1 VAL 39 HG23 0.06 -0.03 -0.21 -0.04 0.95 0.73 2x7iA1 LEU 40 H 0.06 0.68 0.40 -0.55 8.37 8.96 2x7iA1 LEU 40 HA 0.12 0.27 1.06 -0.75 4.35 5.05 2x7iA1 LEU 40 HB2 0.24 -0.03 -0.01 -0.04 1.64 1.80 2x7iA1 LEU 40 HB3 0.11 -0.07 0.15 -0.04 1.64 1.79 2x7iA1 LEU 40 HG 0.09 0.04 -0.30 -0.04 1.64 1.43 2x7iA1 LEU 40 HD13 0.14 0.04 -0.03 -0.04 0.93 1.04 2x7iA1 LEU 40 HD23 0.07 -0.02 -0.07 -0.04 0.89 0.83 2x7iA1 ILE 41 H 0.05 0.71 0.34 -0.55 8.25 8.80 2x7iA1 ILE 41 HA -0.04 0.18 1.01 -0.75 4.18 4.58 2x7iA1 ILE 41 HB -0.18 0.00 0.09 -0.04 1.89 1.77 2x7iA1 ILE 41 HG12 -0.25 -0.01 -0.23 -0.04 1.49 0.96 2x7iA1 ILE 41 HG13 -0.27 -0.02 -0.28 -0.04 1.21 0.60 2x7iA1 ILE 41 HG23 -0.56 0.01 -0.19 -0.04 0.93 0.15 2x7iA1 ILE 41 HD13 -0.99 0.01 -0.23 -0.04 0.88 -0.37 2x7iA1 GLU 42 H 0.07 0.61 0.27 -0.55 8.60 9.00 2x7iA1 GLU 42 HA 0.22 0.22 1.15 -0.75 4.29 5.13 2x7iA1 GLU 42 HB2 0.08 -0.07 0.18 -0.04 2.09 2.24 2x7iA1 GLU 42 HB3 0.08 0.12 -0.02 -0.04 1.99 2.13 2x7iA1 GLU 42 HG2 0.09 0.03 -0.05 -0.04 2.34 2.36 2x7iA1 GLU 42 HG3 0.09 -0.08 -0.26 -0.04 2.34 2.04 2x7iA1 ALA 43 H 0.35 0.74 0.35 -0.55 8.40 9.29 2x7iA1 ALA 43 HA 0.19 0.13 0.76 -0.75 4.34 4.67 2x7iA1 ALA 43 HB3 0.16 0.00 0.21 -0.04 1.41 1.75 2x7iA1 LEU 44 H 0.07 0.77 0.29 -0.55 8.37 8.95 2x7iA1 LEU 44 HA 0.02 0.08 0.73 -0.75 4.35 4.43 2x7iA1 LEU 44 HB2 -0.00 0.13 -0.07 -0.04 1.64 1.65 2x7iA1 LEU 44 HB3 -0.03 -0.18 0.10 -0.04 1.64 1.49 2x7iA1 LEU 44 HG -0.03 -0.09 -0.03 -0.04 1.64 1.45 2x7iA1 LEU 44 HD13 0.03 0.06 -0.31 -0.04 0.93 0.67 2x7iA1 LEU 44 HD23 -0.05 -0.01 -0.21 -0.04 0.89 0.58 2x7iA1 GLU 45 H -0.01 0.03 0.06 -0.55 8.60 8.13 2x7iA1 GLU 45 HA 0.00 0.26 0.68 -0.75 4.29 4.48 2x7iA1 GLU 45 HB2 -0.00 -0.07 0.13 -0.04 2.09 2.10 2x7iA1 GLU 45 HB3 -0.00 0.04 -0.02 -0.04 1.99 1.96 2x7iA1 GLU 45 HG2 -0.02 -0.03 -0.28 -0.04 2.34 1.98 2x7iA1 GLU 45 HG3 -0.01 -0.00 -0.03 -0.04 2.34 2.26 2x7iA1 SER 46 H -0.00 0.09 0.10 -0.55 8.46 8.10 2x7iA1 SER 46 HA 0.00 0.04 0.38 -0.75 4.49 4.16 2x7iA1 SER 46 HB2 -0.01 -0.05 -0.02 -0.04 3.95 3.83 2x7iA1 SER 46 HB3 -0.00 0.05 0.11 -0.04 3.93 4.05 2x7iA1 GLY 47 H -0.01 0.06 -0.06 -0.55 8.43 7.87 2x7iA1 GLY 47 HA2 0.00 0.26 0.93 -0.51 4.01 4.69 2x7iA1 GLY 47 HA3 0.00 -0.06 0.32 -0.51 4.01 3.76 2x7iA1 ASN 48 H -0.04 0.38 0.10 -0.55 8.53 8.42 2x7iA1 ASN 48 HA -0.10 0.10 0.77 -0.75 4.76 4.78 2x7iA1 ASN 48 HB2 -0.16 0.08 -0.02 -0.04 2.88 2.74 2x7iA1 ASN 48 HB3 -0.39 -0.02 0.11 -0.04 2.79 2.45 2x7iA1 ASN 48 HD21 -0.05 -0.07 -0.17 -0.04 7.03 6.70 2x7iA1 ASN 48 HD22 -0.07 0.23 -0.08 -0.04 7.74 7.79 2x7iA1 TYR 49 H -0.29 0.06 0.09 -0.55 8.29 7.60 2x7iA1 TYR 49 HA 0.02 0.08 0.60 -0.75 4.56 4.50 2x7iA1 TYR 49 HB2 0.01 0.12 0.09 -0.04 3.06 3.25 2x7iA1 TYR 49 HB3 0.01 -0.03 0.11 -0.04 2.98 3.03 2x7iA1 TYR 49 HD2 0.02 0.07 -0.28 -0.04 7.15 6.92 2x7iA1 TYR 49 HE2 0.02 -0.01 -0.06 -0.04 6.85 6.75 2x7iA1 SER 50 H 0.16 0.09 0.20 -0.55 8.46 8.35 2x7iA1 SER 50 HA 0.09 0.23 0.81 -0.75 4.49 4.86 2x7iA1 SER 50 HB2 0.08 -0.06 0.14 -0.04 3.95 4.07 2x7iA1 SER 50 HB3 0.08 0.08 0.12 -0.04 3.93 4.18 2x7iA1 SER 51 H 0.11 0.62 0.43 -0.55 8.46 9.08 2x7iA1 SER 51 HA 0.10 0.12 0.81 -0.75 4.49 4.77 2x7iA1 SER 51 HB2 0.12 -0.00 -0.02 -0.04 3.95 4.00 2x7iA1 SER 51 HB3 0.32 0.05 -0.20 -0.04 3.93 4.06 2x7iA1 ILE 52 H 0.04 0.23 0.15 -0.55 8.25 8.13 2x7iA1 ILE 52 HA 0.05 0.27 0.81 -0.75 4.18 4.56 2x7iA1 ILE 52 HB 0.04 0.03 0.01 -0.04 1.89 1.93 2x7iA1 ILE 52 HG12 0.02 -0.03 -0.27 -0.04 1.49 1.17 2x7iA1 ILE 52 HG13 0.04 0.07 -0.07 -0.04 1.21 1.22 2x7iA1 ILE 52 HG23 0.01 -0.02 0.06 -0.04 0.93 0.94 2x7iA1 ILE 52 HD13 0.00 -0.03 -0.17 -0.04 0.88 0.65 2x7iA1 LYS 53 H 0.06 0.88 0.34 -0.55 8.42 9.14 2x7iA1 LYS 53 HA 0.03 0.14 0.97 -0.75 4.32 4.70 2x7iA1 LYS 53 HB2 0.06 -0.01 -0.05 -0.04 1.87 1.84 2x7iA1 LYS 53 HB3 0.06 -0.02 0.16 -0.04 1.79 1.95 2x7iA1 LYS 53 HG2 0.06 0.00 -0.25 -0.04 1.46 1.23 2x7iA1 LYS 53 HG3 0.04 0.02 0.01 -0.04 1.46 1.49 2x7iA1 LYS 53 HD2 0.06 0.01 -0.06 -0.04 1.69 1.66 2x7iA1 LYS 53 HD3 0.06 -0.03 -0.08 -0.04 1.68 1.60 2x7iA1 LYS 53 HE2 0.04 -0.00 -0.07 -0.04 2.99 2.91 2x7iA1 LYS 53 HE3 0.04 0.01 -0.03 -0.04 2.99 2.97 2x7iA1 SER 54 H 0.04 0.22 0.15 -0.55 8.46 8.32 2x7iA1 SER 54 HA 0.10 0.22 1.07 -0.75 4.49 5.12 2x7iA1 SER 54 HB2 0.03 -0.01 0.15 -0.04 3.95 4.08 2x7iA1 SER 54 HB3 0.20 0.01 -0.05 -0.04 3.93 4.06 2x7iA1 ASP 55 H 0.13 0.80 0.38 -0.55 8.40 9.16 2x7iA1 ASP 55 HA 0.06 0.13 0.83 -0.75 4.63 4.90 2x7iA1 ASP 55 HB2 0.21 -0.05 0.23 -0.04 2.71 3.06 2x7iA1 ASP 55 HB3 -0.08 0.02 0.00 -0.04 2.70 2.61 2x7iA1 VAL 56 H -0.05 0.24 0.17 -0.55 8.24 8.05 2x7iA1 VAL 56 HA 0.07 0.15 1.07 -0.75 4.13 4.67 2x7iA1 VAL 56 HB -0.18 0.12 -0.11 -0.04 2.12 1.92 2x7iA1 VAL 56 HG13 -0.10 -0.04 -0.23 -0.04 0.97 0.57 2x7iA1 VAL 56 HG23 -0.54 0.01 0.03 -0.04 0.95 0.41 2x7iA1 TYR 57 H 0.24 0.46 0.27 -0.55 8.29 8.71 2x7iA1 TYR 57 HA -0.01 0.08 0.64 -0.75 4.56 4.51 2x7iA1 TYR 57 HB2 0.03 0.09 0.12 -0.04 3.06 3.26 2x7iA1 TYR 57 HB3 0.01 -0.04 0.05 -0.04 2.98 2.96 2x7iA1 TYR 57 HD2 0.02 0.04 -0.05 -0.04 7.15 7.12 2x7iA1 TYR 57 HE2 0.03 -0.02 -0.04 -0.04 6.85 6.78 2x7iA1 ASP 58 H 0.06 0.05 0.18 -0.55 8.40 8.14 2x7iA1 ASP 58 HA 0.03 0.02 0.35 -0.75 4.63 4.28 2x7iA1 ASP 58 HB2 0.04 -0.03 -0.09 -0.04 2.71 2.59 2x7iA1 ASP 58 HB3 -0.01 0.14 0.28 -0.04 2.70 3.07 2x7iA1 GLY 59 H 0.11 0.15 0.07 -0.55 8.43 8.21 2x7iA1 GLY 59 HA2 -0.01 0.17 0.63 -0.51 4.01 4.29 2x7iA1 GLY 59 HA3 0.05 -0.00 0.37 -0.51 4.01 3.92 2x7iA1 MET 60 H -0.06 0.34 -0.73 -0.55 8.47 7.47 2x7iA1 MET 60 HA -0.03 0.05 0.65 -0.75 4.52 4.43 2x7iA1 MET 60 HB2 -0.11 0.12 -0.12 -0.04 2.15 2.00 2x7iA1 MET 60 HB3 -0.11 0.01 -0.04 -0.04 2.03 1.84 2x7iA1 MET 60 HG2 -0.81 -0.06 -0.10 -0.04 2.63 1.63 2x7iA1 MET 60 HG3 -0.46 -0.07 -0.15 -0.04 2.56 1.84 2x7iA1 MET 60 HE3 -0.22 -0.02 -0.03 -0.04 2.10 1.79 2x7iA1 LEU 61 H -0.02 0.05 0.13 -0.55 8.37 7.98 2x7iA1 LEU 61 HA -0.10 0.09 0.57 -0.75 4.35 4.15 2x7iA1 LEU 61 HB2 0.02 -0.04 0.08 -0.04 1.64 1.66 2x7iA1 LEU 61 HB3 0.04 0.04 0.16 -0.04 1.64 1.83 2x7iA1 LEU 61 HG 0.03 -0.04 0.08 -0.04 1.64 1.66 2x7iA1 LEU 61 HD13 0.03 -0.03 0.07 -0.04 0.93 0.97 2x7iA1 LEU 61 HD23 0.02 0.01 -0.00 -0.04 0.89 0.88 2x7iA1 TYR 62 H 0.05 0.10 0.15 -0.55 8.29 8.05 2x7iA1 TYR 62 HA 0.02 0.11 0.58 -0.75 4.56 4.52 2x7iA1 TYR 62 HB2 0.02 -0.02 0.06 -0.04 3.06 3.07 2x7iA1 TYR 62 HB3 0.02 0.00 -0.03 -0.04 2.98 2.93 2x7iA1 TYR 62 HD2 0.02 -0.04 0.01 -0.04 7.15 7.10 2x7iA1 TYR 62 HE2 0.01 0.09 -0.00 -0.04 6.85 6.91 2x7iA1 ASP 63 H 0.13 0.18 0.04 -0.55 8.40 8.20 2x7iA1 ASP 63 HA 0.05 0.11 0.67 -0.75 4.63 4.71 2x7iA1 ASP 63 HB2 0.02 0.06 0.04 -0.04 2.71 2.79 2x7iA1 ASP 63 HB3 0.02 0.05 0.18 -0.04 2.70 2.90 2x7iA1 ALA 64 H 0.08 0.35 -0.01 -0.55 8.40 8.27 2x7iA1 ALA 64 HA 0.08 0.05 0.21 -0.75 4.34 3.92 2x7iA1 ALA 64 HB3 0.08 0.02 0.04 -0.04 1.41 1.50 2x7iA1 PRO 65 HA -0.01 0.13 0.49 -0.51 4.44 4.54 2x7iA1 PRO 65 HB2 0.16 -0.06 -0.07 -0.04 2.28 2.27 2x7iA1 PRO 65 HB3 0.07 0.08 0.11 -0.04 2.02 2.23 2x7iA1 PRO 65 HG2 0.08 -0.02 0.01 -0.04 2.03 2.05 2x7iA1 PRO 65 HG3 0.06 0.08 0.02 -0.04 2.03 2.15 2x7iA1 PRO 65 HD2 0.04 -0.04 -0.08 -0.04 3.68 3.57 2x7iA1 PRO 65 HD3 0.06 0.10 0.08 -0.04 3.65 3.85 2x7iA1 ASP 66 H -0.05 0.45 -0.52 -0.55 8.40 7.73 2x7iA1 ASP 66 HA -0.13 0.20 0.69 -0.75 4.63 4.63 2x7iA1 ASP 66 HB2 -0.14 -0.14 -0.05 -0.04 2.71 2.34 2x7iA1 ASP 66 HB3 -0.06 0.04 0.13 -0.04 2.70 2.78 2x7iA1 HIS 67 H -0.17 0.81 0.18 -0.55 8.41 8.69 2x7iA1 HIS 67 HA -0.00 0.07 0.35 -0.75 4.63 4.29 2x7iA1 HIS 67 HB2 0.00 0.08 0.34 -0.04 3.26 3.64 2x7iA1 HIS 67 HB3 -0.01 -0.14 0.10 -0.04 3.20 3.11 2x7iA1 HIS 67 HD2 0.02 0.05 -0.14 -0.04 6.97 6.86 2x7iA1 HIS 67 HE1 0.01 -0.05 0.01 -0.04 7.75 7.68 2x7iA1 LEU 68 H 0.02 0.39 0.27 -0.55 8.37 8.51 2x7iA1 LEU 68 HA -0.12 0.06 0.29 -0.75 4.35 3.82 2x7iA1 LEU 68 HB2 -0.03 0.02 0.01 -0.04 1.64 1.60 2x7iA1 LEU 68 HB3 -0.10 0.01 0.00 -0.04 1.64 1.51 2x7iA1 LEU 68 HG -0.00 0.18 0.08 -0.04 1.64 1.86 2x7iA1 LEU 68 HD13 0.01 -0.00 -0.06 -0.04 0.93 0.84 2x7iA1 LEU 68 HD23 -0.06 -0.04 -0.25 -0.04 0.89 0.50 2x7iA1 LYS 69 H 0.00 0.14 -0.13 -0.55 8.42 7.88 2x7iA1 LYS 69 HA -0.02 0.07 0.42 -0.75 4.32 4.04 2x7iA1 LYS 69 HB2 -0.00 0.02 0.02 -0.04 1.87 1.86 2x7iA1 LYS 69 HB3 -0.01 0.05 -0.02 -0.04 1.79 1.78 2x7iA1 LYS 69 HG2 -0.00 0.03 0.03 -0.04 1.46 1.47 2x7iA1 LYS 69 HG3 -0.01 -0.06 0.03 -0.04 1.46 1.39 2x7iA1 LYS 69 HD2 -0.02 0.01 0.01 -0.04 1.69 1.66 2x7iA1 LYS 69 HD3 -0.02 0.03 -0.00 -0.04 1.68 1.65 2x7iA1 LYS 69 HE2 -0.01 0.01 0.01 -0.04 2.99 2.96 2x7iA1 LYS 69 HE3 -0.02 -0.00 0.01 -0.04 2.99 2.94 2x7iA1 SER 70 H 0.01 0.27 -0.37 -0.55 8.46 7.83 2x7iA1 SER 70 HA 0.00 0.05 0.47 -0.75 4.49 4.27 2x7iA1 SER 70 HB2 0.04 0.24 0.06 -0.04 3.95 4.24 2x7iA1 SER 70 HB3 0.02 -0.01 -0.10 -0.04 3.93 3.81 2x7iA1 LEU 71 H -0.13 0.23 -0.18 -0.55 8.37 7.75 2x7iA1 LEU 71 HA -0.08 0.05 0.43 -0.75 4.35 4.00 2x7iA1 LEU 71 HB2 -0.73 0.12 0.09 -0.04 1.64 1.09 2x7iA1 LEU 71 HB3 -1.05 -0.01 -0.03 -0.04 1.64 0.51 2x7iA1 LEU 71 HG -0.19 0.03 -0.01 -0.04 1.64 1.43 2x7iA1 LEU 71 HD13 -0.28 -0.01 -0.12 -0.04 0.93 0.47 2x7iA1 LEU 71 HD23 -0.03 0.04 -0.03 -0.04 0.89 0.82 2x7iA1 VAL 72 H -0.13 0.39 -0.19 -0.55 8.24 7.76 2x7iA1 VAL 72 HA 0.26 0.07 0.35 -0.75 4.13 4.05 2x7iA1 VAL 72 HB 0.03 0.03 0.08 -0.04 2.12 2.22 2x7iA1 VAL 72 HG13 0.13 0.01 -0.15 -0.04 0.97 0.92 2x7iA1 VAL 72 HG23 0.04 0.04 -0.06 -0.04 0.95 0.92 2x7iA1 ASN 73 H 0.03 0.58 -0.04 -0.55 8.53 8.56 2x7iA1 ASN 73 HA 0.06 0.04 0.45 -0.75 4.76 4.56 2x7iA1 ASN 73 HB2 0.02 0.07 0.16 -0.04 2.88 3.09 2x7iA1 ASN 73 HB3 0.03 -0.02 -0.03 -0.04 2.79 2.73 2x7iA1 ASN 73 HD21 0.01 -0.05 -0.04 -0.04 7.03 6.90 2x7iA1 ASN 73 HD22 0.01 -0.02 -0.05 -0.04 7.74 7.64 2x7iA1 ARG 74 H 0.07 0.52 -0.25 -0.55 8.46 8.25 2x7iA1 ARG 74 HA 0.06 -0.01 0.40 -0.75 4.34 4.04 2x7iA1 ARG 74 HB2 0.07 0.09 0.11 -0.04 1.90 2.13 2x7iA1 ARG 74 HB3 0.13 0.11 0.08 -0.04 1.80 2.08 2x7iA1 ARG 74 HG2 0.12 -0.03 -0.12 -0.04 1.67 1.59 2x7iA1 ARG 74 HG3 0.07 -0.03 0.02 -0.04 1.67 1.69 2x7iA1 ARG 74 HD2 0.10 -0.01 -0.05 -0.04 3.22 3.22 2x7iA1 ARG 74 HD3 0.16 0.01 -0.07 -0.04 3.22 3.28 2x7iA1 PHE 75 H 0.30 0.48 -0.23 -0.55 8.34 8.33 2x7iA1 PHE 75 HA 0.09 -0.01 0.39 -0.75 4.62 4.34 2x7iA1 PHE 75 HB2 0.32 -0.03 0.06 -0.04 3.15 3.46 2x7iA1 PHE 75 HB3 0.21 0.08 0.16 -0.04 3.06 3.48 2x7iA1 PHE 75 HD2 -0.01 -0.01 -0.10 -0.04 7.28 7.12 2x7iA1 PHE 75 HE2 -0.30 0.03 -0.10 -0.04 7.38 6.96 2x7iA1 PHE 75 HZ -0.39 0.05 -0.11 -0.04 7.32 6.83 2x7iA1 VAL 76 H 0.15 0.56 -0.19 -0.55 8.24 8.21 2x7iA1 VAL 76 HA -0.19 0.04 0.43 -0.75 4.13 3.64 2x7iA1 VAL 76 HB 0.06 0.07 0.15 -0.04 2.12 2.36 2x7iA1 VAL 76 HG13 0.01 0.02 -0.09 -0.04 0.97 0.88 2x7iA1 VAL 76 HG23 0.14 0.00 -0.03 -0.04 0.95 1.02 2x7iA1 GLU 77 H 0.00 0.40 -0.19 -0.55 8.60 8.27 2x7iA1 GLU 77 HA -0.02 0.10 0.58 -0.75 4.29 4.20 2x7iA1 GLU 77 HB2 0.01 0.06 0.13 -0.04 2.09 2.25 2x7iA1 GLU 77 HB3 0.00 -0.04 -0.02 -0.04 1.99 1.88 2x7iA1 GLU 77 HG2 0.01 0.07 -0.01 -0.04 2.34 2.37 2x7iA1 GLU 77 HG3 0.01 -0.06 -0.03 -0.04 2.34 2.22 2x7iA1 LEU 78 H -0.01 0.63 0.07 -0.55 8.37 8.52 2x7iA1 LEU 78 HA -0.01 -0.01 0.44 -0.75 4.35 4.02 2x7iA1 LEU 78 HB2 0.04 0.11 0.16 -0.04 1.64 1.90 2x7iA1 LEU 78 HB3 -0.02 0.05 0.04 -0.04 1.64 1.67 2x7iA1 LEU 78 HG 0.02 0.00 0.01 -0.04 1.64 1.63 2x7iA1 LEU 78 HD13 0.06 -0.02 0.01 -0.04 0.93 0.94 2x7iA1 LEU 78 HD23 0.09 -0.01 -0.06 -0.04 0.89 0.86 2x7iA1 ASN 79 H -0.17 0.28 -0.47 -0.55 8.53 7.62 2x7iA1 ASN 79 HA -0.09 0.13 0.61 -0.75 4.76 4.65 2x7iA1 ASN 79 HB2 -0.46 0.17 0.04 -0.04 2.88 2.59 2x7iA1 ASN 79 HB3 -0.19 -0.01 0.10 -0.04 2.79 2.64 2x7iA1 ASN 79 HD21 -0.10 -0.12 -0.04 -0.04 7.03 6.73 2x7iA1 ASN 79 HD22 -0.71 0.48 0.12 -0.04 7.74 7.59 2x7iA1 ASN 80 H -0.07 0.30 -0.50 -0.55 8.53 7.72 2x7iA1 ASN 80 HA -0.04 0.05 0.30 -0.75 4.76 4.32 2x7iA1 ASN 80 HB2 -0.03 0.07 -0.09 -0.04 2.88 2.79 2x7iA1 ASN 80 HB3 -0.02 -0.08 0.13 -0.04 2.79 2.78 2x7iA1 ASN 80 HD21 -0.02 -0.05 0.02 -0.04 7.03 6.94 2x7iA1 ASN 80 HD22 -0.02 0.01 0.08 -0.04 7.74 7.76 2x7iA1 ILE 81 H -0.09 0.39 -0.16 -0.55 8.25 7.84 2x7iA1 ILE 81 HA -0.00 0.06 0.62 -0.75 4.18 4.10 2x7iA1 ILE 81 HB -0.06 -0.05 0.16 -0.04 1.89 1.89 2x7iA1 ILE 81 HG12 0.02 0.05 -0.04 -0.04 1.49 1.47 2x7iA1 ILE 81 HG13 -0.21 0.02 -0.16 -0.04 1.21 0.81 2x7iA1 ILE 81 HG23 0.08 0.00 -0.16 -0.04 0.93 0.81 2x7iA1 ILE 81 HD13 -0.54 -0.03 -0.14 -0.04 0.88 0.13 2x7iA1 THR 82 H 0.02 0.15 0.24 -0.55 8.28 8.14 2x7iA1 THR 82 HA 0.01 0.14 0.64 -0.75 4.39 4.43 2x7iA1 THR 82 HB 0.01 -0.04 0.05 -0.04 4.32 4.29 2x7iA1 THR 82 HG23 0.00 0.03 -0.06 -0.04 1.22 1.15 2x7iA1 GLU 83 H 0.05 0.00 0.01 -0.55 8.60 8.12 2x7iA1 GLU 83 HA 0.03 0.14 0.52 -0.75 4.29 4.23 2x7iA1 GLU 83 HB2 0.09 -0.02 0.06 -0.04 2.09 2.18 2x7iA1 GLU 83 HB3 0.05 0.17 0.06 -0.04 1.99 2.24 2x7iA1 GLU 83 HG2 0.03 -0.03 -0.02 -0.04 2.34 2.28 2x7iA1 GLU 83 HG3 0.04 -0.04 0.07 -0.04 2.34 2.36 2x7iA1 PRO 84 HA 0.04 -0.02 0.46 -0.51 4.44 4.41 2x7iA1 PRO 84 HB2 0.00 -0.14 -0.06 -0.04 2.28 2.04 2x7iA1 PRO 84 HB3 0.00 0.15 -0.17 -0.04 2.02 1.96 2x7iA1 PRO 84 HG2 -0.00 -0.00 0.04 -0.04 2.03 2.03 2x7iA1 PRO 84 HG3 0.02 0.07 0.13 -0.04 2.03 2.20 2x7iA1 PRO 84 HD2 0.02 0.12 0.08 -0.04 3.68 3.86 2x7iA1 PRO 84 HD3 0.02 0.18 0.23 -0.04 3.65 4.04 2x7iA1 LEU 85 H 0.06 0.10 0.22 -0.55 8.37 8.20 2x7iA1 LEU 85 HA 0.08 0.35 0.95 -0.75 4.35 4.98 2x7iA1 LEU 85 HB2 0.07 -0.06 0.07 -0.04 1.64 1.69 2x7iA1 LEU 85 HB3 0.04 -0.06 -0.19 -0.04 1.64 1.40 2x7iA1 LEU 85 HG 0.09 0.15 -0.18 -0.04 1.64 1.66 2x7iA1 LEU 85 HD13 0.08 -0.02 -0.14 -0.04 0.93 0.81 2x7iA1 LEU 85 HD23 0.04 0.01 -0.28 -0.04 0.89 0.62 2x7iA1 ALA 86 H 0.06 0.74 0.31 -0.55 8.40 8.97 2x7iA1 ALA 86 HA 0.07 0.12 1.02 -0.75 4.34 4.80 2x7iA1 ALA 86 HB3 0.05 -0.00 0.06 -0.04 1.41 1.47 2x7iA1 VAL 87 H 0.06 0.74 0.33 -0.55 8.24 8.82 2x7iA1 VAL 87 HA 0.03 0.36 1.14 -0.75 4.13 4.91 2x7iA1 VAL 87 HB 0.06 -0.07 0.22 -0.04 2.12 2.29 2x7iA1 VAL 87 HG13 0.09 -0.01 -0.14 -0.04 0.97 0.88 2x7iA1 VAL 87 HG23 0.03 0.00 -0.12 -0.04 0.95 0.82 2x7iA1 THR 88 H 0.06 0.71 0.40 -0.55 8.28 8.90 2x7iA1 THR 88 HA 0.07 0.24 1.04 -0.75 4.39 4.98 2x7iA1 THR 88 HB 0.09 -0.04 0.12 -0.04 4.32 4.45 2x7iA1 THR 88 HG23 0.09 -0.01 -0.12 -0.04 1.22 1.15 2x7iA1 ILE 89 H 0.08 0.65 0.42 -0.55 8.25 8.85 2x7iA1 ILE 89 HA 0.07 0.33 1.09 -0.75 4.18 4.91 2x7iA1 ILE 89 HB 0.08 -0.07 0.19 -0.04 1.89 2.04 2x7iA1 ILE 89 HG12 0.07 -0.01 -0.07 -0.04 1.49 1.44 2x7iA1 ILE 89 HG13 0.08 -0.00 -0.45 -0.04 1.21 0.79 2x7iA1 ILE 89 HG23 0.05 -0.01 -0.11 -0.04 0.93 0.83 2x7iA1 ILE 89 HD13 0.04 0.00 -0.15 -0.04 0.88 0.73 2x7iA1 GLN 90 H 0.08 0.70 0.39 -0.55 8.47 9.09 2x7iA1 GLN 90 HA 0.21 0.26 1.09 -0.75 4.36 5.16 2x7iA1 GLN 90 HB2 0.07 -0.08 0.16 -0.04 2.15 2.26 2x7iA1 GLN 90 HB3 0.17 0.02 0.04 -0.04 2.02 2.22 2x7iA1 GLN 90 HG2 0.27 0.02 -0.05 -0.04 2.40 2.59 2x7iA1 GLN 90 HG3 0.14 -0.03 -0.23 -0.04 2.39 2.23 2x7iA1 GLN 90 HE21 0.10 0.01 -0.08 -0.04 6.97 6.96 2x7iA1 GLN 90 HE22 0.14 0.01 -0.13 -0.04 7.69 7.68 2x7iA1 THR 91 H 0.21 0.59 0.35 -0.55 8.28 8.87 2x7iA1 THR 91 HA 0.04 0.29 1.18 -0.75 4.39 5.14 2x7iA1 THR 91 HB 0.05 -0.00 -0.03 -0.04 4.32 4.30 2x7iA1 THR 91 HG23 0.08 0.03 0.02 -0.04 1.22 1.31 2x7iA1 ASN 92 H 0.04 0.35 0.26 -0.55 8.53 8.63 2x7iA1 ASN 92 HA 0.14 0.14 0.69 -0.75 4.76 4.98 2x7iA1 ASN 92 HB2 0.00 0.11 0.20 -0.04 2.88 3.15 2x7iA1 ASN 92 HB3 0.05 -0.20 0.15 -0.04 2.79 2.75 2x7iA1 ASN 92 HD21 0.27 -0.01 0.11 -0.04 7.03 7.37 2x7iA1 ASN 92 HD22 0.03 0.04 0.28 -0.04 7.74 8.06 2x7iA1 LEU 93 H 0.08 0.05 -0.15 -0.55 8.37 7.81 2x7iA1 LEU 93 HA 0.18 0.21 0.53 -0.75 4.35 4.52 2x7iA1 LEU 93 HB2 0.02 -0.04 -0.03 -0.04 1.64 1.54 2x7iA1 LEU 93 HB3 -0.00 0.01 -0.11 -0.04 1.64 1.49 2x7iA1 LEU 93 HG -0.02 -0.11 -0.17 -0.04 1.64 1.30 2x7iA1 LEU 93 HD13 -0.03 0.00 -0.24 -0.04 0.93 0.62 2x7iA1 LEU 93 HD23 -0.13 0.02 -0.12 -0.04 0.89 0.62 2x7iA1 PRO 94 HA 0.02 0.25 0.58 -0.51 4.44 4.78 2x7iA1 PRO 94 HB2 0.08 0.11 -0.03 -0.04 2.28 2.40 2x7iA1 PRO 94 HB3 0.04 0.06 0.06 -0.04 2.02 2.13 2x7iA1 PRO 94 HG2 0.13 -0.12 -0.05 -0.04 2.03 1.95 2x7iA1 PRO 94 HG3 0.44 0.07 0.01 -0.04 2.03 2.51 2x7iA1 PRO 94 HD2 0.05 -0.04 0.14 -0.04 3.68 3.79 2x7iA1 PRO 94 HD3 0.60 0.27 0.16 -0.04 3.65 4.65 2x7iA1 PRO 95 HA 0.00 -0.07 0.62 -0.51 4.44 4.47 2x7iA1 PRO 95 HB2 0.02 0.03 -0.01 -0.04 2.28 2.28 2x7iA1 PRO 95 HB3 0.02 -0.03 0.02 -0.04 2.02 1.98 2x7iA1 PRO 95 HG2 0.03 0.04 0.03 -0.04 2.03 2.08 2x7iA1 PRO 95 HG3 0.03 0.23 -0.24 -0.04 2.03 2.01 2x7iA1 PRO 95 HD2 0.02 0.04 0.17 -0.04 3.68 3.88 2x7iA1 PRO 95 HD3 0.01 0.42 0.10 -0.04 3.65 4.13 2x7iA1 SER 96 H 0.01 0.02 0.17 -0.55 8.46 8.11 2x7iA1 SER 96 HA 0.05 -0.07 0.33 -0.75 4.49 4.05 2x7iA1 SER 96 HB2 0.01 0.23 -0.23 -0.04 3.95 3.92 2x7iA1 SER 96 HB3 0.01 0.03 0.14 -0.04 3.93 4.07 2x7iA1 ARG 97 H 0.01 0.05 -0.26 -0.55 8.46 7.70 2x7iA1 ARG 97 HA -0.01 0.27 0.87 -0.75 4.34 4.72 2x7iA1 ARG 97 HB2 0.00 -0.10 -0.10 -0.04 1.90 1.66 2x7iA1 ARG 97 HB3 0.02 0.27 0.06 -0.04 1.80 2.11 2x7iA1 ARG 97 HG2 0.05 0.09 -0.39 -0.04 1.67 1.38 2x7iA1 ARG 97 HG3 0.12 -0.02 -0.05 -0.04 1.67 1.68 2x7iA1 ARG 97 HD2 0.01 0.05 -0.29 -0.04 3.22 2.94 2x7iA1 ARG 97 HD3 0.05 -0.03 -0.08 -0.04 3.22 3.13 2x7iA1 GLY 98 H 0.05 0.01 -0.11 -0.55 8.43 7.84 2x7iA1 GLY 98 HA2 0.07 -0.03 0.29 -0.51 4.01 3.83 2x7iA1 GLY 98 HA3 0.05 0.13 0.46 -0.51 4.01 4.14 2x7iA1 LEU 99 H -0.05 0.00 -0.18 -0.55 8.37 7.59 2x7iA1 LEU 99 HA -0.17 0.45 0.57 -0.75 4.35 4.45 2x7iA1 LEU 99 HB2 -0.10 -0.01 -0.01 -0.04 1.64 1.47 2x7iA1 LEU 99 HB3 -0.15 0.01 0.09 -0.04 1.64 1.56 2x7iA1 LEU 99 HG -0.16 -0.04 -0.35 -0.04 1.64 1.05 2x7iA1 LEU 99 HD13 -0.31 0.04 -0.09 -0.04 0.93 0.52 2x7iA1 LEU 99 HD23 -0.65 0.02 -0.16 -0.04 0.89 0.06 2x7iA1 GLY 100 H -0.04 -0.06 -0.39 -0.55 8.43 7.40 2x7iA1 GLY 100 HA2 -0.04 -0.02 0.19 -0.51 4.01 3.63 2x7iA1 GLY 100 HA3 -0.03 0.16 0.36 -0.51 4.01 3.99 2x7iA1 SER 101 H -0.05 -0.02 -0.07 -0.55 8.46 7.77 2x7iA1 SER 101 HA -0.04 0.18 0.17 -0.75 4.49 4.05 2x7iA1 SER 101 HB2 -0.04 0.02 -0.00 -0.04 3.95 3.89 2x7iA1 SER 101 HB3 -0.08 -0.07 0.03 -0.04 3.93 3.77 2x7iA1 SER 102 H -0.15 0.03 -0.08 -0.55 8.46 7.71 2x7iA1 SER 102 HA -0.15 0.14 0.39 -0.75 4.49 4.12 2x7iA1 SER 102 HB2 -0.65 0.05 0.04 -0.04 3.95 3.35 2x7iA1 SER 102 HB3 -0.18 -0.09 0.01 -0.04 3.93 3.63 2x7iA1 ALA 103 H -0.05 -0.01 -0.37 -0.55 8.40 7.41 2x7iA1 ALA 103 HA -0.01 0.09 0.39 -0.75 4.34 4.06 2x7iA1 ALA 103 HB3 -0.02 0.02 -0.08 -0.04 1.41 1.29 2x7iA1 ALA 104 H -0.04 0.55 -0.13 -0.55 8.40 8.23 2x7iA1 ALA 104 HA -0.03 0.10 0.39 -0.75 4.34 4.05 2x7iA1 ALA 104 HB3 -0.03 0.02 -0.04 -0.04 1.41 1.32 2x7iA1 VAL 105 H -0.03 0.55 -0.11 -0.55 8.24 8.11 2x7iA1 VAL 105 HA 0.01 0.03 0.34 -0.75 4.13 3.75 2x7iA1 VAL 105 HB -0.04 0.09 0.07 -0.04 2.12 2.20 2x7iA1 VAL 105 HG13 -0.02 -0.00 -0.18 -0.04 0.97 0.72 2x7iA1 VAL 105 HG23 -0.01 0.02 -0.02 -0.04 0.95 0.89 2x7iA1 ALA 106 H -0.01 0.37 -0.40 -0.55 8.40 7.82 2x7iA1 ALA 106 HA 0.06 0.02 0.26 -0.75 4.34 3.92 2x7iA1 ALA 106 HB3 0.02 0.01 0.06 -0.04 1.41 1.47 2x7iA1 VAL 107 H -0.01 0.64 -0.07 -0.55 8.24 8.25 2x7iA1 VAL 107 HA -0.03 -0.01 0.49 -0.75 4.13 3.83 2x7iA1 VAL 107 HB -0.03 0.10 0.13 -0.04 2.12 2.28 2x7iA1 VAL 107 HG13 -0.06 0.01 -0.09 -0.04 0.97 0.80 2x7iA1 VAL 107 HG23 -0.03 0.02 0.01 -0.04 0.95 0.90 2x7iA1 ALA 108 H -0.02 0.66 -0.20 -0.55 8.40 8.29 2x7iA1 ALA 108 HA -0.10 0.03 0.20 -0.75 4.34 3.72 2x7iA1 ALA 108 HB3 -0.06 0.02 -0.14 -0.04 1.41 1.19 2x7iA1 PHE 109 H 0.12 0.73 -0.14 -0.55 8.34 8.49 2x7iA1 PHE 109 HA -0.11 0.01 0.30 -0.75 4.62 4.07 2x7iA1 PHE 109 HB2 -0.06 0.01 0.02 -0.04 3.15 3.08 2x7iA1 PHE 109 HB3 -0.04 0.04 0.04 -0.04 3.06 3.06 2x7iA1 PHE 109 HD2 -0.07 0.01 -0.20 -0.04 7.28 6.99 2x7iA1 PHE 109 HE2 -0.10 0.02 -0.14 -0.04 7.38 7.12 2x7iA1 PHE 109 HZ -0.22 0.04 -0.22 -0.04 7.32 6.88 2x7iA1 VAL 110 H 0.08 0.52 -0.24 -0.55 8.24 8.04 2x7iA1 VAL 110 HA 0.04 0.04 0.38 -0.75 4.13 3.84 2x7iA1 VAL 110 HB -0.02 0.09 0.12 -0.04 2.12 2.27 2x7iA1 VAL 110 HG13 -0.06 -0.02 -0.17 -0.04 0.97 0.68 2x7iA1 VAL 110 HG23 0.11 0.02 -0.13 -0.04 0.95 0.91 2x7iA1 ARG 111 H -0.07 0.56 -0.12 -0.55 8.46 8.27 2x7iA1 ARG 111 HA -0.07 -0.00 0.50 -0.75 4.34 4.01 2x7iA1 ARG 111 HB2 -0.11 0.09 0.26 -0.04 1.90 2.10 2x7iA1 ARG 111 HB3 -0.09 -0.01 0.13 -0.04 1.80 1.79 2x7iA1 ARG 111 HG2 -0.09 -0.05 0.10 -0.04 1.67 1.59 2x7iA1 ARG 111 HG3 -0.09 0.02 0.12 -0.04 1.67 1.68 2x7iA1 ARG 111 HD2 -0.08 0.10 -0.01 -0.04 3.22 3.19 2x7iA1 ARG 111 HD3 -0.08 -0.11 0.15 -0.04 3.22 3.14 2x7iA1 ALA 112 H -0.18 0.62 -0.17 -0.55 8.40 8.13 2x7iA1 ALA 112 HA -0.09 -0.01 -0.12 -0.75 4.34 3.35 2x7iA1 ALA 112 HB3 -0.28 0.04 -0.10 -0.04 1.41 1.03 2x7iA1 SER 113 H -0.34 0.46 -0.43 -0.55 8.46 7.60 2x7iA1 SER 113 HA -0.49 0.01 0.28 -0.75 4.49 3.54 2x7iA1 SER 113 HB2 -0.01 0.10 0.14 -0.04 3.95 4.14 2x7iA1 SER 113 HB3 -0.01 -0.04 -0.04 -0.04 3.93 3.79 2x7iA1 TYR 114 H 0.27 0.56 -0.06 -0.55 8.29 8.51 2x7iA1 TYR 114 HA 0.07 -0.01 0.46 -0.75 4.56 4.34 2x7iA1 TYR 114 HB2 -0.02 0.09 0.14 -0.04 3.06 3.23 2x7iA1 TYR 114 HB3 0.01 0.19 -0.07 -0.04 2.98 3.06 2x7iA1 TYR 114 HD2 -0.00 0.17 -0.20 -0.04 7.15 7.08 2x7iA1 TYR 114 HE2 0.01 -0.01 -0.05 -0.04 6.85 6.76 2x7iA1 ASP 115 H 0.11 0.58 -0.16 -0.55 8.40 8.38 2x7iA1 ASP 115 HA 0.08 0.02 0.47 -0.75 4.63 4.45 2x7iA1 ASP 115 HB2 0.06 0.12 0.17 -0.04 2.71 3.01 2x7iA1 ASP 115 HB3 0.07 -0.05 0.21 -0.04 2.70 2.89 2x7iA1 PHE 116 H 0.19 0.55 -0.19 -0.55 8.34 8.34 2x7iA1 PHE 116 HA 0.03 0.09 0.04 -0.75 4.62 4.03 2x7iA1 PHE 116 HB2 -0.03 -0.02 -0.00 -0.04 3.15 3.07 2x7iA1 PHE 116 HB3 0.06 0.16 0.08 -0.04 3.06 3.33 2x7iA1 PHE 116 HD2 0.14 0.04 -0.27 -0.04 7.28 7.15 2x7iA1 PHE 116 HE2 0.08 -0.05 -0.22 -0.04 7.38 7.15 2x7iA1 PHE 116 HZ 0.09 -0.00 -0.10 -0.04 7.32 7.27 2x7iA1 LEU 117 H 0.24 0.46 -0.13 -0.55 8.37 8.39 2x7iA1 LEU 117 HA 0.03 0.10 0.49 -0.75 4.35 4.22 2x7iA1 LEU 117 HB2 -0.01 -0.02 0.10 -0.04 1.64 1.67 2x7iA1 LEU 117 HB3 -0.00 -0.05 0.09 -0.04 1.64 1.63 2x7iA1 LEU 117 HG 0.42 0.06 0.01 -0.04 1.64 2.10 2x7iA1 LEU 117 HD13 -0.02 -0.03 -0.07 -0.04 0.93 0.77 2x7iA1 LEU 117 HD23 0.08 0.01 -0.02 -0.04 0.89 0.92 2x7iA1 GLY 118 H 0.04 0.27 -0.63 -0.55 8.43 7.57 2x7iA1 GLY 118 HA2 0.01 0.04 0.29 -0.51 4.01 3.84 2x7iA1 GLY 118 HA3 -0.01 0.02 0.53 -0.51 4.01 4.04 2x7iA1 LYS 119 H 0.06 0.58 0.01 -0.55 8.42 8.51 2x7iA1 LYS 119 HA 0.05 0.08 0.54 -0.75 4.32 4.23 2x7iA1 LYS 119 HB2 -0.09 -0.02 0.05 -0.04 1.87 1.77 2x7iA1 LYS 119 HB3 0.09 0.02 -0.06 -0.04 1.79 1.79 2x7iA1 LYS 119 HG2 -0.02 -0.03 -0.07 -0.04 1.46 1.31 2x7iA1 LYS 119 HG3 -0.04 0.13 -0.24 -0.04 1.46 1.26 2x7iA1 LYS 119 HD2 -0.11 0.04 -0.04 -0.04 1.69 1.54 2x7iA1 LYS 119 HD3 -0.35 -0.02 -0.04 -0.04 1.68 1.23 2x7iA1 LYS 119 HE2 -0.12 -0.00 -0.04 -0.04 2.99 2.78 2x7iA1 LYS 119 HE3 -0.03 -0.02 -0.02 -0.04 2.99 2.88 2x7iA1 SER 120 H 0.08 0.10 0.16 -0.55 8.46 8.25 2x7iA1 SER 120 HA 0.07 0.09 0.52 -0.75 4.49 4.42 2x7iA1 SER 120 HB2 0.03 -0.06 -0.05 -0.04 3.95 3.84 2x7iA1 SER 120 HB3 0.04 0.05 0.09 -0.04 3.93 4.06 2x7iA1 LEU 121 H 0.00 0.20 0.12 -0.55 8.37 8.14 2x7iA1 LEU 121 HA -0.17 0.10 0.89 -0.75 4.35 4.41 2x7iA1 LEU 121 HB2 -0.24 0.12 -0.13 -0.04 1.64 1.35 2x7iA1 LEU 121 HB3 -0.12 0.00 0.14 -0.04 1.64 1.61 2x7iA1 LEU 121 HG -0.28 0.03 -0.23 -0.04 1.64 1.13 2x7iA1 LEU 121 HD13 -1.14 -0.03 -0.09 -0.04 0.93 -0.37 2x7iA1 LEU 121 HD23 -0.24 0.01 -0.06 -0.04 0.89 0.56 2x7iA1 THR 122 H -0.09 0.14 0.09 -0.55 8.28 7.87 2x7iA1 THR 122 HA -0.06 0.20 0.68 -0.75 4.39 4.45 2x7iA1 THR 122 HB -0.06 -0.07 0.09 -0.04 4.32 4.23 2x7iA1 THR 122 HG23 -0.04 -0.06 0.05 -0.04 1.22 1.13 2x7iA1 LYS 123 H -0.06 0.21 0.16 -0.55 8.42 8.18 2x7iA1 LYS 123 HA -0.08 0.17 0.50 -0.75 4.32 4.15 2x7iA1 LYS 123 HB2 -0.04 -0.02 0.19 -0.04 1.87 1.95 2x7iA1 LYS 123 HB3 -0.05 0.02 -0.04 -0.04 1.79 1.69 2x7iA1 LYS 123 HG2 -0.04 0.04 -0.05 -0.04 1.46 1.37 2x7iA1 LYS 123 HG3 -0.05 0.04 0.05 -0.04 1.46 1.46 2x7iA1 LYS 123 HD2 -0.03 -0.03 0.05 -0.04 1.69 1.64 2x7iA1 LYS 123 HD3 -0.02 -0.03 0.00 -0.04 1.68 1.59 2x7iA1 LYS 123 HE2 -0.02 0.01 0.04 -0.04 2.99 2.98 2x7iA1 LYS 123 HE3 -0.02 0.09 -0.05 -0.04 2.99 2.97 2x7iA1 GLU 124 H -0.06 0.15 -0.02 -0.55 8.60 8.12 2x7iA1 GLU 124 HA -0.07 0.08 0.32 -0.75 4.29 3.87 2x7iA1 GLU 124 HB2 -0.04 -0.00 0.11 -0.04 2.09 2.11 2x7iA1 GLU 124 HB3 -0.05 0.06 -0.07 -0.04 1.99 1.89 2x7iA1 GLU 124 HG2 -0.04 0.01 0.02 -0.04 2.34 2.29 2x7iA1 GLU 124 HG3 -0.03 0.05 0.01 -0.04 2.34 2.34 2x7iA1 GLU 125 H -0.10 0.03 -0.46 -0.55 8.60 7.53 2x7iA1 GLU 125 HA -0.17 0.07 0.48 -0.75 4.29 3.92 2x7iA1 GLU 125 HB2 -0.09 -0.07 0.08 -0.04 2.09 1.96 2x7iA1 GLU 125 HB3 -0.20 0.12 0.07 -0.04 1.99 1.95 2x7iA1 GLU 125 HG2 -0.13 0.04 -0.08 -0.04 2.34 2.13 2x7iA1 GLU 125 HG3 -0.07 -0.01 0.04 -0.04 2.34 2.26 2x7iA1 LEU 126 H -0.19 0.54 -0.10 -0.55 8.37 8.07 2x7iA1 LEU 126 HA -0.24 0.03 0.43 -0.75 4.35 3.81 2x7iA1 LEU 126 HB2 -0.20 0.07 0.07 -0.04 1.64 1.53 2x7iA1 LEU 126 HB3 -0.13 0.14 0.19 -0.04 1.64 1.79 2x7iA1 LEU 126 HG -0.10 -0.05 -0.17 -0.04 1.64 1.27 2x7iA1 LEU 126 HD13 -0.13 -0.02 0.05 -0.04 0.93 0.79 2x7iA1 LEU 126 HD23 -0.10 0.02 0.00 -0.04 0.89 0.77 2x7iA1 ILE 127 H -0.14 0.60 -0.15 -0.55 8.25 8.02 2x7iA1 ILE 127 HA -0.10 -0.00 0.32 -0.75 4.18 3.65 2x7iA1 ILE 127 HB -0.10 0.14 0.14 -0.04 1.89 2.02 2x7iA1 ILE 127 HG12 -0.07 0.23 -0.07 -0.04 1.49 1.53 2x7iA1 ILE 127 HG13 -0.05 -0.04 -0.09 -0.04 1.21 0.98 2x7iA1 ILE 127 HG23 -0.06 -0.02 -0.19 -0.04 0.93 0.63 2x7iA1 ILE 127 HD13 -0.04 -0.02 -0.12 -0.04 0.88 0.66 2x7iA1 GLU 128 H -0.25 0.55 -0.14 -0.55 8.60 8.21 2x7iA1 GLU 128 HA -0.41 -0.01 0.40 -0.75 4.29 3.51 2x7iA1 GLU 128 HB2 -0.58 0.11 0.16 -0.04 2.09 1.74 2x7iA1 GLU 128 HB3 -1.03 -0.03 0.01 -0.04 1.99 0.90 2x7iA1 GLU 128 HG2 -0.17 0.21 0.13 -0.04 2.34 2.47 2x7iA1 GLU 128 HG3 -0.15 -0.03 0.01 -0.04 2.34 2.12 2x7iA1 LYS 129 H -0.46 0.66 -0.09 -0.55 8.42 7.98 2x7iA1 LYS 129 HA -0.52 0.03 0.38 -0.75 4.32 3.45 2x7iA1 LYS 129 HB2 -0.18 0.08 0.11 -0.04 1.87 1.85 2x7iA1 LYS 129 HB3 -0.00 -0.03 -0.02 -0.04 1.79 1.70 2x7iA1 LYS 129 HG2 -0.37 -0.04 0.02 -0.04 1.46 1.02 2x7iA1 LYS 129 HG3 -0.00 0.01 -0.04 -0.04 1.46 1.39 2x7iA1 LYS 129 HD2 0.18 0.00 -0.02 -0.04 1.69 1.81 2x7iA1 LYS 129 HD3 0.10 -0.04 -0.03 -0.04 1.68 1.67 2x7iA1 LYS 129 HE2 0.15 -0.02 -0.04 -0.04 2.99 3.04 2x7iA1 LYS 129 HE3 0.28 0.04 -0.05 -0.04 2.99 3.22 2x7iA1 ALA 130 H -0.17 0.77 -0.13 -0.55 8.40 8.32 2x7iA1 ALA 130 HA 0.01 0.05 0.42 -0.75 4.34 4.06 2x7iA1 ALA 130 HB3 -0.05 0.00 -0.01 -0.04 1.41 1.32 2x7iA1 ASN 131 H -0.11 0.64 -0.15 -0.55 8.53 8.36 2x7iA1 ASN 131 HA 0.06 -0.11 0.40 -0.75 4.76 4.35 2x7iA1 ASN 131 HB2 -0.01 0.20 0.15 -0.04 2.88 3.18 2x7iA1 ASN 131 HB3 0.15 -0.05 -0.02 -0.04 2.79 2.83 2x7iA1 ASN 131 HD21 0.03 0.01 -0.29 -0.04 7.03 6.74 2x7iA1 ASN 131 HD22 0.05 -0.15 -0.08 -0.04 7.74 7.53 2x7iA1 TRP 132 H 0.03 0.55 -0.22 -0.55 7.97 7.79 2x7iA1 TRP 132 HA 0.03 0.00 0.38 -0.75 4.62 4.28 2x7iA1 TRP 132 HB2 0.05 0.11 0.09 -0.04 3.23 3.44 2x7iA1 TRP 132 HB3 0.04 -0.04 0.01 -0.04 3.23 3.20 2x7iA1 TRP 132 HD1 0.02 -0.16 -0.12 -0.04 7.22 6.93 2x7iA1 TRP 132 HE1 0.02 -0.07 -0.01 -0.04 10.20 10.10 2x7iA1 TRP 132 HE3 0.06 0.02 -0.05 -0.04 7.59 7.57 2x7iA1 TRP 132 HZ2 0.02 -0.03 -0.04 -0.04 7.44 7.35 2x7iA1 TRP 132 HZ3 0.05 0.02 -0.05 -0.04 7.13 7.11 2x7iA1 TRP 132 HH2 0.03 -0.01 -0.04 -0.04 7.19 7.13 2x7iA1 ALA 133 H 0.17 0.50 -0.25 -0.55 8.40 8.27 2x7iA1 ALA 133 HA 0.13 0.03 0.40 -0.75 4.34 4.15 2x7iA1 ALA 133 HB3 0.09 0.02 0.08 -0.04 1.41 1.56 2x7iA1 GLU 134 H 0.09 0.63 -0.13 -0.55 8.60 8.64 2x7iA1 GLU 134 HA 0.06 -0.01 0.40 -0.75 4.29 3.98 2x7iA1 GLU 134 HB2 0.08 0.13 0.09 -0.04 2.09 2.35 2x7iA1 GLU 134 HB3 0.09 0.07 -0.05 -0.04 1.99 2.05 2x7iA1 GLU 134 HG2 0.02 -0.10 -0.28 -0.04 2.34 1.94 2x7iA1 GLU 134 HG3 0.03 0.14 0.02 -0.04 2.34 2.49 2x7iA1 GLN 135 H 0.12 0.48 -0.35 -0.55 8.47 8.19 2x7iA1 GLN 135 HA 0.06 -0.07 0.06 -0.75 4.36 3.65 2x7iA1 GLN 135 HB2 0.09 -0.05 -0.03 -0.04 2.15 2.12 2x7iA1 GLN 135 HB3 0.11 0.18 0.10 -0.04 2.02 2.37 2x7iA1 GLN 135 HG2 0.02 -0.02 -0.08 -0.04 2.40 2.27 2x7iA1 GLN 135 HG3 0.03 0.04 -0.38 -0.04 2.39 2.04 2x7iA1 GLN 135 HE21 0.00 0.08 -0.00 -0.04 6.97 7.01 2x7iA1 GLN 135 HE22 0.01 -0.01 -0.10 -0.04 7.69 7.54 2x7iA1 ILE 136 H 0.09 0.48 -0.19 -0.55 8.25 8.08 2x7iA1 ILE 136 HA 0.05 0.05 0.39 -0.75 4.18 3.92 2x7iA1 ILE 136 HB 0.07 0.05 0.13 -0.04 1.89 2.10 2x7iA1 ILE 136 HG12 0.04 -0.03 -0.01 -0.04 1.49 1.45 2x7iA1 ILE 136 HG13 0.07 0.04 0.03 -0.04 1.21 1.31 2x7iA1 ILE 136 HG23 0.04 -0.01 -0.24 -0.04 0.93 0.68 2x7iA1 ILE 136 HD13 0.10 -0.01 -0.09 -0.04 0.88 0.83 2x7iA1 ALA 137 H 0.06 0.67 -0.06 -0.55 8.40 8.52 2x7iA1 ALA 137 HA 0.08 0.12 0.53 -0.75 4.34 4.31 2x7iA1 ALA 137 HB3 -0.01 -0.06 -0.07 -0.04 1.41 1.23 2x7iA1 HIS 138 H 0.10 0.52 -0.08 -0.55 8.41 8.40 2x7iA1 HIS 138 HA -0.16 0.34 0.95 -0.75 4.63 5.00 2x7iA1 HIS 138 HB2 -0.06 -0.16 -0.07 -0.04 3.26 2.94 2x7iA1 HIS 138 HB3 -0.02 0.15 0.07 -0.04 3.20 3.36 2x7iA1 HIS 138 HD2 -0.01 0.05 -0.06 -0.04 6.97 6.90 2x7iA1 HIS 138 HE1 -0.02 -0.04 -0.04 -0.04 7.75 7.61 2x7iA1 GLY 139 H 0.03 0.36 -0.02 -0.55 8.43 8.26 2x7iA1 GLY 139 HA2 -0.01 0.10 0.39 -0.51 4.01 3.98 2x7iA1 GLY 139 HA3 -0.08 0.09 0.59 -0.51 4.01 4.10 2x7iA1 LYS 140 H -0.02 0.22 -0.41 -0.55 8.42 7.65 2x7iA1 LYS 140 HA 0.02 0.10 0.26 -0.75 4.32 3.96 2x7iA1 LYS 140 HB2 0.02 0.02 0.10 -0.04 1.87 1.97 2x7iA1 LYS 140 HB3 -0.02 0.15 0.03 -0.04 1.79 1.91 2x7iA1 LYS 140 HG2 -0.07 0.00 -0.15 -0.04 1.46 1.19 2x7iA1 LYS 140 HG3 0.03 -0.05 -0.25 -0.04 1.46 1.15 2x7iA1 LYS 140 HD2 0.01 0.02 -0.04 -0.04 1.69 1.64 2x7iA1 LYS 140 HD3 -0.02 0.04 -0.07 -0.04 1.68 1.59 2x7iA1 LYS 140 HE2 -0.00 -0.01 -0.06 -0.04 2.99 2.87 2x7iA1 LYS 140 HE3 0.01 -0.09 -0.08 -0.04 2.99 2.79 2x7iA1 PRO 141 HA 0.08 0.07 0.59 -0.51 4.44 4.66 2x7iA1 PRO 141 HB2 0.08 -0.08 -0.06 -0.04 2.28 2.18 2x7iA1 PRO 141 HB3 0.11 0.28 0.09 -0.04 2.02 2.47 2x7iA1 PRO 141 HG2 0.07 -0.03 -0.03 -0.04 2.03 2.00 2x7iA1 PRO 141 HG3 0.10 0.09 -0.01 -0.04 2.03 2.16 2x7iA1 PRO 141 HD2 0.05 0.13 0.17 -0.04 3.68 3.99 2x7iA1 PRO 141 HD3 0.06 0.17 0.07 -0.04 3.65 3.91 2x7iA1 SER 142 H 0.04 0.19 0.00 -0.55 8.46 8.15 2x7iA1 SER 142 HA 0.04 0.27 0.66 -0.75 4.49 4.71 2x7iA1 SER 142 HB2 0.01 0.16 -0.07 -0.04 3.95 4.01 2x7iA1 SER 142 HB3 0.01 -0.08 0.11 -0.04 3.93 3.93 2x7iA1 GLY 143 H 0.07 0.30 -0.04 -0.55 8.43 8.22 2x7iA1 GLY 143 HA2 0.05 0.11 0.38 -0.51 4.01 4.04 2x7iA1 GLY 143 HA3 0.10 0.12 0.26 -0.51 4.01 3.98 2x7iA1 ILE 144 H 0.08 0.16 -0.18 -0.55 8.25 7.76 2x7iA1 ILE 144 HA 0.03 0.14 0.30 -0.75 4.18 3.89 2x7iA1 ILE 144 HB -0.32 0.05 -0.09 -0.04 1.89 1.49 2x7iA1 ILE 144 HG12 -0.23 -0.02 -0.25 -0.04 1.49 0.96 2x7iA1 ILE 144 HG13 -0.32 0.02 -0.08 -0.04 1.21 0.80 2x7iA1 ILE 144 HG23 -0.13 0.01 -0.14 -0.04 0.93 0.63 2x7iA1 ILE 144 HD13 -1.00 0.02 -0.19 -0.04 0.88 -0.33 2x7iA1 ASP 145 H -0.03 0.05 -0.33 -0.55 8.40 7.55 2x7iA1 ASP 145 HA -0.04 0.08 0.22 -0.75 4.63 4.14 2x7iA1 ASP 145 HB2 -0.02 0.06 0.05 -0.04 2.71 2.76 2x7iA1 ASP 145 HB3 -0.03 0.01 -0.08 -0.04 2.70 2.57 2x7iA1 THR 146 H -0.00 0.50 -0.16 -0.55 8.28 8.07 2x7iA1 THR 146 HA -0.02 0.05 0.26 -0.75 4.39 3.93 2x7iA1 THR 146 HB -0.00 0.06 0.07 -0.04 4.32 4.40 2x7iA1 THR 146 HG23 -0.04 0.02 -0.07 -0.04 1.22 1.09 2x7iA1 GLN 147 H 0.01 0.50 -0.21 -0.55 8.47 8.23 2x7iA1 GLN 147 HA -0.01 0.00 0.43 -0.75 4.36 4.03 2x7iA1 GLN 147 HB2 0.03 -0.03 0.05 -0.04 2.15 2.16 2x7iA1 GLN 147 HB3 0.04 0.06 0.08 -0.04 2.02 2.16 2x7iA1 GLN 147 HG2 0.06 -0.03 -0.11 -0.04 2.40 2.29 2x7iA1 GLN 147 HG3 0.04 0.07 -0.30 -0.04 2.39 2.16 2x7iA1 GLN 147 HE21 0.01 -0.01 -0.03 -0.04 6.97 6.90 2x7iA1 GLN 147 HE22 0.03 0.04 -0.07 -0.04 7.69 7.65 2x7iA1 THR 148 H -0.01 0.52 -0.20 -0.55 8.28 8.05 2x7iA1 THR 148 HA 0.01 0.20 0.35 -0.75 4.39 4.19 2x7iA1 THR 148 HB -0.02 -0.01 -0.03 -0.04 4.32 4.22 2x7iA1 THR 148 HG23 -0.00 0.04 -0.41 -0.04 1.22 0.80 2x7iA1 ILE 149 H -0.02 0.52 -0.21 -0.55 8.25 7.99 2x7iA1 ILE 149 HA -0.01 0.03 0.33 -0.75 4.18 3.77 2x7iA1 ILE 149 HB -0.02 0.01 0.08 -0.04 1.89 1.91 2x7iA1 ILE 149 HG12 -0.02 0.16 -0.26 -0.04 1.49 1.33 2x7iA1 ILE 149 HG13 -0.02 -0.04 -0.13 -0.04 1.21 0.98 2x7iA1 ILE 149 HG23 -0.03 -0.02 -0.14 -0.04 0.93 0.69 2x7iA1 ILE 149 HD13 -0.02 -0.06 -0.24 -0.04 0.88 0.52 2x7iA1 VAL 150 H -0.02 0.60 -0.05 -0.55 8.24 8.22 2x7iA1 VAL 150 HA -0.04 0.04 0.37 -0.75 4.13 3.75 2x7iA1 VAL 150 HB -0.03 0.02 0.14 -0.04 2.12 2.20 2x7iA1 VAL 150 HG13 -0.05 -0.01 -0.12 -0.04 0.97 0.75 2x7iA1 VAL 150 HG23 -0.05 -0.00 -0.00 -0.04 0.95 0.85 2x7iA1 SER 151 H -0.01 0.48 -0.05 -0.55 8.46 8.33 2x7iA1 SER 151 HA -0.01 -0.01 0.44 -0.75 4.49 4.15 2x7iA1 SER 151 HB2 0.01 -0.04 0.04 -0.04 3.95 3.92 2x7iA1 SER 151 HB3 0.00 -0.09 0.10 -0.04 3.93 3.90 2x7iA1 GLY 152 H -0.01 0.32 -0.50 -0.55 8.43 7.70 2x7iA1 GLY 152 HA2 -0.01 -0.00 0.32 -0.51 4.01 3.81 2x7iA1 GLY 152 HA3 -0.01 0.01 0.53 -0.51 4.01 4.03 2x7iA1 LYS 153 H 0.01 0.17 -0.18 -0.55 8.42 7.86 2x7iA1 LYS 153 HA 0.02 0.11 0.79 -0.75 4.32 4.48 2x7iA1 LYS 153 HB2 0.02 -0.13 -0.12 -0.04 1.87 1.61 2x7iA1 LYS 153 HB3 0.03 0.29 -0.10 -0.04 1.79 1.97 2x7iA1 LYS 153 HG2 0.02 -0.11 -0.15 -0.04 1.46 1.17 2x7iA1 LYS 153 HG3 0.01 0.09 -0.55 -0.04 1.46 0.97 2x7iA1 LYS 153 HD2 0.01 -0.06 -0.07 -0.04 1.69 1.53 2x7iA1 LYS 153 HD3 0.02 0.13 -0.05 -0.04 1.68 1.74 2x7iA1 LYS 153 HE2 0.01 -0.07 0.00 -0.04 2.99 2.89 2x7iA1 LYS 153 HE3 0.01 -0.09 0.03 -0.04 2.99 2.90 2x7iA1 PRO 154 HA 0.03 0.20 0.75 -0.51 4.44 4.91 2x7iA1 PRO 154 HB2 0.05 -0.08 -0.05 -0.04 2.28 2.16 2x7iA1 PRO 154 HB3 0.03 0.03 0.08 -0.04 2.02 2.12 2x7iA1 PRO 154 HG2 0.01 0.10 -0.02 -0.04 2.03 2.09 2x7iA1 PRO 154 HG3 0.02 -0.04 0.06 -0.04 2.03 2.03 2x7iA1 PRO 154 HD2 0.03 0.21 -0.16 -0.04 3.68 3.72 2x7iA1 PRO 154 HD3 0.02 0.01 0.11 -0.04 3.65 3.75 2x7iA1 VAL 155 H 0.03 0.47 0.33 -0.55 8.24 8.52 2x7iA1 VAL 155 HA 0.14 0.25 1.03 -0.75 4.13 4.80 2x7iA1 VAL 155 HB -0.04 -0.11 0.09 -0.04 2.12 2.03 2x7iA1 VAL 155 HG13 0.12 -0.01 -0.22 -0.04 0.97 0.82 2x7iA1 VAL 155 HG23 0.05 0.03 -0.21 -0.04 0.95 0.78 2x7iA1 TRP 156 H 0.33 0.74 0.31 -0.55 7.97 8.79 2x7iA1 TRP 156 HA 0.03 0.26 1.02 -0.75 4.62 5.18 2x7iA1 TRP 156 HB2 0.04 -0.00 -0.05 -0.04 3.23 3.17 2x7iA1 TRP 156 HB3 0.08 -0.02 0.09 -0.04 3.23 3.34 2x7iA1 TRP 156 HD1 0.03 0.15 0.03 -0.04 7.22 7.39 2x7iA1 TRP 156 HE1 0.01 -0.03 -0.22 -0.04 10.20 9.92 2x7iA1 TRP 156 HE3 0.09 -0.01 -0.11 -0.04 7.59 7.52 2x7iA1 TRP 156 HZ2 0.09 -0.02 -0.08 -0.04 7.44 7.38 2x7iA1 TRP 156 HZ3 0.11 0.01 -0.10 -0.04 7.13 7.11 2x7iA1 TRP 156 HH2 0.17 -0.00 -0.08 -0.04 7.19 7.23 2x7iA1 PHE 157 H 0.23 0.59 0.37 -0.55 8.34 8.98 2x7iA1 PHE 157 HA -0.32 0.16 0.98 -0.75 4.62 4.68 2x7iA1 PHE 157 HB2 -0.05 -0.10 0.21 -0.04 3.15 3.17 2x7iA1 PHE 157 HB3 -0.17 0.17 -0.03 -0.04 3.06 2.98 2x7iA1 PHE 157 HD2 -0.03 0.17 -0.36 -0.04 7.28 7.02 2x7iA1 PHE 157 HE2 0.06 -0.04 -0.37 -0.04 7.38 6.99 2x7iA1 PHE 157 HZ 0.06 -0.09 -0.18 -0.04 7.32 7.07 2x7iA1 GLN 158 H -0.63 0.69 0.16 -0.55 8.47 8.14 2x7iA1 GLN 158 HA -0.18 0.02 0.44 -0.75 4.36 3.89 2x7iA1 GLN 158 HB2 -0.45 0.05 -0.30 -0.04 2.15 1.41 2x7iA1 GLN 158 HB3 -0.92 -0.02 -0.06 -0.04 2.02 0.98 2x7iA1 GLN 158 HG2 0.19 -0.01 -0.09 -0.04 2.40 2.45 2x7iA1 GLN 158 HG3 -0.05 -0.02 -0.11 -0.04 2.39 2.17 2x7iA1 GLN 158 HE21 0.11 0.38 0.09 -0.04 6.97 7.52 2x7iA1 GLN 158 HE22 0.06 -0.06 -0.01 -0.04 7.69 7.64 2x7iA1 LYS 159 H -0.17 0.13 0.02 -0.55 8.42 7.85 2x7iA1 LYS 159 HA -0.15 0.09 0.37 -0.75 4.32 3.87 2x7iA1 LYS 159 HB2 -0.12 0.09 -0.21 -0.04 1.87 1.59 2x7iA1 LYS 159 HB3 -0.06 -0.03 0.20 -0.04 1.79 1.86 2x7iA1 LYS 159 HG2 -0.04 0.04 0.05 -0.04 1.46 1.47 2x7iA1 LYS 159 HG3 -0.03 -0.03 -0.05 -0.04 1.46 1.31 2x7iA1 LYS 159 HD2 0.05 0.01 -0.05 -0.04 1.69 1.66 2x7iA1 LYS 159 HD3 0.02 0.00 0.01 -0.04 1.68 1.67 2x7iA1 LYS 159 HE2 0.00 0.01 0.01 -0.04 2.99 2.96 2x7iA1 LYS 159 HE3 0.03 -0.00 -0.01 -0.04 2.99 2.96 2x7iA1 GLY 160 H -0.08 0.11 0.22 -0.55 8.43 8.13 2x7iA1 GLY 160 HA2 -0.28 0.15 0.73 -0.51 4.01 4.10 2x7iA1 GLY 160 HA3 -0.05 -0.01 0.36 -0.51 4.01 3.81 2x7iA1 HIS 161 H -0.38 0.63 -0.03 -0.55 8.41 8.08 2x7iA1 HIS 161 HA 0.09 0.14 0.74 -0.75 4.63 4.85 2x7iA1 HIS 161 HB2 -0.10 0.02 0.10 -0.04 3.26 3.23 2x7iA1 HIS 161 HB3 -0.07 0.02 -0.12 -0.04 3.20 2.99 2x7iA1 HIS 161 HD2 -0.11 -0.11 -0.05 -0.04 6.97 6.65 2x7iA1 HIS 161 HE1 -0.99 -0.01 -0.14 -0.04 7.75 6.57 2x7iA1 ALA 162 H 0.05 0.27 0.19 -0.55 8.40 8.37 2x7iA1 ALA 162 HA -0.20 0.25 0.82 -0.75 4.34 4.46 2x7iA1 ALA 162 HB3 -0.09 -0.02 -0.02 -0.04 1.41 1.25 2x7iA1 GLU 163 H 0.09 0.66 0.34 -0.55 8.60 9.14 2x7iA1 GLU 163 HA 0.09 0.16 0.87 -0.75 4.29 4.66 2x7iA1 GLU 163 HB2 0.42 -0.03 -0.08 -0.04 2.09 2.36 2x7iA1 GLU 163 HB3 0.21 0.07 -0.00 -0.04 1.99 2.22 2x7iA1 GLU 163 HG2 -0.01 -0.10 -0.44 -0.04 2.34 1.76 2x7iA1 GLU 163 HG3 0.25 0.01 -0.14 -0.04 2.34 2.42 2x7iA1 THR 164 H 0.11 0.20 0.15 -0.55 8.28 8.19 2x7iA1 THR 164 HA 0.12 0.20 1.02 -0.75 4.39 4.97 2x7iA1 THR 164 HB 0.06 -0.06 0.15 -0.04 4.32 4.43 2x7iA1 THR 164 HG23 0.05 0.08 -0.14 -0.04 1.22 1.16 2x7iA1 LEU 165 H 0.11 0.60 0.14 -0.55 8.37 8.67 2x7iA1 LEU 165 HA 0.08 0.04 0.52 -0.75 4.35 4.24 2x7iA1 LEU 165 HB2 0.04 0.10 0.02 -0.04 1.64 1.76 2x7iA1 LEU 165 HB3 0.00 -0.05 0.13 -0.04 1.64 1.68 2x7iA1 LEU 165 HG 0.16 -0.02 -0.18 -0.04 1.64 1.57 2x7iA1 LEU 165 HD13 -0.06 -0.01 -0.07 -0.04 0.93 0.75 2x7iA1 LEU 165 HD23 0.19 -0.02 -0.18 -0.04 0.89 0.84 2x7iA1 LYS 166 H 0.01 0.06 0.14 -0.55 8.42 8.07 2x7iA1 LYS 166 HA 0.03 0.10 0.66 -0.75 4.32 4.36 2x7iA1 LYS 166 HB2 0.03 0.03 0.11 -0.04 1.87 1.99 2x7iA1 LYS 166 HB3 0.04 0.01 0.13 -0.04 1.79 1.92 2x7iA1 LYS 166 HG2 0.03 0.00 0.06 -0.04 1.46 1.51 2x7iA1 LYS 166 HG3 0.02 -0.04 0.01 -0.04 1.46 1.41 2x7iA1 LYS 166 HD2 0.02 -0.03 0.04 -0.04 1.69 1.68 2x7iA1 LYS 166 HD3 0.01 0.05 0.07 -0.04 1.68 1.77 2x7iA1 LYS 166 HE2 0.04 0.03 0.04 -0.04 2.99 3.06 2x7iA1 LYS 166 HE3 0.03 -0.02 0.03 -0.04 2.99 2.99 2x7iA1 THR 167 H 0.02 0.05 0.13 -0.55 8.28 7.94 2x7iA1 THR 167 HA 0.02 0.08 0.39 -0.75 4.39 4.12 2x7iA1 THR 167 HB 0.01 -0.07 0.10 -0.04 4.32 4.32 2x7iA1 THR 167 HG23 -0.00 0.04 -0.08 -0.04 1.22 1.13 2x7iA1 LEU 168 H 0.01 0.11 0.20 -0.55 8.37 8.14 2x7iA1 LEU 168 HA 0.04 0.05 0.41 -0.75 4.35 4.09 2x7iA1 LEU 168 HB2 0.02 -0.02 0.14 -0.04 1.64 1.73 2x7iA1 LEU 168 HB3 0.01 -0.00 0.11 -0.04 1.64 1.71 2x7iA1 LEU 168 HG 0.02 0.09 -0.12 -0.04 1.64 1.59 2x7iA1 LEU 168 HD13 0.02 -0.01 -0.02 -0.04 0.93 0.88 2x7iA1 LEU 168 HD23 0.03 -0.03 -0.05 -0.04 0.89 0.80 2x7iA1 SER 169 H 0.11 0.18 0.08 -0.55 8.46 8.28 2x7iA1 SER 169 HA -0.04 0.12 0.54 -0.75 4.49 4.35 2x7iA1 SER 169 HB2 -0.05 0.09 -0.21 -0.04 3.95 3.74 2x7iA1 SER 169 HB3 -0.14 -0.01 0.13 -0.04 3.93 3.88 2x7iA1 LEU 170 H -0.04 0.71 -0.00 -0.55 8.37 8.49 2x7iA1 LEU 170 HA 0.05 0.18 0.69 -0.75 4.35 4.51 2x7iA1 LEU 170 HB2 0.01 -0.01 -0.02 -0.04 1.64 1.58 2x7iA1 LEU 170 HB3 0.12 -0.06 -0.15 -0.04 1.64 1.51 2x7iA1 LEU 170 HG 0.07 -0.01 -0.37 -0.04 1.64 1.28 2x7iA1 LEU 170 HD13 0.07 -0.01 -0.14 -0.04 0.93 0.81 2x7iA1 LEU 170 HD23 0.10 0.03 -0.17 -0.04 0.89 0.82 2x7iA1 ASP 171 H -0.06 0.24 0.04 -0.55 8.40 8.07 2x7iA1 ASP 171 HA -0.19 0.00 0.59 -0.75 4.63 4.27 2x7iA1 ASP 171 HB2 -0.07 0.09 0.14 -0.04 2.71 2.82 2x7iA1 ASP 171 HB3 -0.07 -0.05 0.28 -0.04 2.70 2.81 2x7iA1 GLY 172 H -0.42 0.33 0.26 -0.55 8.43 8.06 2x7iA1 GLY 172 HA2 -0.38 0.23 0.42 -0.51 4.01 3.76 2x7iA1 GLY 172 HA3 -1.60 0.05 0.36 -0.51 4.01 2.31 2x7iA1 TYR 173 H 0.03 0.75 0.33 -0.55 8.29 8.85 2x7iA1 TYR 173 HA -0.01 0.23 1.03 -0.75 4.56 5.06 2x7iA1 TYR 173 HB2 0.01 -0.02 -0.14 -0.04 3.06 2.88 2x7iA1 TYR 173 HB3 0.04 0.01 -0.11 -0.04 2.98 2.88 2x7iA1 TYR 173 HD2 -0.04 0.06 -0.41 -0.04 7.15 6.71 2x7iA1 TYR 173 HE2 -0.04 0.06 -0.07 -0.04 6.85 6.76 2x7iA1 MET 174 H 0.18 0.63 0.29 -0.55 8.47 9.01 2x7iA1 MET 174 HA 0.18 0.33 1.02 -0.75 4.52 5.30 2x7iA1 MET 174 HB2 0.14 -0.01 -0.15 -0.04 2.15 2.09 2x7iA1 MET 174 HB3 0.14 -0.03 0.07 -0.04 2.03 2.17 2x7iA1 MET 174 HG2 0.16 -0.02 -0.38 -0.04 2.63 2.34 2x7iA1 MET 174 HG3 0.21 0.05 -0.16 -0.04 2.56 2.61 2x7iA1 MET 174 HE3 0.08 -0.01 -0.14 -0.04 2.10 1.98 2x7iA1 VAL 175 H 0.16 0.69 0.31 -0.55 8.24 8.86 2x7iA1 VAL 175 HA 0.20 0.22 1.03 -0.75 4.13 4.82 2x7iA1 VAL 175 HB 0.11 -0.06 0.14 -0.04 2.12 2.28 2x7iA1 VAL 175 HG13 0.11 0.01 -0.20 -0.04 0.97 0.86 2x7iA1 VAL 175 HG23 0.10 -0.01 -0.01 -0.04 0.95 1.00 2x7iA1 VAL 176 H 0.30 0.65 0.34 -0.55 8.24 8.98 2x7iA1 VAL 176 HA 0.14 0.25 0.96 -0.75 4.13 4.73 2x7iA1 VAL 176 HB 0.48 -0.06 0.12 -0.04 2.12 2.61 2x7iA1 VAL 176 HG13 -0.09 -0.01 -0.18 -0.04 0.97 0.65 2x7iA1 VAL 176 HG23 -0.03 0.00 -0.18 -0.04 0.95 0.71 2x7iA1 ILE 177 H 0.15 0.78 0.40 -0.55 8.25 9.02 2x7iA1 ILE 177 HA 0.16 0.27 1.12 -0.75 4.18 4.98 2x7iA1 ILE 177 HB 0.08 -0.09 0.12 -0.04 1.89 1.96 2x7iA1 ILE 177 HG12 0.06 0.06 -0.14 -0.04 1.49 1.43 2x7iA1 ILE 177 HG13 0.11 -0.10 -0.47 -0.04 1.21 0.71 2x7iA1 ILE 177 HG23 0.05 0.01 -0.23 -0.04 0.93 0.72 2x7iA1 ILE 177 HD13 0.05 -0.00 -0.15 -0.04 0.88 0.73 2x7iA1 ASP 178 H 0.16 0.77 0.34 -0.55 8.40 9.12 2x7iA1 ASP 178 HA 0.16 0.22 0.93 -0.75 4.63 5.19 2x7iA1 ASP 178 HB2 0.50 0.01 0.05 -0.04 2.71 3.22 2x7iA1 ASP 178 HB3 0.28 0.02 0.20 -0.04 2.70 3.15 2x7iA1 THR 179 H 0.06 0.30 0.17 -0.55 8.28 8.25 2x7iA1 THR 179 HA 0.02 0.06 0.67 -0.75 4.39 4.38 2x7iA1 THR 179 HB 0.02 0.01 0.13 -0.04 4.32 4.44 2x7iA1 THR 179 HG23 0.04 -0.01 -0.03 -0.04 1.22 1.18 2x7iA1 GLY 180 H 0.07 -0.02 -0.11 -0.55 8.43 7.82 2x7iA1 GLY 180 HA2 0.10 -0.01 0.25 -0.51 4.01 3.84 2x7iA1 GLY 180 HA3 0.02 0.16 0.32 -0.51 4.01 3.99 2x7iA1 VAL 181 H 0.02 0.16 0.08 -0.55 8.24 7.95 2x7iA1 VAL 181 HA 0.00 0.12 0.24 -0.75 4.13 3.73 2x7iA1 VAL 181 HB 0.01 0.03 -0.00 -0.04 2.12 2.12 2x7iA1 VAL 181 HG13 0.01 0.03 0.44 -0.04 0.97 1.41 2x7iA1 VAL 181 HG23 0.03 0.00 -0.11 -0.04 0.95 0.84 2x7iA1 SER 184 HA 0.01 -0.01 0.28 -0.75 4.49 4.01 2x7iA1 SER 184 HB2 0.00 0.03 -0.02 -0.04 3.95 3.92 2x7iA1 SER 184 HB3 0.00 0.02 0.24 -0.04 3.93 4.15 2x7iA1 THR 185 H 0.01 0.21 0.10 -0.55 8.28 8.05 2x7iA1 THR 185 HA 0.02 -0.02 0.37 -0.75 4.39 4.01 2x7iA1 THR 185 HB 0.02 0.18 0.43 -0.04 4.32 4.91 2x7iA1 THR 185 HG23 0.04 -0.03 0.04 -0.04 1.22 1.22 2x7iA1 ARG 186 H 0.01 0.17 -0.55 -0.55 8.46 7.53 2x7iA1 ARG 186 HA 0.01 0.09 0.70 -0.75 4.34 4.38 2x7iA1 ARG 186 HB2 -0.01 0.02 0.01 -0.04 1.90 1.88 2x7iA1 ARG 186 HB3 -0.01 0.00 0.05 -0.04 1.80 1.80 2x7iA1 ARG 186 HG2 0.00 0.08 -0.02 -0.04 1.67 1.70 2x7iA1 ARG 186 HG3 0.00 -0.00 0.00 -0.04 1.67 1.63 2x7iA1 ARG 186 HD2 0.01 -0.02 -0.05 -0.04 3.22 3.13 2x7iA1 ARG 186 HD3 0.02 -0.07 -0.42 -0.04 3.22 2.71 2x7iA1 GLN 187 H -0.01 0.07 0.14 -0.55 8.47 8.11 2x7iA1 GLN 187 HA -0.01 0.05 0.15 -0.75 4.36 3.80 2x7iA1 GLN 187 HB2 -0.04 -0.04 0.06 -0.04 2.15 2.08 2x7iA1 GLN 187 HB3 -0.03 0.05 -0.07 -0.04 2.02 1.92 2x7iA1 GLN 187 HG2 0.01 -0.06 0.04 -0.04 2.40 2.34 2x7iA1 GLN 187 HG3 0.00 0.10 -0.04 -0.04 2.39 2.41 2x7iA1 GLN 187 HE21 0.04 -0.07 -0.05 -0.04 6.97 6.85 2x7iA1 GLN 187 HE22 0.03 0.02 -0.01 -0.04 7.69 7.68 2x7iA1 ALA 188 H -0.04 0.62 0.25 -0.55 8.40 8.69 2x7iA1 ALA 188 HA -0.11 0.11 0.60 -0.75 4.34 4.19 2x7iA1 ALA 188 HB3 -0.06 -0.03 0.12 -0.04 1.41 1.40 2x7iA1 VAL 189 H -0.18 0.51 0.02 -0.55 8.24 8.04 2x7iA1 VAL 189 HA -0.51 0.27 0.81 -0.75 4.13 3.95 2x7iA1 VAL 189 HB -0.19 -0.12 0.03 -0.04 2.12 1.79 2x7iA1 VAL 189 HG13 -0.13 -0.01 -0.24 -0.04 0.97 0.55 2x7iA1 VAL 189 HG23 -0.13 0.03 -0.09 -0.04 0.95 0.72 2x7iA1 HIS 190 H -0.23 0.39 0.19 -0.55 8.41 8.21 2x7iA1 HIS 190 HA -0.09 0.21 0.70 -0.75 4.63 4.69 2x7iA1 HIS 190 HB2 -0.06 0.15 0.14 -0.04 3.26 3.45 2x7iA1 HIS 190 HB3 -0.07 -0.02 0.05 -0.04 3.20 3.12 2x7iA1 HIS 190 HD2 -0.44 0.01 -0.19 -0.04 6.97 6.30 2x7iA1 HIS 190 HE1 -0.06 -0.06 -0.04 -0.04 7.75 7.55 2x7iA1 PRO 199 HA 0.03 0.06 0.25 -0.51 4.44 4.27 2x7iA1 PRO 199 HB2 0.07 -0.00 0.22 -0.04 2.28 2.53 2x7iA1 PRO 199 HB3 0.04 0.08 0.21 -0.04 2.02 2.30 2x7iA1 PRO 199 HG2 0.16 -0.22 0.06 -0.04 2.03 1.98 2x7iA1 PRO 199 HG3 0.09 0.10 0.07 -0.04 2.03 2.25 2x7iA1 PRO 199 HD2 0.05 -0.15 0.14 -0.04 3.68 3.68 2x7iA1 PRO 199 HD3 0.04 0.10 0.09 -0.04 3.65 3.84 2x7iA1 GLN 200 H 0.04 0.18 0.16 -0.55 8.47 8.31 2x7iA1 GLN 200 HA 0.02 -0.06 0.43 -0.75 4.36 3.99 2x7iA1 GLN 200 HB2 0.02 -0.03 -0.10 -0.04 2.15 2.01 2x7iA1 GLN 200 HB3 0.03 0.34 0.35 -0.04 2.02 2.70 2x7iA1 GLN 200 HG2 0.03 -0.04 0.21 -0.04 2.40 2.56 2x7iA1 GLN 200 HG3 0.02 -0.09 0.15 -0.04 2.39 2.43 2x7iA1 GLN 200 HE21 0.01 0.03 0.03 -0.04 6.97 7.00 2x7iA1 GLN 200 HE22 0.02 -0.07 0.05 -0.04 7.69 7.65 2x7iA1 TYR 201 H 0.17 0.15 -0.55 -0.55 8.29 7.51 2x7iA1 TYR 201 HA 0.03 0.17 0.61 -0.75 4.56 4.62 2x7iA1 TYR 201 HB2 0.01 0.14 0.14 -0.04 3.06 3.31 2x7iA1 TYR 201 HB3 0.01 -0.04 0.07 -0.04 2.98 2.99 2x7iA1 TYR 201 HD2 0.04 0.02 -0.03 -0.04 7.15 7.14 2x7iA1 TYR 201 HE2 0.10 0.19 0.04 -0.04 6.85 7.13 2x7iA1 MET 202 H 0.02 0.06 -0.20 -0.55 8.47 7.80 2x7iA1 MET 202 HA -0.21 0.11 0.43 -0.75 4.52 4.09 2x7iA1 MET 202 HB2 -0.04 -0.03 0.07 -0.04 2.15 2.12 2x7iA1 MET 202 HB3 -0.07 0.06 -0.02 -0.04 2.03 1.95 2x7iA1 MET 202 HG2 0.03 -0.04 0.05 -0.04 2.63 2.64 2x7iA1 MET 202 HG3 -0.01 0.07 0.03 -0.04 2.56 2.61 2x7iA1 MET 202 HE3 -0.06 -0.00 0.03 -0.04 2.10 2.02 2x7iA1 SER 203 H -0.09 0.20 -0.23 -0.55 8.46 7.79 2x7iA1 SER 203 HA -0.31 0.06 0.52 -0.75 4.49 4.02 2x7iA1 SER 203 HB2 -0.23 0.02 0.04 -0.04 3.95 3.75 2x7iA1 SER 203 HB3 -0.09 -0.01 0.10 -0.04 3.93 3.89 2x7iA1 HIS 204 H -0.08 0.26 -0.28 -0.55 8.41 7.77 2x7iA1 HIS 204 HA -0.08 0.07 0.49 -0.75 4.63 4.36 2x7iA1 HIS 204 HB2 -0.01 0.11 0.07 -0.04 3.26 3.38 2x7iA1 HIS 204 HB3 -0.15 0.15 0.14 -0.04 3.20 3.30 2x7iA1 HIS 204 HD2 0.09 0.14 -0.07 -0.04 6.97 7.10 2x7iA1 HIS 204 HE1 0.03 0.13 0.06 -0.04 7.75 7.93 2x7iA1 VAL 205 H -0.37 0.43 -0.15 -0.55 8.24 7.61 2x7iA1 VAL 205 HA -0.34 -0.01 0.47 -0.75 4.13 3.50 2x7iA1 VAL 205 HB -0.29 0.10 0.10 -0.04 2.12 1.99 2x7iA1 VAL 205 HG13 -0.14 -0.02 -0.00 -0.04 0.97 0.77 2x7iA1 VAL 205 HG23 -0.74 0.10 0.06 -0.04 0.95 0.33 2x7iA1 LYS 206 H -0.26 0.53 -0.12 -0.55 8.42 8.01 2x7iA1 LYS 206 HA -0.11 0.03 0.58 -0.75 4.32 4.06 2x7iA1 LYS 206 HB2 -0.14 0.03 0.15 -0.04 1.87 1.86 2x7iA1 LYS 206 HB3 -0.32 0.10 0.24 -0.04 1.79 1.76 2x7iA1 LYS 206 HG2 0.00 0.01 -0.15 -0.04 1.46 1.28 2x7iA1 LYS 206 HG3 -0.04 -0.04 0.06 -0.04 1.46 1.40 2x7iA1 LYS 206 HD2 -0.06 -0.01 0.02 -0.04 1.69 1.60 2x7iA1 LYS 206 HD3 -0.05 -0.00 0.02 -0.04 1.68 1.60 2x7iA1 LYS 206 HE2 0.04 -0.00 -0.01 -0.04 2.99 2.98 2x7iA1 LYS 206 HE3 0.00 -0.01 0.01 -0.04 2.99 2.94 2x7iA1 HIS 207 H -0.33 0.49 -0.26 -0.55 8.41 7.76 2x7iA1 HIS 207 HA -0.04 0.01 0.34 -0.75 4.63 4.19 2x7iA1 HIS 207 HB2 -0.05 0.10 0.15 -0.04 3.26 3.42 2x7iA1 HIS 207 HB3 -0.01 -0.07 0.04 -0.04 3.20 3.11 2x7iA1 HIS 207 HD2 -0.02 -0.07 -0.07 -0.04 6.97 6.76 2x7iA1 HIS 207 HE1 0.01 -0.01 -0.06 -0.04 7.75 7.65 2x7iA1 ILE 208 H -0.19 0.55 -0.07 -0.55 8.25 7.99 2x7iA1 ILE 208 HA -0.04 0.00 0.44 -0.75 4.18 3.82 2x7iA1 ILE 208 HB -0.09 -0.10 0.08 -0.04 1.89 1.73 2x7iA1 ILE 208 HG12 -0.19 -0.06 0.02 -0.04 1.49 1.22 2x7iA1 ILE 208 HG13 -0.15 0.22 0.08 -0.04 1.21 1.32 2x7iA1 ILE 208 HG23 -0.48 0.12 0.06 -0.04 0.93 0.60 2x7iA1 ILE 208 HD13 -0.04 -0.04 -0.26 -0.04 0.88 0.51 2x7iA1 GLY 209 H -0.06 0.42 -0.40 -0.55 8.43 7.84 2x7iA1 GLY 209 HA2 0.01 -0.03 0.47 -0.51 4.01 3.95 2x7iA1 GLY 209 HA3 -0.01 0.16 0.33 -0.51 4.01 3.99 2x7iA1 LYS 210 H 0.03 0.35 -0.08 -0.55 8.42 8.17 2x7iA1 LYS 210 HA 0.05 0.03 0.56 -0.75 4.32 4.21 2x7iA1 LYS 210 HB2 0.03 -0.03 0.04 -0.04 1.87 1.86 2x7iA1 LYS 210 HB3 0.04 0.00 0.11 -0.04 1.79 1.90 2x7iA1 LYS 210 HG2 0.06 0.06 0.18 -0.04 1.46 1.72 2x7iA1 LYS 210 HG3 0.03 0.06 0.08 -0.04 1.46 1.59 2x7iA1 LYS 210 HD2 -0.00 -0.02 -0.00 -0.04 1.69 1.62 2x7iA1 LYS 210 HD3 0.02 -0.02 0.02 -0.04 1.68 1.66 2x7iA1 LYS 210 HE2 0.04 -0.01 0.03 -0.04 2.99 3.01 2x7iA1 LYS 210 HE3 -0.03 -0.01 -0.00 -0.04 2.99 2.91 2x7iA1 LEU 211 H 0.03 0.42 -0.19 -0.55 8.37 8.08 2x7iA1 LEU 211 HA 0.02 0.01 0.50 -0.75 4.35 4.13 2x7iA1 LEU 211 HB2 0.01 0.05 0.15 -0.04 1.64 1.81 2x7iA1 LEU 211 HB3 0.03 -0.04 0.02 -0.04 1.64 1.61 2x7iA1 LEU 211 HG 0.02 0.12 0.01 -0.04 1.64 1.75 2x7iA1 LEU 211 HD13 0.04 -0.01 -0.12 -0.04 0.93 0.81 2x7iA1 LEU 211 HD23 0.02 -0.01 -0.01 -0.04 0.89 0.85 2x7iA1 VAL 212 H 0.04 0.77 -0.11 -0.55 8.24 8.40 2x7iA1 VAL 212 HA 0.05 -0.01 0.50 -0.75 4.13 3.92 2x7iA1 VAL 212 HB 0.12 0.19 0.11 -0.04 2.12 2.49 2x7iA1 VAL 212 HG13 0.30 -0.04 -0.16 -0.04 0.97 1.03 2x7iA1 VAL 212 HG23 0.05 0.03 -0.26 -0.04 0.95 0.73 2x7iA1 LEU 213 H 0.09 0.38 -0.26 -0.55 8.37 8.03 2x7iA1 LEU 213 HA 0.17 0.04 0.44 -0.75 4.35 4.25 2x7iA1 LEU 213 HB2 0.17 0.03 0.12 -0.04 1.64 1.92 2x7iA1 LEU 213 HB3 0.08 0.17 0.20 -0.04 1.64 2.05 2x7iA1 LEU 213 HG 0.08 -0.01 -0.17 -0.04 1.64 1.50 2x7iA1 LEU 213 HD13 0.29 -0.02 0.02 -0.04 0.93 1.18 2x7iA1 LEU 213 HD23 0.11 -0.00 -0.01 -0.04 0.89 0.95 2x7iA1 ARG 214 H 0.01 0.48 -0.05 -0.55 8.46 8.34 2x7iA1 ARG 214 HA -0.04 0.04 0.52 -0.75 4.34 4.11 2x7iA1 ARG 214 HB2 -0.00 0.09 0.10 -0.04 1.90 2.05 2x7iA1 ARG 214 HB3 -0.01 -0.05 0.01 -0.04 1.80 1.71 2x7iA1 ARG 214 HG2 0.00 -0.03 0.02 -0.04 1.67 1.63 2x7iA1 ARG 214 HG3 0.01 0.10 0.07 -0.04 1.67 1.81 2x7iA1 ARG 214 HD2 0.01 -0.01 -0.03 -0.04 3.22 3.14 2x7iA1 ARG 214 HD3 0.01 0.01 -0.06 -0.04 3.22 3.14 2x7iA1 ALA 215 H -0.04 0.43 -0.37 -0.55 8.40 7.87 2x7iA1 ALA 215 HA -0.05 -0.02 0.40 -0.75 4.34 3.92 2x7iA1 ALA 215 HB3 -0.01 0.04 0.06 -0.04 1.41 1.46 2x7iA1 SER 216 H -0.33 0.43 -0.33 -0.55 8.46 7.70 2x7iA1 SER 216 HA -0.48 0.03 0.42 -0.75 4.49 3.70 2x7iA1 SER 216 HB2 -1.72 -0.04 -0.02 -0.04 3.95 2.13 2x7iA1 SER 216 HB3 -1.86 0.05 0.07 -0.04 3.93 2.16 2x7iA1 ASP 217 H -0.28 0.34 -0.16 -0.55 8.40 7.76 2x7iA1 ASP 217 HA -0.26 0.06 0.46 -0.75 4.63 4.13 2x7iA1 ASP 217 HB2 -0.07 0.09 0.14 -0.04 2.71 2.83 2x7iA1 ASP 217 HB3 0.07 -0.01 -0.04 -0.04 2.70 2.68 2x7iA1 VAL 218 H -0.09 0.58 -0.09 -0.55 8.24 8.08 2x7iA1 VAL 218 HA -0.01 -0.01 0.37 -0.75 4.13 3.74 2x7iA1 VAL 218 HB -0.06 0.10 0.12 -0.04 2.12 2.23 2x7iA1 VAL 218 HG13 -0.03 0.01 -0.19 -0.04 0.97 0.72 2x7iA1 VAL 218 HG23 -0.02 -0.01 -0.05 -0.04 0.95 0.83 2x7iA1 ILE 219 H -0.15 0.52 -0.38 -0.55 8.25 7.69 2x7iA1 ILE 219 HA -0.07 -0.02 0.50 -0.75 4.18 3.84 2x7iA1 ILE 219 HB -0.15 0.16 0.15 -0.04 1.89 2.01 2x7iA1 ILE 219 HG12 -0.01 -0.05 -0.05 -0.04 1.49 1.34 2x7iA1 ILE 219 HG13 -0.04 -0.09 -0.08 -0.04 1.21 0.96 2x7iA1 ILE 219 HG23 -0.07 -0.01 -0.16 -0.04 0.93 0.64 2x7iA1 ILE 219 HD13 -0.03 0.03 -0.10 -0.04 0.88 0.73 2x7iA1 GLU 220 H -0.30 0.53 -0.03 -0.55 8.60 8.25 2x7iA1 GLU 220 HA -0.33 0.03 0.48 -0.75 4.29 3.71 2x7iA1 GLU 220 HB2 -0.63 0.07 0.18 -0.04 2.09 1.67 2x7iA1 GLU 220 HB3 -0.56 -0.05 0.06 -0.04 1.99 1.40 2x7iA1 GLU 220 HG2 -0.20 -0.08 0.06 -0.04 2.34 2.09 2x7iA1 GLU 220 HG3 -0.27 0.06 0.10 -0.04 2.34 2.18 2x7iA1 HIS 221 H -0.29 0.29 -0.49 -0.55 8.41 7.38 2x7iA1 HIS 221 HA -0.24 0.18 0.82 -0.75 4.63 4.63 2x7iA1 HIS 221 HB2 -0.08 -0.02 0.01 -0.04 3.26 3.14 2x7iA1 HIS 221 HB3 -0.05 -0.05 0.12 -0.04 3.20 3.18 2x7iA1 HIS 221 HD2 -0.08 -0.06 -0.11 -0.04 6.97 6.67 2x7iA1 HIS 221 HE1 -0.04 -0.02 -0.05 -0.04 7.75 7.60 2x7iA1 HIS 222 H -0.31 0.30 -0.28 -0.55 8.41 7.58 2x7iA1 HIS 222 HA 0.01 0.10 0.40 -0.75 4.63 4.39 2x7iA1 HIS 222 HB2 0.02 0.05 -0.01 -0.04 3.26 3.28 2x7iA1 HIS 222 HB3 0.00 -0.06 0.22 -0.04 3.20 3.32 2x7iA1 HIS 222 HD2 0.03 -0.04 -0.12 -0.04 6.97 6.79 2x7iA1 HIS 222 HE1 -0.02 0.01 0.03 -0.04 7.75 7.72 2x7iA1 LYS 223 H 0.04 0.61 0.03 -0.55 8.42 8.54 2x7iA1 LYS 223 HA 0.09 0.13 0.80 -0.75 4.32 4.59 2x7iA1 LYS 223 HB2 0.05 0.18 -0.05 -0.04 1.87 2.00 2x7iA1 LYS 223 HB3 0.02 -0.07 0.19 -0.04 1.79 1.89 2x7iA1 LYS 223 HG2 0.02 -0.39 -0.04 -0.04 1.46 1.00 2x7iA1 LYS 223 HG3 0.03 0.11 0.03 -0.04 1.46 1.59 2x7iA1 LYS 223 HD2 0.00 -0.07 0.01 -0.04 1.69 1.59 2x7iA1 LYS 223 HD3 0.00 0.02 -0.01 -0.04 1.68 1.65 2x7iA1 LYS 223 HE2 -0.01 0.01 -0.02 -0.04 2.99 2.93 2x7iA1 LYS 223 HE3 0.02 0.11 -0.03 -0.04 2.99 3.05 2x7iA1 PHE 224 H 0.20 0.31 0.18 -0.55 8.34 8.47 2x7iA1 PHE 224 HA -0.06 0.09 0.32 -0.75 4.62 4.22 2x7iA1 PHE 224 HB2 -0.02 -0.02 -0.01 -0.04 3.15 3.06 2x7iA1 PHE 224 HB3 -0.02 0.02 0.12 -0.04 3.06 3.14 2x7iA1 PHE 224 HD2 -0.04 -0.01 -0.12 -0.04 7.28 7.06 2x7iA1 PHE 224 HE2 -0.04 -0.02 -0.20 -0.04 7.38 7.08 2x7iA1 PHE 224 HZ -0.01 0.04 -0.10 -0.04 7.32 7.21 2x7iA1 GLU 225 H 0.07 0.16 0.01 -0.55 8.60 8.30 2x7iA1 GLU 225 HA -0.19 0.10 0.47 -0.75 4.29 3.92 2x7iA1 GLU 225 HB2 -0.03 0.05 0.01 -0.04 2.09 2.08 2x7iA1 GLU 225 HB3 0.01 0.06 0.11 -0.04 1.99 2.13 2x7iA1 GLU 225 HG2 0.02 0.09 0.05 -0.04 2.34 2.46 2x7iA1 GLU 225 HG3 0.03 -0.15 0.06 -0.04 2.34 2.24 2x7iA1 ALA 226 H -0.04 0.13 -0.34 -0.55 8.40 7.60 2x7iA1 ALA 226 HA -0.05 0.07 0.43 -0.75 4.34 4.04 2x7iA1 ALA 226 HB3 -0.02 0.05 0.04 -0.04 1.41 1.44 2x7iA1 LEU 227 H -0.11 0.41 -0.18 -0.55 8.37 7.94 2x7iA1 LEU 227 HA -0.07 0.02 0.47 -0.75 4.35 4.01 2x7iA1 LEU 227 HB2 -0.09 0.08 0.02 -0.04 1.64 1.61 2x7iA1 LEU 227 HB3 -0.29 0.10 0.02 -0.04 1.64 1.43 2x7iA1 LEU 227 HG -0.54 -0.04 -0.16 -0.04 1.64 0.85 2x7iA1 LEU 227 HD13 0.07 -0.01 -0.04 -0.04 0.93 0.92 2x7iA1 LEU 227 HD23 -0.09 0.00 -0.13 -0.04 0.89 0.63 2x7iA1 ALA 228 H -0.38 0.50 -0.25 -0.55 8.40 7.72 2x7iA1 ALA 228 HA -0.34 -0.03 0.44 -0.75 4.34 3.66 2x7iA1 ALA 228 HB3 -0.33 0.08 0.05 -0.04 1.41 1.17 2x7iA1 ASP 229 H -0.10 0.54 -0.06 -0.55 8.40 8.24 2x7iA1 ASP 229 HA -0.01 0.03 0.46 -0.75 4.63 4.36 2x7iA1 ASP 229 HB2 -0.03 0.02 0.13 -0.04 2.71 2.79 2x7iA1 ASP 229 HB3 -0.03 0.16 0.23 -0.04 2.70 3.02 2x7iA1 ILE 230 H 0.00 0.63 -0.13 -0.55 8.25 8.20 2x7iA1 ILE 230 HA 0.06 -0.03 0.34 -0.75 4.18 3.79 2x7iA1 ILE 230 HB 0.08 0.09 0.14 -0.04 1.89 2.17 2x7iA1 ILE 230 HG12 0.03 -0.06 0.01 -0.04 1.49 1.42 2x7iA1 ILE 230 HG13 0.01 0.07 0.04 -0.04 1.21 1.29 2x7iA1 ILE 230 HG23 0.10 -0.02 -0.13 -0.04 0.93 0.85 2x7iA1 ILE 230 HD13 -0.00 -0.01 -0.22 -0.04 0.88 0.61 2x7iA1 PHE 231 H 0.25 0.69 -0.15 -0.55 8.34 8.57 2x7iA1 PHE 231 HA 0.02 -0.03 0.42 -0.75 4.62 4.28 2x7iA1 PHE 231 HB2 -0.04 0.15 0.17 -0.04 3.15 3.38 2x7iA1 PHE 231 HB3 -0.01 -0.07 -0.16 -0.04 3.06 2.77 2x7iA1 PHE 231 HD2 -0.01 -0.03 -0.17 -0.04 7.28 7.02 2x7iA1 PHE 231 HE2 0.01 -0.05 -0.20 -0.04 7.38 7.10 2x7iA1 PHE 231 HZ 0.01 -0.04 -0.13 -0.04 7.32 7.13 2x7iA1 ASN 232 H 0.13 0.62 -0.09 -0.55 8.53 8.64 2x7iA1 ASN 232 HA 0.12 0.06 0.51 -0.75 4.76 4.69 2x7iA1 ASN 232 HB2 0.05 0.13 0.22 -0.04 2.88 3.24 2x7iA1 ASN 232 HB3 0.06 -0.05 0.10 -0.04 2.79 2.85 2x7iA1 ASN 232 HD21 0.00 0.36 0.27 -0.04 7.03 7.62 2x7iA1 ASN 232 HD22 0.01 -0.06 -0.02 -0.04 7.74 7.63 2x7iA1 GLU 233 H 0.08 0.65 -0.03 -0.55 8.60 8.75 2x7iA1 GLU 233 HA 0.05 0.04 0.60 -0.75 4.29 4.22 2x7iA1 GLU 233 HB2 0.05 0.08 0.13 -0.04 2.09 2.31 2x7iA1 GLU 233 HB3 0.03 -0.06 0.00 -0.04 1.99 1.93 2x7iA1 GLU 233 HG2 0.02 -0.03 0.02 -0.04 2.34 2.31 2x7iA1 GLU 233 HG3 0.03 0.22 -0.03 -0.04 2.34 2.52 2x7iA1 CYS 234 H 0.09 0.66 -0.06 -0.55 8.50 8.64 2x7iA1 CYS 234 HA 0.12 0.00 0.42 -0.75 4.58 4.37 2x7iA1 CYS 234 HB2 0.04 0.25 0.27 -0.04 2.97 3.48 2x7iA1 CYS 234 HB3 0.08 0.00 0.05 -0.04 2.97 3.05 2x7iA1 HIS 235 H 0.16 0.58 -0.07 -0.55 8.41 8.55 2x7iA1 HIS 235 HA 0.02 -0.04 0.44 -0.75 4.63 4.29 2x7iA1 HIS 235 HB2 0.01 0.21 0.33 -0.04 3.26 3.77 2x7iA1 HIS 235 HB3 0.03 0.08 0.20 -0.04 3.20 3.47 2x7iA1 HIS 235 HD2 0.01 0.04 -0.09 -0.04 6.97 6.89 2x7iA1 HIS 235 HE1 0.00 -0.02 -0.06 -0.04 7.75 7.63 2x7iA1 ALA 236 H 0.09 0.57 -0.02 -0.55 8.40 8.49 2x7iA1 ALA 236 HA -0.08 0.01 0.49 -0.75 4.34 4.02 2x7iA1 ALA 236 HB3 0.02 0.03 0.14 -0.04 1.41 1.55 2x7iA1 ASP 237 H 0.05 0.58 -0.18 -0.55 8.40 8.29 2x7iA1 ASP 237 HA 0.05 0.02 0.43 -0.75 4.63 4.37 2x7iA1 ASP 237 HB2 0.10 0.08 0.13 -0.04 2.71 2.98 2x7iA1 ASP 237 HB3 0.25 0.08 0.16 -0.04 2.70 3.15 2x7iA1 LEU 238 H -0.05 0.53 -0.09 -0.55 8.37 8.21 2x7iA1 LEU 238 HA -0.70 -0.02 0.40 -0.75 4.35 3.27 2x7iA1 LEU 238 HB2 -0.39 -0.05 0.09 -0.04 1.64 1.25 2x7iA1 LEU 238 HB3 -0.23 0.14 0.19 -0.04 1.64 1.70 2x7iA1 LEU 238 HG -0.20 0.04 -0.28 -0.04 1.64 1.17 2x7iA1 LEU 238 HD13 -0.24 -0.01 -0.06 -0.04 0.93 0.58 2x7iA1 LEU 238 HD23 -0.02 -0.02 -0.02 -0.04 0.89 0.79 2x7iA1 LYS 239 H -0.24 0.54 -0.10 -0.55 8.42 8.06 2x7iA1 LYS 239 HA -0.16 0.05 0.36 -0.75 4.32 3.81 2x7iA1 LYS 239 HB2 -0.18 0.07 0.16 -0.04 1.87 1.87 2x7iA1 LYS 239 HB3 -0.13 -0.04 0.02 -0.04 1.79 1.60 2x7iA1 LYS 239 HG2 -0.36 -0.08 0.01 -0.04 1.46 1.00 2x7iA1 LYS 239 HG3 -0.77 0.15 0.00 -0.04 1.46 0.80 2x7iA1 LYS 239 HD2 -0.10 -0.04 0.00 -0.04 1.69 1.51 2x7iA1 LYS 239 HD3 -0.07 -0.06 -0.03 -0.04 1.68 1.48 2x7iA1 LYS 239 HE2 0.01 -0.02 -0.04 -0.04 2.99 2.90 2x7iA1 LYS 239 HE3 -0.10 0.06 -0.02 -0.04 2.99 2.90 2x7iA1 ALA 240 H -0.08 0.65 -0.07 -0.55 8.40 8.36 2x7iA1 ALA 240 HA -0.04 -0.01 0.51 -0.75 4.34 4.05 2x7iA1 ALA 240 HB3 -0.01 -0.00 0.11 -0.04 1.41 1.47 2x7iA1 LEU 241 H -0.06 0.33 -0.38 -0.55 8.37 7.71 2x7iA1 LEU 241 HA 0.00 0.11 0.60 -0.75 4.35 4.31 2x7iA1 LEU 241 HB2 0.00 0.08 0.09 -0.04 1.64 1.77 2x7iA1 LEU 241 HB3 0.04 -0.03 0.12 -0.04 1.64 1.72 2x7iA1 LEU 241 HG 0.07 0.04 -0.07 -0.04 1.64 1.64 2x7iA1 LEU 241 HD13 0.19 -0.04 -0.09 -0.04 0.93 0.94 2x7iA1 LEU 241 HD23 0.06 0.00 -0.03 -0.04 0.89 0.88 2x7iA1 THR 242 H -0.07 0.37 -0.09 -0.55 8.28 7.94 2x7iA1 THR 242 HA -0.03 0.12 0.87 -0.75 4.39 4.60 2x7iA1 THR 242 HB -0.05 -0.05 0.08 -0.04 4.32 4.27 2x7iA1 THR 242 HG23 0.02 -0.02 -0.18 -0.04 1.22 0.99 2x7iA1 VAL 243 H -0.07 0.11 0.14 -0.55 8.24 7.86 2x7iA1 VAL 243 HA -0.12 0.05 0.58 -0.75 4.13 3.89 2x7iA1 VAL 243 HB -0.13 -0.02 0.17 -0.04 2.12 2.10 2x7iA1 VAL 243 HG13 -0.17 0.03 -0.02 -0.04 0.97 0.77 2x7iA1 VAL 243 HG23 -0.06 0.00 0.07 -0.04 0.95 0.93 2x7iA1 SER 244 H -0.17 0.11 0.23 -0.55 8.46 8.09 2x7iA1 SER 244 HA -0.22 0.15 0.58 -0.75 4.49 4.25 2x7iA1 SER 244 HB2 -0.10 -0.01 0.06 -0.04 3.95 3.86 2x7iA1 SER 244 HB3 -0.07 -0.13 0.09 -0.04 3.93 3.78 2x7iA1 HIS 245 H -0.01 0.17 0.14 -0.55 8.41 8.16 2x7iA1 HIS 245 HA -0.04 0.21 0.93 -0.75 4.63 4.98 2x7iA1 HIS 245 HB2 -0.12 -0.05 0.11 -0.04 3.26 3.16 2x7iA1 HIS 245 HB3 -0.03 -0.03 0.02 -0.04 3.20 3.11 2x7iA1 HIS 245 HD2 -0.03 -0.02 -0.04 -0.04 6.97 6.84 2x7iA1 HIS 245 HE1 -0.21 0.04 -0.01 -0.04 7.75 7.52 2x7iA1 ASP 246 H 0.04 0.25 0.16 -0.55 8.40 8.31 2x7iA1 ASP 246 HA 0.02 0.07 0.23 -0.75 4.63 4.19 2x7iA1 ASP 246 HB2 0.03 0.01 0.14 -0.04 2.71 2.85 2x7iA1 ASP 246 HB3 0.02 0.06 0.02 -0.04 2.70 2.76 2x7iA1 LYS 247 H 0.06 0.11 -0.10 -0.55 8.42 7.94 2x7iA1 LYS 247 HA 0.03 0.12 0.34 -0.75 4.32 4.05 2x7iA1 LYS 247 HB2 0.05 -0.02 0.05 -0.04 1.87 1.92 2x7iA1 LYS 247 HB3 0.03 0.12 0.02 -0.04 1.79 1.92 2x7iA1 LYS 247 HG2 0.02 0.07 0.03 -0.04 1.46 1.54 2x7iA1 LYS 247 HG3 0.03 -0.12 0.04 -0.04 1.46 1.37 2x7iA1 LYS 247 HD2 0.04 -0.02 0.02 -0.04 1.69 1.68 2x7iA1 LYS 247 HD3 0.02 0.09 0.01 -0.04 1.68 1.76 2x7iA1 LYS 247 HE2 0.02 0.04 0.01 -0.04 2.99 3.01 2x7iA1 LYS 247 HE3 0.02 -0.06 0.01 -0.04 2.99 2.93 2x7iA1 ILE 248 H 0.07 0.11 -0.22 -0.55 8.25 7.67 2x7iA1 ILE 248 HA 0.06 0.14 0.56 -0.75 4.18 4.19 2x7iA1 ILE 248 HB 0.07 0.03 0.12 -0.04 1.89 2.07 2x7iA1 ILE 248 HG12 0.19 0.06 -0.00 -0.04 1.49 1.69 2x7iA1 ILE 248 HG13 0.10 0.03 0.01 -0.04 1.21 1.31 2x7iA1 ILE 248 HG23 0.09 -0.00 -0.18 -0.04 0.93 0.79 2x7iA1 ILE 248 HD13 0.10 -0.00 -0.07 -0.04 0.88 0.87 2x7iA1 GLU 249 H 0.06 0.47 -0.02 -0.55 8.60 8.56 2x7iA1 GLU 249 HA 0.08 0.02 0.37 -0.75 4.29 4.01 2x7iA1 GLU 249 HB2 0.04 0.08 0.07 -0.04 2.09 2.23 2x7iA1 GLU 249 HB3 0.07 -0.00 0.02 -0.04 1.99 2.03 2x7iA1 GLU 249 HG2 0.05 0.17 0.03 -0.04 2.34 2.54 2x7iA1 GLU 249 HG3 0.03 0.02 -0.03 -0.04 2.34 2.32 2x7iA1 GLN 250 H 0.03 0.56 -0.16 -0.55 8.47 8.36 2x7iA1 GLN 250 HA 0.02 0.00 0.45 -0.75 4.36 4.08 2x7iA1 GLN 250 HB2 0.02 0.08 0.11 -0.04 2.15 2.32 2x7iA1 GLN 250 HB3 0.02 0.12 0.04 -0.04 2.02 2.16 2x7iA1 GLN 250 HG2 0.01 0.04 -0.02 -0.04 2.40 2.39 2x7iA1 GLN 250 HG3 0.01 -0.04 0.04 -0.04 2.39 2.37 2x7iA1 GLN 250 HE21 0.01 -0.02 -0.01 -0.04 6.97 6.91 2x7iA1 GLN 250 HE22 0.01 0.03 -0.01 -0.04 7.69 7.68 2x7iA1 LEU 251 H 0.03 0.30 -0.38 -0.55 8.37 7.77 2x7iA1 LEU 251 HA 0.01 0.10 0.55 -0.75 4.35 4.26 2x7iA1 LEU 251 HB2 0.02 0.19 0.18 -0.04 1.64 2.00 2x7iA1 LEU 251 HB3 0.03 0.03 0.10 -0.04 1.64 1.76 2x7iA1 LEU 251 HG 0.02 -0.09 -0.07 -0.04 1.64 1.46 2x7iA1 LEU 251 HD13 0.01 0.04 0.01 -0.04 0.93 0.94 2x7iA1 LEU 251 HD23 0.02 -0.01 -0.05 -0.04 0.89 0.81 2x7iA1 MET 252 H 0.02 0.48 -0.09 -0.55 8.47 8.33 2x7iA1 MET 252 HA -0.00 0.02 0.49 -0.75 4.52 4.28 2x7iA1 MET 252 HB2 -0.04 0.02 0.06 -0.04 2.15 2.15 2x7iA1 MET 252 HB3 -0.02 0.11 0.07 -0.04 2.03 2.15 2x7iA1 MET 252 HG2 -0.05 -0.01 -0.13 -0.04 2.63 2.40 2x7iA1 MET 252 HG3 -0.07 -0.03 -0.03 -0.04 2.56 2.39 2x7iA1 MET 252 HE3 -0.45 -0.01 -0.21 -0.04 2.10 1.40 2x7iA1 LYS 253 H 0.02 0.63 -0.11 -0.55 8.42 8.40 2x7iA1 LYS 253 HA 0.02 -0.01 0.42 -0.75 4.32 3.99 2x7iA1 LYS 253 HB2 0.02 0.03 0.10 -0.04 1.87 1.98 2x7iA1 LYS 253 HB3 0.02 0.15 0.16 -0.04 1.79 2.08 2x7iA1 LYS 253 HG2 0.01 -0.03 -0.15 -0.04 1.46 1.26 2x7iA1 LYS 253 HG3 0.02 -0.04 0.01 -0.04 1.46 1.41 2x7iA1 LYS 253 HD2 0.02 -0.03 -0.01 -0.04 1.69 1.62 2x7iA1 LYS 253 HD3 0.01 0.06 -0.04 -0.04 1.68 1.67 2x7iA1 LYS 253 HE2 0.01 -0.00 -0.02 -0.04 2.99 2.93 2x7iA1 LYS 253 HE3 0.01 -0.00 -0.04 -0.04 2.99 2.92 2x7iA1 ILE 254 H 0.01 0.47 -0.32 -0.55 8.25 7.86 2x7iA1 ILE 254 HA 0.01 0.01 0.45 -0.75 4.18 3.90 2x7iA1 ILE 254 HB 0.01 0.12 0.14 -0.04 1.89 2.13 2x7iA1 ILE 254 HG12 0.01 -0.07 0.02 -0.04 1.49 1.40 2x7iA1 ILE 254 HG13 0.01 0.07 0.06 -0.04 1.21 1.31 2x7iA1 ILE 254 HG23 0.01 0.01 -0.26 -0.04 0.93 0.64 2x7iA1 ILE 254 HD13 0.00 0.00 0.00 -0.04 0.88 0.85 2x7iA1 GLY 255 H 0.01 0.44 -0.20 -0.55 8.43 8.13 2x7iA1 GLY 255 HA2 0.02 0.04 0.42 -0.51 4.01 3.98 2x7iA1 GLY 255 HA3 0.02 0.02 0.27 -0.51 4.01 3.81 2x7iA1 LYS 256 H 0.01 0.56 -0.18 -0.55 8.42 8.27 2x7iA1 LYS 256 HA 0.02 0.09 0.58 -0.75 4.32 4.25 2x7iA1 LYS 256 HB2 0.01 0.05 0.13 -0.04 1.87 2.03 2x7iA1 LYS 256 HB3 0.02 -0.02 -0.02 -0.04 1.79 1.73 2x7iA1 LYS 256 HG2 0.02 0.10 -0.12 -0.04 1.46 1.42 2x7iA1 LYS 256 HG3 0.01 0.07 -0.06 -0.04 1.46 1.44 2x7iA1 LYS 256 HD2 0.02 -0.02 -0.11 -0.04 1.69 1.54 2x7iA1 LYS 256 HD3 0.02 0.01 -0.09 -0.04 1.68 1.58 2x7iA1 LYS 256 HE2 0.02 -0.06 -0.23 -0.04 2.99 2.67 2x7iA1 LYS 256 HE3 -0.02 -0.03 -0.20 -0.04 2.99 2.71 2x7iA1 GLU 257 H 0.01 0.66 0.02 -0.55 8.60 8.75 2x7iA1 GLU 257 HA 0.01 -0.02 0.45 -0.75 4.29 3.97 2x7iA1 GLU 257 HB2 0.01 0.12 0.14 -0.04 2.09 2.31 2x7iA1 GLU 257 HB3 0.01 -0.05 -0.00 -0.04 1.99 1.90 2x7iA1 GLU 257 HG2 0.01 -0.07 0.06 -0.04 2.34 2.30 2x7iA1 GLU 257 HG3 0.01 0.11 0.08 -0.04 2.34 2.50 2x7iA1 ASN 258 H 0.01 0.22 -0.87 -0.55 8.53 7.35 2x7iA1 ASN 258 HA 0.01 0.13 0.76 -0.75 4.76 4.90 2x7iA1 ASN 258 HB2 0.01 0.12 0.07 -0.04 2.88 3.04 2x7iA1 ASN 258 HB3 0.01 -0.11 0.02 -0.04 2.79 2.67 2x7iA1 ASN 258 HD21 0.00 -0.09 -0.09 -0.04 7.03 6.82 2x7iA1 ASN 258 HD22 0.01 0.41 -0.03 -0.04 7.74 8.09 2x7iA1 GLY 259 H 0.02 0.67 -0.21 -0.55 8.43 8.36 2x7iA1 GLY 259 HA2 0.02 -0.01 0.23 -0.51 4.01 3.75 2x7iA1 GLY 259 HA3 0.02 0.04 0.59 -0.51 4.01 4.15 2x7iA1 ALA 260 H 0.03 0.51 0.09 -0.55 8.40 8.49 2x7iA1 ALA 260 HA 0.06 0.09 0.62 -0.75 4.34 4.36 2x7iA1 ALA 260 HB3 0.04 -0.02 -0.15 -0.04 1.41 1.24 2x7iA1 ILE 261 H 0.04 0.54 0.41 -0.55 8.25 8.69 2x7iA1 ILE 261 HA 0.01 0.16 0.59 -0.75 4.18 4.19 2x7iA1 ILE 261 HB -0.03 -0.04 0.13 -0.04 1.89 1.92 2x7iA1 ILE 261 HG12 0.01 0.14 -0.07 -0.04 1.49 1.53 2x7iA1 ILE 261 HG13 -0.14 -0.03 -0.25 -0.04 1.21 0.75 2x7iA1 ILE 261 HG23 0.04 0.02 0.05 -0.04 0.93 1.00 2x7iA1 ILE 261 HD13 -0.15 -0.02 -0.09 -0.04 0.88 0.58 2x7iA1 ALA 262 H 0.02 0.21 0.02 -0.55 8.40 8.10 2x7iA1 ALA 262 HA 0.03 0.15 0.52 -0.75 4.34 4.28 2x7iA1 ALA 262 HB3 -0.02 0.00 0.00 -0.04 1.41 1.36 2x7iA1 GLY 263 H 0.09 0.28 0.12 -0.55 8.43 8.37 2x7iA1 GLY 263 HA2 0.10 0.37 0.85 -0.51 4.01 4.83 2x7iA1 GLY 263 HA3 -0.04 0.01 0.29 -0.51 4.01 3.76 2x7iA1 LYS 264 H -0.05 0.55 0.36 -0.55 8.42 8.72 2x7iA1 LYS 264 HA -0.15 0.05 0.36 -0.75 4.32 3.82 2x7iA1 LYS 264 HB2 -0.08 -0.06 0.22 -0.04 1.87 1.91 2x7iA1 LYS 264 HB3 -0.16 0.18 0.09 -0.04 1.79 1.86 2x7iA1 LYS 264 HG2 -0.94 -0.06 -0.06 -0.04 1.46 0.36 2x7iA1 LYS 264 HG3 -0.36 0.03 -0.33 -0.04 1.46 0.76 2x7iA1 LYS 264 HD2 -0.70 -0.07 0.05 -0.04 1.69 0.93 2x7iA1 LYS 264 HD3 -1.17 0.13 0.01 -0.04 1.68 0.61 2x7iA1 LYS 264 HE2 -0.11 -0.06 0.08 -0.04 2.99 2.85 2x7iA1 LYS 264 HE3 -0.17 -0.14 0.09 -0.04 2.99 2.74 2x7iA1 LEU 265 H 0.07 0.13 0.19 -0.55 8.37 8.20 2x7iA1 LEU 265 HA 0.01 0.28 1.02 -0.75 4.35 4.90 2x7iA1 LEU 265 HB2 0.10 -0.10 0.08 -0.04 1.64 1.68 2x7iA1 LEU 265 HB3 0.08 -0.01 0.10 -0.04 1.64 1.76 2x7iA1 LEU 265 HG 0.14 -0.07 -0.02 -0.04 1.64 1.64 2x7iA1 LEU 265 HD13 0.12 0.02 -0.06 -0.04 0.93 0.97 2x7iA1 LEU 265 HD23 0.07 0.02 -0.03 -0.04 0.89 0.91 2x7iA1 THR 266 H -0.00 0.46 0.29 -0.55 8.28 8.49 2x7iA1 THR 266 HA -0.04 0.28 0.68 -0.75 4.39 4.56 2x7iA1 THR 266 HB -0.02 0.02 0.15 -0.04 4.32 4.43 2x7iA1 THR 266 HG23 -0.06 0.09 -0.03 -0.04 1.22 1.17 2x7iA1 GLY 267 H 0.02 0.39 0.14 -0.55 8.43 8.43 2x7iA1 GLY 267 HA2 0.09 0.12 0.23 -0.51 4.01 3.93 2x7iA1 GLY 267 HA3 0.10 -0.03 0.25 -0.51 4.01 3.81 2x7iA1 ALA 268 H 0.08 0.20 -0.12 -0.55 8.40 8.01 2x7iA1 ALA 268 HA 0.20 0.04 0.22 -0.75 4.34 4.04 2x7iA1 ALA 268 HB3 0.19 0.03 -0.06 -0.04 1.41 1.54 2x7iA1 GLY 269 H 0.13 0.15 -0.42 -0.55 8.43 7.75 2x7iA1 GLY 269 HA2 0.10 -0.03 0.22 -0.51 4.01 3.80 2x7iA1 GLY 269 HA3 0.11 0.21 0.66 -0.51 4.01 4.48 2x7iA1 ARG 270 H 0.10 0.30 -0.33 -0.55 8.46 7.98 2x7iA1 ARG 270 HA 0.04 -0.02 0.57 -0.75 4.34 4.18 2x7iA1 ARG 270 HB2 0.00 0.13 0.14 -0.04 1.90 2.13 2x7iA1 ARG 270 HB3 0.01 -0.12 0.11 -0.04 1.80 1.75 2x7iA1 ARG 270 HG2 -0.13 -0.02 -0.23 -0.04 1.67 1.25 2x7iA1 ARG 270 HG3 -0.13 -0.01 0.04 -0.04 1.67 1.53 2x7iA1 ARG 270 HD2 -0.30 0.06 0.01 -0.04 3.22 2.95 2x7iA1 ARG 270 HD3 -0.35 -0.12 -0.03 -0.04 3.22 2.68 2x7iA1 GLY 271 H 0.05 0.45 0.00 -0.55 8.43 8.40 2x7iA1 GLY 271 HA2 0.06 -0.02 0.30 -0.51 4.01 3.84 2x7iA1 GLY 271 HA3 0.11 0.17 0.27 -0.51 4.01 4.06 2x7iA1 GLY 272 H -0.01 -0.04 -0.11 -0.55 8.43 7.72 2x7iA1 GLY 272 HA2 -0.03 0.10 0.50 -0.51 4.01 4.07 2x7iA1 GLY 272 HA3 -0.01 0.03 0.23 -0.51 4.01 3.75 2x7iA1 SER 273 H -0.01 -0.07 0.02 -0.55 8.46 7.85 2x7iA1 SER 273 HA 0.06 0.39 0.84 -0.75 4.49 5.03 2x7iA1 SER 273 HB2 -0.06 -0.12 -0.05 -0.04 3.95 3.68 2x7iA1 SER 273 HB3 0.00 0.06 -0.02 -0.04 3.93 3.93 2x7iA1 MET 274 H 0.07 0.75 0.37 -0.55 8.47 9.11 2x7iA1 MET 274 HA 0.02 0.17 0.89 -0.75 4.52 4.84 2x7iA1 MET 274 HB2 0.04 0.03 0.07 -0.04 2.15 2.25 2x7iA1 MET 274 HB3 0.05 -0.05 0.11 -0.04 2.03 2.11 2x7iA1 MET 274 HG2 0.02 0.01 -0.19 -0.04 2.63 2.43 2x7iA1 MET 274 HG3 -0.01 -0.00 -0.03 -0.04 2.56 2.48 2x7iA1 MET 274 HE3 0.02 0.00 -0.20 -0.04 2.10 1.89 2x7iA1 LEU 275 H -0.00 0.69 0.28 -0.55 8.37 8.78 2x7iA1 LEU 275 HA 0.11 0.31 1.01 -0.75 4.35 5.02 2x7iA1 LEU 275 HB2 0.04 -0.04 0.06 -0.04 1.64 1.67 2x7iA1 LEU 275 HB3 0.24 0.00 -0.07 -0.04 1.64 1.77 2x7iA1 LEU 275 HG -0.04 -0.03 -0.26 -0.04 1.64 1.26 2x7iA1 LEU 275 HD13 -0.08 0.02 -0.12 -0.04 0.93 0.71 2x7iA1 LEU 275 HD23 -0.02 0.01 -0.23 -0.04 0.89 0.61 2x7iA1 LEU 276 H 0.14 0.73 0.33 -0.55 8.37 9.03 2x7iA1 LEU 276 HA 0.14 0.31 1.11 -0.75 4.35 5.15 2x7iA1 LEU 276 HB2 0.10 -0.08 0.10 -0.04 1.64 1.71 2x7iA1 LEU 276 HB3 0.08 0.04 0.04 -0.04 1.64 1.75 2x7iA1 LEU 276 HG 0.07 -0.05 -0.28 -0.04 1.64 1.33 2x7iA1 LEU 276 HD13 0.04 0.00 -0.07 -0.04 0.93 0.86 2x7iA1 LEU 276 HD23 0.03 0.02 -0.00 -0.04 0.89 0.89 2x7iA1 LEU 277 H 0.09 0.45 0.24 -0.55 8.37 8.59 2x7iA1 LEU 277 HA 0.17 0.29 0.97 -0.75 4.35 5.02 2x7iA1 LEU 277 HB2 -0.13 -0.09 0.09 -0.04 1.64 1.47 2x7iA1 LEU 277 HB3 -0.09 0.04 -0.03 -0.04 1.64 1.52 2x7iA1 LEU 277 HG -0.29 -0.01 -0.22 -0.04 1.64 1.08 2x7iA1 LEU 277 HD13 -0.93 -0.00 -0.21 -0.04 0.93 -0.26 2x7iA1 LEU 277 HD23 -0.07 0.02 -0.23 -0.04 0.89 0.57 2x7iA1 ALA 278 H 0.28 0.80 0.37 -0.55 8.40 9.31 2x7iA1 ALA 278 HA 0.15 0.20 0.91 -0.75 4.34 4.85 2x7iA1 ALA 278 HB3 0.09 -0.01 -0.10 -0.04 1.41 1.36 2x7iA1 LYS 279 H 0.13 0.22 0.20 -0.55 8.42 8.42 2x7iA1 LYS 279 HA 0.12 0.13 0.56 -0.75 4.32 4.38 2x7iA1 LYS 279 HB2 0.07 -0.01 0.13 -0.04 1.87 2.02 2x7iA1 LYS 279 HB3 0.08 0.04 0.08 -0.04 1.79 1.95 2x7iA1 LYS 279 HG2 0.27 0.00 0.04 -0.04 1.46 1.73 2x7iA1 LYS 279 HG3 0.16 0.00 0.09 -0.04 1.46 1.68 2x7iA1 LYS 279 HD2 0.07 0.04 0.05 -0.04 1.69 1.80 2x7iA1 LYS 279 HD3 0.08 -0.00 0.04 -0.04 1.68 1.75 2x7iA1 LYS 279 HE2 0.11 -0.04 0.02 -0.04 2.99 3.04 2x7iA1 LYS 279 HE3 0.06 0.04 0.02 -0.04 2.99 3.08 2x7iA1 ASP 280 H -0.00 0.11 0.02 -0.55 8.40 7.97 2x7iA1 ASP 280 HA -0.04 0.24 0.74 -0.75 4.63 4.82 2x7iA1 ASP 280 HB2 -0.08 -0.03 0.13 -0.04 2.71 2.69 2x7iA1 ASP 280 HB3 -0.01 0.15 -0.16 -0.04 2.70 2.64 2x7iA1 LEU 281 H -0.39 0.22 0.13 -0.55 8.37 7.79 2x7iA1 LEU 281 HA -0.84 0.07 0.27 -0.75 4.35 3.09 2x7iA1 LEU 281 HB2 -0.53 0.02 0.08 -0.04 1.64 1.18 2x7iA1 LEU 281 HB3 -0.21 0.07 0.11 -0.04 1.64 1.56 2x7iA1 LEU 281 HG -0.13 -0.00 -0.17 -0.04 1.64 1.30 2x7iA1 LEU 281 HD13 -0.12 -0.01 -0.03 -0.04 0.93 0.73 2x7iA1 LEU 281 HD23 -0.01 0.02 -0.03 -0.04 0.89 0.84 2x7iA1 PRO 282 HA -0.07 0.11 0.46 -0.51 4.44 4.43 2x7iA1 PRO 282 HB2 -0.05 0.03 -0.01 -0.04 2.28 2.21 2x7iA1 PRO 282 HB3 -0.04 0.10 0.05 -0.04 2.02 2.09 2x7iA1 PRO 282 HG2 -0.05 0.09 0.04 -0.04 2.03 2.07 2x7iA1 PRO 282 HG3 -0.06 0.10 0.06 -0.04 2.03 2.08 2x7iA1 PRO 282 HD2 -0.12 0.01 0.04 -0.04 3.68 3.57 2x7iA1 PRO 282 HD3 -0.13 0.12 0.15 -0.04 3.65 3.75 2x7iA1 THR 283 H -0.08 0.10 -0.35 -0.55 8.28 7.40 2x7iA1 THR 283 HA -0.02 0.16 0.47 -0.75 4.39 4.25 2x7iA1 THR 283 HB -0.02 -0.08 0.09 -0.04 4.32 4.27 2x7iA1 THR 283 HG23 0.02 0.08 0.00 -0.04 1.22 1.28 2x7iA1 ALA 284 H -0.11 0.34 -0.14 -0.55 8.40 7.94 2x7iA1 ALA 284 HA 0.02 0.05 0.45 -0.75 4.34 4.10 2x7iA1 ALA 284 HB3 -0.04 0.02 -0.00 -0.04 1.41 1.35 2x7iA1 LYS 285 H -0.06 0.50 -0.16 -0.55 8.42 8.14 2x7iA1 LYS 285 HA -0.01 0.02 0.50 -0.75 4.32 4.07 2x7iA1 LYS 285 HB2 -0.04 0.11 0.14 -0.04 1.87 2.04 2x7iA1 LYS 285 HB3 -0.02 -0.01 0.02 -0.04 1.79 1.74 2x7iA1 LYS 285 HG2 -0.02 -0.02 -0.00 -0.04 1.46 1.38 2x7iA1 LYS 285 HG3 -0.06 0.07 -0.01 -0.04 1.46 1.42 2x7iA1 LYS 285 HD2 -0.04 -0.04 -0.08 -0.04 1.69 1.48 2x7iA1 LYS 285 HD3 -0.02 0.02 -0.02 -0.04 1.68 1.61 2x7iA1 LYS 285 HE2 -0.01 0.02 -0.03 -0.04 2.99 2.92 2x7iA1 LYS 285 HE3 -0.03 -0.04 -0.07 -0.04 2.99 2.81 2x7iA1 ASN 286 H -0.02 0.38 -0.21 -0.55 8.53 8.13 2x7iA1 ASN 286 HA -0.01 0.01 0.53 -0.75 4.76 4.54 2x7iA1 ASN 286 HB2 -0.01 0.16 0.22 -0.04 2.88 3.22 2x7iA1 ASN 286 HB3 -0.00 -0.00 0.06 -0.04 2.79 2.81 2x7iA1 ASN 286 HD21 -0.01 -0.07 -0.05 -0.04 7.03 6.85 2x7iA1 ASN 286 HD22 -0.01 0.04 0.00 -0.04 7.74 7.73 2x7iA1 ILE 287 H 0.00 0.51 -0.11 -0.55 8.25 8.11 2x7iA1 ILE 287 HA 0.01 0.09 0.45 -0.75 4.18 3.98 2x7iA1 ILE 287 HB 0.03 0.04 0.13 -0.04 1.89 2.05 2x7iA1 ILE 287 HG12 0.03 0.13 -0.03 -0.04 1.49 1.58 2x7iA1 ILE 287 HG13 0.02 0.26 0.00 -0.04 1.21 1.46 2x7iA1 ILE 287 HG23 0.04 -0.04 -0.17 -0.04 0.93 0.72 2x7iA1 ILE 287 HD13 0.05 -0.07 -0.27 -0.04 0.88 0.55 2x7iA1 VAL 288 H 0.01 0.47 -0.25 -0.55 8.24 7.92 2x7iA1 VAL 288 HA 0.01 -0.01 0.27 -0.75 4.13 3.65 2x7iA1 VAL 288 HB 0.00 0.12 0.15 -0.04 2.12 2.35 2x7iA1 VAL 288 HG13 -0.02 -0.01 -0.18 -0.04 0.97 0.71 2x7iA1 VAL 288 HG23 0.04 0.02 -0.05 -0.04 0.95 0.92 2x7iA1 LYS 289 H -0.01 0.49 -0.16 -0.55 8.42 8.19 2x7iA1 LYS 289 HA -0.02 0.00 0.32 -0.75 4.32 3.87 2x7iA1 LYS 289 HB2 -0.01 0.10 0.16 -0.04 1.87 2.07 2x7iA1 LYS 289 HB3 -0.01 -0.03 0.02 -0.04 1.79 1.73 2x7iA1 LYS 289 HG2 -0.01 0.18 0.10 -0.04 1.46 1.68 2x7iA1 LYS 289 HG3 -0.01 -0.03 0.02 -0.04 1.46 1.40 2x7iA1 LYS 289 HD2 -0.02 -0.01 0.02 -0.04 1.69 1.64 2x7iA1 LYS 289 HD3 -0.02 -0.03 -0.04 -0.04 1.68 1.55 2x7iA1 LYS 289 HE2 -0.02 0.00 -0.00 -0.04 2.99 2.93 2x7iA1 LYS 289 HE3 -0.02 -0.01 -0.01 -0.04 2.99 2.91 2x7iA1 ALA 290 H -0.00 0.55 -0.17 -0.55 8.40 8.23 2x7iA1 ALA 290 HA -0.01 -0.00 0.39 -0.75 4.34 3.97 2x7iA1 ALA 290 HB3 0.00 0.02 0.06 -0.04 1.41 1.45 2x7iA1 VAL 291 H -0.00 0.56 -0.25 -0.55 8.24 8.01 2x7iA1 VAL 291 HA -0.00 0.06 0.46 -0.75 4.13 3.89 2x7iA1 VAL 291 HB 0.01 0.05 0.01 -0.04 2.12 2.15 2x7iA1 VAL 291 HG13 0.00 0.03 -0.07 -0.04 0.97 0.90 2x7iA1 VAL 291 HG23 0.01 -0.03 -0.05 -0.04 0.95 0.84 2x7iA1 GLU 292 H -0.02 0.62 -0.04 -0.55 8.60 8.62 2x7iA1 GLU 292 HA -0.05 0.22 0.50 -0.75 4.29 4.20 2x7iA1 GLU 292 HB2 -0.04 0.02 0.11 -0.04 2.09 2.15 2x7iA1 GLU 292 HB3 -0.06 -0.01 -0.02 -0.04 1.99 1.86 2x7iA1 GLU 292 HG2 -0.05 -0.02 -0.00 -0.04 2.34 2.23 2x7iA1 GLU 292 HG3 -0.05 -0.09 -0.13 -0.04 2.34 2.03 2x7iA1 LYS 293 H -0.02 0.63 -0.05 -0.55 8.42 8.43 2x7iA1 LYS 293 HA -0.02 -0.01 0.42 -0.75 4.32 3.96 2x7iA1 LYS 293 HB2 -0.02 0.02 0.13 -0.04 1.87 1.97 2x7iA1 LYS 293 HB3 -0.01 0.12 0.13 -0.04 1.79 1.99 2x7iA1 LYS 293 HG2 -0.01 0.01 -0.13 -0.04 1.46 1.29 2x7iA1 LYS 293 HG3 -0.01 -0.05 0.06 -0.04 1.46 1.41 2x7iA1 LYS 293 HD2 -0.01 -0.04 -0.01 -0.04 1.69 1.59 2x7iA1 LYS 293 HD3 -0.01 0.01 -0.02 -0.04 1.68 1.62 2x7iA1 LYS 293 HE2 -0.01 -0.04 -0.02 -0.04 2.99 2.89 2x7iA1 LYS 293 HE3 -0.01 0.01 -0.03 -0.04 2.99 2.92 2x7iA1 ALA 294 H -0.01 0.25 -0.54 -0.55 8.40 7.55 2x7iA1 ALA 294 HA -0.01 0.07 0.59 -0.75 4.34 4.24 2x7iA1 ALA 294 HB3 -0.00 -0.02 0.13 -0.04 1.41 1.47 2x7iA1 GLY 295 H -0.03 0.54 -0.58 -0.55 8.43 7.82 2x7iA1 GLY 295 HA2 -0.04 0.01 0.21 -0.51 4.01 3.68 2x7iA1 GLY 295 HA3 -0.02 0.06 0.56 -0.51 4.01 4.10 2x7iA1 ALA 296 H -0.03 0.53 -0.00 -0.55 8.40 8.36 2x7iA1 ALA 296 HA -0.03 -0.06 0.40 -0.75 4.34 3.90 2x7iA1 ALA 296 HB3 -0.02 -0.04 -0.18 -0.04 1.41 1.12 2x7iA1 ALA 297 H -0.08 0.16 0.30 -0.55 8.40 8.24 2x7iA1 ALA 297 HA -0.26 0.12 0.36 -0.75 4.34 3.81 2x7iA1 ALA 297 HB3 -0.24 -0.01 -0.01 -0.04 1.41 1.10 2x7iA1 HIS 298 H -0.10 0.37 0.15 -0.55 8.41 8.29 2x7iA1 HIS 298 HA -0.26 0.17 0.75 -0.75 4.63 4.54 2x7iA1 HIS 298 HB2 -0.31 -0.11 0.00 -0.04 3.26 2.81 2x7iA1 HIS 298 HB3 -0.59 0.05 0.07 -0.04 3.20 2.68 2x7iA1 HIS 298 HD2 0.02 -0.10 -0.11 -0.04 6.97 6.73 2x7iA1 HIS 298 HE1 -0.04 -0.10 -0.24 -0.04 7.75 7.32 2x7iA1 THR 299 H -0.46 0.25 0.20 -0.55 8.28 7.72 2x7iA1 THR 299 HA -0.11 0.30 1.02 -0.75 4.39 4.85 2x7iA1 THR 299 HB 0.01 -0.02 0.06 -0.04 4.32 4.33 2x7iA1 THR 299 HG23 -0.03 -0.00 -0.26 -0.04 1.22 0.88 2x7iA1 TRP 300 H 0.38 0.56 0.37 -0.55 7.97 8.74 2x7iA1 TRP 300 HA 0.10 0.16 0.62 -0.75 4.62 4.74 2x7iA1 TRP 300 HB2 0.37 -0.08 -0.01 -0.04 3.23 3.47 2x7iA1 TRP 300 HB3 0.18 -0.00 -0.03 -0.04 3.23 3.33 2x7iA1 TRP 300 HD1 -0.01 0.05 -0.04 -0.04 7.22 7.19 2x7iA1 TRP 300 HE1 0.03 0.12 -0.02 -0.04 10.20 10.29 2x7iA1 TRP 300 HE3 0.16 0.10 -0.20 -0.04 7.59 7.60 2x7iA1 TRP 300 HZ2 0.03 0.21 0.07 -0.04 7.44 7.71 2x7iA1 TRP 300 HZ3 0.08 -0.02 -0.28 -0.04 7.13 6.87 2x7iA1 TRP 300 HH2 0.05 -0.03 -0.06 -0.04 7.19 7.10 2x7iA1 ILE 301 H 0.25 0.24 0.14 -0.55 8.25 8.33 2x7iA1 ILE 301 HA 0.23 0.22 1.04 -0.75 4.18 4.91 2x7iA1 ILE 301 HB 0.14 0.01 0.11 -0.04 1.89 2.11 2x7iA1 ILE 301 HG12 0.11 0.04 -0.12 -0.04 1.49 1.47 2x7iA1 ILE 301 HG13 0.11 -0.04 -0.27 -0.04 1.21 0.96 2x7iA1 ILE 301 HG23 0.21 -0.02 -0.24 -0.04 0.93 0.84 2x7iA1 ILE 301 HD13 0.03 0.01 -0.18 -0.04 0.88 0.70 2x7iA1 GLU 302 H 0.24 0.75 0.27 -0.55 8.60 9.31 2x7iA1 GLU 302 HA 0.13 0.11 0.88 -0.75 4.29 4.66 2x7iA1 GLU 302 HB2 0.32 -0.05 -0.03 -0.04 2.09 2.29 2x7iA1 GLU 302 HB3 0.18 0.02 0.16 -0.04 1.99 2.30 2x7iA1 GLU 302 HG2 0.16 0.01 -0.08 -0.04 2.34 2.38 2x7iA1 GLU 302 HG3 0.07 0.18 -0.31 -0.04 2.34 2.24 2x7iA1 ASN 303 H 0.03 0.19 0.12 -0.55 8.53 8.32 2x7iA1 ASN 303 HA -0.61 0.10 0.79 -0.75 4.76 4.29 2x7iA1 ASN 303 HB2 -0.05 0.03 0.11 -0.04 2.88 2.93 2x7iA1 ASN 303 HB3 -0.10 0.05 0.14 -0.04 2.79 2.84 2x7iA1 ASN 303 HD21 -0.10 0.02 -0.01 -0.04 7.03 6.90 2x7iA1 ASN 303 HD22 -0.02 0.04 0.01 -0.04 7.74 7.73 2x7iA1 LEU 304 H -0.42 0.58 0.35 -0.55 8.37 8.34 2x7iA1 LEU 304 HA -0.07 0.17 0.55 -0.75 4.35 4.25 2x7iA1 LEU 304 HB2 -0.19 0.13 0.04 -0.04 1.64 1.58 2x7iA1 LEU 304 HB3 -0.04 -0.09 0.10 -0.04 1.64 1.57 2x7iA1 LEU 304 HG -0.06 0.03 -0.22 -0.04 1.64 1.34 2x7iA1 LEU 304 HD13 0.11 -0.02 -0.28 -0.04 0.93 0.70 2x7iA1 LEU 304 HD23 0.04 0.00 -0.23 -0.04 0.89 0.66 2x7iA1 GLY 305 H -0.20 -0.01 -0.27 -0.55 8.43 7.40 2x7iA1 GLY 305 HA2 -0.09 0.00 0.24 -0.51 4.01 3.65 2x7iA1 GLY 305 HA3 -0.07 0.36 0.27 -0.51 4.01 4.06 2x7iA1 GLY 306 H -0.17 0.31 -0.33 -0.55 8.43 7.70 2x7iA1 GLY 306 HA2 -0.11 0.22 0.31 -0.51 4.01 3.91 2x7iA1 GLY 306 HA3 -0.12 -0.05 -0.28 -0.51 4.01 3.05