============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 41 rings ring int. center anis. iso. TRP 8 1.040 32.244 31.937 0.286 -99.200 -91.000 TRP6 8 1.020 33.798 31.169 -1.316 -99.200 -91.000 TYR 10 0.840 38.250 28.666 -2.768 -99.200 -91.000 TRP 19 1.040 33.904 27.183 2.781 -99.200 -91.000 TRP6 19 1.020 34.189 26.210 0.651 -99.200 -91.000 TYR 23 0.840 27.539 29.913 3.232 -99.200 -91.000 PHE 52 1.000 27.282 21.301 -26.277 -99.200 -91.000 TRP 55 1.040 25.772 26.278 -25.738 -99.200 -91.000 TRP6 55 1.020 27.324 25.484 -24.139 -99.200 -91.000 PHE 64 1.000 29.197 44.556 -19.078 -99.200 -91.000 HIS 66 0.900 31.981 41.063 -10.725 -99.200 -91.000 TYR 80 0.840 25.608 31.526 -25.120 -99.200 -91.000 PHE 91 1.000 19.337 21.093 -16.877 -99.200 -91.000 PHE 98 1.000 37.460 31.038 -17.083 -99.200 -91.000 HIS 99 0.900 36.802 27.328 -9.632 -99.200 -91.000 TRP 100 1.040 43.990 31.454 -10.833 -99.200 -91.000 TRP6 100 1.020 41.893 32.514 -11.137 -99.200 -91.000 HIS 112 0.900 34.928 18.465 -11.279 -99.200 -91.000 PHE 119 1.000 43.955 17.795 -16.395 -99.200 -91.000 TYR 126 0.840 28.889 26.494 -11.918 -99.200 -91.000 PHE 128 1.000 18.539 29.654 -15.099 -99.200 -91.000 PHE 133 1.000 13.989 27.639 -9.686 -99.200 -91.000 PHE 136 1.000 23.796 29.160 -11.158 -99.200 -91.000 PHE 153 1.000 40.907 25.792 -20.153 -99.200 -91.000 PHE 163 1.000 39.379 29.190 -23.917 -99.200 -91.000 PHE 176 1.000 36.982 42.611 -3.987 -99.200 -91.000 PHE 185 1.000 32.352 34.599 -25.196 -99.200 -91.000 TYR 198 0.840 28.761 12.923 -21.879 -99.200 -91.000 TYR 199 0.840 35.288 10.378 -17.506 -99.200 -91.000 TYR 201 0.840 30.650 14.442 -10.097 -99.200 -91.000 TRP 216 1.040 29.564 19.196 -10.877 -99.200 -91.000 TRP6 216 1.020 30.713 21.049 -11.788 -99.200 -91.000 PHE 219 1.000 32.330 18.607 -22.199 -99.200 -91.000 PHE 233 1.000 42.488 32.670 -16.207 -99.200 -91.000 TYR 244 0.840 42.603 41.742 16.380 -99.200 -91.000 TYR 250 0.840 49.734 39.646 -7.549 -99.200 -91.000 PHE 255 1.000 43.320 24.091 -5.725 -99.200 -91.000 TYR 260 0.840 36.727 10.773 2.139 -99.200 -91.000 PHE 262 1.000 31.337 10.604 1.990 -99.200 -91.000 PHE 267 1.000 25.805 6.545 -13.745 -99.200 -91.000 TYR 270 0.840 30.474 2.051 -26.639 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3jxfB1 PRO 31 HA 0.02 -0.01 0.13 -0.51 4.44 4.07 3jxfB1 PRO 31 HB2 0.01 -0.17 0.17 -0.04 2.28 2.25 3jxfB1 PRO 31 HB3 0.02 0.03 0.08 -0.04 2.02 2.11 3jxfB1 PRO 31 HG2 0.01 0.01 0.03 -0.04 2.03 2.03 3jxfB1 PRO 31 HG3 0.02 0.03 0.03 -0.04 2.03 2.07 3jxfB1 PRO 31 HD2 0.01 -0.00 -0.02 -0.04 3.68 3.63 3jxfB1 PRO 31 HD3 0.01 0.02 0.01 -0.04 3.65 3.65 3jxfB1 GLY 32 H 0.01 0.16 0.05 -0.55 8.43 8.10 3jxfB1 GLY 32 HA2 0.01 0.03 0.40 -0.51 4.01 3.93 3jxfB1 GLY 32 HA3 0.01 0.10 0.27 -0.51 4.01 3.87 3jxfB1 SER 33 H 0.01 0.85 -0.01 -0.55 8.46 8.76 3jxfB1 SER 33 HA 0.01 0.22 0.84 -0.75 4.49 4.81 3jxfB1 SER 33 HB2 0.01 -0.03 0.17 -0.04 3.95 4.06 3jxfB1 SER 33 HB3 0.01 -0.01 -0.00 -0.04 3.93 3.89 3jxfB1 GLU 34 H 0.02 -0.01 -0.41 -0.55 8.60 7.66 3jxfB1 GLU 34 HA 0.04 0.09 0.59 -0.75 4.29 4.25 3jxfB1 GLU 34 HB2 0.04 0.08 0.01 -0.04 2.09 2.17 3jxfB1 GLU 34 HB3 0.03 -0.05 -0.00 -0.04 1.99 1.93 3jxfB1 GLU 34 HG2 0.02 -0.12 -0.11 -0.04 2.34 2.09 3jxfB1 GLU 34 HG3 0.03 0.11 -0.22 -0.04 2.34 2.22 3jxfB1 GLU 35 H 0.07 0.07 0.09 -0.55 8.60 8.29 3jxfB1 GLU 35 HA 0.09 0.09 0.37 -0.75 4.29 4.09 3jxfB1 GLU 35 HB2 0.17 0.01 -0.03 -0.04 2.09 2.20 3jxfB1 GLU 35 HB3 0.25 0.03 0.03 -0.04 1.99 2.26 3jxfB1 GLU 35 HG2 0.09 0.02 -0.02 -0.04 2.34 2.39 3jxfB1 GLU 35 HG3 0.08 -0.03 0.05 -0.04 2.34 2.39 3jxfB1 ILE 36 H 0.12 0.10 0.09 -0.55 8.25 8.01 3jxfB1 ILE 36 HA 0.07 0.01 0.49 -0.75 4.18 3.99 3jxfB1 ILE 36 HB -0.14 -0.02 0.07 -0.04 1.89 1.76 3jxfB1 ILE 36 HG12 -0.03 -0.01 0.04 -0.04 1.49 1.45 3jxfB1 ILE 36 HG13 -0.04 -0.03 0.06 -0.04 1.21 1.16 3jxfB1 ILE 36 HG23 0.04 0.03 -0.14 -0.04 0.93 0.82 3jxfB1 ILE 36 HD13 -0.21 0.01 0.04 -0.04 0.88 0.68 3jxfB1 GLY 37 H 0.08 0.04 0.14 -0.55 8.43 8.14 3jxfB1 GLY 37 HA2 -0.02 0.05 0.35 -0.51 4.01 3.88 3jxfB1 GLY 37 HA3 0.02 -0.04 0.30 -0.51 4.01 3.79 3jxfB1 TRP 38 H -0.44 0.20 0.23 -0.55 7.97 7.42 3jxfB1 TRP 38 HA 0.11 0.22 0.71 -0.75 4.62 4.89 3jxfB1 TRP 38 HB2 -0.28 0.06 0.09 -0.04 3.23 3.06 3jxfB1 TRP 38 HB3 -0.12 0.03 -0.08 -0.04 3.23 3.02 3jxfB1 TRP 38 HD1 -0.16 0.25 -0.05 -0.04 7.22 7.21 3jxfB1 TRP 38 HE1 -0.25 -0.01 -0.05 -0.04 10.20 9.85 3jxfB1 TRP 38 HE3 -0.16 0.11 -0.40 -0.04 7.59 7.10 3jxfB1 TRP 38 HZ2 -0.20 -0.02 -0.06 -0.04 7.44 7.12 3jxfB1 TRP 38 HZ3 -1.20 -0.02 -0.14 -0.04 7.13 5.74 3jxfB1 TRP 38 HH2 -0.17 0.01 -0.06 -0.04 7.19 6.93 3jxfB1 SER 39 H 0.56 0.77 0.28 -0.55 8.46 9.52 3jxfB1 SER 39 HA -0.09 0.17 0.81 -0.75 4.49 4.63 3jxfB1 SER 39 HB2 0.14 0.09 -0.30 -0.04 3.95 3.84 3jxfB1 SER 39 HB3 0.07 -0.25 0.18 -0.04 3.93 3.89 3jxfB1 TYR 40 H 0.23 0.17 0.21 -0.55 8.29 8.35 3jxfB1 TYR 40 HA 0.29 0.13 0.81 -0.75 4.56 5.03 3jxfB1 TYR 40 HB2 0.03 -0.00 0.21 -0.04 3.06 3.26 3jxfB1 TYR 40 HB3 -0.05 0.08 0.13 -0.04 2.98 3.10 3jxfB1 TYR 40 HD2 0.14 -0.03 0.05 -0.04 7.15 7.27 3jxfB1 TYR 40 HE2 0.31 0.08 -0.06 -0.04 6.85 7.14 3jxfB1 THR 41 H 0.15 -0.07 0.12 -0.55 8.28 7.92 3jxfB1 THR 41 HA 0.02 0.16 0.93 -0.75 4.39 4.76 3jxfB1 THR 41 HB 0.01 0.01 0.12 -0.04 4.32 4.41 3jxfB1 THR 41 HG23 -0.02 0.00 -0.13 -0.04 1.22 1.03 3jxfB1 GLY 42 H 0.09 -0.15 -0.02 -0.55 8.43 7.80 3jxfB1 GLY 42 HA2 0.03 0.16 0.50 -0.51 4.01 4.19 3jxfB1 GLY 42 HA3 0.03 -0.01 0.38 -0.51 4.01 3.90 3jxfB1 ALA 43 H 0.03 0.11 0.09 -0.55 8.40 8.09 3jxfB1 ALA 43 HA 0.05 0.04 0.49 -0.75 4.34 4.16 3jxfB1 ALA 43 HB3 0.04 0.02 0.04 -0.04 1.41 1.46 3jxfB1 LEU 44 H 0.09 0.08 0.08 -0.55 8.37 8.07 3jxfB1 LEU 44 HA 0.15 -0.00 0.28 -0.75 4.35 4.03 3jxfB1 LEU 44 HB2 0.17 -0.05 -0.06 -0.04 1.64 1.67 3jxfB1 LEU 44 HB3 0.29 0.08 0.14 -0.04 1.64 2.11 3jxfB1 LEU 44 HG 0.44 -0.01 -0.22 -0.04 1.64 1.81 3jxfB1 LEU 44 HD13 0.17 -0.02 -0.04 -0.04 0.93 1.00 3jxfB1 LEU 44 HD23 0.39 0.01 0.05 -0.04 0.89 1.30 3jxfB1 ASN 45 H 0.07 0.03 -0.17 -0.55 8.53 7.92 3jxfB1 ASN 45 HA 0.14 0.21 0.14 -0.75 4.76 4.49 3jxfB1 ASN 45 HB2 -0.04 0.16 0.01 -0.04 2.88 2.97 3jxfB1 ASN 45 HB3 0.02 0.24 -0.25 -0.04 2.79 2.76 3jxfB1 ASN 45 HD21 -0.02 -0.04 -0.03 -0.04 7.03 6.91 3jxfB1 ASN 45 HD22 -0.01 0.16 -0.01 -0.04 7.74 7.84 3jxfB1 GLN 46 H -0.30 0.50 0.22 -0.55 8.47 8.34 3jxfB1 GLN 46 HA -3.17 0.06 0.25 -0.75 4.36 0.74 3jxfB1 GLN 46 HB2 -1.35 0.04 0.12 -0.04 2.15 0.92 3jxfB1 GLN 46 HB3 -1.07 0.05 0.25 -0.04 2.02 1.21 3jxfB1 GLN 46 HG2 -0.27 0.19 0.29 -0.04 2.40 2.57 3jxfB1 GLN 46 HG3 -0.36 -0.04 0.03 -0.04 2.39 1.98 3jxfB1 GLN 46 HE21 -0.14 0.09 0.16 -0.04 6.97 7.03 3jxfB1 GLN 46 HE22 -0.08 0.14 0.16 -0.04 7.69 7.87 3jxfB1 LYS 47 H -0.29 0.09 -0.22 -0.55 8.42 7.45 3jxfB1 LYS 47 HA -0.18 0.12 0.46 -0.75 4.32 3.98 3jxfB1 LYS 47 HB2 -0.10 -0.04 0.02 -0.04 1.87 1.70 3jxfB1 LYS 47 HB3 -0.06 0.01 -0.01 -0.04 1.79 1.69 3jxfB1 LYS 47 HG2 -0.13 -0.02 0.04 -0.04 1.46 1.32 3jxfB1 LYS 47 HG3 -0.06 -0.01 0.02 -0.04 1.46 1.37 3jxfB1 LYS 47 HD2 -0.04 -0.01 0.05 -0.04 1.69 1.65 3jxfB1 LYS 47 HD3 -0.09 0.06 0.04 -0.04 1.68 1.65 3jxfB1 LYS 47 HE2 -0.07 0.00 -0.00 -0.04 2.99 2.88 3jxfB1 LYS 47 HE3 -0.04 -0.03 0.01 -0.04 2.99 2.89 3jxfB1 ASN 48 H -0.16 0.69 -0.39 -0.55 8.53 8.13 3jxfB1 ASN 48 HA 0.03 0.22 0.88 -0.75 4.76 5.14 3jxfB1 ASN 48 HB2 0.06 -0.01 0.00 -0.04 2.88 2.90 3jxfB1 ASN 48 HB3 0.08 -0.05 0.10 -0.04 2.79 2.88 3jxfB1 ASN 48 HD21 -0.01 0.03 -0.12 -0.04 7.03 6.89 3jxfB1 ASN 48 HD22 -0.02 -0.04 -0.13 -0.04 7.74 7.50 3jxfB1 TRP 49 H -0.04 0.38 -0.17 -0.55 7.97 7.59 3jxfB1 TRP 49 HA 0.13 0.05 0.34 -0.75 4.62 4.38 3jxfB1 TRP 49 HB2 -0.01 0.11 0.02 -0.04 3.23 3.31 3jxfB1 TRP 49 HB3 -0.03 -0.06 -0.05 -0.04 3.23 3.05 3jxfB1 TRP 49 HD1 0.13 0.00 -0.17 -0.04 7.22 7.14 3jxfB1 TRP 49 HE1 0.22 0.39 0.03 -0.04 10.20 10.79 3jxfB1 TRP 49 HE3 -0.16 0.03 -0.07 -0.04 7.59 7.36 3jxfB1 TRP 49 HZ2 -0.30 -0.04 -0.12 -0.04 7.44 6.94 3jxfB1 TRP 49 HZ3 -0.14 0.11 -0.15 -0.04 7.13 6.90 3jxfB1 TRP 49 HH2 -0.04 0.09 0.06 -0.04 7.19 7.25 3jxfB1 GLY 50 H 0.20 0.22 -0.48 -0.55 8.43 7.82 3jxfB1 GLY 50 HA2 0.18 0.21 0.03 -0.51 4.01 3.91 3jxfB1 GLY 50 HA3 0.12 0.08 0.10 -0.51 4.01 3.80 3jxfB1 LYS 51 H 0.14 0.57 -0.59 -0.55 8.42 7.99 3jxfB1 LYS 51 HA 0.05 0.06 0.41 -0.75 4.32 4.09 3jxfB1 LYS 51 HB2 0.10 0.12 0.07 -0.04 1.87 2.12 3jxfB1 LYS 51 HB3 0.05 -0.05 0.02 -0.04 1.79 1.76 3jxfB1 LYS 51 HG2 0.04 -0.02 0.00 -0.04 1.46 1.44 3jxfB1 LYS 51 HG3 0.07 -0.01 0.00 -0.04 1.46 1.48 3jxfB1 LYS 51 HD2 0.06 -0.00 0.04 -0.04 1.69 1.75 3jxfB1 LYS 51 HD3 0.05 -0.03 0.01 -0.04 1.68 1.66 3jxfB1 LYS 51 HE2 0.03 -0.00 -0.01 -0.04 2.99 2.97 3jxfB1 LYS 51 HE3 0.03 0.02 -0.01 -0.04 2.99 2.99 3jxfB1 LYS 52 H 0.12 0.37 -0.08 -0.55 8.42 8.28 3jxfB1 LYS 52 HA -0.07 0.18 0.91 -0.75 4.32 4.57 3jxfB1 LYS 52 HB2 -0.01 0.05 0.04 -0.04 1.87 1.92 3jxfB1 LYS 52 HB3 -0.33 -0.05 0.03 -0.04 1.79 1.40 3jxfB1 LYS 52 HG2 0.02 -0.04 -0.24 -0.04 1.46 1.16 3jxfB1 LYS 52 HG3 -0.00 -0.02 -0.04 -0.04 1.46 1.36 3jxfB1 LYS 52 HD2 -0.10 -0.04 0.07 -0.04 1.69 1.59 3jxfB1 LYS 52 HD3 -0.04 0.16 0.08 -0.04 1.68 1.84 3jxfB1 LYS 52 HE2 -0.01 -0.03 -0.01 -0.04 2.99 2.90 3jxfB1 LYS 52 HE3 -0.02 -0.03 0.01 -0.04 2.99 2.91 3jxfB1 TYR 53 H 0.18 0.53 0.03 -0.55 8.29 8.48 3jxfB1 TYR 53 HA -0.01 0.21 0.91 -0.75 4.56 4.91 3jxfB1 TYR 53 HB2 -0.02 0.06 0.04 -0.04 3.06 3.11 3jxfB1 TYR 53 HB3 -0.07 -0.06 0.03 -0.04 2.98 2.83 3jxfB1 TYR 53 HD2 -0.08 0.03 0.00 -0.04 7.15 7.07 3jxfB1 TYR 53 HE2 -0.01 0.06 -0.12 -0.04 6.85 6.75 3jxfB1 PRO 54 HA 0.07 0.19 0.22 -0.51 4.44 4.41 3jxfB1 PRO 54 HB2 0.04 -0.00 -0.02 -0.04 2.28 2.25 3jxfB1 PRO 54 HB3 0.03 0.04 0.05 -0.04 2.02 2.10 3jxfB1 PRO 54 HG2 0.01 0.02 0.01 -0.04 2.03 2.03 3jxfB1 PRO 54 HG3 0.02 0.11 -0.06 -0.04 2.03 2.05 3jxfB1 PRO 54 HD2 0.04 0.05 0.11 -0.04 3.68 3.84 3jxfB1 PRO 54 HD3 -0.01 0.36 -0.14 -0.04 3.65 3.81 3jxfB1 THR 55 H 0.08 0.13 -0.33 -0.55 8.28 7.62 3jxfB1 THR 55 HA 0.06 0.05 0.36 -0.75 4.39 4.10 3jxfB1 THR 55 HB 0.04 0.25 -0.02 -0.04 4.32 4.55 3jxfB1 THR 55 HG23 0.04 -0.01 0.00 -0.04 1.22 1.22 3jxfB1 CYS 56 H 0.12 0.45 -0.35 -0.55 8.50 8.16 3jxfB1 CYS 56 HA 0.12 0.10 0.31 -0.75 4.58 4.36 3jxfB1 CYS 56 HB2 0.23 0.03 -0.15 -0.04 2.97 3.03 3jxfB1 CYS 56 HB3 0.31 0.00 -0.02 -0.04 2.97 3.22 3jxfB1 ASN 57 H 0.09 0.40 -0.50 -0.55 8.53 7.98 3jxfB1 ASN 57 HA 0.10 0.20 0.89 -0.75 4.76 5.19 3jxfB1 ASN 57 HB2 0.06 0.10 0.05 -0.04 2.88 3.04 3jxfB1 ASN 57 HB3 0.05 -0.06 0.13 -0.04 2.79 2.87 3jxfB1 ASN 57 HD21 0.08 -0.10 -0.12 -0.04 7.03 6.85 3jxfB1 ASN 57 HD22 0.08 0.17 -0.14 -0.04 7.74 7.81 3jxfB1 SER 58 H 0.09 0.50 -0.20 -0.55 8.46 8.31 3jxfB1 SER 58 HA 0.03 0.05 0.39 -0.75 4.49 4.21 3jxfB1 SER 58 HB2 0.05 -0.04 0.13 -0.04 3.95 4.05 3jxfB1 SER 58 HB3 0.06 0.08 0.18 -0.04 3.93 4.21 3jxfB1 PRO 59 HA 0.19 0.15 0.52 -0.51 4.44 4.79 3jxfB1 PRO 59 HB2 0.02 0.07 0.07 -0.04 2.28 2.39 3jxfB1 PRO 59 HB3 -0.44 -0.02 0.12 -0.04 2.02 1.64 3jxfB1 PRO 59 HG2 -0.05 0.01 0.06 -0.04 2.03 2.01 3jxfB1 PRO 59 HG3 -0.15 0.03 0.07 -0.04 2.03 1.94 3jxfB1 PRO 59 HD2 0.03 0.09 0.14 -0.04 3.68 3.91 3jxfB1 PRO 59 HD3 -0.01 0.09 0.23 -0.04 3.65 3.92 3jxfB1 LYS 60 H 0.14 0.05 -0.57 -0.55 8.42 7.48 3jxfB1 LYS 60 HA 0.21 0.29 0.85 -0.75 4.32 4.92 3jxfB1 LYS 60 HB2 0.12 -0.05 0.04 -0.04 1.87 1.94 3jxfB1 LYS 60 HB3 0.15 0.05 0.06 -0.04 1.79 2.01 3jxfB1 LYS 60 HG2 0.14 0.10 -0.06 -0.04 1.46 1.60 3jxfB1 LYS 60 HG3 0.11 -0.10 -0.20 -0.04 1.46 1.23 3jxfB1 LYS 60 HD2 0.11 -0.01 -0.02 -0.04 1.69 1.73 3jxfB1 LYS 60 HD3 0.09 -0.06 -0.01 -0.04 1.68 1.65 3jxfB1 LYS 60 HE2 0.07 -0.08 0.02 -0.04 2.99 2.95 3jxfB1 LYS 60 HE3 0.09 0.09 0.07 -0.04 2.99 3.20 3jxfB1 GLN 61 H 0.21 0.19 -0.34 -0.55 8.47 7.99 3jxfB1 GLN 61 HA 0.17 0.08 0.41 -0.75 4.36 4.27 3jxfB1 GLN 61 HB2 0.15 -0.04 -0.05 -0.04 2.15 2.17 3jxfB1 GLN 61 HB3 0.13 0.09 -0.07 -0.04 2.02 2.13 3jxfB1 GLN 61 HG2 0.15 0.05 -0.19 -0.04 2.40 2.37 3jxfB1 GLN 61 HG3 0.14 0.14 -0.08 -0.04 2.39 2.55 3jxfB1 GLN 61 HE21 0.10 0.25 -0.08 -0.04 6.97 7.21 3jxfB1 GLN 61 HE22 0.12 -0.22 -0.25 -0.04 7.69 7.29 3jxfB1 SER 62 H 0.18 0.21 0.06 -0.55 8.46 8.36 3jxfB1 SER 62 HA 0.06 0.14 0.67 -0.75 4.49 4.61 3jxfB1 SER 62 HB2 0.22 0.19 -0.10 -0.04 3.95 4.21 3jxfB1 SER 62 HB3 -0.24 -0.11 -0.02 -0.04 3.93 3.51 3jxfB1 PRO 63 HA -0.35 0.00 0.26 -0.51 4.44 3.84 3jxfB1 PRO 63 HB2 -0.76 0.07 -0.31 -0.04 2.28 1.23 3jxfB1 PRO 63 HB3 -0.92 -0.10 -0.14 -0.04 2.02 0.82 3jxfB1 PRO 63 HG2 -0.21 0.03 -0.27 -0.04 2.03 1.53 3jxfB1 PRO 63 HG3 -0.24 -0.03 -0.08 -0.04 2.03 1.64 3jxfB1 PRO 63 HD2 -0.07 0.31 0.01 -0.04 3.68 3.89 3jxfB1 PRO 63 HD3 -0.08 0.04 0.24 -0.04 3.65 3.80 3jxfB1 ILE 64 H -0.22 0.13 0.11 -0.55 8.25 7.72 3jxfB1 ILE 64 HA -0.18 0.17 0.81 -0.75 4.18 4.23 3jxfB1 ILE 64 HB -0.24 0.01 0.09 -0.04 1.89 1.71 3jxfB1 ILE 64 HG12 -0.72 -0.08 -0.12 -0.04 1.49 0.54 3jxfB1 ILE 64 HG13 -0.35 -0.08 -0.47 -0.04 1.21 0.27 3jxfB1 ILE 64 HG23 -0.15 0.06 -0.25 -0.04 0.93 0.55 3jxfB1 ILE 64 HD13 -0.70 0.03 -0.16 -0.04 0.88 0.00 3jxfB1 ASN 65 H -0.17 0.20 0.13 -0.55 8.53 8.14 3jxfB1 ASN 65 HA -0.10 0.16 0.93 -0.75 4.76 5.00 3jxfB1 ASN 65 HB2 -0.11 0.06 -0.04 -0.04 2.88 2.75 3jxfB1 ASN 65 HB3 -0.13 0.03 0.04 -0.04 2.79 2.69 3jxfB1 ASN 65 HD21 -0.09 -0.09 -0.28 -0.04 7.03 6.53 3jxfB1 ASN 65 HD22 -0.11 0.08 -0.21 -0.04 7.74 7.46 3jxfB1 ILE 66 H -0.12 0.59 0.21 -0.55 8.25 8.39 3jxfB1 ILE 66 HA -0.24 0.24 0.96 -0.75 4.18 4.38 3jxfB1 ILE 66 HB -0.28 0.03 0.16 -0.04 1.89 1.76 3jxfB1 ILE 66 HG12 -0.32 0.05 -0.17 -0.04 1.49 1.01 3jxfB1 ILE 66 HG13 -0.24 -0.02 -0.52 -0.04 1.21 0.39 3jxfB1 ILE 66 HG23 -0.85 -0.02 -0.29 -0.04 0.93 -0.27 3jxfB1 ILE 66 HD13 -0.14 0.00 -0.14 -0.04 0.88 0.56 3jxfB1 ASP 67 H -0.17 0.31 0.04 -0.55 8.40 8.03 3jxfB1 ASP 67 HA -0.10 0.05 0.95 -0.75 4.63 4.77 3jxfB1 ASP 67 HB2 -0.09 0.08 0.11 -0.04 2.71 2.75 3jxfB1 ASP 67 HB3 -0.07 -0.03 -0.01 -0.04 2.70 2.56 3jxfB1 GLU 68 H -0.05 0.19 0.11 -0.55 8.60 8.30 3jxfB1 GLU 68 HA -0.04 0.10 0.29 -0.75 4.29 3.88 3jxfB1 GLU 68 HB2 0.12 0.04 0.09 -0.04 2.09 2.30 3jxfB1 GLU 68 HB3 0.03 -0.04 0.13 -0.04 1.99 2.07 3jxfB1 GLU 68 HG2 0.07 0.01 -0.05 -0.04 2.34 2.33 3jxfB1 GLU 68 HG3 0.05 0.05 -0.29 -0.04 2.34 2.11 3jxfB1 ASP 69 H -0.02 0.04 -0.16 -0.55 8.40 7.71 3jxfB1 ASP 69 HA -0.00 0.12 0.39 -0.75 4.63 4.38 3jxfB1 ASP 69 HB2 -0.01 0.05 0.12 -0.04 2.71 2.83 3jxfB1 ASP 69 HB3 -0.01 -0.04 0.09 -0.04 2.70 2.70 3jxfB1 LEU 70 H -0.07 0.34 -0.52 -0.55 8.37 7.58 3jxfB1 LEU 70 HA -0.05 0.21 0.93 -0.75 4.35 4.68 3jxfB1 LEU 70 HB2 -0.10 0.00 0.07 -0.04 1.64 1.58 3jxfB1 LEU 70 HB3 -0.08 0.01 0.18 -0.04 1.64 1.71 3jxfB1 LEU 70 HG -0.06 -0.13 -0.13 -0.04 1.64 1.28 3jxfB1 LEU 70 HD13 -0.07 -0.01 0.00 -0.04 0.93 0.81 3jxfB1 LEU 70 HD23 -0.04 0.04 -0.06 -0.04 0.89 0.79 3jxfB1 THR 71 H -0.05 0.46 -0.05 -0.55 8.28 8.10 3jxfB1 THR 71 HA -0.11 0.14 0.81 -0.75 4.39 4.47 3jxfB1 THR 71 HB 0.02 0.04 -0.10 -0.04 4.32 4.23 3jxfB1 THR 71 HG23 -0.22 0.00 -0.13 -0.04 1.22 0.83 3jxfB1 GLN 72 H -0.13 0.66 0.38 -0.55 8.47 8.83 3jxfB1 GLN 72 HA -0.01 0.15 0.95 -0.75 4.36 4.70 3jxfB1 GLN 72 HB2 -0.09 0.03 0.06 -0.04 2.15 2.10 3jxfB1 GLN 72 HB3 -0.22 -0.01 0.15 -0.04 2.02 1.90 3jxfB1 GLN 72 HG2 0.15 -0.01 -0.45 -0.04 2.40 2.05 3jxfB1 GLN 72 HG3 0.05 0.02 -0.00 -0.04 2.39 2.41 3jxfB1 GLN 72 HE21 0.28 -0.01 -0.04 -0.04 6.97 7.15 3jxfB1 GLN 72 HE22 0.23 -0.02 -0.11 -0.04 7.69 7.75 3jxfB1 VAL 73 H 0.04 0.18 0.11 -0.55 8.24 8.03 3jxfB1 VAL 73 HA 0.09 0.18 0.67 -0.75 4.13 4.31 3jxfB1 VAL 73 HB 0.05 -0.03 0.14 -0.04 2.12 2.24 3jxfB1 VAL 73 HG13 0.14 0.00 -0.22 -0.04 0.97 0.85 3jxfB1 VAL 73 HG23 0.09 0.02 -0.02 -0.04 0.95 1.00 3jxfB1 ASN 74 H 0.08 0.69 0.27 -0.55 8.53 9.02 3jxfB1 ASN 74 HA 0.04 0.13 1.00 -0.75 4.76 5.17 3jxfB1 ASN 74 HB2 0.22 0.10 -0.16 -0.04 2.88 3.00 3jxfB1 ASN 74 HB3 0.08 0.00 0.11 -0.04 2.79 2.94 3jxfB1 ASN 74 HD21 -0.04 0.02 -0.05 -0.04 7.03 6.92 3jxfB1 ASN 74 HD22 0.02 0.05 -0.06 -0.04 7.74 7.71 3jxfB1 VAL 75 H -0.04 0.21 0.14 -0.55 8.24 8.00 3jxfB1 VAL 75 HA 0.02 0.14 0.56 -0.75 4.13 4.09 3jxfB1 VAL 75 HB -0.06 0.05 0.12 -0.04 2.12 2.19 3jxfB1 VAL 75 HG13 -0.32 0.01 -0.00 -0.04 0.97 0.61 3jxfB1 VAL 75 HG23 -0.06 0.01 -0.07 -0.04 0.95 0.78 3jxfB1 ASN 76 H -0.01 0.01 -0.19 -0.55 8.53 7.79 3jxfB1 ASN 76 HA -0.01 0.14 0.54 -0.75 4.76 4.68 3jxfB1 ASN 76 HB2 -0.03 -0.01 -0.04 -0.04 2.88 2.76 3jxfB1 ASN 76 HB3 -0.02 0.03 0.05 -0.04 2.79 2.81 3jxfB1 ASN 76 HD21 -0.01 -0.00 -0.01 -0.04 7.03 6.97 3jxfB1 ASN 76 HD22 -0.01 0.02 0.00 -0.04 7.74 7.71 3jxfB1 LEU 77 H 0.00 0.11 -0.48 -0.55 8.37 7.45 3jxfB1 LEU 77 HA 0.01 0.10 0.35 -0.75 4.35 4.06 3jxfB1 LEU 77 HB2 0.01 0.16 0.09 -0.04 1.64 1.86 3jxfB1 LEU 77 HB3 0.09 -0.02 -0.13 -0.04 1.64 1.54 3jxfB1 LEU 77 HG -0.00 0.06 -0.10 -0.04 1.64 1.55 3jxfB1 LEU 77 HD13 0.13 -0.03 -0.16 -0.04 0.93 0.83 3jxfB1 LEU 77 HD23 -0.05 -0.02 -0.12 -0.04 0.89 0.66 3jxfB1 LYS 78 H 0.03 0.74 0.32 -0.55 8.42 8.95 3jxfB1 LYS 78 HA 0.02 0.11 0.64 -0.75 4.32 4.33 3jxfB1 LYS 78 HB2 -0.01 -0.22 0.08 -0.04 1.87 1.68 3jxfB1 LYS 78 HB3 -0.02 0.06 -0.02 -0.04 1.79 1.78 3jxfB1 LYS 78 HG2 -0.00 0.16 -0.02 -0.04 1.46 1.56 3jxfB1 LYS 78 HG3 -0.01 -0.14 -0.30 -0.04 1.46 0.96 3jxfB1 LYS 78 HD2 -0.01 -0.04 -0.06 -0.04 1.69 1.53 3jxfB1 LYS 78 HD3 -0.00 0.09 -0.08 -0.04 1.68 1.64 3jxfB1 LYS 78 HE2 -0.01 0.11 -0.06 -0.04 2.99 2.99 3jxfB1 LYS 78 HE3 -0.01 -0.12 -0.09 -0.04 2.99 2.73 3jxfB1 LYS 79 H 0.02 0.14 0.17 -0.55 8.42 8.20 3jxfB1 LYS 79 HA 0.09 0.02 0.47 -0.75 4.32 4.15 3jxfB1 LYS 79 HB2 0.03 0.03 0.15 -0.04 1.87 2.04 3jxfB1 LYS 79 HB3 -0.01 -0.03 0.07 -0.04 1.79 1.79 3jxfB1 LYS 79 HG2 -0.02 0.18 -0.16 -0.04 1.46 1.42 3jxfB1 LYS 79 HG3 0.04 -0.06 0.08 -0.04 1.46 1.49 3jxfB1 LYS 79 HD2 0.00 -0.01 -0.01 -0.04 1.69 1.62 3jxfB1 LYS 79 HD3 0.02 -0.03 0.01 -0.04 1.68 1.63 3jxfB1 LYS 79 HE2 0.03 -0.01 0.04 -0.04 2.99 3.02 3jxfB1 LYS 79 HE3 0.03 0.02 0.06 -0.04 2.99 3.06 3jxfB1 LEU 80 H -0.04 0.08 0.18 -0.55 8.37 8.05 3jxfB1 LEU 80 HA -0.32 0.22 0.59 -0.75 4.35 4.08 3jxfB1 LEU 80 HB2 -0.16 -0.00 0.14 -0.04 1.64 1.58 3jxfB1 LEU 80 HB3 -0.77 -0.04 -0.10 -0.04 1.64 0.69 3jxfB1 LEU 80 HG -0.49 -0.00 -0.09 -0.04 1.64 1.01 3jxfB1 LEU 80 HD13 -0.45 0.02 -0.13 -0.04 0.93 0.33 3jxfB1 LEU 80 HD23 -0.39 -0.00 -0.04 -0.04 0.89 0.42 3jxfB1 LYS 81 H -0.45 0.70 0.33 -0.55 8.42 8.45 3jxfB1 LYS 81 HA -0.24 0.11 0.87 -0.75 4.32 4.31 3jxfB1 LYS 81 HB2 -0.14 0.09 -0.10 -0.04 1.87 1.68 3jxfB1 LYS 81 HB3 -0.18 -0.06 0.12 -0.04 1.79 1.64 3jxfB1 LYS 81 HG2 -0.07 -0.03 -0.12 -0.04 1.46 1.20 3jxfB1 LYS 81 HG3 -0.09 0.01 -0.25 -0.04 1.46 1.09 3jxfB1 LYS 81 HD2 -0.05 0.01 -0.02 -0.04 1.69 1.59 3jxfB1 LYS 81 HD3 -0.06 0.03 -0.07 -0.04 1.68 1.53 3jxfB1 LYS 81 HE2 -0.02 -0.01 -0.04 -0.04 2.99 2.88 3jxfB1 LYS 81 HE3 -0.03 -0.01 -0.06 -0.04 2.99 2.85 3jxfB1 PHE 82 H -0.13 0.20 0.13 -0.55 8.34 7.98 3jxfB1 PHE 82 HA -0.52 0.31 1.07 -0.75 4.62 4.73 3jxfB1 PHE 82 HB2 -0.33 -0.04 0.11 -0.04 3.15 2.84 3jxfB1 PHE 82 HB3 -1.08 -0.07 0.01 -0.04 3.06 1.88 3jxfB1 PHE 82 HD2 -1.50 0.01 -0.06 -0.04 7.28 5.69 3jxfB1 PHE 82 HE2 -0.48 0.02 -0.11 -0.04 7.38 6.77 3jxfB1 PHE 82 HZ -0.12 0.04 -0.09 -0.04 7.32 7.11 3jxfB1 GLN 83 H 0.11 0.94 0.35 -0.55 8.47 9.32 3jxfB1 GLN 83 HA 0.13 0.12 1.01 -0.75 4.36 4.87 3jxfB1 GLN 83 HB2 0.05 0.04 -0.08 -0.04 2.15 2.12 3jxfB1 GLN 83 HB3 0.12 0.01 0.14 -0.04 2.02 2.25 3jxfB1 GLN 83 HG2 0.11 0.03 -0.15 -0.04 2.40 2.35 3jxfB1 GLN 83 HG3 0.07 -0.03 0.05 -0.04 2.39 2.45 3jxfB1 GLN 83 HE21 0.03 0.01 -0.03 -0.04 6.97 6.94 3jxfB1 GLN 83 HE22 0.04 -0.00 -0.03 -0.04 7.69 7.66 3jxfB1 GLY 84 H 0.19 0.18 0.14 -0.55 8.43 8.39 3jxfB1 GLY 84 HA2 0.16 0.03 0.37 -0.51 4.01 4.05 3jxfB1 GLY 84 HA3 0.23 0.33 0.61 -0.51 4.01 4.67 3jxfB1 TRP 85 H 0.63 0.13 -0.43 -0.55 7.97 7.75 3jxfB1 TRP 85 HA 0.12 0.16 0.40 -0.75 4.62 4.54 3jxfB1 TRP 85 HB2 0.00 0.02 -0.06 -0.04 3.23 3.16 3jxfB1 TRP 85 HB3 -0.15 -0.07 -0.04 -0.04 3.23 2.93 3jxfB1 TRP 85 HD1 0.24 0.06 -0.23 -0.04 7.22 7.25 3jxfB1 TRP 85 HE1 0.21 0.02 -0.35 -0.04 10.20 10.04 3jxfB1 TRP 85 HE3 -0.34 -0.04 -0.26 -0.04 7.59 6.91 3jxfB1 TRP 85 HZ2 0.14 0.01 -0.22 -0.04 7.44 7.33 3jxfB1 TRP 85 HZ3 -0.12 0.05 -0.15 -0.04 7.13 6.88 3jxfB1 TRP 85 HH2 0.11 0.02 -0.14 -0.04 7.19 7.14 3jxfB1 ASP 86 H 0.22 0.03 -0.28 -0.55 8.40 7.82 3jxfB1 ASP 86 HA 0.08 0.07 0.53 -0.75 4.63 4.55 3jxfB1 ASP 86 HB2 0.05 0.05 0.09 -0.04 2.71 2.85 3jxfB1 ASP 86 HB3 0.07 0.02 0.02 -0.04 2.70 2.77 3jxfB1 LYS 87 H 0.14 0.22 -0.53 -0.55 8.42 7.70 3jxfB1 LYS 87 HA 0.02 0.12 0.67 -0.75 4.32 4.38 3jxfB1 LYS 87 HB2 0.04 0.14 0.03 -0.04 1.87 2.03 3jxfB1 LYS 87 HB3 -0.00 0.01 0.08 -0.04 1.79 1.84 3jxfB1 LYS 87 HG2 0.08 -0.19 -0.04 -0.04 1.46 1.27 3jxfB1 LYS 87 HG3 0.03 0.04 0.02 -0.04 1.46 1.50 3jxfB1 LYS 87 HD2 0.02 0.05 -0.02 -0.04 1.69 1.70 3jxfB1 LYS 87 HD3 0.04 -0.04 -0.31 -0.04 1.68 1.32 3jxfB1 LYS 87 HE2 0.02 0.02 -0.01 -0.04 2.99 2.99 3jxfB1 LYS 87 HE3 0.02 0.04 -0.02 -0.04 2.99 2.98 3jxfB1 THR 88 H -0.03 0.07 0.12 -0.55 8.28 7.90 3jxfB1 THR 88 HA -0.10 0.10 0.35 -0.75 4.39 3.99 3jxfB1 THR 88 HB -0.06 -0.01 0.06 -0.04 4.32 4.27 3jxfB1 THR 88 HG23 -0.08 0.06 -0.02 -0.04 1.22 1.14 3jxfB1 SER 89 H -0.35 0.37 0.35 -0.55 8.46 8.29 3jxfB1 SER 89 HA -0.20 -0.04 0.51 -0.75 4.49 4.01 3jxfB1 SER 89 HB2 -0.38 0.05 0.10 -0.04 3.95 3.67 3jxfB1 SER 89 HB3 -1.25 0.01 0.17 -0.04 3.93 2.82 3jxfB1 LEU 90 H -0.13 -0.03 0.19 -0.55 8.37 7.84 3jxfB1 LEU 90 HA -0.08 0.15 0.55 -0.75 4.35 4.22 3jxfB1 LEU 90 HB2 -0.06 -0.03 0.01 -0.04 1.64 1.52 3jxfB1 LEU 90 HB3 -0.05 -0.05 0.09 -0.04 1.64 1.60 3jxfB1 LEU 90 HG -0.15 -0.07 0.07 -0.04 1.64 1.46 3jxfB1 LEU 90 HD13 -0.08 0.00 -0.13 -0.04 0.93 0.69 3jxfB1 LEU 90 HD23 -0.08 0.03 -0.01 -0.04 0.89 0.79 3jxfB1 GLU 91 H -0.04 0.12 0.15 -0.55 8.60 8.28 3jxfB1 GLU 91 HA -0.07 0.17 0.27 -0.75 4.29 3.92 3jxfB1 GLU 91 HB2 -0.03 -0.01 0.15 -0.04 2.09 2.15 3jxfB1 GLU 91 HB3 -0.02 -0.00 0.05 -0.04 1.99 1.97 3jxfB1 GLU 91 HG2 -0.04 0.01 -0.02 -0.04 2.34 2.26 3jxfB1 GLU 91 HG3 -0.05 0.05 0.08 -0.04 2.34 2.38 3jxfB1 ASN 92 H -0.01 -0.00 -0.26 -0.55 8.53 7.71 3jxfB1 ASN 92 HA -0.10 0.22 0.71 -0.75 4.76 4.84 3jxfB1 ASN 92 HB2 0.25 0.05 0.18 -0.04 2.88 3.31 3jxfB1 ASN 92 HB3 0.11 0.00 0.03 -0.04 2.79 2.89 3jxfB1 ASN 92 HD21 0.04 0.01 0.01 -0.04 7.03 7.04 3jxfB1 ASN 92 HD22 0.09 0.04 0.04 -0.04 7.74 7.86 3jxfB1 THR 93 H -0.11 0.37 -0.49 -0.55 8.28 7.50 3jxfB1 THR 93 HA 0.11 0.21 0.84 -0.75 4.39 4.80 3jxfB1 THR 93 HB 0.06 0.08 0.13 -0.04 4.32 4.54 3jxfB1 THR 93 HG23 0.24 0.01 -0.13 -0.04 1.22 1.30 3jxfB1 PHE 94 H 0.30 0.29 0.23 -0.55 8.34 8.61 3jxfB1 PHE 94 HA 0.05 0.28 0.98 -0.75 4.62 5.18 3jxfB1 PHE 94 HB2 0.03 -0.02 0.08 -0.04 3.15 3.19 3jxfB1 PHE 94 HB3 0.02 0.08 -0.04 -0.04 3.06 3.09 3jxfB1 PHE 94 HD2 0.01 0.08 -0.25 -0.04 7.28 7.08 3jxfB1 PHE 94 HE2 0.00 -0.02 -0.09 -0.04 7.38 7.23 3jxfB1 PHE 94 HZ 0.00 -0.02 -0.06 -0.04 7.32 7.21 3jxfB1 ILE 95 H 0.15 0.58 0.35 -0.55 8.25 8.77 3jxfB1 ILE 95 HA 0.16 0.28 0.99 -0.75 4.18 4.86 3jxfB1 ILE 95 HB 0.05 -0.05 -0.04 -0.04 1.89 1.80 3jxfB1 ILE 95 HG12 0.06 -0.02 -0.19 -0.04 1.49 1.30 3jxfB1 ILE 95 HG13 0.12 0.03 -0.26 -0.04 1.21 1.06 3jxfB1 ILE 95 HG23 0.03 0.04 -0.14 -0.04 0.93 0.82 3jxfB1 ILE 95 HD13 -0.06 -0.02 -0.23 -0.04 0.88 0.52 3jxfB1 HIS 96 H 0.16 0.15 0.19 -0.55 8.41 8.36 3jxfB1 HIS 96 HA 0.03 0.37 1.01 -0.75 4.63 5.28 3jxfB1 HIS 96 HB2 0.05 0.01 -0.37 -0.04 3.26 2.91 3jxfB1 HIS 96 HB3 0.06 0.02 0.03 -0.04 3.20 3.27 3jxfB1 HIS 96 HD2 0.01 -0.06 -0.10 -0.04 6.97 6.77 3jxfB1 HIS 96 HE1 -0.11 0.05 -0.06 -0.04 7.75 7.59 3jxfB1 ASN 97 H 0.04 0.67 0.24 -0.55 8.53 8.93 3jxfB1 ASN 97 HA -0.08 0.12 0.93 -0.75 4.76 4.97 3jxfB1 ASN 97 HB2 -0.01 0.28 0.22 -0.04 2.88 3.33 3jxfB1 ASN 97 HB3 -0.08 -0.04 0.34 -0.04 2.79 2.97 3jxfB1 ASN 97 HD21 0.08 0.41 0.08 -0.04 7.03 7.57 3jxfB1 ASN 97 HD22 0.03 0.23 -0.47 -0.04 7.74 7.50 3jxfB1 THR 98 H -0.23 0.56 0.42 -0.55 8.28 8.48 3jxfB1 THR 98 HA -0.58 0.17 0.56 -0.75 4.39 3.79 3jxfB1 THR 98 HB -0.15 0.03 0.16 -0.04 4.32 4.32 3jxfB1 THR 98 HG23 -0.23 0.05 0.00 -0.04 1.22 1.00 3jxfB1 GLY 99 H -0.19 0.18 -0.15 -0.55 8.43 7.73 3jxfB1 GLY 99 HA2 0.05 0.12 0.41 -0.51 4.01 4.08 3jxfB1 GLY 99 HA3 0.03 0.15 0.75 -0.51 4.01 4.43 3jxfB1 LYS 100 H -0.06 -0.02 -0.41 -0.55 8.42 7.37 3jxfB1 LYS 100 HA 0.02 0.21 0.90 -0.75 4.32 4.69 3jxfB1 LYS 100 HB2 0.05 -0.04 -0.02 -0.04 1.87 1.82 3jxfB1 LYS 100 HB3 0.18 0.01 0.05 -0.04 1.79 1.99 3jxfB1 LYS 100 HG2 -0.30 0.03 -0.14 -0.04 1.46 1.01 3jxfB1 LYS 100 HG3 -0.73 0.01 -0.03 -0.04 1.46 0.67 3jxfB1 LYS 100 HD2 -0.48 -0.05 0.06 -0.04 1.69 1.17 3jxfB1 LYS 100 HD3 -0.26 0.13 -0.09 -0.04 1.68 1.41 3jxfB1 LYS 100 HE2 -2.36 -0.02 0.03 -0.04 2.99 0.59 3jxfB1 LYS 100 HE3 -0.85 -0.09 0.17 -0.04 2.99 2.17 3jxfB1 THR 101 H 0.04 0.02 0.20 -0.55 8.28 7.98 3jxfB1 THR 101 HA 0.14 0.18 0.45 -0.75 4.39 4.40 3jxfB1 THR 101 HB 0.03 0.25 -0.01 -0.04 4.32 4.55 3jxfB1 THR 101 HG23 0.11 -0.05 -0.22 -0.04 1.22 1.03 3jxfB1 VAL 102 H 0.53 0.20 0.22 -0.55 8.24 8.65 3jxfB1 VAL 102 HA 0.11 0.32 1.04 -0.75 4.13 4.84 3jxfB1 VAL 102 HB 0.08 -0.01 -0.04 -0.04 2.12 2.10 3jxfB1 VAL 102 HG13 0.09 0.02 -0.05 -0.04 0.97 0.98 3jxfB1 VAL 102 HG23 0.24 -0.01 0.05 -0.04 0.95 1.18 3jxfB1 GLU 103 H 0.11 0.64 0.35 -0.55 8.60 9.15 3jxfB1 GLU 103 HA 0.21 0.38 1.12 -0.75 4.29 5.24 3jxfB1 GLU 103 HB2 0.10 -0.06 -0.06 -0.04 2.09 2.04 3jxfB1 GLU 103 HB3 0.09 0.04 0.14 -0.04 1.99 2.21 3jxfB1 GLU 103 HG2 0.13 -0.01 -0.38 -0.04 2.34 2.04 3jxfB1 GLU 103 HG3 0.09 0.00 -0.03 -0.04 2.34 2.36 3jxfB1 ILE 104 H 0.18 0.60 0.44 -0.55 8.25 8.91 3jxfB1 ILE 104 HA 0.16 0.34 1.16 -0.75 4.18 5.09 3jxfB1 ILE 104 HB 0.13 -0.10 0.15 -0.04 1.89 2.03 3jxfB1 ILE 104 HG12 0.10 0.04 -0.11 -0.04 1.49 1.48 3jxfB1 ILE 104 HG13 0.24 -0.02 -0.21 -0.04 1.21 1.18 3jxfB1 ILE 104 HG23 0.16 0.00 -0.27 -0.04 0.93 0.78 3jxfB1 ILE 104 HD13 0.10 -0.02 -0.10 -0.04 0.88 0.82 3jxfB1 ASN 105 H 0.17 0.61 0.28 -0.55 8.53 9.04 3jxfB1 ASN 105 HA 0.10 0.18 1.05 -0.75 4.76 5.33 3jxfB1 ASN 105 HB2 0.14 -0.03 0.26 -0.04 2.88 3.21 3jxfB1 ASN 105 HB3 0.10 0.05 0.10 -0.04 2.79 3.00 3jxfB1 ASN 105 HD21 0.12 -0.01 -0.08 -0.04 7.03 7.02 3jxfB1 ASN 105 HD22 0.10 0.03 -0.03 -0.04 7.74 7.81 3jxfB1 LEU 106 H 0.11 0.62 0.24 -0.55 8.37 8.79 3jxfB1 LEU 106 HA 0.17 -0.06 0.36 -0.75 4.35 4.07 3jxfB1 LEU 106 HB2 0.15 0.08 0.13 -0.04 1.64 1.97 3jxfB1 LEU 106 HB3 0.31 -0.07 0.03 -0.04 1.64 1.86 3jxfB1 LEU 106 HG 0.08 0.07 -0.30 -0.04 1.64 1.45 3jxfB1 LEU 106 HD13 -0.10 -0.03 -0.31 -0.04 0.93 0.45 3jxfB1 LEU 106 HD23 0.18 -0.02 -0.15 -0.04 0.89 0.86 3jxfB1 THR 107 H 0.06 -0.10 0.25 -0.55 8.28 7.94 3jxfB1 THR 107 HA 0.03 0.28 0.99 -0.75 4.39 4.93 3jxfB1 THR 107 HB -0.02 -0.17 0.05 -0.04 4.32 4.14 3jxfB1 THR 107 HG23 -0.00 -0.02 -0.06 -0.04 1.22 1.10 3jxfB1 ASN 108 H -0.25 -0.10 0.18 -0.55 8.53 7.81 3jxfB1 ASN 108 HA -0.28 0.05 0.36 -0.75 4.76 4.14 3jxfB1 ASN 108 HB2 -2.41 -0.02 -0.01 -0.04 2.88 0.40 3jxfB1 ASN 108 HB3 -0.83 0.05 -0.02 -0.04 2.79 1.95 3jxfB1 ASN 108 HD21 -0.16 0.45 0.01 -0.04 7.03 7.28 3jxfB1 ASN 108 HD22 -0.26 0.00 -0.05 -0.04 7.74 7.38 3jxfB1 ASP 109 H -0.23 0.11 0.11 -0.55 8.40 7.83 3jxfB1 ASP 109 HA -0.07 0.20 0.70 -0.75 4.63 4.71 3jxfB1 ASP 109 HB2 -0.06 0.02 0.14 -0.04 2.71 2.77 3jxfB1 ASP 109 HB3 -0.05 -0.05 0.23 -0.04 2.70 2.79 3jxfB1 TYR 110 H -0.09 0.48 -0.15 -0.55 8.29 7.98 3jxfB1 TYR 110 HA 0.14 0.15 0.72 -0.75 4.56 4.82 3jxfB1 TYR 110 HB2 -0.13 0.13 0.17 -0.04 3.06 3.20 3jxfB1 TYR 110 HB3 -0.46 -0.03 -0.06 -0.04 2.98 2.39 3jxfB1 TYR 110 HD2 -0.18 0.09 -0.23 -0.04 7.15 6.79 3jxfB1 TYR 110 HE2 -0.16 0.05 0.01 -0.04 6.85 6.71 3jxfB1 ARG 111 H 0.50 0.69 0.42 -0.55 8.46 9.52 3jxfB1 ARG 111 HA 0.28 0.38 1.28 -0.75 4.34 5.52 3jxfB1 ARG 111 HB2 0.14 -0.09 0.09 -0.04 1.90 1.99 3jxfB1 ARG 111 HB3 0.10 0.01 0.03 -0.04 1.80 1.90 3jxfB1 ARG 111 HG2 0.08 0.04 -0.25 -0.04 1.67 1.50 3jxfB1 ARG 111 HG3 0.12 0.07 -0.35 -0.04 1.67 1.46 3jxfB1 ARG 111 HD2 0.05 -0.04 -0.07 -0.04 3.22 3.12 3jxfB1 ARG 111 HD3 0.02 -0.01 -0.11 -0.04 3.22 3.09 3jxfB1 VAL 112 H 0.20 0.61 0.38 -0.55 8.24 8.88 3jxfB1 VAL 112 HA -0.17 0.35 1.03 -0.75 4.13 4.59 3jxfB1 VAL 112 HB 0.06 -0.05 -0.20 -0.04 2.12 1.89 3jxfB1 VAL 112 HG13 0.21 0.00 -0.15 -0.04 0.97 0.99 3jxfB1 VAL 112 HG23 -0.47 0.01 -0.13 -0.04 0.95 0.32 3jxfB1 SER 113 H -0.25 0.51 0.38 -0.55 8.46 8.56 3jxfB1 SER 113 HA 0.06 0.22 0.63 -0.75 4.49 4.65 3jxfB1 SER 113 HB2 -0.01 0.07 -0.11 -0.04 3.95 3.86 3jxfB1 SER 113 HB3 -0.01 -0.09 -0.19 -0.04 3.93 3.59 3jxfB1 GLY 114 H -0.02 0.30 0.17 -0.55 8.43 8.33 3jxfB1 GLY 114 HA2 -0.06 0.03 0.23 -0.51 4.01 3.69 3jxfB1 GLY 114 HA3 -0.15 0.18 0.76 -0.51 4.01 4.29 3jxfB1 GLY 115 H -0.00 0.85 0.21 -0.55 8.43 8.94 3jxfB1 GLY 115 HA2 0.16 0.05 0.33 -0.51 4.01 4.04 3jxfB1 GLY 115 HA3 -0.00 0.08 0.66 -0.51 4.01 4.24 3jxfB1 VAL 116 H -0.01 0.24 0.14 -0.55 8.24 8.06 3jxfB1 VAL 116 HA -0.05 0.09 0.27 -0.75 4.13 3.69 3jxfB1 VAL 116 HB -0.06 0.01 0.12 -0.04 2.12 2.15 3jxfB1 VAL 116 HG13 -0.09 -0.00 -0.03 -0.04 0.97 0.81 3jxfB1 VAL 116 HG23 -0.01 0.01 -0.08 -0.04 0.95 0.84 3jxfB1 SER 117 H 0.00 0.29 -0.61 -0.55 8.46 7.60 3jxfB1 SER 117 HA -0.00 0.12 0.24 -0.75 4.49 4.09 3jxfB1 SER 117 HB2 0.01 -0.05 0.19 -0.04 3.95 4.06 3jxfB1 SER 117 HB3 0.02 0.23 -0.19 -0.04 3.93 3.94 3jxfB1 GLU 118 H -0.00 0.16 0.11 -0.55 8.60 8.32 3jxfB1 GLU 118 HA -0.01 0.16 0.72 -0.75 4.29 4.40 3jxfB1 GLU 118 HB2 -0.02 0.00 0.02 -0.04 2.09 2.05 3jxfB1 GLU 118 HB3 -0.02 0.02 0.09 -0.04 1.99 2.04 3jxfB1 GLU 118 HG2 -0.02 0.05 -0.12 -0.04 2.34 2.21 3jxfB1 GLU 118 HG3 -0.01 -0.04 -0.08 -0.04 2.34 2.17 3jxfB1 MET 119 H 0.01 -0.02 -0.14 -0.55 8.47 7.78 3jxfB1 MET 119 HA -0.09 0.01 0.40 -0.75 4.52 4.08 3jxfB1 MET 119 HB2 -0.05 -0.01 0.06 -0.04 2.15 2.11 3jxfB1 MET 119 HB3 0.04 0.01 -0.04 -0.04 2.03 2.00 3jxfB1 MET 119 HG2 -0.71 0.10 -0.33 -0.04 2.63 1.64 3jxfB1 MET 119 HG3 -0.25 -0.03 0.02 -0.04 2.56 2.26 3jxfB1 MET 119 HE3 -0.05 -0.00 -0.01 -0.04 2.10 2.01 3jxfB1 VAL 120 H -0.16 0.07 0.19 -0.55 8.24 7.79 3jxfB1 VAL 120 HA 0.01 0.27 0.81 -0.75 4.13 4.47 3jxfB1 VAL 120 HB -0.08 -0.07 0.13 -0.04 2.12 2.06 3jxfB1 VAL 120 HG13 -0.01 -0.02 -0.20 -0.04 0.97 0.70 3jxfB1 VAL 120 HG23 -0.03 0.03 -0.06 -0.04 0.95 0.85 3jxfB1 PHE 121 H 0.22 0.76 0.38 -0.55 8.34 9.15 3jxfB1 PHE 121 HA -0.06 0.14 0.93 -0.75 4.62 4.87 3jxfB1 PHE 121 HB2 0.01 0.06 0.02 -0.04 3.15 3.20 3jxfB1 PHE 121 HB3 0.02 -0.07 -0.13 -0.04 3.06 2.84 3jxfB1 PHE 121 HD2 0.01 0.06 -0.26 -0.04 7.28 7.05 3jxfB1 PHE 121 HE2 0.00 0.06 -0.33 -0.04 7.38 7.08 3jxfB1 PHE 121 HZ -0.00 -0.01 -0.22 -0.04 7.32 7.05 3jxfB1 LYS 122 H -0.16 0.65 0.42 -0.55 8.42 8.78 3jxfB1 LYS 122 HA 0.09 0.36 1.16 -0.75 4.32 5.17 3jxfB1 LYS 122 HB2 -0.16 -0.04 0.07 -0.04 1.87 1.70 3jxfB1 LYS 122 HB3 -0.68 -0.08 0.17 -0.04 1.79 1.16 3jxfB1 LYS 122 HG2 0.06 -0.05 -0.33 -0.04 1.46 1.09 3jxfB1 LYS 122 HG3 0.05 0.15 0.04 -0.04 1.46 1.67 3jxfB1 LYS 122 HD2 -0.01 -0.04 -0.02 -0.04 1.69 1.58 3jxfB1 LYS 122 HD3 0.01 -0.05 -0.04 -0.04 1.68 1.56 3jxfB1 LYS 122 HE2 0.15 0.02 -0.06 -0.04 2.99 3.05 3jxfB1 LYS 122 HE3 0.04 0.03 0.02 -0.04 2.99 3.04 3jxfB1 ALA 123 H 0.23 0.61 0.24 -0.55 8.40 8.93 3jxfB1 ALA 123 HA 0.18 0.12 0.69 -0.75 4.34 4.57 3jxfB1 ALA 123 HB3 0.14 -0.02 -0.06 -0.04 1.41 1.43 3jxfB1 SER 124 H 0.13 0.54 0.49 -0.55 8.46 9.08 3jxfB1 SER 124 HA 0.15 0.24 1.15 -0.75 4.49 5.28 3jxfB1 SER 124 HB2 0.21 0.07 0.15 -0.04 3.95 4.33 3jxfB1 SER 124 HB3 0.42 0.01 -0.17 -0.04 3.93 4.15 3jxfB1 LYS 125 H -0.02 0.30 0.40 -0.55 8.42 8.54 3jxfB1 LYS 125 HA 0.03 0.40 1.19 -0.75 4.32 5.18 3jxfB1 LYS 125 HB2 -0.34 -0.09 0.11 -0.04 1.87 1.51 3jxfB1 LYS 125 HB3 -0.07 0.05 0.02 -0.04 1.79 1.75 3jxfB1 LYS 125 HG2 -0.01 0.12 0.05 -0.04 1.46 1.58 3jxfB1 LYS 125 HG3 -0.12 -0.10 -0.29 -0.04 1.46 0.90 3jxfB1 LYS 125 HD2 -0.33 -0.09 -0.07 -0.04 1.69 1.15 3jxfB1 LYS 125 HD3 -0.21 0.03 -0.06 -0.04 1.68 1.39 3jxfB1 LYS 125 HE2 0.09 -0.03 -0.05 -0.04 2.99 2.97 3jxfB1 LYS 125 HE3 0.04 0.06 -0.05 -0.04 2.99 2.99 3jxfB1 ILE 126 H 0.07 0.56 0.42 -0.55 8.25 8.76 3jxfB1 ILE 126 HA 0.04 0.35 1.14 -0.75 4.18 4.96 3jxfB1 ILE 126 HB 0.08 -0.10 0.19 -0.04 1.89 2.02 3jxfB1 ILE 126 HG12 -0.05 0.05 -0.12 -0.04 1.49 1.33 3jxfB1 ILE 126 HG13 0.01 -0.04 -0.25 -0.04 1.21 0.90 3jxfB1 ILE 126 HG23 -0.22 0.02 -0.07 -0.04 0.93 0.61 3jxfB1 ILE 126 HD13 -0.05 -0.01 -0.10 -0.04 0.88 0.69 3jxfB1 THR 127 H 0.08 0.53 0.42 -0.55 8.28 8.76 3jxfB1 THR 127 HA 0.19 0.35 1.05 -0.75 4.39 5.23 3jxfB1 THR 127 HB 0.11 0.03 0.14 -0.04 4.32 4.56 3jxfB1 THR 127 HG23 0.13 -0.01 -0.19 -0.04 1.22 1.11 3jxfB1 PHE 128 H 0.25 0.23 0.32 -0.55 8.34 8.60 3jxfB1 PHE 128 HA 0.15 0.32 1.15 -0.75 4.62 5.49 3jxfB1 PHE 128 HB2 0.46 -0.07 0.12 -0.04 3.15 3.62 3jxfB1 PHE 128 HB3 0.09 0.01 0.01 -0.04 3.06 3.12 3jxfB1 PHE 128 HD2 0.03 0.12 -0.10 -0.04 7.28 7.29 3jxfB1 PHE 128 HE2 0.16 -0.02 -0.14 -0.04 7.38 7.34 3jxfB1 PHE 128 HZ 0.17 -0.04 -0.11 -0.04 7.32 7.30 3jxfB1 HIS 129 H 0.32 0.46 0.37 -0.55 8.41 9.02 3jxfB1 HIS 129 HA -0.10 0.20 0.92 -0.75 4.63 4.90 3jxfB1 HIS 129 HB2 0.12 -0.19 0.13 -0.04 3.26 3.28 3jxfB1 HIS 129 HB3 0.07 0.16 0.02 -0.04 3.20 3.40 3jxfB1 HIS 129 HD2 0.19 -0.02 -0.22 -0.04 6.97 6.88 3jxfB1 HIS 129 HE1 0.26 -0.02 -0.06 -0.04 7.75 7.88 3jxfB1 TRP 130 H -0.43 0.19 0.18 -0.55 7.97 7.36 3jxfB1 TRP 130 HA 0.00 0.23 0.79 -0.75 4.62 4.89 3jxfB1 TRP 130 HB2 -0.07 -0.06 0.16 -0.04 3.23 3.23 3jxfB1 TRP 130 HB3 -0.25 -0.01 -0.12 -0.04 3.23 2.80 3jxfB1 TRP 130 HD1 0.06 0.05 -0.25 -0.04 7.22 7.04 3jxfB1 TRP 130 HE1 0.11 0.55 0.01 -0.04 10.20 10.83 3jxfB1 TRP 130 HE3 -0.11 -0.13 -0.45 -0.04 7.59 6.86 3jxfB1 TRP 130 HZ2 0.14 0.13 -0.06 -0.04 7.44 7.60 3jxfB1 TRP 130 HZ3 0.20 -0.11 -0.01 -0.04 7.13 7.17 3jxfB1 TRP 130 HH2 0.14 -0.11 -0.10 -0.04 7.19 7.08 3jxfB1 GLY 131 H 0.28 0.25 0.26 -0.55 8.43 8.67 3jxfB1 GLY 131 HA2 0.25 0.12 0.88 -0.51 4.01 4.75 3jxfB1 GLY 131 HA3 0.16 0.16 0.37 -0.51 4.01 4.18 3jxfB1 LYS 132 H 0.12 0.17 0.18 -0.55 8.42 8.34 3jxfB1 LYS 132 HA 0.16 0.29 0.88 -0.75 4.32 4.90 3jxfB1 LYS 132 HB2 0.07 -0.09 0.08 -0.04 1.87 1.88 3jxfB1 LYS 132 HB3 0.06 0.06 0.14 -0.04 1.79 2.00 3jxfB1 LYS 132 HG2 0.09 -0.07 -0.12 -0.04 1.46 1.32 3jxfB1 LYS 132 HG3 0.06 0.00 -0.02 -0.04 1.46 1.46 3jxfB1 LYS 132 HD2 0.09 0.06 0.03 -0.04 1.69 1.82 3jxfB1 LYS 132 HD3 0.10 0.05 -0.19 -0.04 1.68 1.60 3jxfB1 LYS 132 HE2 0.05 -0.02 -0.02 -0.04 2.99 2.95 3jxfB1 LYS 132 HE3 0.06 0.05 -0.05 -0.04 2.99 3.01 3jxfB1 CYS 133 H 0.15 0.03 -0.01 -0.55 8.50 8.12 3jxfB1 CYS 133 HA 0.05 0.06 0.30 -0.75 4.58 4.23 3jxfB1 CYS 133 HB2 0.01 0.18 -0.04 -0.04 2.97 3.08 3jxfB1 CYS 133 HB3 -0.02 -0.02 -0.04 -0.04 2.97 2.85 3jxfB1 ASN 134 H 0.04 -0.08 -0.30 -0.55 8.53 7.64 3jxfB1 ASN 134 HA 0.00 0.26 0.85 -0.75 4.76 5.12 3jxfB1 ASN 134 HB2 0.01 -0.18 0.22 -0.04 2.88 2.89 3jxfB1 ASN 134 HB3 0.01 0.16 0.01 -0.04 2.79 2.93 3jxfB1 ASN 134 HD21 0.02 -0.00 0.00 -0.04 7.03 7.01 3jxfB1 ASN 134 HD22 0.01 0.07 0.01 -0.04 7.74 7.80 3jxfB1 MET 135 H 0.00 0.11 0.14 -0.55 8.47 8.18 3jxfB1 MET 135 HA 0.00 0.18 0.49 -0.75 4.52 4.44 3jxfB1 MET 135 HB2 -0.00 -0.02 0.10 -0.04 2.15 2.18 3jxfB1 MET 135 HB3 -0.00 0.02 0.08 -0.04 2.03 2.09 3jxfB1 MET 135 HG2 -0.00 -0.02 0.03 -0.04 2.63 2.60 3jxfB1 MET 135 HG3 -0.00 0.02 0.02 -0.04 2.56 2.56 3jxfB1 MET 135 HE3 0.00 0.01 0.04 -0.04 2.10 2.12 3jxfB1 SER 136 H 0.00 -0.04 -0.11 -0.55 8.46 7.77 3jxfB1 SER 136 HA -0.02 0.07 0.53 -0.75 4.49 4.32 3jxfB1 SER 136 HB2 -0.01 0.04 0.05 -0.04 3.95 3.99 3jxfB1 SER 136 HB3 0.00 0.01 0.09 -0.04 3.93 4.00 3jxfB1 SER 137 H -0.05 0.11 0.10 -0.55 8.46 8.07 3jxfB1 SER 137 HA -0.04 0.16 0.35 -0.75 4.49 4.20 3jxfB1 SER 137 HB2 -0.20 0.23 0.24 -0.04 3.95 4.18 3jxfB1 SER 137 HB3 -0.10 0.01 0.13 -0.04 3.93 3.93 3jxfB1 ASP 138 H -0.03 0.29 -0.61 -0.55 8.40 7.51 3jxfB1 ASP 138 HA -0.15 0.18 0.70 -0.75 4.63 4.61 3jxfB1 ASP 138 HB2 -0.08 0.02 -0.21 -0.04 2.71 2.39 3jxfB1 ASP 138 HB3 -0.02 -0.08 -0.10 -0.04 2.70 2.45 3jxfB1 GLY 139 H -0.43 0.18 0.04 -0.55 8.43 7.68 3jxfB1 GLY 139 HA2 -0.13 0.00 -0.08 -0.51 4.01 3.29 3jxfB1 GLY 139 HA3 0.02 0.07 0.49 -0.51 4.01 4.08 3jxfB1 SER 140 H -0.13 0.31 0.06 -0.55 8.46 8.16 3jxfB1 SER 140 HA 0.04 0.08 0.33 -0.75 4.49 4.18 3jxfB1 SER 140 HB2 0.10 -0.07 0.05 -0.04 3.95 3.99 3jxfB1 SER 140 HB3 0.16 0.01 -0.11 -0.04 3.93 3.95 3jxfB1 GLU 141 H -0.03 0.00 0.11 -0.55 8.60 8.14 3jxfB1 GLU 141 HA -0.13 0.27 0.69 -0.75 4.29 4.36 3jxfB1 GLU 141 HB2 -0.28 -0.12 0.10 -0.04 2.09 1.75 3jxfB1 GLU 141 HB3 -0.28 0.09 0.03 -0.04 1.99 1.78 3jxfB1 GLU 141 HG2 -0.05 0.04 -0.01 -0.04 2.34 2.28 3jxfB1 GLU 141 HG3 -0.29 -0.03 0.04 -0.04 2.34 2.02 3jxfB1 HIS 142 H -0.05 -0.05 0.06 -0.55 8.41 7.82 3jxfB1 HIS 142 HA -0.14 0.23 0.62 -0.75 4.63 4.59 3jxfB1 HIS 142 HB2 -0.07 -0.07 0.00 -0.04 3.26 3.08 3jxfB1 HIS 142 HB3 -0.09 0.09 0.01 -0.04 3.20 3.17 3jxfB1 HIS 142 HD2 -0.23 0.16 0.06 -0.04 6.97 6.91 3jxfB1 HIS 142 HE1 -2.38 0.03 -0.11 -0.04 7.75 5.25 3jxfB1 SER 143 H 0.01 0.38 0.25 -0.55 8.46 8.55 3jxfB1 SER 143 HA 0.18 0.24 0.58 -0.75 4.49 4.74 3jxfB1 SER 143 HB2 -0.03 0.02 -0.45 -0.04 3.95 3.44 3jxfB1 SER 143 HB3 -0.05 0.07 -0.32 -0.04 3.93 3.59 3jxfB1 LEU 144 H 0.21 0.65 0.19 -0.55 8.37 8.87 3jxfB1 LEU 144 HA 0.00 0.24 1.01 -0.75 4.35 4.84 3jxfB1 LEU 144 HB2 0.29 0.03 0.12 -0.04 1.64 2.05 3jxfB1 LEU 144 HB3 0.13 -0.02 0.06 -0.04 1.64 1.78 3jxfB1 LEU 144 HG 0.19 -0.04 -0.25 -0.04 1.64 1.49 3jxfB1 LEU 144 HD13 0.12 0.02 -0.04 -0.04 0.93 1.00 3jxfB1 LEU 144 HD23 0.10 0.03 -0.09 -0.04 0.89 0.89 3jxfB1 GLU 145 H -0.05 0.65 0.23 -0.55 8.60 8.89 3jxfB1 GLU 145 HA -0.04 -0.04 0.35 -0.75 4.29 3.81 3jxfB1 GLU 145 HB2 0.00 0.20 0.07 -0.04 2.09 2.32 3jxfB1 GLU 145 HB3 -0.01 0.00 0.21 -0.04 1.99 2.15 3jxfB1 GLU 145 HG2 0.04 -0.02 -0.19 -0.04 2.34 2.13 3jxfB1 GLU 145 HG3 0.03 0.06 -0.02 -0.04 2.34 2.37 3jxfB1 GLY 146 H -0.06 0.02 -0.50 -0.55 8.43 7.36 3jxfB1 GLY 146 HA2 -0.07 -0.01 0.14 -0.51 4.01 3.55 3jxfB1 GLY 146 HA3 -0.07 0.09 0.25 -0.51 4.01 3.78 3jxfB1 GLN 147 H -0.06 0.51 -0.67 -0.55 8.47 7.70 3jxfB1 GLN 147 HA -0.18 0.08 0.76 -0.75 4.36 4.26 3jxfB1 GLN 147 HB2 -0.13 0.23 0.20 -0.04 2.15 2.41 3jxfB1 GLN 147 HB3 -0.50 0.06 0.00 -0.04 2.02 1.54 3jxfB1 GLN 147 HG2 -0.12 -0.00 -0.03 -0.04 2.40 2.21 3jxfB1 GLN 147 HG3 -0.09 -0.02 0.04 -0.04 2.39 2.28 3jxfB1 GLN 147 HE21 -0.10 -0.04 0.03 -0.04 6.97 6.82 3jxfB1 GLN 147 HE22 -0.07 -0.02 0.02 -0.04 7.69 7.58 3jxfB1 LYS 148 H -0.21 0.12 0.16 -0.55 8.42 7.93 3jxfB1 LYS 148 HA -0.06 0.15 0.85 -0.75 4.32 4.50 3jxfB1 LYS 148 HB2 -0.17 -0.04 0.10 -0.04 1.87 1.72 3jxfB1 LYS 148 HB3 -0.17 -0.08 0.16 -0.04 1.79 1.65 3jxfB1 LYS 148 HG2 -0.13 0.15 -0.17 -0.04 1.46 1.27 3jxfB1 LYS 148 HG3 -0.13 -0.06 -0.18 -0.04 1.46 1.04 3jxfB1 LYS 148 HD2 -0.18 -0.06 -0.07 -0.04 1.69 1.34 3jxfB1 LYS 148 HD3 -0.37 -0.19 -0.02 -0.04 1.68 1.06 3jxfB1 LYS 148 HE2 -0.29 -0.07 -0.09 -0.04 2.99 2.51 3jxfB1 LYS 148 HE3 -0.37 0.47 -0.10 -0.04 2.99 2.94 3jxfB1 PHE 149 H 0.12 0.06 0.18 -0.55 8.34 8.15 3jxfB1 PHE 149 HA -0.01 0.24 0.87 -0.75 4.62 4.97 3jxfB1 PHE 149 HB2 0.05 -0.07 0.08 -0.04 3.15 3.17 3jxfB1 PHE 149 HB3 0.06 0.28 0.23 -0.04 3.06 3.60 3jxfB1 PHE 149 HD2 0.02 0.07 -0.07 -0.04 7.28 7.25 3jxfB1 PHE 149 HE2 0.01 -0.09 -0.06 -0.04 7.38 7.20 3jxfB1 PHE 149 HZ 0.02 -0.02 -0.06 -0.04 7.32 7.22 3jxfB1 PRO 150 HA 0.05 0.22 0.14 -0.51 4.44 4.34 3jxfB1 PRO 150 HB2 0.04 -0.03 -0.11 -0.04 2.28 2.14 3jxfB1 PRO 150 HB3 0.04 0.15 0.09 -0.04 2.02 2.25 3jxfB1 PRO 150 HG2 0.10 -0.08 -0.03 -0.04 2.03 1.97 3jxfB1 PRO 150 HG3 0.05 0.07 0.06 -0.04 2.03 2.17 3jxfB1 PRO 150 HD2 0.28 0.50 0.28 -0.04 3.68 4.69 3jxfB1 PRO 150 HD3 0.17 0.12 0.29 -0.04 3.65 4.19 3jxfB1 LEU 151 H 0.19 0.24 -0.21 -0.55 8.37 8.05 3jxfB1 LEU 151 HA 0.08 0.34 0.74 -0.75 4.35 4.76 3jxfB1 LEU 151 HB2 -0.23 0.05 -0.22 -0.04 1.64 1.21 3jxfB1 LEU 151 HB3 -0.22 -0.10 -0.11 -0.04 1.64 1.18 3jxfB1 LEU 151 HG -0.35 0.01 -0.25 -0.04 1.64 1.00 3jxfB1 LEU 151 HD13 -0.55 0.05 -0.05 -0.04 0.93 0.34 3jxfB1 LEU 151 HD23 -1.13 -0.02 -0.16 -0.04 0.89 -0.45 3jxfB1 GLU 152 H 0.19 0.58 0.31 -0.55 8.60 9.13 3jxfB1 GLU 152 HA 0.34 0.25 0.90 -0.75 4.29 5.03 3jxfB1 GLU 152 HB2 0.17 -0.02 0.06 -0.04 2.09 2.26 3jxfB1 GLU 152 HB3 0.22 -0.01 0.15 -0.04 1.99 2.31 3jxfB1 GLU 152 HG2 0.26 -0.00 -0.36 -0.04 2.34 2.20 3jxfB1 GLU 152 HG3 0.20 0.15 0.00 -0.04 2.34 2.65 3jxfB1 MET 153 H 0.37 0.73 0.39 -0.55 8.47 9.41 3jxfB1 MET 153 HA -0.17 0.31 1.20 -0.75 4.52 5.11 3jxfB1 MET 153 HB2 0.20 -0.04 0.00 -0.04 2.15 2.28 3jxfB1 MET 153 HB3 0.37 -0.01 0.14 -0.04 2.03 2.48 3jxfB1 MET 153 HG2 -0.08 -0.02 -0.25 -0.04 2.63 2.24 3jxfB1 MET 153 HG3 -0.86 0.08 0.04 -0.04 2.56 1.78 3jxfB1 MET 153 HE3 0.21 0.03 -0.13 -0.04 2.10 2.18 3jxfB1 GLN 154 H -0.03 0.62 0.38 -0.55 8.47 8.89 3jxfB1 GLN 154 HA 0.15 0.42 1.22 -0.75 4.36 5.40 3jxfB1 GLN 154 HB2 0.39 -0.07 0.07 -0.04 2.15 2.50 3jxfB1 GLN 154 HB3 0.11 0.01 -0.05 -0.04 2.02 2.05 3jxfB1 GLN 154 HG2 0.39 0.02 -0.17 -0.04 2.40 2.60 3jxfB1 GLN 154 HG3 0.35 -0.06 -0.47 -0.04 2.39 2.16 3jxfB1 GLN 154 HE21 -0.11 0.04 -0.07 -0.04 6.97 6.79 3jxfB1 GLN 154 HE22 0.07 -0.08 -0.09 -0.04 7.69 7.55 3jxfB1 ILE 155 H -0.05 0.59 0.40 -0.55 8.25 8.64 3jxfB1 ILE 155 HA -0.03 0.30 1.18 -0.75 4.18 4.88 3jxfB1 ILE 155 HB 0.11 -0.07 0.17 -0.04 1.89 2.06 3jxfB1 ILE 155 HG12 -0.05 0.02 -0.07 -0.04 1.49 1.36 3jxfB1 ILE 155 HG13 0.04 -0.02 -0.19 -0.04 1.21 1.00 3jxfB1 ILE 155 HG23 -0.02 0.00 -0.14 -0.04 0.93 0.73 3jxfB1 ILE 155 HD13 0.07 -0.00 -0.11 -0.04 0.88 0.80 3jxfB1 TYR 156 H 0.05 0.72 0.44 -0.55 8.29 8.94 3jxfB1 TYR 156 HA -0.14 0.26 1.03 -0.75 4.56 4.96 3jxfB1 TYR 156 HB2 -0.54 -0.07 0.15 -0.04 3.06 2.56 3jxfB1 TYR 156 HB3 -0.56 0.03 -0.02 -0.04 2.98 2.39 3jxfB1 TYR 156 HD2 -0.04 0.06 -0.15 -0.04 7.15 6.97 3jxfB1 TYR 156 HE2 0.11 0.01 -0.13 -0.04 6.85 6.80 3jxfB1 CYS 157 H 0.11 0.72 0.46 -0.55 8.50 9.24 3jxfB1 CYS 157 HA 0.31 0.21 1.13 -0.75 4.58 5.48 3jxfB1 CYS 157 HB2 0.05 -0.05 -0.12 -0.04 2.97 2.81 3jxfB1 CYS 157 HB3 0.22 -0.02 -0.41 -0.04 2.97 2.71 3jxfB1 PHE 158 H 0.17 0.53 0.38 -0.55 8.34 8.86 3jxfB1 PHE 158 HA 0.36 0.30 0.89 -0.75 4.62 5.42 3jxfB1 PHE 158 HB2 0.11 0.01 0.04 -0.04 3.15 3.26 3jxfB1 PHE 158 HB3 0.30 0.01 -0.24 -0.04 3.06 3.09 3jxfB1 PHE 158 HD2 0.28 0.06 -0.24 -0.04 7.28 7.33 3jxfB1 PHE 158 HE2 0.17 0.18 -0.29 -0.04 7.38 7.40 3jxfB1 PHE 158 HZ 0.13 0.15 -0.24 -0.04 7.32 7.32 3jxfB1 ASP 159 H 0.37 0.27 0.16 -0.55 8.40 8.65 3jxfB1 ASP 159 HA -0.20 0.19 0.95 -0.75 4.63 4.82 3jxfB1 ASP 159 HB2 -0.09 0.12 0.15 -0.04 2.71 2.84 3jxfB1 ASP 159 HB3 0.18 -0.02 0.26 -0.04 2.70 3.08 3jxfB1 ALA 160 H -0.25 0.26 0.24 -0.55 8.40 8.11 3jxfB1 ALA 160 HA 0.18 0.20 0.28 -0.75 4.34 4.25 3jxfB1 ALA 160 HB3 -0.18 0.02 0.08 -0.04 1.41 1.29 3jxfB1 ASP 161 H -0.03 -0.04 -0.44 -0.55 8.40 7.35 3jxfB1 ASP 161 HA -0.01 0.21 0.71 -0.75 4.63 4.79 3jxfB1 ASP 161 HB2 -0.06 -0.05 0.04 -0.04 2.71 2.60 3jxfB1 ASP 161 HB3 -0.05 0.04 0.03 -0.04 2.70 2.68 3jxfB1 ARG 162 H 0.03 0.18 -0.10 -0.55 8.46 8.02 3jxfB1 ARG 162 HA -0.21 0.19 0.81 -0.75 4.34 4.38 3jxfB1 ARG 162 HB2 -0.13 0.02 0.10 -0.04 1.90 1.84 3jxfB1 ARG 162 HB3 -0.55 0.03 0.08 -0.04 1.80 1.32 3jxfB1 ARG 162 HG2 -0.06 -0.14 -0.06 -0.04 1.67 1.38 3jxfB1 ARG 162 HG3 -0.02 -0.01 0.04 -0.04 1.67 1.64 3jxfB1 ARG 162 HD2 -0.11 0.02 0.01 -0.04 3.22 3.11 3jxfB1 ARG 162 HD3 -0.14 0.09 -0.03 -0.04 3.22 3.10 3jxfB1 PHE 163 H 0.22 0.29 0.02 -0.55 8.34 8.32 3jxfB1 PHE 163 HA 0.06 0.20 0.86 -0.75 4.62 4.98 3jxfB1 PHE 163 HB2 0.26 0.04 -0.07 -0.04 3.15 3.34 3jxfB1 PHE 163 HB3 -0.01 -0.17 0.00 -0.04 3.06 2.85 3jxfB1 PHE 163 HD2 0.07 -0.03 -0.08 -0.04 7.28 7.20 3jxfB1 PHE 163 HE2 0.02 -0.01 -0.02 -0.04 7.38 7.32 3jxfB1 PHE 163 HZ 0.01 0.16 -0.11 -0.04 7.32 7.33 3jxfB1 SER 164 H 0.20 0.11 0.13 -0.55 8.46 8.35 3jxfB1 SER 164 HA 0.18 0.24 0.61 -0.75 4.49 4.77 3jxfB1 SER 164 HB2 0.08 0.02 0.07 -0.04 3.95 4.08 3jxfB1 SER 164 HB3 0.08 0.06 0.04 -0.04 3.93 4.07 3jxfB1 SER 165 H -0.02 0.11 -0.05 -0.55 8.46 7.96 3jxfB1 SER 165 HA -0.21 0.24 0.50 -0.75 4.49 4.27 3jxfB1 SER 165 HB2 -0.06 0.01 0.12 -0.04 3.95 3.98 3jxfB1 SER 165 HB3 -0.01 0.22 -0.27 -0.04 3.93 3.83 3jxfB1 PHE 166 H -0.34 0.28 0.10 -0.55 8.34 7.82 3jxfB1 PHE 166 HA -0.85 0.09 0.32 -0.75 4.62 3.43 3jxfB1 PHE 166 HB2 -0.10 0.06 0.05 -0.04 3.15 3.12 3jxfB1 PHE 166 HB3 -0.15 0.01 0.08 -0.04 3.06 2.96 3jxfB1 PHE 166 HD2 0.05 -0.00 -0.22 -0.04 7.28 7.06 3jxfB1 PHE 166 HE2 -0.03 0.07 -0.12 -0.04 7.38 7.25 3jxfB1 PHE 166 HZ -0.20 0.02 -0.10 -0.04 7.32 7.00 3jxfB1 GLU 167 H -0.07 0.12 -0.13 -0.55 8.60 7.97 3jxfB1 GLU 167 HA -0.21 0.11 0.32 -0.75 4.29 3.76 3jxfB1 GLU 167 HB2 -0.06 -0.05 0.02 -0.04 2.09 1.96 3jxfB1 GLU 167 HB3 -0.06 0.10 -0.04 -0.04 1.99 1.94 3jxfB1 GLU 167 HG2 0.02 0.09 -0.00 -0.04 2.34 2.41 3jxfB1 GLU 167 HG3 0.06 0.03 0.00 -0.04 2.34 2.39 3jxfB1 GLU 168 H -0.19 0.03 -0.33 -0.55 8.60 7.56 3jxfB1 GLU 168 HA -0.12 0.13 0.50 -0.75 4.29 4.04 3jxfB1 GLU 168 HB2 -0.03 -0.09 0.12 -0.04 2.09 2.04 3jxfB1 GLU 168 HB3 0.12 0.07 0.02 -0.04 1.99 2.16 3jxfB1 GLU 168 HG2 -0.03 -0.05 -0.02 -0.04 2.34 2.20 3jxfB1 GLU 168 HG3 0.04 0.01 0.01 -0.04 2.34 2.37 3jxfB1 ALA 169 H -0.56 0.50 -0.12 -0.55 8.40 7.67 3jxfB1 ALA 169 HA -2.27 0.03 0.39 -0.75 4.34 1.74 3jxfB1 ALA 169 HB3 -0.49 0.03 0.03 -0.04 1.41 0.94 3jxfB1 VAL 170 H -0.61 0.55 -0.19 -0.55 8.24 7.44 3jxfB1 VAL 170 HA -0.35 0.03 0.35 -0.75 4.13 3.40 3jxfB1 VAL 170 HB -0.38 0.10 0.11 -0.04 2.12 1.91 3jxfB1 VAL 170 HG13 -0.19 -0.01 -0.10 -0.04 0.97 0.63 3jxfB1 VAL 170 HG23 -0.89 0.03 -0.05 -0.04 0.95 0.01 3jxfB1 LYS 171 H -0.26 0.40 -0.19 -0.55 8.42 7.82 3jxfB1 LYS 171 HA -0.09 0.03 0.48 -0.75 4.32 3.99 3jxfB1 LYS 171 HB2 -0.10 0.04 0.15 -0.04 1.87 1.92 3jxfB1 LYS 171 HB3 -0.09 0.08 0.17 -0.04 1.79 1.91 3jxfB1 LYS 171 HG2 -0.02 0.01 -0.10 -0.04 1.46 1.32 3jxfB1 LYS 171 HG3 -0.03 -0.02 0.06 -0.04 1.46 1.43 3jxfB1 LYS 171 HD2 -0.01 -0.02 -0.02 -0.04 1.69 1.60 3jxfB1 LYS 171 HD3 -0.01 -0.01 -0.01 -0.04 1.68 1.61 3jxfB1 LYS 171 HE2 -0.05 -0.03 -0.04 -0.04 2.99 2.82 3jxfB1 LYS 171 HE3 -0.02 -0.03 -0.03 -0.04 2.99 2.87 3jxfB1 GLY 172 H -0.24 0.47 -0.18 -0.55 8.43 7.93 3jxfB1 GLY 172 HA2 0.04 0.10 0.54 -0.51 4.01 4.18 3jxfB1 GLY 172 HA3 0.14 -0.05 0.29 -0.51 4.01 3.88 3jxfB1 LYS 173 H -0.12 0.27 -0.62 -0.55 8.42 7.40 3jxfB1 LYS 173 HA -0.07 0.01 0.29 -0.75 4.32 3.79 3jxfB1 LYS 173 HB2 0.02 0.13 -0.10 -0.04 1.87 1.88 3jxfB1 LYS 173 HB3 0.02 -0.06 0.21 -0.04 1.79 1.92 3jxfB1 LYS 173 HG2 0.01 -0.05 -0.01 -0.04 1.46 1.37 3jxfB1 LYS 173 HG3 -0.01 -0.06 0.03 -0.04 1.46 1.38 3jxfB1 LYS 173 HD2 -0.03 0.13 -0.05 -0.04 1.69 1.70 3jxfB1 LYS 173 HD3 -0.00 -0.03 -0.35 -0.04 1.68 1.26 3jxfB1 LYS 173 HE2 0.00 0.03 0.01 -0.04 2.99 2.99 3jxfB1 LYS 173 HE3 0.01 -0.04 -0.03 -0.04 2.99 2.89 3jxfB1 GLY 174 H -0.24 0.54 -0.06 -0.55 8.43 8.12 3jxfB1 GLY 174 HA2 0.20 0.10 0.49 -0.51 4.01 4.29 3jxfB1 GLY 174 HA3 0.07 -0.09 0.26 -0.51 4.01 3.73 3jxfB1 LYS 175 H 0.18 0.03 0.15 -0.55 8.42 8.23 3jxfB1 LYS 175 HA 0.11 0.21 0.60 -0.75 4.32 4.48 3jxfB1 LYS 175 HB2 0.20 -0.13 0.15 -0.04 1.87 2.05 3jxfB1 LYS 175 HB3 0.30 0.05 -0.03 -0.04 1.79 2.06 3jxfB1 LYS 175 HG2 0.11 0.06 0.04 -0.04 1.46 1.63 3jxfB1 LYS 175 HG3 0.10 0.03 0.06 -0.04 1.46 1.62 3jxfB1 LYS 175 HD2 0.07 -0.05 0.05 -0.04 1.69 1.72 3jxfB1 LYS 175 HD3 0.10 -0.03 -0.00 -0.04 1.68 1.70 3jxfB1 LYS 175 HE2 0.06 0.05 0.02 -0.04 2.99 3.08 3jxfB1 LYS 175 HE3 0.04 -0.03 0.01 -0.04 2.99 2.96 3jxfB1 LEU 176 H 0.06 0.71 0.36 -0.55 8.37 8.95 3jxfB1 LEU 176 HA 0.20 0.17 1.05 -0.75 4.35 5.02 3jxfB1 LEU 176 HB2 -0.01 -0.04 -0.15 -0.04 1.64 1.40 3jxfB1 LEU 176 HB3 0.13 -0.00 0.01 -0.04 1.64 1.73 3jxfB1 LEU 176 HG -0.02 0.27 -0.41 -0.04 1.64 1.44 3jxfB1 LEU 176 HD13 -0.10 -0.04 -0.17 -0.04 0.93 0.58 3jxfB1 LEU 176 HD23 -0.02 -0.01 -0.20 -0.04 0.89 0.61 3jxfB1 ARG 177 H -0.08 0.57 0.25 -0.55 8.46 8.64 3jxfB1 ARG 177 HA -0.43 0.31 0.91 -0.75 4.34 4.36 3jxfB1 ARG 177 HB2 -1.29 0.02 -0.11 -0.04 1.90 0.47 3jxfB1 ARG 177 HB3 -0.81 -0.10 -0.05 -0.04 1.80 0.80 3jxfB1 ARG 177 HG2 -0.34 -0.09 -0.30 -0.04 1.67 0.90 3jxfB1 ARG 177 HG3 -0.41 0.18 0.05 -0.04 1.67 1.45 3jxfB1 ARG 177 HD2 -0.57 -0.02 -0.17 -0.04 3.22 2.41 3jxfB1 ARG 177 HD3 -0.31 -0.02 -0.18 -0.04 3.22 2.67 3jxfB1 ALA 178 H -0.61 0.59 0.26 -0.55 8.40 8.09 3jxfB1 ALA 178 HA -0.50 0.37 1.08 -0.75 4.34 4.54 3jxfB1 ALA 178 HB3 -1.71 -0.02 -0.11 -0.04 1.41 -0.47 3jxfB1 LEU 179 H -0.20 0.57 0.39 -0.55 8.37 8.57 3jxfB1 LEU 179 HA -0.01 0.28 1.18 -0.75 4.35 5.05 3jxfB1 LEU 179 HB2 0.21 -0.07 0.14 -0.04 1.64 1.87 3jxfB1 LEU 179 HB3 0.31 0.04 0.01 -0.04 1.64 1.96 3jxfB1 LEU 179 HG -0.08 0.06 -0.19 -0.04 1.64 1.39 3jxfB1 LEU 179 HD13 0.11 -0.02 -0.19 -0.04 0.93 0.80 3jxfB1 LEU 179 HD23 0.28 -0.00 -0.11 -0.04 0.89 1.01 3jxfB1 SER 180 H 0.12 0.75 0.45 -0.55 8.46 9.24 3jxfB1 SER 180 HA 0.26 0.26 1.06 -0.75 4.49 5.32 3jxfB1 SER 180 HB2 0.13 -0.02 -0.02 -0.04 3.95 3.99 3jxfB1 SER 180 HB3 -0.03 -0.01 0.20 -0.04 3.93 4.05 3jxfB1 ILE 181 H 0.19 0.81 0.44 -0.55 8.25 9.14 3jxfB1 ILE 181 HA 0.13 0.17 1.05 -0.75 4.18 4.77 3jxfB1 ILE 181 HB 0.14 -0.03 0.17 -0.04 1.89 2.13 3jxfB1 ILE 181 HG12 0.05 0.07 -0.07 -0.04 1.49 1.51 3jxfB1 ILE 181 HG13 0.14 0.02 -0.03 -0.04 1.21 1.30 3jxfB1 ILE 181 HG23 -0.32 0.04 -0.12 -0.04 0.93 0.49 3jxfB1 ILE 181 HD13 0.30 -0.06 -0.40 -0.04 0.88 0.67 3jxfB1 LEU 182 H -0.16 0.28 0.21 -0.55 8.37 8.16 3jxfB1 LEU 182 HA 0.04 0.20 1.00 -0.75 4.35 4.84 3jxfB1 LEU 182 HB2 -0.56 0.04 0.01 -0.04 1.64 1.10 3jxfB1 LEU 182 HB3 -0.92 0.04 0.01 -0.04 1.64 0.73 3jxfB1 LEU 182 HG -0.08 -0.09 -0.29 -0.04 1.64 1.14 3jxfB1 LEU 182 HD13 -0.18 0.03 -0.17 -0.04 0.93 0.57 3jxfB1 LEU 182 HD23 0.07 -0.00 -0.04 -0.04 0.89 0.87 3jxfB1 PHE 183 H 0.23 0.45 0.31 -0.55 8.34 8.78 3jxfB1 PHE 183 HA -0.06 0.30 1.07 -0.75 4.62 5.18 3jxfB1 PHE 183 HB2 -0.01 -0.06 0.03 -0.04 3.15 3.07 3jxfB1 PHE 183 HB3 -0.05 0.00 -0.07 -0.04 3.06 2.90 3jxfB1 PHE 183 HD2 -0.11 0.05 -0.29 -0.04 7.28 6.89 3jxfB1 PHE 183 HE2 -0.52 -0.03 -0.16 -0.04 7.38 6.63 3jxfB1 PHE 183 HZ 0.26 0.03 -0.12 -0.04 7.32 7.45 3jxfB1 GLU 184 H 0.09 0.55 0.29 -0.55 8.60 8.98 3jxfB1 GLU 184 HA 0.19 0.17 0.80 -0.75 4.29 4.70 3jxfB1 GLU 184 HB2 0.08 -0.06 -0.05 -0.04 2.09 2.02 3jxfB1 GLU 184 HB3 0.10 0.05 0.00 -0.04 1.99 2.10 3jxfB1 GLU 184 HG2 0.34 0.09 0.03 -0.04 2.34 2.76 3jxfB1 GLU 184 HG3 0.25 -0.04 -0.31 -0.04 2.34 2.21 3jxfB1 VAL 185 H 0.07 0.18 0.12 -0.55 8.24 8.07 3jxfB1 VAL 185 HA 0.04 0.23 0.75 -0.75 4.13 4.39 3jxfB1 VAL 185 HB 0.03 -0.01 0.16 -0.04 2.12 2.26 3jxfB1 VAL 185 HG13 0.01 -0.01 -0.15 -0.04 0.97 0.78 3jxfB1 VAL 185 HG23 0.02 0.01 -0.10 -0.04 0.95 0.85 3jxfB1 GLY 186 H 0.03 0.60 0.21 -0.55 8.43 8.72 3jxfB1 GLY 186 HA2 0.02 0.17 0.66 -0.51 4.01 4.34 3jxfB1 GLY 186 HA3 0.02 -0.05 0.23 -0.51 4.01 3.70 3jxfB1 THR 187 H 0.01 0.09 0.12 -0.55 8.28 7.95 3jxfB1 THR 187 HA 0.01 0.17 0.68 -0.75 4.39 4.49 3jxfB1 THR 187 HB 0.01 -0.04 0.14 -0.04 4.32 4.38 3jxfB1 THR 187 HG23 0.00 0.00 -0.14 -0.04 1.22 1.04 3jxfB1 GLU 188 H 0.01 0.03 0.02 -0.55 8.60 8.12 3jxfB1 GLU 188 HA 0.01 0.20 0.72 -0.75 4.29 4.47 3jxfB1 GLU 188 HB2 0.01 0.06 0.07 -0.04 2.09 2.18 3jxfB1 GLU 188 HB3 0.01 0.03 -0.00 -0.04 1.99 1.99 3jxfB1 GLU 188 HG2 0.01 -0.16 0.06 -0.04 2.34 2.21 3jxfB1 GLU 188 HG3 0.02 0.09 -0.19 -0.04 2.34 2.22 3jxfB1 GLU 189 H 0.01 0.16 0.12 -0.55 8.60 8.35 3jxfB1 GLU 189 HA 0.01 -0.07 0.49 -0.75 4.29 3.96 3jxfB1 GLU 189 HB2 0.01 0.03 0.08 -0.04 2.09 2.16 3jxfB1 GLU 189 HB3 0.02 0.03 0.10 -0.04 1.99 2.09 3jxfB1 GLU 189 HG2 0.04 -0.05 -0.61 -0.04 2.34 1.68 3jxfB1 GLU 189 HG3 0.02 -0.02 -0.08 -0.04 2.34 2.21 3jxfB1 ASN 190 H 0.04 0.05 0.18 -0.55 8.53 8.26 3jxfB1 ASN 190 HA 0.08 0.16 0.82 -0.75 4.76 5.06 3jxfB1 ASN 190 HB2 0.06 0.26 0.28 -0.04 2.88 3.43 3jxfB1 ASN 190 HB3 0.11 -0.08 0.26 -0.04 2.79 3.04 3jxfB1 ASN 190 HD21 0.21 0.03 0.02 -0.04 7.03 7.26 3jxfB1 ASN 190 HD22 0.06 0.59 0.16 -0.04 7.74 8.50 3jxfB1 LEU 191 H 0.07 0.31 0.12 -0.55 8.37 8.32 3jxfB1 LEU 191 HA 0.06 0.06 0.32 -0.75 4.35 4.03 3jxfB1 LEU 191 HB2 0.04 0.04 0.08 -0.04 1.64 1.76 3jxfB1 LEU 191 HB3 0.03 0.04 0.08 -0.04 1.64 1.75 3jxfB1 LEU 191 HG 0.04 0.08 0.04 -0.04 1.64 1.76 3jxfB1 LEU 191 HD13 0.02 0.02 0.02 -0.04 0.93 0.94 3jxfB1 LEU 191 HD23 0.02 -0.01 -0.06 -0.04 0.89 0.81 3jxfB1 ASP 192 H 0.13 0.11 -0.25 -0.55 8.40 7.84 3jxfB1 ASP 192 HA 0.03 0.08 0.44 -0.75 4.63 4.43 3jxfB1 ASP 192 HB2 0.19 0.03 -0.02 -0.04 2.71 2.86 3jxfB1 ASP 192 HB3 -0.04 0.07 -0.08 -0.04 2.70 2.62 3jxfB1 PHE 193 H 0.28 0.36 -0.47 -0.55 8.34 7.96 3jxfB1 PHE 193 HA -0.00 0.21 0.79 -0.75 4.62 4.86 3jxfB1 PHE 193 HB2 0.06 0.08 0.05 -0.04 3.15 3.29 3jxfB1 PHE 193 HB3 0.01 -0.08 0.08 -0.04 3.06 3.04 3jxfB1 PHE 193 HD2 0.10 -0.09 -0.10 -0.04 7.28 7.14 3jxfB1 PHE 193 HE2 0.28 0.06 -0.08 -0.04 7.38 7.60 3jxfB1 PHE 193 HZ 0.30 0.23 -0.01 -0.04 7.32 7.80 3jxfB1 LYS 194 H 0.08 0.40 -0.28 -0.55 8.42 8.07 3jxfB1 LYS 194 HA 0.03 0.01 0.34 -0.75 4.32 3.95 3jxfB1 LYS 194 HB2 0.03 -0.05 0.10 -0.04 1.87 1.91 3jxfB1 LYS 194 HB3 0.03 0.16 0.14 -0.04 1.79 2.07 3jxfB1 LYS 194 HG2 0.00 0.04 -0.21 -0.04 1.46 1.26 3jxfB1 LYS 194 HG3 -0.00 -0.05 -0.07 -0.04 1.46 1.29 3jxfB1 LYS 194 HD2 0.01 0.01 0.00 -0.04 1.69 1.67 3jxfB1 LYS 194 HD3 0.00 0.03 -0.04 -0.04 1.68 1.63 3jxfB1 LYS 194 HE2 -0.01 0.00 -0.03 -0.04 2.99 2.92 3jxfB1 LYS 194 HE3 0.01 -0.06 -0.03 -0.04 2.99 2.87 3jxfB1 ALA 195 H -0.00 0.21 -0.24 -0.55 8.40 7.82 3jxfB1 ALA 195 HA -0.02 0.04 0.30 -0.75 4.34 3.92 3jxfB1 ALA 195 HB3 0.03 0.05 -0.13 -0.04 1.41 1.32 3jxfB1 ILE 196 H -0.11 0.09 -0.40 -0.55 8.25 7.28 3jxfB1 ILE 196 HA -0.17 0.07 0.29 -0.75 4.18 3.60 3jxfB1 ILE 196 HB 0.07 0.08 0.11 -0.04 1.89 2.11 3jxfB1 ILE 196 HG12 -0.37 -0.08 -0.01 -0.04 1.49 0.99 3jxfB1 ILE 196 HG13 -0.37 0.04 -0.02 -0.04 1.21 0.82 3jxfB1 ILE 196 HG23 -0.01 0.00 -0.16 -0.04 0.93 0.72 3jxfB1 ILE 196 HD13 -0.68 0.01 -0.11 -0.04 0.88 0.05 3jxfB1 ILE 197 H -0.03 0.67 -0.04 -0.55 8.25 8.30 3jxfB1 ILE 197 HA -0.30 0.02 0.35 -0.75 4.18 3.50 3jxfB1 ILE 197 HB -0.05 0.05 0.10 -0.04 1.89 1.95 3jxfB1 ILE 197 HG12 0.07 0.22 0.03 -0.04 1.49 1.76 3jxfB1 ILE 197 HG13 -0.01 -0.15 -0.04 -0.04 1.21 0.97 3jxfB1 ILE 197 HG23 -0.15 -0.01 -0.10 -0.04 0.93 0.64 3jxfB1 ILE 197 HD13 -0.12 0.03 -0.07 -0.04 0.88 0.68 3jxfB1 ASP 198 H -0.08 0.64 -0.12 -0.55 8.40 8.29 3jxfB1 ASP 198 HA -0.09 -0.01 0.43 -0.75 4.63 4.21 3jxfB1 ASP 198 HB2 -0.05 0.11 0.14 -0.04 2.71 2.87 3jxfB1 ASP 198 HB3 -0.05 -0.01 -0.01 -0.04 2.70 2.59 3jxfB1 GLY 199 H -0.11 0.44 -0.33 -0.55 8.43 7.89 3jxfB1 GLY 199 HA2 -0.06 0.04 0.41 -0.51 4.01 3.89 3jxfB1 GLY 199 HA3 -0.08 0.05 0.25 -0.51 4.01 3.72 3jxfB1 VAL 200 H -0.25 0.52 -0.04 -0.55 8.24 7.93 3jxfB1 VAL 200 HA -0.24 0.01 0.32 -0.75 4.13 3.47 3jxfB1 VAL 200 HB -0.62 0.07 0.04 -0.04 2.12 1.57 3jxfB1 VAL 200 HG13 -0.84 -0.00 -0.25 -0.04 0.97 -0.16 3jxfB1 VAL 200 HG23 -0.72 0.03 -0.07 -0.04 0.95 0.14 3jxfB1 GLU 201 H -0.20 0.45 -0.33 -0.55 8.60 7.97 3jxfB1 GLU 201 HA -0.15 0.04 0.37 -0.75 4.29 3.80 3jxfB1 GLU 201 HB2 -0.10 0.21 0.13 -0.04 2.09 2.28 3jxfB1 GLU 201 HB3 -0.08 -0.06 -0.03 -0.04 1.99 1.78 3jxfB1 GLU 201 HG2 -0.13 -0.02 0.01 -0.04 2.34 2.16 3jxfB1 GLU 201 HG3 -0.17 0.08 0.00 -0.04 2.34 2.21 3jxfB1 SER 202 H -0.08 0.31 -0.36 -0.55 8.46 7.78 3jxfB1 SER 202 HA -0.03 -0.02 0.32 -0.75 4.49 4.02 3jxfB1 SER 202 HB2 -0.02 0.13 0.07 -0.04 3.95 4.08 3jxfB1 SER 202 HB3 -0.01 -0.08 0.07 -0.04 3.93 3.88 3jxfB1 VAL 203 H -0.06 0.37 -0.64 -0.55 8.24 7.35 3jxfB1 VAL 203 HA 0.01 0.17 0.88 -0.75 4.13 4.44 3jxfB1 VAL 203 HB 0.03 -0.01 0.11 -0.04 2.12 2.20 3jxfB1 VAL 203 HG13 0.05 0.01 -0.44 -0.04 0.97 0.54 3jxfB1 VAL 203 HG23 -0.03 0.02 -0.10 -0.04 0.95 0.80 3jxfB1 SER 204 H -0.01 0.28 -0.22 -0.55 8.46 7.96 3jxfB1 SER 204 HA 0.02 0.02 0.41 -0.75 4.49 4.18 3jxfB1 SER 204 HB2 0.02 -0.09 0.05 -0.04 3.95 3.90 3jxfB1 SER 204 HB3 0.06 0.12 0.08 -0.04 3.93 4.14 3jxfB1 ARG 205 H 0.03 0.07 -0.20 -0.55 8.46 7.81 3jxfB1 ARG 205 HA 0.07 0.00 0.45 -0.75 4.34 4.11 3jxfB1 ARG 205 HB2 0.04 -0.02 0.08 -0.04 1.90 1.96 3jxfB1 ARG 205 HB3 0.05 0.00 0.09 -0.04 1.80 1.89 3jxfB1 ARG 205 HG2 0.09 0.15 -0.20 -0.04 1.67 1.67 3jxfB1 ARG 205 HG3 0.09 -0.05 0.03 -0.04 1.67 1.69 3jxfB1 ARG 205 HD2 0.04 -0.01 0.00 -0.04 3.22 3.21 3jxfB1 ARG 205 HD3 0.05 -0.01 -0.01 -0.04 3.22 3.22 3jxfB1 PHE 206 H 0.20 0.05 0.17 -0.55 8.34 8.20 3jxfB1 PHE 206 HA 0.02 0.10 0.49 -0.75 4.62 4.47 3jxfB1 PHE 206 HB2 -0.00 0.04 0.04 -0.04 3.15 3.19 3jxfB1 PHE 206 HB3 0.00 -0.06 0.10 -0.04 3.06 3.06 3jxfB1 PHE 206 HD2 -0.00 -0.01 -0.08 -0.04 7.28 7.14 3jxfB1 PHE 206 HE2 -0.03 -0.01 0.02 -0.04 7.38 7.32 3jxfB1 PHE 206 HZ -0.04 0.00 0.00 -0.04 7.32 7.24 3jxfB1 GLY 207 H -0.51 0.36 0.31 -0.55 8.43 8.05 3jxfB1 GLY 207 HA2 -0.17 0.08 0.43 -0.51 4.01 3.84 3jxfB1 GLY 207 HA3 -0.04 -0.02 0.41 -0.51 4.01 3.85 3jxfB1 LYS 208 H 0.02 0.49 -0.23 -0.55 8.42 8.14 3jxfB1 LYS 208 HA 0.06 0.00 0.40 -0.75 4.32 4.03 3jxfB1 LYS 208 HB2 0.05 -0.02 0.03 -0.04 1.87 1.89 3jxfB1 LYS 208 HB3 0.04 -0.01 0.10 -0.04 1.79 1.89 3jxfB1 LYS 208 HG2 0.04 0.12 0.08 -0.04 1.46 1.65 3jxfB1 LYS 208 HG3 0.06 0.12 -0.06 -0.04 1.46 1.53 3jxfB1 LYS 208 HD2 0.04 -0.03 0.08 -0.04 1.69 1.75 3jxfB1 LYS 208 HD3 0.04 -0.06 0.05 -0.04 1.68 1.66 3jxfB1 LYS 208 HE2 0.03 0.00 0.07 -0.04 2.99 3.06 3jxfB1 LYS 208 HE3 0.05 0.16 0.13 -0.04 2.99 3.28 3jxfB1 GLN 209 H 0.05 0.13 0.27 -0.55 8.47 8.38 3jxfB1 GLN 209 HA 0.15 0.34 1.13 -0.75 4.36 5.22 3jxfB1 GLN 209 HB2 -0.03 -0.07 0.10 -0.04 2.15 2.11 3jxfB1 GLN 209 HB3 0.10 -0.04 0.04 -0.04 2.02 2.09 3jxfB1 GLN 209 HG2 -0.11 0.03 -0.06 -0.04 2.40 2.22 3jxfB1 GLN 209 HG3 -0.22 0.08 -0.10 -0.04 2.39 2.10 3jxfB1 GLN 209 HE21 -0.35 -0.04 -0.06 -0.04 6.97 6.48 3jxfB1 GLN 209 HE22 -1.05 0.00 -0.10 -0.04 7.69 6.50 3jxfB1 ALA 210 H 0.21 0.53 0.31 -0.55 8.40 8.90 3jxfB1 ALA 210 HA 0.16 0.06 0.64 -0.75 4.34 4.45 3jxfB1 ALA 210 HB3 0.04 0.04 -0.05 -0.04 1.41 1.39 3jxfB1 ALA 211 H -0.04 0.10 0.14 -0.55 8.40 8.05 3jxfB1 ALA 211 HA -0.76 0.14 0.57 -0.75 4.34 3.54 3jxfB1 ALA 211 HB3 -0.34 0.02 0.08 -0.04 1.41 1.13 3jxfB1 LEU 212 H -0.17 0.67 0.36 -0.55 8.37 8.68 3jxfB1 LEU 212 HA -0.03 0.06 0.75 -0.75 4.35 4.37 3jxfB1 LEU 212 HB2 0.13 0.00 0.07 -0.04 1.64 1.80 3jxfB1 LEU 212 HB3 0.11 0.04 -0.08 -0.04 1.64 1.67 3jxfB1 LEU 212 HG 0.02 0.03 -0.12 -0.04 1.64 1.53 3jxfB1 LEU 212 HD13 0.02 -0.04 -0.19 -0.04 0.93 0.67 3jxfB1 LEU 212 HD23 -0.05 0.00 -0.10 -0.04 0.89 0.70 3jxfB1 ASP 213 H -0.00 0.09 0.11 -0.55 8.40 8.05 3jxfB1 ASP 213 HA -0.00 0.09 0.51 -0.75 4.63 4.47 3jxfB1 ASP 213 HB2 0.02 -0.10 0.05 -0.04 2.71 2.64 3jxfB1 ASP 213 HB3 0.02 0.05 0.07 -0.04 2.70 2.79 3jxfB1 PRO 214 HA -0.03 0.09 0.34 -0.51 4.44 4.32 3jxfB1 PRO 214 HB2 -0.00 -0.03 0.02 -0.04 2.28 2.22 3jxfB1 PRO 214 HB3 -0.04 0.04 0.07 -0.04 2.02 2.04 3jxfB1 PRO 214 HG2 -0.01 0.01 0.07 -0.04 2.03 2.06 3jxfB1 PRO 214 HG3 -0.03 0.09 0.07 -0.04 2.03 2.12 3jxfB1 PRO 214 HD2 0.01 0.05 0.17 -0.04 3.68 3.87 3jxfB1 PRO 214 HD3 -0.01 0.14 0.22 -0.04 3.65 3.96 3jxfB1 PHE 215 H -0.31 0.16 0.27 -0.55 8.34 7.91 3jxfB1 PHE 215 HA -0.04 0.14 0.53 -0.75 4.62 4.49 3jxfB1 PHE 215 HB2 -0.11 0.04 0.07 -0.04 3.15 3.11 3jxfB1 PHE 215 HB3 -0.06 0.06 -0.17 -0.04 3.06 2.84 3jxfB1 PHE 215 HD2 -0.09 0.16 -0.37 -0.04 7.28 6.94 3jxfB1 PHE 215 HE2 -0.10 0.03 -0.13 -0.04 7.38 7.13 3jxfB1 PHE 215 HZ -0.02 -0.01 -0.11 -0.04 7.32 7.14 3jxfB1 ILE 216 H 0.12 0.25 0.10 -0.55 8.25 8.17 3jxfB1 ILE 216 HA -0.08 0.30 0.84 -0.75 4.18 4.49 3jxfB1 ILE 216 HB 0.01 -0.03 0.12 -0.04 1.89 1.95 3jxfB1 ILE 216 HG12 -0.01 0.13 -0.27 -0.04 1.49 1.29 3jxfB1 ILE 216 HG13 -0.02 -0.12 -0.48 -0.04 1.21 0.55 3jxfB1 ILE 216 HG23 0.01 -0.03 -0.09 -0.04 0.93 0.77 3jxfB1 ILE 216 HD13 0.01 0.01 -0.06 -0.04 0.88 0.79 3jxfB1 LEU 217 H -0.12 0.37 0.18 -0.55 8.37 8.25 3jxfB1 LEU 217 HA 0.02 0.06 0.22 -0.75 4.35 3.90 3jxfB1 LEU 217 HB2 -0.70 0.02 0.10 -0.04 1.64 1.01 3jxfB1 LEU 217 HB3 -0.57 0.01 0.16 -0.04 1.64 1.20 3jxfB1 LEU 217 HG -0.81 -0.00 -0.19 -0.04 1.64 0.61 3jxfB1 LEU 217 HD13 -0.28 0.00 -0.05 -0.04 0.93 0.56 3jxfB1 LEU 217 HD23 -2.22 -0.01 -0.09 -0.04 0.89 -1.46 3jxfB1 LEU 218 H 0.05 0.46 -0.12 -0.55 8.37 8.21 3jxfB1 LEU 218 HA 0.09 0.06 0.21 -0.75 4.35 3.97 3jxfB1 LEU 218 HB2 0.12 -0.11 -0.27 -0.04 1.64 1.34 3jxfB1 LEU 218 HB3 0.01 0.02 -0.12 -0.04 1.64 1.51 3jxfB1 LEU 218 HG -0.14 0.08 -0.16 -0.04 1.64 1.38 3jxfB1 LEU 218 HD13 -0.61 -0.00 -0.02 -0.04 0.93 0.25 3jxfB1 LEU 218 HD23 -0.05 -0.02 -0.08 -0.04 0.89 0.70 3jxfB1 ASN 219 H -0.01 0.18 -0.43 -0.55 8.53 7.72 3jxfB1 ASN 219 HA -0.04 0.15 0.42 -0.75 4.76 4.53 3jxfB1 ASN 219 HB2 -0.02 0.10 0.07 -0.04 2.88 2.99 3jxfB1 ASN 219 HB3 -0.01 -0.06 0.10 -0.04 2.79 2.78 3jxfB1 ASN 219 HD21 0.00 0.01 -0.01 -0.04 7.03 6.99 3jxfB1 ASN 219 HD22 0.01 -0.02 0.01 -0.04 7.74 7.70 3jxfB1 LEU 220 H -0.07 0.40 -0.47 -0.55 8.37 7.69 3jxfB1 LEU 220 HA -0.24 0.01 0.55 -0.75 4.35 3.91 3jxfB1 LEU 220 HB2 -0.09 0.34 0.11 -0.04 1.64 1.96 3jxfB1 LEU 220 HB3 -0.01 -0.06 -0.06 -0.04 1.64 1.47 3jxfB1 LEU 220 HG -0.73 -0.06 -0.04 -0.04 1.64 0.76 3jxfB1 LEU 220 HD13 -0.57 0.02 -0.14 -0.04 0.93 0.19 3jxfB1 LEU 220 HD23 -0.23 -0.03 -0.08 -0.04 0.89 0.51 3jxfB1 LEU 221 H -0.06 0.31 -0.38 -0.55 8.37 7.69 3jxfB1 LEU 221 HA -0.13 0.09 0.62 -0.75 4.35 4.17 3jxfB1 LEU 221 HB2 -0.23 0.19 0.07 -0.04 1.64 1.63 3jxfB1 LEU 221 HB3 -0.43 0.07 -0.07 -0.04 1.64 1.17 3jxfB1 LEU 221 HG -0.33 -0.00 -0.04 -0.04 1.64 1.22 3jxfB1 LEU 221 HD13 0.16 0.00 -0.24 -0.04 0.93 0.82 3jxfB1 LEU 221 HD23 -0.38 -0.03 -0.08 -0.04 0.89 0.36 3jxfB1 PRO 222 HA -0.13 0.02 0.28 -0.51 4.44 4.10 3jxfB1 PRO 222 HB2 -0.21 0.03 -0.18 -0.04 2.28 1.89 3jxfB1 PRO 222 HB3 -0.13 0.00 -0.14 -0.04 2.02 1.71 3jxfB1 PRO 222 HG2 -0.26 -0.01 0.06 -0.04 2.03 1.79 3jxfB1 PRO 222 HG3 -0.18 0.13 0.00 -0.04 2.03 1.94 3jxfB1 PRO 222 HD2 -0.77 0.06 0.09 -0.04 3.68 3.02 3jxfB1 PRO 222 HD3 -0.29 0.13 0.15 -0.04 3.65 3.60 3jxfB1 ASN 223 H -0.07 0.10 0.11 -0.55 8.53 8.13 3jxfB1 ASN 223 HA -0.06 0.09 0.38 -0.75 4.76 4.42 3jxfB1 ASN 223 HB2 -0.03 0.01 0.13 -0.04 2.88 2.95 3jxfB1 ASN 223 HB3 -0.04 -0.03 0.17 -0.04 2.79 2.84 3jxfB1 ASN 223 HD21 -0.02 -0.01 -0.07 -0.04 7.03 6.89 3jxfB1 ASN 223 HD22 -0.02 -0.01 -0.00 -0.04 7.74 7.66 3jxfB1 SER 224 H -0.06 0.07 -0.25 -0.55 8.46 7.67 3jxfB1 SER 224 HA -0.04 0.19 0.94 -0.75 4.49 4.84 3jxfB1 SER 224 HB2 -0.01 -0.04 0.03 -0.04 3.95 3.89 3jxfB1 SER 224 HB3 -0.02 0.03 -0.02 -0.04 3.93 3.87 3jxfB1 THR 225 H -0.01 0.21 0.10 -0.55 8.28 8.03 3jxfB1 THR 225 HA 0.00 0.23 0.70 -0.75 4.39 4.57 3jxfB1 THR 225 HB 0.22 -0.01 0.11 -0.04 4.32 4.59 3jxfB1 THR 225 HG23 -0.45 0.05 -0.16 -0.04 1.22 0.62 3jxfB1 ASP 226 H 0.08 0.05 -0.18 -0.55 8.40 7.79 3jxfB1 ASP 226 HA 0.22 0.20 0.76 -0.75 4.63 5.06 3jxfB1 ASP 226 HB2 0.06 0.06 0.08 -0.04 2.71 2.86 3jxfB1 ASP 226 HB3 0.07 0.02 0.05 -0.04 2.70 2.80 3jxfB1 LYS 227 H 0.12 0.11 -0.24 -0.55 8.42 7.85 3jxfB1 LYS 227 HA -0.10 0.18 0.79 -0.75 4.32 4.45 3jxfB1 LYS 227 HB2 -0.03 -0.04 -0.02 -0.04 1.87 1.75 3jxfB1 LYS 227 HB3 -0.00 -0.04 0.16 -0.04 1.79 1.87 3jxfB1 LYS 227 HG2 -0.07 -0.01 -0.04 -0.04 1.46 1.30 3jxfB1 LYS 227 HG3 -0.18 0.04 -0.11 -0.04 1.46 1.17 3jxfB1 LYS 227 HD2 -0.13 0.10 -0.06 -0.04 1.69 1.55 3jxfB1 LYS 227 HD3 -0.08 -0.06 -0.08 -0.04 1.68 1.41 3jxfB1 LYS 227 HE2 -0.05 -0.01 -0.04 -0.04 2.99 2.85 3jxfB1 LYS 227 HE3 -0.08 0.06 -0.03 -0.04 2.99 2.89 3jxfB1 TYR 228 H -0.42 0.24 0.16 -0.55 8.29 7.73 3jxfB1 TYR 228 HA -0.28 0.10 0.82 -0.75 4.56 4.44 3jxfB1 TYR 228 HB2 -0.33 0.06 -0.10 -0.04 3.06 2.65 3jxfB1 TYR 228 HB3 -0.07 0.04 -0.36 -0.04 2.98 2.55 3jxfB1 TYR 228 HD2 -0.02 0.07 -0.47 -0.04 7.15 6.68 3jxfB1 TYR 228 HE2 -0.02 -0.03 -0.10 -0.04 6.85 6.66 3jxfB1 TYR 229 H 0.02 0.72 0.35 -0.55 8.29 8.83 3jxfB1 TYR 229 HA 0.03 0.32 1.14 -0.75 4.56 5.30 3jxfB1 TYR 229 HB2 0.05 -0.05 0.07 -0.04 3.06 3.08 3jxfB1 TYR 229 HB3 0.06 0.04 0.02 -0.04 2.98 3.07 3jxfB1 TYR 229 HD2 -0.00 0.10 -0.11 -0.04 7.15 7.10 3jxfB1 TYR 229 HE2 -0.00 0.02 -0.10 -0.04 6.85 6.72 3jxfB1 ILE 230 H 0.33 0.66 0.38 -0.55 8.25 9.07 3jxfB1 ILE 230 HA 0.26 0.46 1.03 -0.75 4.18 5.17 3jxfB1 ILE 230 HB 0.29 -0.05 -0.11 -0.04 1.89 1.97 3jxfB1 ILE 230 HG12 0.12 -0.04 -0.06 -0.04 1.49 1.47 3jxfB1 ILE 230 HG13 0.07 0.43 0.06 -0.04 1.21 1.74 3jxfB1 ILE 230 HG23 0.24 -0.02 -0.05 -0.04 0.93 1.06 3jxfB1 ILE 230 HD13 0.01 -0.04 -0.05 -0.04 0.88 0.76 3jxfB1 TYR 231 H 0.17 0.47 0.34 -0.55 8.29 8.72 3jxfB1 TYR 231 HA 0.26 0.13 0.58 -0.75 4.56 4.78 3jxfB1 TYR 231 HB2 0.12 0.12 0.12 -0.04 3.06 3.37 3jxfB1 TYR 231 HB3 0.11 -0.05 -0.11 -0.04 2.98 2.89 3jxfB1 TYR 231 HD2 0.12 0.09 -0.27 -0.04 7.15 7.05 3jxfB1 TYR 231 HE2 -0.04 0.05 -0.23 -0.04 6.85 6.60 3jxfB1 ASN 232 H 0.30 0.21 0.18 -0.55 8.53 8.68 3jxfB1 ASN 232 HA 0.04 0.08 0.76 -0.75 4.76 4.88 3jxfB1 ASN 232 HB2 0.18 0.02 0.20 -0.04 2.88 3.25 3jxfB1 ASN 232 HB3 0.12 0.10 0.04 -0.04 2.79 3.01 3jxfB1 ASN 232 HD21 0.09 -0.04 -0.03 -0.04 7.03 7.01 3jxfB1 ASN 232 HD22 0.07 0.05 -0.04 -0.04 7.74 7.78 3jxfB1 GLY 233 H 0.05 0.83 0.32 -0.55 8.43 9.09 3jxfB1 GLY 233 HA2 0.26 0.32 0.62 -0.51 4.01 4.70 3jxfB1 GLY 233 HA3 0.29 -0.16 0.17 -0.51 4.01 3.80 3jxfB1 SER 234 H 0.49 0.14 0.09 -0.55 8.46 8.63 3jxfB1 SER 234 HA 0.17 0.06 0.90 -0.75 4.49 4.87 3jxfB1 SER 234 HB2 0.13 0.18 -0.27 -0.04 3.95 3.95 3jxfB1 SER 234 HB3 0.16 0.17 -0.31 -0.04 3.93 3.91 3jxfB1 LEU 235 H 0.13 0.39 0.00 -0.55 8.37 8.35 3jxfB1 LEU 235 HA 0.37 0.01 0.52 -0.75 4.35 4.50 3jxfB1 LEU 235 HB2 -0.01 -0.12 0.06 -0.04 1.64 1.52 3jxfB1 LEU 235 HB3 0.01 0.01 0.03 -0.04 1.64 1.65 3jxfB1 LEU 235 HG 0.03 0.10 0.04 -0.04 1.64 1.77 3jxfB1 LEU 235 HD13 -0.09 -0.03 -0.03 -0.04 0.93 0.74 3jxfB1 LEU 235 HD23 0.14 0.00 -0.08 -0.04 0.89 0.91 3jxfB1 THR 236 H 0.28 0.07 0.04 -0.55 8.28 8.13 3jxfB1 THR 236 HA 0.15 0.39 0.60 -0.75 4.39 4.78 3jxfB1 THR 236 HB 0.07 0.02 0.12 -0.04 4.32 4.49 3jxfB1 THR 236 HG23 0.07 0.00 -0.33 -0.04 1.22 0.92 3jxfB1 SER 237 H -0.14 0.16 -0.34 -0.55 8.46 7.59 3jxfB1 SER 237 HA -1.04 0.16 0.41 -0.75 4.49 3.27 3jxfB1 SER 237 HB2 -1.64 0.05 0.04 -0.04 3.95 2.36 3jxfB1 SER 237 HB3 -0.21 0.07 -0.15 -0.04 3.93 3.61 3jxfB1 PRO 238 HA -0.88 -0.03 0.25 -0.51 4.44 3.27 3jxfB1 PRO 238 HB2 -1.81 0.05 -0.02 -0.04 2.28 0.46 3jxfB1 PRO 238 HB3 -2.62 0.05 0.02 -0.04 2.02 -0.57 3jxfB1 PRO 238 HG2 -2.39 0.08 0.01 -0.04 2.03 -0.32 3jxfB1 PRO 238 HG3 -2.01 0.04 0.01 -0.04 2.03 0.03 3jxfB1 PRO 238 HD2 -4.22 0.11 0.10 -0.04 3.68 -0.38 3jxfB1 PRO 238 HD3 -3.93 0.16 0.11 -0.04 3.65 -0.06 3jxfB1 PRO 239 HA -0.52 0.07 0.28 -0.51 4.44 3.75 3jxfB1 PRO 239 HB2 -0.04 0.01 0.03 -0.04 2.28 2.23 3jxfB1 PRO 239 HB3 0.07 0.06 0.09 -0.04 2.02 2.21 3jxfB1 PRO 239 HG2 -0.10 0.03 0.03 -0.04 2.03 1.95 3jxfB1 PRO 239 HG3 -0.06 0.06 0.05 -0.04 2.03 2.04 3jxfB1 PRO 239 HD2 -0.19 -0.03 0.08 -0.04 3.68 3.50 3jxfB1 PRO 239 HD3 -0.19 0.20 0.57 -0.04 3.65 4.19 3jxfB1 CYS 240 H -0.28 0.52 0.05 -0.55 8.50 8.24 3jxfB1 CYS 240 HA -0.05 0.19 0.15 -0.75 4.58 4.12 3jxfB1 CYS 240 HB2 -0.01 0.09 -0.50 -0.04 2.97 2.50 3jxfB1 CYS 240 HB3 0.05 0.10 -0.08 -0.04 2.97 3.01 3jxfB1 THR 241 H -0.06 -0.01 -0.35 -0.55 8.28 7.31 3jxfB1 THR 241 HA -0.00 0.07 0.34 -0.75 4.39 4.04 3jxfB1 THR 241 HB -0.05 -0.11 0.06 -0.04 4.32 4.18 3jxfB1 THR 241 HG23 -0.05 0.01 -0.06 -0.04 1.22 1.08 3jxfB1 ASP 242 H 0.03 0.11 0.16 -0.55 8.40 8.15 3jxfB1 ASP 242 HA 0.09 0.21 0.26 -0.75 4.63 4.44 3jxfB1 ASP 242 HB2 0.05 -0.07 0.17 -0.04 2.71 2.82 3jxfB1 ASP 242 HB3 0.06 -0.00 0.18 -0.04 2.70 2.90 3jxfB1 THR 243 H 0.03 0.16 -0.22 -0.55 8.28 7.71 3jxfB1 THR 243 HA 0.04 0.24 0.85 -0.75 4.39 4.77 3jxfB1 THR 243 HB 0.04 -0.07 0.10 -0.04 4.32 4.35 3jxfB1 THR 243 HG23 0.03 0.00 -0.22 -0.04 1.22 0.99 3jxfB1 VAL 244 H 0.04 0.60 -0.06 -0.55 8.24 8.27 3jxfB1 VAL 244 HA -0.12 0.24 0.73 -0.75 4.13 4.22 3jxfB1 VAL 244 HB -0.04 -0.01 -0.42 -0.04 2.12 1.62 3jxfB1 VAL 244 HG13 -0.79 -0.02 -0.49 -0.04 0.97 -0.37 3jxfB1 VAL 244 HG23 0.03 0.00 -0.27 -0.04 0.95 0.67 3jxfB1 ASP 245 H -0.18 0.58 0.30 -0.55 8.40 8.55 3jxfB1 ASP 245 HA -0.09 0.21 0.98 -0.75 4.63 4.98 3jxfB1 ASP 245 HB2 -0.17 0.03 0.22 -0.04 2.71 2.74 3jxfB1 ASP 245 HB3 -0.10 -0.03 -0.01 -0.04 2.70 2.52 3jxfB1 TRP 246 H -0.11 0.66 0.29 -0.55 7.97 8.27 3jxfB1 TRP 246 HA -0.18 0.20 0.82 -0.75 4.62 4.70 3jxfB1 TRP 246 HB2 -0.89 0.03 0.06 -0.04 3.23 2.39 3jxfB1 TRP 246 HB3 -0.16 -0.03 -0.15 -0.04 3.23 2.84 3jxfB1 TRP 246 HD1 -0.39 0.06 -0.15 -0.04 7.22 6.70 3jxfB1 TRP 246 HE1 0.09 0.42 -0.04 -0.04 10.20 10.62 3jxfB1 TRP 246 HE3 -0.11 0.08 -0.22 -0.04 7.59 7.30 3jxfB1 TRP 246 HZ2 0.23 0.01 -0.09 -0.04 7.44 7.55 3jxfB1 TRP 246 HZ3 -0.06 0.00 -0.36 -0.04 7.13 6.67 3jxfB1 TRP 246 HH2 0.05 -0.04 -0.14 -0.04 7.19 7.02 3jxfB1 ILE 247 H -0.02 0.69 0.43 -0.55 8.25 8.80 3jxfB1 ILE 247 HA 0.02 0.35 1.05 -0.75 4.18 4.84 3jxfB1 ILE 247 HB -0.28 -0.03 0.19 -0.04 1.89 1.73 3jxfB1 ILE 247 HG12 -0.28 -0.01 -0.06 -0.04 1.49 1.10 3jxfB1 ILE 247 HG13 -0.16 -0.00 -0.29 -0.04 1.21 0.71 3jxfB1 ILE 247 HG23 -0.76 -0.02 -0.19 -0.04 0.93 -0.08 3jxfB1 ILE 247 HD13 -0.31 0.00 -0.16 -0.04 0.88 0.37 3jxfB1 VAL 248 H 0.07 0.73 0.24 -0.55 8.24 8.72 3jxfB1 VAL 248 HA -0.08 0.18 1.12 -0.75 4.13 4.60 3jxfB1 VAL 248 HB 0.16 -0.07 0.09 -0.04 2.12 2.25 3jxfB1 VAL 248 HG13 -0.03 0.03 -0.15 -0.04 0.97 0.79 3jxfB1 VAL 248 HG23 -0.22 -0.00 -0.21 -0.04 0.95 0.48 3jxfB1 PHE 249 H 0.03 0.48 0.28 -0.55 8.34 8.57 3jxfB1 PHE 249 HA 0.03 0.05 0.67 -0.75 4.62 4.62 3jxfB1 PHE 249 HB2 -0.03 0.04 0.25 -0.04 3.15 3.37 3jxfB1 PHE 249 HB3 -0.02 -0.01 0.15 -0.04 3.06 3.13 3jxfB1 PHE 249 HD2 0.04 0.10 -0.01 -0.04 7.28 7.36 3jxfB1 PHE 249 HE2 0.03 0.04 -0.06 -0.04 7.38 7.35 3jxfB1 PHE 249 HZ 0.09 -0.03 -0.08 -0.04 7.32 7.27 3jxfB1 LYS 250 H 0.06 0.45 0.30 -0.55 8.42 8.67 3jxfB1 LYS 250 HA 0.08 0.08 0.34 -0.75 4.32 4.06 3jxfB1 LYS 250 HB2 -0.32 -0.02 -0.07 -0.04 1.87 1.42 3jxfB1 LYS 250 HB3 -0.06 -0.02 0.03 -0.04 1.79 1.70 3jxfB1 LYS 250 HG2 0.03 -0.01 -0.17 -0.04 1.46 1.27 3jxfB1 LYS 250 HG3 0.12 -0.01 0.01 -0.04 1.46 1.54 3jxfB1 LYS 250 HD2 -0.08 0.01 -0.07 -0.04 1.69 1.51 3jxfB1 LYS 250 HD3 -0.05 -0.02 -0.06 -0.04 1.68 1.50 3jxfB1 LYS 250 HE2 0.12 -0.03 -0.03 -0.04 2.99 3.01 3jxfB1 LYS 250 HE3 0.04 -0.00 -0.03 -0.04 2.99 2.96 3jxfB1 ASP 251 H 0.04 0.08 0.02 -0.55 8.40 8.00 3jxfB1 ASP 251 HA -0.01 0.09 0.69 -0.75 4.63 4.65 3jxfB1 ASP 251 HB2 -0.03 0.05 0.12 -0.04 2.71 2.81 3jxfB1 ASP 251 HB3 -0.04 0.04 0.05 -0.04 2.70 2.71 3jxfB1 THR 252 H -0.05 0.05 0.16 -0.55 8.28 7.90 3jxfB1 THR 252 HA -0.22 0.28 0.72 -0.75 4.39 4.42 3jxfB1 THR 252 HB -0.14 0.03 -0.06 -0.04 4.32 4.11 3jxfB1 THR 252 HG23 -0.24 0.01 -0.16 -0.04 1.22 0.78 3jxfB1 VAL 253 H -0.41 0.70 0.38 -0.55 8.24 8.36 3jxfB1 VAL 253 HA -0.14 0.08 0.87 -0.75 4.13 4.18 3jxfB1 VAL 253 HB -1.08 0.00 -0.02 -0.04 2.12 0.99 3jxfB1 VAL 253 HG13 -0.07 -0.00 -0.20 -0.04 0.97 0.65 3jxfB1 VAL 253 HG23 -0.19 0.06 -0.26 -0.04 0.95 0.52 3jxfB1 SER 254 H -0.03 0.14 0.14 -0.55 8.46 8.17 3jxfB1 SER 254 HA 0.05 0.45 1.06 -0.75 4.49 5.29 3jxfB1 SER 254 HB2 0.03 -0.03 -0.01 -0.04 3.95 3.90 3jxfB1 SER 254 HB3 0.01 0.00 -0.05 -0.04 3.93 3.86 3jxfB1 ILE 255 H 0.07 0.58 0.38 -0.55 8.25 8.72 3jxfB1 ILE 255 HA 0.01 0.09 0.70 -0.75 4.18 4.22 3jxfB1 ILE 255 HB -0.06 -0.12 0.09 -0.04 1.89 1.76 3jxfB1 ILE 255 HG12 0.06 0.05 -0.15 -0.04 1.49 1.41 3jxfB1 ILE 255 HG13 -0.01 0.01 -0.22 -0.04 1.21 0.95 3jxfB1 ILE 255 HG23 -0.19 0.01 -0.18 -0.04 0.93 0.53 3jxfB1 ILE 255 HD13 -0.22 -0.00 -0.22 -0.04 0.88 0.40 3jxfB1 SER 256 H -0.00 -0.02 0.12 -0.55 8.46 8.02 3jxfB1 SER 256 HA 0.00 0.35 0.29 -0.75 4.49 4.38 3jxfB1 SER 256 HB2 -0.00 0.13 -0.10 -0.04 3.95 3.94 3jxfB1 SER 256 HB3 0.00 0.10 -0.49 -0.04 3.93 3.51 3jxfB1 GLU 257 H -0.00 0.31 0.13 -0.55 8.60 8.49 3jxfB1 GLU 257 HA -0.01 0.14 0.41 -0.75 4.29 4.07 3jxfB1 GLU 257 HB2 -0.00 0.08 0.13 -0.04 2.09 2.25 3jxfB1 GLU 257 HB3 -0.01 -0.02 0.06 -0.04 1.99 1.98 3jxfB1 GLU 257 HG2 -0.01 0.02 -0.07 -0.04 2.34 2.24 3jxfB1 GLU 257 HG3 -0.01 0.05 0.02 -0.04 2.34 2.37 3jxfB1 SER 258 H -0.02 0.06 -0.21 -0.55 8.46 7.74 3jxfB1 SER 258 HA -0.04 0.18 0.39 -0.75 4.49 4.27 3jxfB1 SER 258 HB2 -0.03 0.08 0.01 -0.04 3.95 3.96 3jxfB1 SER 258 HB3 -0.02 0.04 0.04 -0.04 3.93 3.94 3jxfB1 GLN 259 H -0.03 0.00 -0.34 -0.55 8.47 7.55 3jxfB1 GLN 259 HA -0.07 0.13 0.52 -0.75 4.36 4.18 3jxfB1 GLN 259 HB2 -0.03 0.01 0.09 -0.04 2.15 2.17 3jxfB1 GLN 259 HB3 -0.04 0.07 -0.03 -0.04 2.02 1.97 3jxfB1 GLN 259 HG2 -0.03 0.10 -0.02 -0.04 2.40 2.41 3jxfB1 GLN 259 HG3 -0.02 -0.07 -0.01 -0.04 2.39 2.25 3jxfB1 GLN 259 HE21 0.09 0.38 0.02 -0.04 6.97 7.43 3jxfB1 GLN 259 HE22 0.04 0.05 -0.13 -0.04 7.69 7.61 3jxfB1 LEU 260 H -0.03 0.43 -0.23 -0.55 8.37 7.98 3jxfB1 LEU 260 HA 0.03 0.02 0.25 -0.75 4.35 3.89 3jxfB1 LEU 260 HB2 -0.04 -0.05 -0.05 -0.04 1.64 1.46 3jxfB1 LEU 260 HB3 -0.02 0.12 0.07 -0.04 1.64 1.77 3jxfB1 LEU 260 HG -0.02 0.03 -0.19 -0.04 1.64 1.41 3jxfB1 LEU 260 HD13 -0.11 -0.01 -0.05 -0.04 0.93 0.71 3jxfB1 LEU 260 HD23 0.00 -0.01 -0.12 -0.04 0.89 0.72 3jxfB1 ALA 261 H -0.05 0.27 -0.41 -0.55 8.40 7.66 3jxfB1 ALA 261 HA -0.06 0.09 0.28 -0.75 4.34 3.90 3jxfB1 ALA 261 HB3 -0.06 0.03 0.07 -0.04 1.41 1.42 3jxfB1 VAL 262 H -0.15 0.33 -0.48 -0.55 8.24 7.39 3jxfB1 VAL 262 HA -0.18 0.05 0.22 -0.75 4.13 3.47 3jxfB1 VAL 262 HB -0.32 -0.00 -0.06 -0.04 2.12 1.69 3jxfB1 VAL 262 HG13 -0.17 0.02 0.01 -0.04 0.97 0.79 3jxfB1 VAL 262 HG23 -0.65 0.10 -0.08 -0.04 0.95 0.28 3jxfB1 PHE 263 H -0.20 0.39 -0.33 -0.55 8.34 7.64 3jxfB1 PHE 263 HA -0.74 0.05 0.31 -0.75 4.62 3.49 3jxfB1 PHE 263 HB2 -0.88 0.15 0.08 -0.04 3.15 2.46 3jxfB1 PHE 263 HB3 -2.71 -0.01 -0.04 -0.04 3.06 0.26 3jxfB1 PHE 263 HD2 -1.02 0.11 0.01 -0.04 7.28 6.34 3jxfB1 PHE 263 HE2 -0.66 -0.03 -0.10 -0.04 7.38 6.55 3jxfB1 PHE 263 HZ -0.94 -0.04 -0.12 -0.04 7.32 6.18 3jxfB1 CYS 264 H -0.17 0.26 -0.26 -0.55 8.50 7.78 3jxfB1 CYS 264 HA 0.20 0.28 0.57 -0.75 4.58 4.88 3jxfB1 CYS 264 HB2 -0.05 0.07 0.02 -0.04 2.97 2.96 3jxfB1 CYS 264 HB3 -0.02 -0.03 0.07 -0.04 2.97 2.95 3jxfB1 GLU 265 H -0.11 0.30 -0.56 -0.55 8.60 7.69 3jxfB1 GLU 265 HA 0.01 0.09 0.78 -0.75 4.29 4.42 3jxfB1 GLU 265 HB2 -0.06 0.17 0.03 -0.04 2.09 2.19 3jxfB1 GLU 265 HB3 0.04 -0.08 0.10 -0.04 1.99 2.01 3jxfB1 GLU 265 HG2 -0.11 0.11 -0.08 -0.04 2.34 2.22 3jxfB1 GLU 265 HG3 -0.07 -0.07 -0.03 -0.04 2.34 2.13 3jxfB1 VAL 266 H 0.07 0.33 -0.20 -0.55 8.24 7.89 3jxfB1 VAL 266 HA 0.09 0.03 0.60 -0.75 4.13 4.10 3jxfB1 VAL 266 HB 0.36 0.06 0.14 -0.04 2.12 2.64 3jxfB1 VAL 266 HG13 0.18 0.02 -0.08 -0.04 0.97 1.05 3jxfB1 VAL 266 HG23 -0.12 -0.00 0.05 -0.04 0.95 0.84 3jxfB1 LEU 267 H 0.11 0.70 0.41 -0.55 8.37 9.05 3jxfB1 LEU 267 HA 0.08 0.12 0.88 -0.75 4.35 4.67 3jxfB1 LEU 267 HB2 0.07 0.18 0.24 -0.04 1.64 2.08 3jxfB1 LEU 267 HB3 0.03 -0.06 0.03 -0.04 1.64 1.61 3jxfB1 LEU 267 HG -0.07 -0.10 -0.03 -0.04 1.64 1.40 3jxfB1 LEU 267 HD13 -0.42 -0.00 -0.20 -0.04 0.93 0.26 3jxfB1 LEU 267 HD23 0.04 0.03 -0.08 -0.04 0.89 0.85 3jxfB1 THR 268 H 0.06 0.78 0.41 -0.55 8.28 8.99 3jxfB1 THR 268 HA 0.35 0.08 0.84 -0.75 4.39 4.91 3jxfB1 THR 268 HB 0.16 0.02 -0.08 -0.04 4.32 4.37 3jxfB1 THR 268 HG23 0.08 -0.01 -0.27 -0.04 1.22 0.99 3jxfB1 MET 269 H 0.06 0.26 0.28 -0.55 8.47 8.51 3jxfB1 MET 269 HA -0.09 0.31 1.09 -0.75 4.52 5.08 3jxfB1 MET 269 HB2 -0.31 -0.02 0.04 -0.04 2.15 1.83 3jxfB1 MET 269 HB3 -0.21 -0.02 -0.01 -0.04 2.03 1.75 3jxfB1 MET 269 HG2 -0.58 -0.08 -0.23 -0.04 2.63 1.70 3jxfB1 MET 269 HG3 -0.84 0.00 -0.06 -0.04 2.56 1.62 3jxfB1 MET 269 HE3 -0.16 -0.01 -0.17 -0.04 2.10 1.72 3jxfB1 GLN 270 H -0.06 0.60 0.34 -0.55 8.47 8.81 3jxfB1 GLN 270 HA -0.05 0.10 0.76 -0.75 4.36 4.42 3jxfB1 GLN 270 HB2 -0.01 -0.05 0.06 -0.04 2.15 2.11 3jxfB1 GLN 270 HB3 -0.01 0.06 -0.22 -0.04 2.02 1.81 3jxfB1 GLN 270 HG2 -0.02 0.03 0.02 -0.04 2.40 2.40 3jxfB1 GLN 270 HG3 -0.01 0.01 -0.36 -0.04 2.39 1.99 3jxfB1 GLN 270 HE21 0.01 0.01 -0.10 -0.04 6.97 6.85 3jxfB1 GLN 270 HE22 -0.00 -0.02 -0.14 -0.04 7.69 7.49 3jxfB1 GLN 271 H -0.03 0.12 0.15 -0.55 8.47 8.17 3jxfB1 GLN 271 HA -0.02 0.14 0.72 -0.75 4.36 4.45 3jxfB1 GLN 271 HB2 -0.01 -0.01 0.08 -0.04 2.15 2.17 3jxfB1 GLN 271 HB3 -0.00 -0.09 0.16 -0.04 2.02 2.04 3jxfB1 GLN 271 HG2 0.01 -0.05 -0.05 -0.04 2.40 2.27 3jxfB1 GLN 271 HG3 -0.00 0.14 -0.22 -0.04 2.39 2.26 3jxfB1 GLN 271 HE21 0.00 -0.01 -0.12 -0.04 6.97 6.80 3jxfB1 GLN 271 HE22 -0.00 -0.03 -0.05 -0.04 7.69 7.56 3jxfB1 SER 272 H -0.01 0.92 0.29 -0.55 8.46 9.12 3jxfB1 SER 272 HA -0.02 0.10 0.89 -0.75 4.49 4.70 3jxfB1 SER 272 HB2 -0.01 0.02 -0.11 -0.04 3.95 3.81 3jxfB1 SER 272 HB3 -0.02 0.03 0.11 -0.04 3.93 4.01 3jxfB1 GLY 273 H -0.07 0.14 0.04 -0.55 8.43 8.00 3jxfB1 GLY 273 HA2 -0.22 0.04 0.32 -0.51 4.01 3.64 3jxfB1 GLY 273 HA3 -0.16 0.05 0.59 -0.51 4.01 3.98 3jxfB1 TYR 274 H -0.11 0.14 0.15 -0.55 8.29 7.93 3jxfB1 TYR 274 HA -0.01 0.14 0.55 -0.75 4.56 4.50 3jxfB1 TYR 274 HB2 -0.01 0.01 0.12 -0.04 3.06 3.14 3jxfB1 TYR 274 HB3 -0.01 0.01 0.21 -0.04 2.98 3.15 3jxfB1 TYR 274 HD2 -0.00 0.04 -0.02 -0.04 7.15 7.12 3jxfB1 TYR 274 HE2 0.00 0.01 -0.02 -0.04 6.85 6.80 3jxfB1 VAL 275 H 0.03 0.37 -0.71 -0.55 8.24 7.38 3jxfB1 VAL 275 HA 0.03 0.15 0.95 -0.75 4.13 4.51 3jxfB1 VAL 275 HB 0.01 0.13 0.04 -0.04 2.12 2.26 3jxfB1 VAL 275 HG13 0.00 -0.01 -0.19 -0.04 0.97 0.73 3jxfB1 VAL 275 HG23 0.05 -0.04 -0.19 -0.04 0.95 0.72 3jxfB1 MET 276 H -0.01 0.17 0.15 -0.55 8.47 8.24 3jxfB1 MET 276 HA -0.03 0.14 0.83 -0.75 4.52 4.70 3jxfB1 MET 276 HB2 -0.03 -0.02 0.06 -0.04 2.15 2.12 3jxfB1 MET 276 HB3 -0.05 0.00 0.08 -0.04 2.03 2.02 3jxfB1 MET 276 HG2 -0.08 0.00 -0.06 -0.04 2.63 2.44 3jxfB1 MET 276 HG3 -0.09 0.03 -0.11 -0.04 2.56 2.35 3jxfB1 MET 276 HE3 -0.10 -0.01 -0.23 -0.04 2.10 1.72 3jxfB1 LEU 277 H -0.04 0.64 0.34 -0.55 8.37 8.77 3jxfB1 LEU 277 HA -0.03 0.16 1.00 -0.75 4.35 4.72 3jxfB1 LEU 277 HB2 -0.02 0.01 0.05 -0.04 1.64 1.64 3jxfB1 LEU 277 HB3 -0.02 0.08 -0.02 -0.04 1.64 1.64 3jxfB1 LEU 277 HG -0.01 0.01 -0.26 -0.04 1.64 1.33 3jxfB1 LEU 277 HD13 -0.01 -0.01 -0.05 -0.04 0.93 0.82 3jxfB1 LEU 277 HD23 -0.01 0.03 -0.08 -0.04 0.89 0.79 3jxfB1 MET 278 H -0.05 0.14 0.20 -0.55 8.47 8.21 3jxfB1 MET 278 HA -0.07 0.29 1.08 -0.75 4.52 5.07 3jxfB1 MET 278 HB2 -0.07 -0.03 0.09 -0.04 2.15 2.10 3jxfB1 MET 278 HB3 -0.07 -0.06 0.16 -0.04 2.03 2.03 3jxfB1 MET 278 HG2 -0.13 -0.04 -0.20 -0.04 2.63 2.22 3jxfB1 MET 278 HG3 -0.07 0.19 0.14 -0.04 2.56 2.78 3jxfB1 MET 278 HE3 -0.06 -0.01 -0.01 -0.04 2.10 1.97 3jxfB1 ASP 279 H -0.04 0.63 0.30 -0.55 8.40 8.74 3jxfB1 ASP 279 HA -0.10 0.09 0.54 -0.75 4.63 4.40 3jxfB1 ASP 279 HB2 0.00 -0.04 -0.32 -0.04 2.71 2.31 3jxfB1 ASP 279 HB3 0.04 0.09 -0.13 -0.04 2.70 2.67 3jxfB1 TYR 280 H 0.11 0.08 0.13 -0.55 8.29 8.05 3jxfB1 TYR 280 HA 0.10 0.19 0.69 -0.75 4.56 4.78 3jxfB1 TYR 280 HB2 0.09 -0.14 0.08 -0.04 3.06 3.04 3jxfB1 TYR 280 HB3 0.13 0.24 -0.03 -0.04 2.98 3.28 3jxfB1 TYR 280 HD2 0.06 0.03 -0.13 -0.04 7.15 7.07 3jxfB1 TYR 280 HE2 0.03 -0.01 0.00 -0.04 6.85 6.83 3jxfB1 LEU 281 H 0.32 0.84 0.24 -0.55 8.37 9.23 3jxfB1 LEU 281 HA 0.16 0.02 0.60 -0.75 4.35 4.37 3jxfB1 LEU 281 HB2 0.23 -0.02 -0.21 -0.04 1.64 1.60 3jxfB1 LEU 281 HB3 0.50 0.05 -0.00 -0.04 1.64 2.15 3jxfB1 LEU 281 HG -0.04 -0.05 -0.32 -0.04 1.64 1.19 3jxfB1 LEU 281 HD13 0.04 0.04 -0.03 -0.04 0.93 0.93 3jxfB1 LEU 281 HD23 0.24 -0.01 -0.49 -0.04 0.89 0.59 3jxfB1 GLN 282 H 0.07 0.27 0.17 -0.55 8.47 8.43 3jxfB1 GLN 282 HA 0.16 0.15 0.71 -0.75 4.36 4.62 3jxfB1 GLN 282 HB2 0.11 -0.04 -0.08 -0.04 2.15 2.09 3jxfB1 GLN 282 HB3 0.14 0.02 0.01 -0.04 2.02 2.15 3jxfB1 GLN 282 HG2 0.32 0.08 -0.09 -0.04 2.40 2.67 3jxfB1 GLN 282 HG3 0.26 -0.04 -0.75 -0.04 2.39 1.83 3jxfB1 GLN 282 HE21 0.09 -0.06 -0.03 -0.04 6.97 6.93 3jxfB1 GLN 282 HE22 0.14 0.03 -0.08 -0.04 7.69 7.73 3jxfB1 ASN 283 H -0.01 0.40 0.21 -0.55 8.53 8.58 3jxfB1 ASN 283 HA 0.12 0.08 0.54 -0.75 4.76 4.75 3jxfB1 ASN 283 HB2 -0.15 0.14 -0.01 -0.04 2.88 2.82 3jxfB1 ASN 283 HB3 -0.40 -0.02 0.23 -0.04 2.79 2.56 3jxfB1 ASN 283 HD21 0.05 -0.05 -0.09 -0.04 7.03 6.89 3jxfB1 ASN 283 HD22 -0.01 0.04 -0.08 -0.04 7.74 7.64 3jxfB1 ASN 284 H -0.50 0.20 -0.06 -0.55 8.53 7.62 3jxfB1 ASN 284 HA -0.73 0.13 0.67 -0.75 4.76 4.07 3jxfB1 ASN 284 HB2 -0.12 0.14 0.23 -0.04 2.88 3.09 3jxfB1 ASN 284 HB3 -0.38 -0.02 -0.05 -0.04 2.79 2.29 3jxfB1 ASN 284 HD21 -1.26 -0.01 0.22 -0.04 7.03 5.94 3jxfB1 ASN 284 HD22 -0.43 0.45 0.33 -0.04 7.74 8.05 3jxfB1 PHE 285 H -1.04 0.46 -0.27 -0.55 8.34 6.94 3jxfB1 PHE 285 HA -0.19 0.10 0.79 -0.75 4.62 4.57 3jxfB1 PHE 285 HB2 -0.14 0.04 -0.22 -0.04 3.15 2.79 3jxfB1 PHE 285 HB3 -0.10 0.09 -0.30 -0.04 3.06 2.70 3jxfB1 PHE 285 HD2 -0.14 0.17 -0.39 -0.04 7.28 6.87 3jxfB1 PHE 285 HE2 -0.08 -0.09 -0.10 -0.04 7.38 7.07 3jxfB1 PHE 285 HZ -0.06 -0.07 -0.08 -0.04 7.32 7.07 3jxfB1 ARG 286 H 0.09 0.09 0.14 -0.55 8.46 8.23 3jxfB1 ARG 286 HA 0.12 0.01 0.68 -0.75 4.34 4.40 3jxfB1 ARG 286 HB2 0.36 0.14 0.20 -0.04 1.90 2.57 3jxfB1 ARG 286 HB3 0.09 -0.01 0.14 -0.04 1.80 1.97 3jxfB1 ARG 286 HG2 -0.02 0.09 0.05 -0.04 1.67 1.75 3jxfB1 ARG 286 HG3 0.01 -0.13 0.09 -0.04 1.67 1.60 3jxfB1 ARG 286 HD2 0.33 0.01 0.00 -0.04 3.22 3.52 3jxfB1 ARG 286 HD3 0.09 0.21 0.11 -0.04 3.22 3.59 3jxfB1 GLU 287 H -0.06 0.04 0.16 -0.55 8.60 8.19 3jxfB1 GLU 287 HA 0.07 0.04 0.44 -0.75 4.29 4.09 3jxfB1 GLU 287 HB2 -0.09 0.02 0.03 -0.04 2.09 2.02 3jxfB1 GLU 287 HB3 -0.05 -0.02 0.07 -0.04 1.99 1.95 3jxfB1 GLU 287 HG2 -0.09 0.00 0.10 -0.04 2.34 2.31 3jxfB1 GLU 287 HG3 -0.08 -0.03 0.05 -0.04 2.34 2.24 3jxfB1 GLN 288 H -0.07 -0.02 0.08 -0.55 8.47 7.92 3jxfB1 GLN 288 HA -0.12 0.25 0.25 -0.75 4.36 3.98 3jxfB1 GLN 288 HB2 -0.15 -0.09 -0.00 -0.04 2.15 1.87 3jxfB1 GLN 288 HB3 -0.17 -0.04 -0.05 -0.04 2.02 1.72 3jxfB1 GLN 288 HG2 -0.14 0.22 -0.20 -0.04 2.40 2.24 3jxfB1 GLN 288 HG3 -0.10 -0.05 -0.06 -0.04 2.39 2.14 3jxfB1 GLN 288 HE21 -0.09 -0.26 -0.27 -0.04 6.97 6.31 3jxfB1 GLN 288 HE22 -0.15 0.50 -0.14 -0.04 7.69 7.86 3jxfB1 GLN 289 H -0.14 0.58 0.28 -0.55 8.47 8.64 3jxfB1 GLN 289 HA -0.15 0.08 0.75 -0.75 4.36 4.28 3jxfB1 GLN 289 HB2 -0.03 0.15 -0.17 -0.04 2.15 2.06 3jxfB1 GLN 289 HB3 0.03 -0.04 -0.06 -0.04 2.02 1.91 3jxfB1 GLN 289 HG2 -0.04 0.08 -0.38 -0.04 2.40 2.02 3jxfB1 GLN 289 HG3 0.04 -0.06 -0.56 -0.04 2.39 1.77 3jxfB1 GLN 289 HE21 -0.06 -0.16 -0.19 -0.04 6.97 6.52 3jxfB1 GLN 289 HE22 -0.04 0.54 -0.22 -0.04 7.69 7.92 3jxfB1 TYR 290 H -0.16 0.12 0.11 -0.55 8.29 7.82 3jxfB1 TYR 290 HA -0.32 -0.01 0.52 -0.75 4.56 3.99 3jxfB1 TYR 290 HB2 -1.44 0.09 0.10 -0.04 3.06 1.77 3jxfB1 TYR 290 HB3 -1.31 -0.14 0.04 -0.04 2.98 1.52 3jxfB1 TYR 290 HD2 -0.18 -0.00 0.06 -0.04 7.15 6.99 3jxfB1 TYR 290 HE2 -0.04 0.00 0.01 -0.04 6.85 6.77 3jxfB1 LYS 291 H -0.14 0.03 0.20 -0.55 8.42 7.95 3jxfB1 LYS 291 HA -0.05 0.26 0.55 -0.75 4.32 4.33 3jxfB1 LYS 291 HB2 -0.07 -0.11 0.17 -0.04 1.87 1.82 3jxfB1 LYS 291 HB3 -0.03 0.06 0.04 -0.04 1.79 1.81 3jxfB1 LYS 291 HG2 -0.14 0.08 -0.00 -0.04 1.46 1.35 3jxfB1 LYS 291 HG3 -0.14 -0.04 0.07 -0.04 1.46 1.32 3jxfB1 LYS 291 HD2 -0.10 0.15 0.00 -0.04 1.69 1.70 3jxfB1 LYS 291 HD3 -0.17 -0.00 0.01 -0.04 1.68 1.47 3jxfB1 LYS 291 HE2 -0.11 -0.04 0.06 -0.04 2.99 2.86 3jxfB1 LYS 291 HE3 -0.08 -0.02 0.05 -0.04 2.99 2.90 3jxfB1 PHE 292 H -0.21 -0.03 -0.02 -0.55 8.34 7.53 3jxfB1 PHE 292 HA 0.01 -0.05 0.34 -0.75 4.62 4.17 3jxfB1 PHE 292 HB2 0.06 0.39 -0.08 -0.04 3.15 3.48 3jxfB1 PHE 292 HB3 0.02 -0.04 0.22 -0.04 3.06 3.22 3jxfB1 PHE 292 HD2 0.01 0.13 0.02 -0.04 7.28 7.40 3jxfB1 PHE 292 HE2 -0.09 0.03 -0.00 -0.04 7.38 7.27 3jxfB1 PHE 292 HZ -0.05 -0.00 0.01 -0.04 7.32 7.23 3jxfB1 SER 293 H 0.07 0.01 -0.12 -0.55 8.46 7.88 3jxfB1 SER 293 HA 0.05 -0.04 0.27 -0.75 4.49 4.02 3jxfB1 SER 293 HB2 0.10 0.40 -0.01 -0.04 3.95 4.40 3jxfB1 SER 293 HB3 0.06 -0.05 0.13 -0.04 3.93 4.03 3jxfB1 ARG 294 H 0.09 0.40 -0.58 -0.55 8.46 7.82 3jxfB1 ARG 294 HA 0.09 0.03 0.68 -0.75 4.34 4.39 3jxfB1 ARG 294 HB2 0.09 -0.01 0.11 -0.04 1.90 2.05 3jxfB1 ARG 294 HB3 0.15 -0.05 0.02 -0.04 1.80 1.88 3jxfB1 ARG 294 HG2 0.16 -0.12 0.10 -0.04 1.67 1.77 3jxfB1 ARG 294 HG3 0.16 0.20 0.09 -0.04 1.67 2.09 3jxfB1 ARG 294 HD2 0.28 -0.04 0.10 -0.04 3.22 3.52 3jxfB1 ARG 294 HD3 0.21 -0.03 0.10 -0.04 3.22 3.46 3jxfB1 GLN 295 H 0.04 0.12 0.23 -0.55 8.47 8.31 3jxfB1 GLN 295 HA -0.15 0.15 0.82 -0.75 4.36 4.43 3jxfB1 GLN 295 HB2 -0.28 -0.04 0.12 -0.04 2.15 1.91 3jxfB1 GLN 295 HB3 -0.64 0.01 -0.00 -0.04 2.02 1.34 3jxfB1 GLN 295 HG2 -0.03 0.08 -0.02 -0.04 2.40 2.39 3jxfB1 GLN 295 HG3 -0.06 -0.03 0.02 -0.04 2.39 2.27 3jxfB1 GLN 295 HE21 -0.04 -0.03 -0.04 -0.04 6.97 6.81 3jxfB1 GLN 295 HE22 -0.02 0.09 -0.14 -0.04 7.69 7.58 3jxfB1 VAL 296 H -0.23 0.22 0.22 -0.55 8.24 7.89 3jxfB1 VAL 296 HA 0.03 0.26 1.05 -0.75 4.13 4.71 3jxfB1 VAL 296 HB -0.16 -0.04 0.12 -0.04 2.12 2.00 3jxfB1 VAL 296 HG13 -0.04 -0.00 -0.16 -0.04 0.97 0.72 3jxfB1 VAL 296 HG23 -0.18 0.01 -0.12 -0.04 0.95 0.62 3jxfB1 PHE 297 H 0.32 0.70 0.39 -0.55 8.34 9.19 3jxfB1 PHE 297 HA 0.06 0.26 1.08 -0.75 4.62 5.27 3jxfB1 PHE 297 HB2 0.08 -0.05 0.09 -0.04 3.15 3.23 3jxfB1 PHE 297 HB3 0.05 0.01 0.09 -0.04 3.06 3.16 3jxfB1 PHE 297 HD2 0.07 0.09 -0.00 -0.04 7.28 7.39 3jxfB1 PHE 297 HE2 0.06 0.01 -0.02 -0.04 7.38 7.39 3jxfB1 PHE 297 HZ 0.05 0.00 -0.01 -0.04 7.32 7.32 3jxfB1 SER 298 H 0.17 0.62 0.38 -0.55 8.46 9.09 3jxfB1 SER 298 HA 0.06 0.24 1.14 -0.75 4.49 5.17 3jxfB1 SER 298 HB2 0.31 -0.04 -0.15 -0.04 3.95 4.03 3jxfB1 SER 298 HB3 0.12 -0.05 -0.12 -0.04 3.93 3.84 3jxfB1 SER 299 H -0.44 0.53 0.35 -0.55 8.46 8.35 3jxfB1 SER 299 HA -0.19 0.13 0.59 -0.75 4.49 4.27 3jxfB1 SER 299 HB2 -0.30 0.06 0.14 -0.04 3.95 3.81 3jxfB1 SER 299 HB3 -1.39 -0.01 0.12 -0.04 3.93 2.61 3jxfB1 TYR 300 H 0.05 0.24 0.16 -0.55 8.29 8.18 3jxfB1 TYR 300 HA -0.05 0.13 0.93 -0.75 4.56 4.82 3jxfB1 TYR 300 HB2 -0.02 -0.04 -0.15 -0.04 3.06 2.81 3jxfB1 TYR 300 HB3 -0.02 0.02 0.11 -0.04 2.98 3.05 3jxfB1 TYR 300 HD2 -0.01 -0.02 -0.05 -0.04 7.15 7.03 3jxfB1 TYR 300 HE2 -0.00 -0.03 -0.04 -0.04 6.85 6.74 3jxfB1 THR 301 H -0.38 0.13 0.00 -0.55 8.28 7.48 3jxfB1 THR 301 HA -0.24 0.26 0.64 -0.75 4.39 4.29 3jxfB1 THR 301 HB -0.11 0.00 -0.00 -0.04 4.32 4.16 3jxfB1 THR 301 HG23 -0.07 -0.02 -0.39 -0.04 1.22 0.70