============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 30 rings ring int. center anis. iso. TRP 5 1.040 -11.116 -15.405 0.264 -99.200 -91.000 TRP6 5 1.020 -11.346 -17.154 1.834 -99.200 -91.000 HIS 9 0.900 -14.148 -10.605 -10.075 -99.200 -91.000 TYR 12 0.840 -8.398 0.540 -6.850 -99.200 -91.000 TYR 17 0.840 -8.748 12.640 4.923 -99.200 -91.000 TRP 37 1.040 1.440 -4.931 -6.397 -99.200 -91.000 TRP6 37 1.020 3.492 -6.088 -6.242 -99.200 -91.000 PHE 45 1.000 -6.010 -5.386 -8.882 -99.200 -91.000 TYR 49 0.840 -15.513 7.247 -2.082 -99.200 -91.000 PHE 59 1.000 -9.550 9.313 8.120 -99.200 -91.000 HIS 64 0.900 -4.208 2.930 13.373 -99.200 -91.000 PHE 67 1.000 -0.725 -4.106 14.667 -99.200 -91.000 TYR 68 0.840 0.463 1.899 13.898 -99.200 -91.000 PHE 70 1.000 0.548 11.680 17.606 -99.200 -91.000 HIS 79 0.900 -2.898 -1.727 10.840 -99.200 -91.000 TYR 81 0.840 -5.319 -6.039 9.609 -99.200 -91.000 HIS 92 0.900 -7.237 1.474 9.107 -99.200 -91.000 PHE 93 1.000 -1.629 4.484 3.213 -99.200 -91.000 TRP 99 1.040 0.763 10.449 5.147 -99.200 -91.000 TRP6 99 1.020 1.646 8.261 5.062 -99.200 -91.000 PHE 109 1.000 4.718 5.737 -6.603 -99.200 -91.000 HIS 114 0.900 5.982 -2.830 2.457 -99.200 -91.000 HIS 118 0.900 2.772 -6.158 3.903 -99.200 -91.000 PHE 123 1.000 2.328 -13.504 4.776 -99.200 -91.000 HIS 124 0.900 7.251 -7.235 6.442 -99.200 -91.000 TYR 133 0.840 14.922 -4.550 3.066 -99.200 -91.000 TYR 136 0.840 10.675 5.278 5.170 -99.200 -91.000 HIS 137 0.900 16.461 0.018 2.260 -99.200 -91.000 PHE 145 1.000 8.498 1.833 -7.832 -99.200 -91.000 TYR 159 0.840 -4.052 -13.914 -11.808 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jt6A1 GLY 88 HA2 -0.10 -0.16 -0.03 -0.51 4.01 3.22 2jt6A1 GLY 88 HA3 -0.12 0.05 0.27 -0.51 4.01 3.70 2jt6A1 ILE 89 HA -0.02 0.01 0.71 -0.75 4.18 4.12 2jt6A1 ILE 89 HB -0.04 0.05 -0.02 -0.04 1.89 1.84 2jt6A1 ILE 89 HG12 -0.09 0.02 0.02 -0.04 1.49 1.40 2jt6A1 ILE 89 HG13 -0.05 -0.05 0.06 -0.04 1.21 1.13 2jt6A1 ILE 89 HG23 -0.05 0.01 0.06 -0.04 0.93 0.90 2jt6A1 ILE 89 HD13 -0.07 -0.04 0.03 -0.04 0.88 0.76 2jt6A1 ILE 89 H -0.04 0.00 0.27 -0.55 8.25 7.93 2jt6A1 PRO 90 HA -0.04 0.15 0.52 -0.51 4.44 4.55 2jt6A1 PRO 90 HB2 0.00 0.01 0.09 -0.04 2.28 2.34 2jt6A1 PRO 90 HB3 0.12 0.05 -0.07 -0.04 2.02 2.07 2jt6A1 PRO 90 HG2 0.07 -0.17 -0.35 -0.04 2.03 1.55 2jt6A1 PRO 90 HG3 0.31 0.04 -0.18 -0.04 2.03 2.16 2jt6A1 PRO 90 HD2 0.03 -0.02 0.05 -0.04 3.68 3.71 2jt6A1 PRO 90 HD3 0.07 0.29 -0.04 -0.04 3.65 3.93 2jt6A1 LYS 91 HA -0.23 0.04 0.42 -0.75 4.32 3.78 2jt6A1 LYS 91 HB2 0.02 0.01 0.20 -0.04 1.87 2.06 2jt6A1 LYS 91 HB3 0.14 -0.01 0.05 -0.04 1.79 1.92 2jt6A1 LYS 91 HG2 -0.07 0.17 0.11 -0.04 1.46 1.63 2jt6A1 LYS 91 HG3 0.01 -0.01 0.04 -0.04 1.46 1.46 2jt6A1 LYS 91 HD2 -0.02 0.05 0.05 -0.04 1.69 1.72 2jt6A1 LYS 91 HD3 -0.23 -0.10 0.04 -0.04 1.68 1.34 2jt6A1 LYS 91 HE2 -0.11 0.17 -0.23 -0.04 2.99 2.78 2jt6A1 LYS 91 HE3 -0.16 -0.17 -0.38 -0.04 2.99 2.23 2jt6A1 LYS 91 H -0.05 0.00 0.14 -0.55 8.42 7.95 2jt6A1 TRP 92 HA -0.01 0.01 0.34 -0.75 4.62 4.20 2jt6A1 TRP 92 HB2 -0.04 0.13 -0.03 -0.04 3.23 3.26 2jt6A1 TRP 92 HB3 -0.02 -0.04 0.19 -0.04 3.23 3.32 2jt6A1 TRP 92 HD1 -0.03 0.04 -0.19 -0.04 7.22 7.01 2jt6A1 TRP 92 HE1 -0.02 0.20 -0.04 -0.04 10.20 10.31 2jt6A1 TRP 92 HE3 -0.01 0.01 0.04 -0.04 7.59 7.59 2jt6A1 TRP 92 HZ2 -0.01 -0.08 -0.30 -0.04 7.44 7.01 2jt6A1 TRP 92 HZ3 -0.01 -0.02 -0.00 -0.04 7.13 7.06 2jt6A1 TRP 92 HH2 -0.01 -0.04 -0.04 -0.04 7.19 7.06 2jt6A1 TRP 92 H -0.47 0.00 0.27 -0.55 7.97 7.23 2jt6A1 ARG 93 HA 0.05 0.07 0.11 -0.75 4.34 3.82 2jt6A1 ARG 93 HB2 0.09 0.20 -0.06 -0.04 1.90 2.09 2jt6A1 ARG 93 HB3 0.06 -0.06 0.20 -0.04 1.80 1.95 2jt6A1 ARG 93 HG2 0.04 -0.06 -0.16 -0.04 1.67 1.46 2jt6A1 ARG 93 HG3 0.04 -0.05 -0.02 -0.04 1.67 1.60 2jt6A1 ARG 93 HD2 0.03 -0.00 0.04 -0.04 3.22 3.25 2jt6A1 ARG 93 HD3 0.01 0.05 0.03 -0.04 3.22 3.27 2jt6A1 ARG 93 H 0.02 0.00 -0.61 -0.55 8.46 7.32 2jt6A1 LYS 94 HA -0.04 0.04 0.76 -0.75 4.32 4.34 2jt6A1 LYS 94 HB2 -0.30 -0.08 0.09 -0.04 1.87 1.53 2jt6A1 LYS 94 HB3 -0.01 0.07 0.02 -0.04 1.79 1.82 2jt6A1 LYS 94 HG2 -0.02 0.04 0.12 -0.04 1.46 1.56 2jt6A1 LYS 94 HG3 -0.17 0.00 -0.25 -0.04 1.46 1.01 2jt6A1 LYS 94 HD2 0.12 0.08 0.00 -0.04 1.69 1.86 2jt6A1 LYS 94 HD3 0.03 -0.09 0.01 -0.04 1.68 1.59 2jt6A1 LYS 94 HE2 -0.20 0.12 0.10 -0.04 2.99 2.98 2jt6A1 LYS 94 HE3 -0.11 -0.02 0.04 -0.04 2.99 2.86 2jt6A1 LYS 94 H 0.06 0.00 -0.46 -0.55 8.42 7.47 2jt6A1 THR 95 HA -0.27 0.17 0.63 -0.75 4.39 4.16 2jt6A1 THR 95 HB 0.05 -0.07 0.11 -0.04 4.32 4.37 2jt6A1 THR 95 HG23 -0.26 -0.01 0.05 -0.04 1.22 0.96 2jt6A1 THR 95 H -0.01 0.00 0.19 -0.55 8.28 7.91 2jt6A1 HIS 96 HA -0.24 0.44 1.01 -0.75 4.63 5.09 2jt6A1 HIS 96 HB2 -0.05 -0.01 -0.08 -0.04 3.26 3.08 2jt6A1 HIS 96 HB3 -0.08 -0.02 -0.02 -0.04 3.20 3.04 2jt6A1 HIS 96 HD2 -0.02 -0.03 0.09 -0.04 6.97 6.97 2jt6A1 HIS 96 HE1 0.00 -0.01 0.02 -0.04 7.75 7.71 2jt6A1 HIS 96 H -0.22 0.00 -0.00 -0.55 8.41 7.64 2jt6A1 LEU 97 HA 0.05 0.14 1.00 -0.75 4.35 4.78 2jt6A1 LEU 97 HB2 0.38 0.03 0.05 -0.04 1.64 2.05 2jt6A1 LEU 97 HB3 0.24 -0.02 -0.02 -0.04 1.64 1.80 2jt6A1 LEU 97 HG -0.00 0.06 -0.16 -0.04 1.64 1.49 2jt6A1 LEU 97 HD13 -0.08 0.01 -0.27 -0.04 0.93 0.55 2jt6A1 LEU 97 HD23 0.09 -0.00 -0.04 -0.04 0.89 0.90 2jt6A1 LEU 97 H -0.17 0.00 0.38 -0.55 8.37 8.04 2jt6A1 THR 98 HA 0.23 0.15 1.12 -0.75 4.39 5.14 2jt6A1 THR 98 HB 0.05 -0.00 0.02 -0.04 4.32 4.34 2jt6A1 THR 98 HG23 0.08 0.02 -0.07 -0.04 1.22 1.21 2jt6A1 THR 98 H 0.13 0.00 0.25 -0.55 8.28 8.12 2jt6A1 TYR 99 HA -0.00 0.39 1.14 -0.75 4.56 5.33 2jt6A1 TYR 99 HB2 -0.04 0.04 0.03 -0.04 3.06 3.05 2jt6A1 TYR 99 HB3 -0.03 0.03 -0.10 -0.04 2.98 2.83 2jt6A1 TYR 99 HD2 0.01 -0.00 -0.14 -0.04 7.15 6.98 2jt6A1 TYR 99 HE2 0.03 -0.04 -0.23 -0.04 6.85 6.57 2jt6A1 TYR 99 H 0.06 0.00 0.41 -0.55 8.29 8.21 2jt6A1 ARG 100 HA -0.24 0.25 1.05 -0.75 4.34 4.64 2jt6A1 ARG 100 HB2 -0.09 -0.15 -0.24 -0.04 1.90 1.38 2jt6A1 ARG 100 HB3 -0.08 0.01 0.05 -0.04 1.80 1.74 2jt6A1 ARG 100 HG2 -0.33 0.06 -0.33 -0.04 1.67 1.02 2jt6A1 ARG 100 HG3 -0.37 0.18 0.04 -0.04 1.67 1.47 2jt6A1 ARG 100 HD2 -0.04 0.15 -0.38 -0.04 3.22 2.91 2jt6A1 ARG 100 HD3 -0.04 -0.26 -0.43 -0.04 3.22 2.44 2jt6A1 ARG 100 H 0.03 0.00 0.38 -0.55 8.46 8.32 2jt6A1 ILE 101 HA -0.06 0.11 0.84 -0.75 4.18 4.32 2jt6A1 ILE 101 HB -0.15 0.01 0.22 -0.04 1.89 1.94 2jt6A1 ILE 101 HG12 0.01 -0.05 0.04 -0.04 1.49 1.44 2jt6A1 ILE 101 HG13 0.01 0.03 0.00 -0.04 1.21 1.21 2jt6A1 ILE 101 HG23 -0.00 -0.02 -0.06 -0.04 0.93 0.81 2jt6A1 ILE 101 HD13 0.00 -0.02 -0.09 -0.04 0.88 0.74 2jt6A1 ILE 101 H -0.34 0.00 0.20 -0.55 8.25 7.56 2jt6A1 VAL 102 HA 0.09 0.15 0.80 -0.75 4.13 4.42 2jt6A1 VAL 102 HB 0.10 -0.08 0.13 -0.04 2.12 2.22 2jt6A1 VAL 102 HG13 0.16 0.00 0.10 -0.04 0.97 1.19 2jt6A1 VAL 102 HG23 -0.04 0.06 -0.30 -0.04 0.95 0.62 2jt6A1 VAL 102 H -0.02 0.00 0.38 -0.55 8.24 8.05 2jt6A1 ASN 103 HA -0.03 0.10 0.88 -0.75 4.76 4.96 2jt6A1 ASN 103 HB2 -0.10 -0.04 -0.11 -0.04 2.88 2.59 2jt6A1 ASN 103 HB3 0.05 -0.03 -0.63 -0.04 2.79 2.14 2jt6A1 ASN 103 HD21 -0.66 0.01 -0.17 -0.04 7.03 6.17 2jt6A1 ASN 103 HD22 -0.71 -0.02 -0.18 -0.04 7.74 6.79 2jt6A1 ASN 103 H 0.01 0.00 0.11 -0.55 8.53 8.11 2jt6A1 TYR 104 HA -0.14 0.09 0.51 -0.75 4.56 4.26 2jt6A1 TYR 104 HB2 -0.11 -0.11 0.14 -0.04 3.06 2.94 2jt6A1 TYR 104 HB3 -0.10 0.14 -0.10 -0.04 2.98 2.88 2jt6A1 TYR 104 HD2 -0.16 0.03 -0.36 -0.04 7.15 6.62 2jt6A1 TYR 104 HE2 -0.40 0.02 -0.09 -0.04 6.85 6.34 2jt6A1 TYR 104 H -0.53 0.00 0.13 -0.55 8.29 7.34 2jt6A1 THR 105 HA 0.10 0.21 0.79 -0.75 4.39 4.73 2jt6A1 THR 105 HB -0.07 0.08 -0.02 -0.04 4.32 4.27 2jt6A1 THR 105 HG23 0.01 0.05 -0.03 -0.04 1.22 1.21 2jt6A1 THR 105 H 0.16 0.00 0.10 -0.55 8.28 8.00 2jt6A1 PRO 106 HA 0.05 0.12 0.53 -0.51 4.44 4.63 2jt6A1 PRO 106 HB2 0.08 0.05 0.06 -0.04 2.28 2.43 2jt6A1 PRO 106 HB3 0.12 -0.01 0.10 -0.04 2.02 2.19 2jt6A1 PRO 106 HG2 0.17 0.07 0.14 -0.04 2.03 2.37 2jt6A1 PRO 106 HG3 0.18 0.05 0.12 -0.04 2.03 2.33 2jt6A1 PRO 106 HD2 0.30 0.11 0.35 -0.04 3.68 4.41 2jt6A1 PRO 106 HD3 0.22 0.10 0.15 -0.04 3.65 4.08 2jt6A1 ASP 107 HA 0.06 0.17 0.70 -0.75 4.63 4.82 2jt6A1 ASP 107 HB2 0.13 0.04 0.13 -0.04 2.71 2.97 2jt6A1 ASP 107 HB3 0.14 -0.01 0.11 -0.04 2.70 2.91 2jt6A1 ASP 107 H 0.15 0.00 -0.09 -0.55 8.40 7.92 2jt6A1 LEU 108 HA 0.04 0.23 0.88 -0.75 4.35 4.75 2jt6A1 LEU 108 HB2 0.09 -0.03 0.09 -0.04 1.64 1.74 2jt6A1 LEU 108 HB3 0.04 -0.04 0.12 -0.04 1.64 1.72 2jt6A1 LEU 108 HG 0.10 0.08 -0.06 -0.04 1.64 1.73 2jt6A1 LEU 108 HD13 0.07 -0.04 0.04 -0.04 0.93 0.96 2jt6A1 LEU 108 HD23 0.04 0.05 -0.07 -0.04 0.89 0.87 2jt6A1 LEU 108 H 0.10 0.00 0.00 -0.55 8.37 7.93 2jt6A1 PRO 109 HA -0.00 0.17 0.44 -0.51 4.44 4.54 2jt6A1 PRO 109 HB2 -0.00 -0.22 0.11 -0.04 2.28 2.13 2jt6A1 PRO 109 HB3 -0.00 0.14 0.16 -0.04 2.02 2.28 2jt6A1 PRO 109 HG2 0.00 -0.11 0.04 -0.04 2.03 1.93 2jt6A1 PRO 109 HG3 0.00 0.13 0.08 -0.04 2.03 2.20 2jt6A1 PRO 109 HD2 0.02 0.07 0.23 -0.04 3.68 3.97 2jt6A1 PRO 109 HD3 0.01 0.23 0.18 -0.04 3.65 4.03 2jt6A1 LYS 110 HA -0.01 0.15 0.56 -0.75 4.32 4.27 2jt6A1 LYS 110 HB2 -0.01 0.03 0.17 -0.04 1.87 2.02 2jt6A1 LYS 110 HB3 0.00 0.01 0.09 -0.04 1.79 1.86 2jt6A1 LYS 110 HG2 -0.02 0.07 0.06 -0.04 1.46 1.53 2jt6A1 LYS 110 HG3 0.00 0.00 0.10 -0.04 1.46 1.52 2jt6A1 LYS 110 HD2 -0.02 -0.13 0.06 -0.04 1.69 1.55 2jt6A1 LYS 110 HD3 -0.06 0.07 0.02 -0.04 1.68 1.68 2jt6A1 LYS 110 HE2 -0.03 -0.05 0.03 -0.04 2.99 2.90 2jt6A1 LYS 110 HE3 0.00 -0.08 -0.17 -0.04 2.99 2.71 2jt6A1 LYS 110 H -0.01 0.00 0.20 -0.55 8.42 8.05 2jt6A1 ASP 111 HA -0.01 0.06 0.44 -0.75 4.63 4.38 2jt6A1 ASP 111 HB2 -0.01 0.07 0.07 -0.04 2.71 2.80 2jt6A1 ASP 111 HB3 -0.01 -0.03 0.07 -0.04 2.70 2.69 2jt6A1 ASP 111 H -0.01 0.00 -0.14 -0.55 8.40 7.70 2jt6A1 ALA 112 HA -0.01 0.07 0.30 -0.75 4.34 3.95 2jt6A1 ALA 112 HB3 0.02 0.06 -0.05 -0.04 1.41 1.40 2jt6A1 ALA 112 H -0.01 0.00 -0.53 -0.55 8.40 7.31 2jt6A1 VAL 113 HA -0.17 0.15 0.56 -0.75 4.13 3.92 2jt6A1 VAL 113 HB -0.19 0.01 -0.19 -0.04 2.12 1.71 2jt6A1 VAL 113 HG13 -0.02 -0.02 0.13 -0.04 0.97 1.03 2jt6A1 VAL 113 HG23 -0.20 0.01 -0.34 -0.04 0.95 0.38 2jt6A1 VAL 113 H -0.04 0.00 -0.31 -0.55 8.24 7.34 2jt6A1 ASP 114 HA -0.00 0.07 0.37 -0.75 4.63 4.32 2jt6A1 ASP 114 HB2 0.01 0.03 0.15 -0.04 2.71 2.86 2jt6A1 ASP 114 HB3 0.01 -0.04 0.12 -0.04 2.70 2.74 2jt6A1 ASP 114 H -0.02 0.00 0.15 -0.55 8.40 7.98 2jt6A1 SER 115 HA 0.03 0.03 0.38 -0.75 4.49 4.18 2jt6A1 SER 115 HB2 -0.02 0.18 0.01 -0.04 3.95 4.08 2jt6A1 SER 115 HB3 -0.00 -0.02 0.06 -0.04 3.93 3.93 2jt6A1 SER 115 H -0.00 0.00 -0.09 -0.55 8.46 7.83 2jt6A1 ALA 116 HA 0.22 0.01 0.41 -0.75 4.34 4.23 2jt6A1 ALA 116 HB3 0.02 0.08 0.03 -0.04 1.41 1.50 2jt6A1 ALA 116 H 0.00 0.00 -0.72 -0.55 8.40 7.13 2jt6A1 VAL 117 HA -0.02 0.03 0.34 -0.75 4.13 3.72 2jt6A1 VAL 117 HB 0.05 0.11 0.13 -0.04 2.12 2.37 2jt6A1 VAL 117 HG13 0.08 -0.01 -0.17 -0.04 0.97 0.83 2jt6A1 VAL 117 HG23 -0.08 0.05 -0.01 -0.04 0.95 0.88 2jt6A1 VAL 117 H -0.02 0.00 -0.11 -0.55 8.24 7.56 2jt6A1 GLU 118 HA -0.06 0.04 0.39 -0.75 4.29 3.91 2jt6A1 GLU 118 HB2 0.13 0.03 0.07 -0.04 2.09 2.28 2jt6A1 GLU 118 HB3 0.07 0.04 0.06 -0.04 1.99 2.12 2jt6A1 GLU 118 HG2 0.07 -0.02 -0.08 -0.04 2.34 2.27 2jt6A1 GLU 118 HG3 0.23 -0.01 -0.00 -0.04 2.34 2.52 2jt6A1 GLU 118 H 0.06 0.00 -0.16 -0.55 8.60 7.95 2jt6A1 LYS 119 HA 0.07 0.01 0.39 -0.75 4.32 4.03 2jt6A1 LYS 119 HB2 0.15 0.24 0.16 -0.04 1.87 2.37 2jt6A1 LYS 119 HB3 0.50 0.01 -0.01 -0.04 1.79 2.24 2jt6A1 LYS 119 HG2 0.07 -0.03 0.01 -0.04 1.46 1.47 2jt6A1 LYS 119 HG3 0.15 -0.03 -0.02 -0.04 1.46 1.52 2jt6A1 LYS 119 HD2 0.25 0.01 -0.03 -0.04 1.69 1.88 2jt6A1 LYS 119 HD3 0.10 -0.02 0.07 -0.04 1.68 1.78 2jt6A1 LYS 119 HE2 0.07 -0.02 -0.02 -0.04 2.99 2.98 2jt6A1 LYS 119 HE3 0.15 -0.01 -0.02 -0.04 2.99 3.08 2jt6A1 LYS 119 H 0.07 0.00 -0.04 -0.55 8.42 7.90 2jt6A1 ALA 120 HA -0.13 0.02 0.48 -0.75 4.34 3.95 2jt6A1 ALA 120 HB3 -0.04 0.02 -0.10 -0.04 1.41 1.25 2jt6A1 ALA 120 H 0.02 0.00 -0.24 -0.55 8.40 7.64 2jt6A1 LEU 121 HA -0.25 0.04 0.37 -0.75 4.35 3.76 2jt6A1 LEU 121 HB2 -0.58 0.12 0.11 -0.04 1.64 1.25 2jt6A1 LEU 121 HB3 -0.45 0.02 0.20 -0.04 1.64 1.37 2jt6A1 LEU 121 HG -2.04 -0.07 -0.09 -0.04 1.64 -0.60 2jt6A1 LEU 121 HD13 -0.48 -0.02 -0.28 -0.04 0.93 0.11 2jt6A1 LEU 121 HD23 -1.19 0.00 -0.04 -0.04 0.89 -0.38 2jt6A1 LEU 121 H -0.14 0.00 -0.15 -0.55 8.37 7.53 2jt6A1 LYS 122 HA 0.06 0.08 0.55 -0.75 4.32 4.25 2jt6A1 LYS 122 HB2 0.07 -0.03 0.10 -0.04 1.87 1.96 2jt6A1 LYS 122 HB3 0.03 -0.00 0.07 -0.04 1.79 1.85 2jt6A1 LYS 122 HG2 0.03 0.10 -0.04 -0.04 1.46 1.51 2jt6A1 LYS 122 HG3 0.03 0.04 -0.29 -0.04 1.46 1.20 2jt6A1 LYS 122 HD2 0.05 -0.05 -0.08 -0.04 1.69 1.57 2jt6A1 LYS 122 HD3 0.05 -0.01 -0.06 -0.04 1.68 1.62 2jt6A1 LYS 122 HE2 0.06 0.01 -0.07 -0.04 2.99 2.96 2jt6A1 LYS 122 HE3 0.05 -0.05 -0.05 -0.04 2.99 2.90 2jt6A1 LYS 122 H -0.09 0.00 -0.03 -0.55 8.42 7.75 2jt6A1 VAL 123 HA -0.09 0.01 0.48 -0.75 4.13 3.78 2jt6A1 VAL 123 HB -0.15 0.32 0.24 -0.04 2.12 2.49 2jt6A1 VAL 123 HG13 -0.89 0.06 -0.14 -0.04 0.97 -0.04 2jt6A1 VAL 123 HG23 -0.07 -0.04 0.02 -0.04 0.95 0.81 2jt6A1 VAL 123 H -0.10 0.00 -0.48 -0.55 8.24 7.11 2jt6A1 TRP 124 HA 0.02 0.06 0.64 -0.75 4.62 4.58 2jt6A1 TRP 124 HB2 -0.01 0.20 0.05 -0.04 3.23 3.43 2jt6A1 TRP 124 HB3 0.05 -0.01 0.04 -0.04 3.23 3.27 2jt6A1 TRP 124 HD1 -0.14 0.11 -0.03 -0.04 7.22 7.12 2jt6A1 TRP 124 HE1 -0.09 0.03 -0.11 -0.04 10.20 9.99 2jt6A1 TRP 124 HE3 -0.00 0.01 -0.02 -0.04 7.59 7.54 2jt6A1 TRP 124 HZ2 -0.09 0.01 -0.08 -0.04 7.44 7.25 2jt6A1 TRP 124 HZ3 -0.03 -0.06 -0.10 -0.04 7.13 6.90 2jt6A1 TRP 124 HH2 -0.05 -0.16 -0.09 -0.04 7.19 6.85 2jt6A1 TRP 124 H 0.00 0.00 -0.41 -0.55 7.97 7.02 2jt6A1 GLU 125 HA 0.21 0.23 0.72 -0.75 4.29 4.70 2jt6A1 GLU 125 HB2 0.31 0.02 0.13 -0.04 2.09 2.51 2jt6A1 GLU 125 HB3 0.15 -0.07 0.30 -0.04 1.99 2.33 2jt6A1 GLU 125 HG2 0.10 0.03 -0.35 -0.04 2.34 2.07 2jt6A1 GLU 125 HG3 0.12 0.05 0.07 -0.04 2.34 2.54 2jt6A1 GLU 125 H 0.18 0.00 -0.29 -0.55 8.60 7.94 2jt6A1 GLU 126 HA 0.05 0.05 0.44 -0.75 4.29 4.07 2jt6A1 GLU 126 HB2 -0.02 0.10 0.08 -0.04 2.09 2.20 2jt6A1 GLU 126 HB3 0.00 -0.07 0.09 -0.04 1.99 1.97 2jt6A1 GLU 126 HG2 0.03 -0.07 0.01 -0.04 2.34 2.26 2jt6A1 GLU 126 HG3 0.04 0.10 0.02 -0.04 2.34 2.46 2jt6A1 GLU 126 H 0.06 0.00 -0.16 -0.55 8.60 7.95 2jt6A1 VAL 127 HA 0.04 0.12 0.89 -0.75 4.13 4.43 2jt6A1 VAL 127 HB -0.02 0.08 -0.00 -0.04 2.12 2.13 2jt6A1 VAL 127 HG13 0.36 -0.02 -0.06 -0.04 0.97 1.21 2jt6A1 VAL 127 HG23 0.04 -0.04 0.00 -0.04 0.95 0.91 2jt6A1 VAL 127 H 0.10 0.00 -0.76 -0.55 8.24 7.03 2jt6A1 THR 128 HA 0.14 0.18 0.90 -0.75 4.39 4.86 2jt6A1 THR 128 HB 0.24 0.04 0.01 -0.04 4.32 4.57 2jt6A1 THR 128 HG23 0.15 -0.01 -0.09 -0.04 1.22 1.23 2jt6A1 THR 128 H 0.19 0.00 0.16 -0.55 8.28 8.08 2jt6A1 PRO 129 HA 0.08 0.09 0.36 -0.51 4.44 4.46 2jt6A1 PRO 129 HB2 0.21 -0.02 0.22 -0.04 2.28 2.65 2jt6A1 PRO 129 HB3 0.11 -0.03 0.11 -0.04 2.02 2.17 2jt6A1 PRO 129 HG2 0.48 0.06 0.02 -0.04 2.03 2.55 2jt6A1 PRO 129 HG3 0.12 -0.02 0.06 -0.04 2.03 2.15 2jt6A1 PRO 129 HD2 0.25 0.29 0.21 -0.04 3.68 4.39 2jt6A1 PRO 129 HD3 0.13 0.09 0.17 -0.04 3.65 4.00 2jt6A1 LEU 130 HA -0.58 0.15 0.70 -0.75 4.35 3.87 2jt6A1 LEU 130 HB2 0.08 0.03 -0.00 -0.04 1.64 1.71 2jt6A1 LEU 130 HB3 -0.72 -0.02 -0.06 -0.04 1.64 0.81 2jt6A1 LEU 130 HG -0.25 -0.02 -0.16 -0.04 1.64 1.17 2jt6A1 LEU 130 HD13 0.16 -0.00 -0.07 -0.04 0.93 0.98 2jt6A1 LEU 130 HD23 -0.53 0.01 0.02 -0.04 0.89 0.34 2jt6A1 LEU 130 H 0.02 0.00 0.02 -0.55 8.37 7.86 2jt6A1 THR 131 HA -0.17 0.15 1.01 -0.75 4.39 4.62 2jt6A1 THR 131 HB -0.11 -0.10 0.02 -0.04 4.32 4.10 2jt6A1 THR 131 HG23 -0.03 -0.00 0.00 -0.04 1.22 1.15 2jt6A1 THR 131 H -0.57 0.00 0.31 -0.55 8.28 7.48 2jt6A1 PHE 132 HA 0.11 0.43 1.08 -0.75 4.62 5.49 2jt6A1 PHE 132 HB2 0.13 -0.07 -0.06 -0.04 3.15 3.11 2jt6A1 PHE 132 HB3 0.25 -0.05 0.07 -0.04 3.06 3.29 2jt6A1 PHE 132 HD2 0.04 0.02 -0.11 -0.04 7.28 7.19 2jt6A1 PHE 132 HE2 -0.01 0.02 -0.13 -0.04 7.38 7.22 2jt6A1 PHE 132 HZ -0.05 0.03 -0.09 -0.04 7.32 7.16 2jt6A1 PHE 132 H 0.10 0.00 0.20 -0.55 8.34 8.09 2jt6A1 SER 133 HA 0.13 0.12 0.77 -0.75 4.49 4.75 2jt6A1 SER 133 HB2 0.05 -0.08 -0.03 -0.04 3.95 3.86 2jt6A1 SER 133 HB3 0.04 0.02 0.04 -0.04 3.93 3.99 2jt6A1 SER 133 H 0.37 0.00 0.36 -0.55 8.46 8.65 2jt6A1 ARG 134 HA -0.84 0.36 1.05 -0.75 4.34 4.16 2jt6A1 ARG 134 HB2 -0.89 -0.01 0.05 -0.04 1.90 1.01 2jt6A1 ARG 134 HB3 -0.18 -0.04 0.19 -0.04 1.80 1.73 2jt6A1 ARG 134 HG2 -0.26 0.13 -0.22 -0.04 1.67 1.27 2jt6A1 ARG 134 HG3 -0.34 -0.03 0.00 -0.04 1.67 1.26 2jt6A1 ARG 134 HD2 -0.05 -0.02 0.01 -0.04 3.22 3.13 2jt6A1 ARG 134 HD3 -0.04 -0.01 -0.06 -0.04 3.22 3.07 2jt6A1 ARG 134 H -0.08 0.00 0.16 -0.55 8.46 7.99 2jt6A1 LEU 135 HA -0.03 0.20 0.85 -0.75 4.35 4.62 2jt6A1 LEU 135 HB2 0.01 -0.33 0.18 -0.04 1.64 1.45 2jt6A1 LEU 135 HB3 -0.02 0.10 -0.08 -0.04 1.64 1.60 2jt6A1 LEU 135 HG -0.07 0.08 -0.14 -0.04 1.64 1.47 2jt6A1 LEU 135 HD13 -0.03 -0.02 -0.29 -0.04 0.93 0.55 2jt6A1 LEU 135 HD23 0.01 0.01 -0.10 -0.04 0.89 0.76 2jt6A1 LEU 135 H -0.25 0.00 0.30 -0.55 8.37 7.88 2jt6A1 TYR 136 HA -0.01 0.20 0.78 -0.75 4.56 4.77 2jt6A1 TYR 136 HB2 -0.02 -0.06 -0.16 -0.04 3.06 2.78 2jt6A1 TYR 136 HB3 -0.00 0.05 -0.08 -0.04 2.98 2.90 2jt6A1 TYR 136 HD2 -0.00 -0.02 -0.01 -0.04 7.15 7.08 2jt6A1 TYR 136 HE2 0.02 -0.05 0.05 -0.04 6.85 6.82 2jt6A1 TYR 136 H 0.09 0.00 0.18 -0.55 8.29 8.01 2jt6A1 GLU 137 HA 0.06 0.04 0.32 -0.75 4.29 3.96 2jt6A1 GLU 137 HB2 0.03 -0.16 0.07 -0.04 2.09 1.98 2jt6A1 GLU 137 HB3 0.03 0.07 0.04 -0.04 1.99 2.10 2jt6A1 GLU 137 HG2 0.02 -0.06 -0.03 -0.04 2.34 2.23 2jt6A1 GLU 137 HG3 0.02 0.10 -0.00 -0.04 2.34 2.42 2jt6A1 GLU 137 H 0.08 0.00 0.10 -0.55 8.60 8.23 2jt6A1 GLY 138 HA2 0.07 0.20 0.67 -0.51 4.01 4.43 2jt6A1 GLY 138 HA3 0.04 -0.00 0.28 -0.51 4.01 3.81 2jt6A1 GLY 138 H 0.04 0.00 -0.13 -0.55 8.43 7.79 2jt6A1 GLU 139 HA 0.01 0.08 0.47 -0.75 4.29 4.10 2jt6A1 GLU 139 HB2 0.02 0.01 -0.24 -0.04 2.09 1.83 2jt6A1 GLU 139 HB3 0.01 -0.02 0.05 -0.04 1.99 1.99 2jt6A1 GLU 139 HG2 0.01 -0.01 0.03 -0.04 2.34 2.33 2jt6A1 GLU 139 HG3 0.02 -0.06 -0.02 -0.04 2.34 2.24 2jt6A1 GLU 139 H 0.02 0.00 -0.03 -0.55 8.60 8.05 2jt6A1 ALA 140 HA 0.02 0.10 0.63 -0.75 4.34 4.34 2jt6A1 ALA 140 HB3 0.01 -0.04 -0.31 -0.04 1.41 1.03 2jt6A1 ALA 140 H -0.00 0.00 -0.13 -0.55 8.40 7.73 2jt6A1 ASP 141 HA 0.05 0.07 0.40 -0.75 4.63 4.39 2jt6A1 ASP 141 HB2 0.10 -0.30 0.39 -0.04 2.71 2.86 2jt6A1 ASP 141 HB3 0.09 0.10 0.07 -0.04 2.70 2.92 2jt6A1 ASP 141 H 0.06 0.00 0.15 -0.55 8.40 8.07 2jt6A1 ILE 142 HA 0.04 0.49 0.90 -0.75 4.18 4.85 2jt6A1 ILE 142 HB 0.11 -0.15 0.11 -0.04 1.89 1.92 2jt6A1 ILE 142 HG12 0.01 0.07 -0.02 -0.04 1.49 1.51 2jt6A1 ILE 142 HG13 0.08 -0.08 -0.15 -0.04 1.21 1.01 2jt6A1 ILE 142 HG23 0.00 0.01 -0.12 -0.04 0.93 0.79 2jt6A1 ILE 142 HD13 -0.04 -0.02 -0.12 -0.04 0.88 0.66 2jt6A1 ILE 142 H 0.10 0.00 0.19 -0.55 8.25 7.99 2jt6A1 MET 143 HA 0.01 0.05 1.09 -0.75 4.52 4.91 2jt6A1 MET 143 HB2 0.00 0.00 -0.04 -0.04 2.15 2.08 2jt6A1 MET 143 HB3 -0.01 0.04 0.15 -0.04 2.03 2.18 2jt6A1 MET 143 HG2 -0.00 -0.04 -0.09 -0.04 2.63 2.45 2jt6A1 MET 143 HG3 -0.00 0.02 -0.29 -0.04 2.56 2.25 2jt6A1 MET 143 HE3 0.03 0.01 -0.00 -0.04 2.10 2.10 2jt6A1 MET 143 H 0.01 0.00 0.20 -0.55 8.47 8.13 2jt6A1 ILE 144 HA 0.03 0.14 0.89 -0.75 4.18 4.48 2jt6A1 ILE 144 HB 0.04 -0.07 0.22 -0.04 1.89 2.03 2jt6A1 ILE 144 HG12 0.06 0.04 -0.15 -0.04 1.49 1.39 2jt6A1 ILE 144 HG13 0.07 -0.05 -0.08 -0.04 1.21 1.11 2jt6A1 ILE 144 HG23 0.18 -0.02 -0.18 -0.04 0.93 0.87 2jt6A1 ILE 144 HD13 0.06 0.02 -0.18 -0.04 0.88 0.73 2jt6A1 ILE 144 H 0.02 0.00 0.26 -0.55 8.25 7.97 2jt6A1 SER 145 HA 0.11 0.10 0.59 -0.75 4.49 4.53 2jt6A1 SER 145 HB2 0.26 0.03 0.01 -0.04 3.95 4.21 2jt6A1 SER 145 HB3 0.08 0.02 0.12 -0.04 3.93 4.11 2jt6A1 SER 145 H 0.03 0.00 0.32 -0.55 8.46 8.26 2jt6A1 PHE 146 HA -0.04 0.07 0.91 -0.75 4.62 4.81 2jt6A1 PHE 146 HB2 -0.33 -0.01 0.16 -0.04 3.15 2.94 2jt6A1 PHE 146 HB3 -0.46 -0.17 0.27 -0.04 3.06 2.66 2jt6A1 PHE 146 HD2 -0.16 0.15 0.10 -0.04 7.28 7.32 2jt6A1 PHE 146 HE2 0.02 0.00 0.02 -0.04 7.38 7.38 2jt6A1 PHE 146 HZ 0.06 0.01 0.01 -0.04 7.32 7.36 2jt6A1 PHE 146 H 0.24 0.00 0.28 -0.55 8.34 8.31 2jt6A1 ALA 147 HA -0.53 0.13 0.87 -0.75 4.34 4.06 2jt6A1 ALA 147 HB3 -0.81 0.03 -0.08 -0.04 1.41 0.51 2jt6A1 ALA 147 H 0.04 0.00 0.33 -0.55 8.40 8.23 2jt6A1 VAL 148 HA 0.11 0.03 0.70 -0.75 4.13 4.22 2jt6A1 VAL 148 HB 0.25 0.07 0.11 -0.04 2.12 2.50 2jt6A1 VAL 148 HG13 0.05 -0.07 -0.04 -0.04 0.97 0.86 2jt6A1 VAL 148 HG23 0.07 -0.08 0.13 -0.04 0.95 1.02 2jt6A1 VAL 148 H -0.13 0.00 0.06 -0.55 8.24 7.62 2jt6A1 ARG 149 HA 0.23 0.02 0.46 -0.75 4.34 4.29 2jt6A1 ARG 149 HB2 0.03 0.08 0.11 -0.04 1.90 2.08 2jt6A1 ARG 149 HB3 -0.49 0.03 0.19 -0.04 1.80 1.50 2jt6A1 ARG 149 HG2 -0.19 0.01 0.12 -0.04 1.67 1.56 2jt6A1 ARG 149 HG3 -0.04 -0.09 0.08 -0.04 1.67 1.58 2jt6A1 ARG 149 HD2 -0.19 0.04 0.02 -0.04 3.22 3.05 2jt6A1 ARG 149 HD3 -0.09 0.02 0.01 -0.04 3.22 3.13 2jt6A1 ARG 149 H -0.01 0.00 0.18 -0.55 8.46 8.08 2jt6A1 GLU 150 HA 0.05 0.14 0.48 -0.75 4.29 4.20 2jt6A1 GLU 150 HB2 -0.01 0.02 0.07 -0.04 2.09 2.13 2jt6A1 GLU 150 HB3 0.02 0.05 0.14 -0.04 1.99 2.16 2jt6A1 GLU 150 HG2 0.02 -0.13 -0.01 -0.04 2.34 2.18 2jt6A1 GLU 150 HG3 0.02 0.05 0.02 -0.04 2.34 2.39 2jt6A1 GLU 150 H 0.03 0.00 -0.52 -0.55 8.60 7.56 2jt6A1 HIS 151 HA -0.13 0.03 0.40 -0.75 4.63 4.17 2jt6A1 HIS 151 HB2 -0.11 0.19 -0.02 -0.04 3.26 3.28 2jt6A1 HIS 151 HB3 -0.19 0.19 0.21 -0.04 3.20 3.36 2jt6A1 HIS 151 HD2 -0.73 0.06 -0.09 -0.04 6.97 6.17 2jt6A1 HIS 151 HE1 0.36 0.05 -0.13 -0.04 7.75 7.99 2jt6A1 HIS 151 H 0.12 0.00 -0.87 -0.55 8.41 7.12 2jt6A1 GLY 152 HA2 -0.05 0.15 0.46 -0.51 4.01 4.06 2jt6A1 GLY 152 HA3 -0.01 0.04 0.25 -0.51 4.01 3.78 2jt6A1 GLY 152 H 0.03 0.00 0.10 -0.55 8.43 8.01 2jt6A1 ASP 153 HA 0.03 0.23 0.80 -0.75 4.63 4.93 2jt6A1 ASP 153 HB2 0.21 0.04 0.06 -0.04 2.71 2.98 2jt6A1 ASP 153 HB3 0.12 -0.01 -0.04 -0.04 2.70 2.73 2jt6A1 ASP 153 H -0.10 0.00 -0.43 -0.55 8.40 7.32 2jt6A1 PHE 154 HA -0.08 0.12 0.49 -0.75 4.62 4.40 2jt6A1 PHE 154 HB2 -0.35 0.03 -0.44 -0.04 3.15 2.35 2jt6A1 PHE 154 HB3 -0.45 -0.02 -0.08 -0.04 3.06 2.46 2jt6A1 PHE 154 HD2 0.11 0.04 -0.15 -0.04 7.28 7.24 2jt6A1 PHE 154 HE2 0.05 -0.01 -0.03 -0.04 7.38 7.35 2jt6A1 PHE 154 HZ 0.01 -0.01 -0.01 -0.04 7.32 7.28 2jt6A1 PHE 154 H -0.22 0.00 -0.23 -0.55 8.34 7.33 2jt6A1 TYR 155 HA -0.05 0.13 0.60 -0.75 4.56 4.48 2jt6A1 TYR 155 HB2 0.01 0.05 0.02 -0.04 3.06 3.10 2jt6A1 TYR 155 HB3 0.09 0.07 -0.20 -0.04 2.98 2.90 2jt6A1 TYR 155 HD2 0.03 0.10 -0.24 -0.04 7.15 7.00 2jt6A1 TYR 155 HE2 -0.08 0.00 -0.20 -0.04 6.85 6.53 2jt6A1 TYR 155 H -0.63 0.00 0.07 -0.55 8.29 7.18 2jt6A1 PRO 156 HA 0.05 0.07 0.46 -0.51 4.44 4.52 2jt6A1 PRO 156 HB2 0.10 0.07 0.05 -0.04 2.28 2.45 2jt6A1 PRO 156 HB3 0.06 0.00 0.08 -0.04 2.02 2.12 2jt6A1 PRO 156 HG2 0.03 0.05 -0.01 -0.04 2.03 2.06 2jt6A1 PRO 156 HG3 0.03 0.02 0.03 -0.04 2.03 2.06 2jt6A1 PRO 156 HD2 0.08 0.09 0.18 -0.04 3.68 3.99 2jt6A1 PRO 156 HD3 0.01 0.12 0.07 -0.04 3.65 3.81 2jt6A1 PHE 157 HA 0.14 0.06 0.40 -0.75 4.62 4.46 2jt6A1 PHE 157 HB2 0.09 -0.05 0.14 -0.04 3.15 3.29 2jt6A1 PHE 157 HB3 0.07 -0.10 0.30 -0.04 3.06 3.29 2jt6A1 PHE 157 HD2 0.06 -0.00 0.08 -0.04 7.28 7.37 2jt6A1 PHE 157 HE2 0.03 0.02 -0.03 -0.04 7.38 7.37 2jt6A1 PHE 157 HZ 0.03 0.02 -0.05 -0.04 7.32 7.28 2jt6A1 PHE 157 H 0.32 0.00 0.25 -0.55 8.34 8.35 2jt6A1 ASP 158 HA -0.36 0.19 0.84 -0.75 4.63 4.54 2jt6A1 ASP 158 HB2 -0.08 -0.08 0.11 -0.04 2.71 2.63 2jt6A1 ASP 158 HB3 0.00 0.10 -0.00 -0.04 2.70 2.76 2jt6A1 ASP 158 H 0.10 0.00 0.24 -0.55 8.40 8.20 2jt6A1 GLY 159 HA2 0.25 0.24 0.45 -0.51 4.01 4.44 2jt6A1 GLY 159 HA3 0.09 0.12 0.62 -0.51 4.01 4.32 2jt6A1 GLY 159 H 0.18 0.00 0.13 -0.55 8.43 8.20 2jt6A1 PRO 160 HA -0.06 0.03 0.39 -0.51 4.44 4.30 2jt6A1 PRO 160 HB2 -0.01 0.03 0.21 -0.04 2.28 2.46 2jt6A1 PRO 160 HB3 -0.02 -0.06 0.15 -0.04 2.02 2.05 2jt6A1 PRO 160 HG2 -0.00 0.06 0.01 -0.04 2.03 2.06 2jt6A1 PRO 160 HG3 0.01 0.00 0.09 -0.04 2.03 2.09 2jt6A1 PRO 160 HD2 0.02 0.21 0.25 -0.04 3.68 4.12 2jt6A1 PRO 160 HD3 0.05 0.06 0.21 -0.04 3.65 3.93 2jt6A1 GLY 161 HA2 -0.02 0.06 0.58 -0.51 4.01 4.12 2jt6A1 GLY 161 HA3 -0.04 0.02 0.18 -0.51 4.01 3.66 2jt6A1 GLY 161 H -0.02 0.00 -1.09 -0.55 8.43 6.76 2jt6A1 ASN 162 HA -0.02 0.04 0.24 -0.75 4.76 4.27 2jt6A1 ASN 162 HB2 0.02 -0.00 0.11 -0.04 2.88 2.96 2jt6A1 ASN 162 HB3 -0.02 -0.02 0.15 -0.04 2.79 2.87 2jt6A1 ASN 162 HD21 -0.05 -0.06 -0.01 -0.04 7.03 6.87 2jt6A1 ASN 162 HD22 -0.07 0.04 -0.09 -0.04 7.74 7.58 2jt6A1 ASN 162 H -0.02 0.00 0.11 -0.55 8.53 8.07 2jt6A1 VAL 163 HA -0.18 0.02 0.51 -0.75 4.13 3.72 2jt6A1 VAL 163 HB -0.17 0.01 0.03 -0.04 2.12 1.95 2jt6A1 VAL 163 HG13 -0.81 0.01 -0.08 -0.04 0.97 0.04 2jt6A1 VAL 163 HG23 -0.15 -0.01 -0.02 -0.04 0.95 0.73 2jt6A1 VAL 163 H -0.09 0.00 -0.41 -0.55 8.24 7.19 2jt6A1 LEU 164 HA 0.01 0.20 0.84 -0.75 4.35 4.64 2jt6A1 LEU 164 HB2 -0.05 -0.00 0.05 -0.04 1.64 1.60 2jt6A1 LEU 164 HB3 0.03 -0.11 -0.00 -0.04 1.64 1.52 2jt6A1 LEU 164 HG -0.29 0.39 0.04 -0.04 1.64 1.75 2jt6A1 LEU 164 HD13 -0.79 -0.05 -0.03 -0.04 0.93 0.01 2jt6A1 LEU 164 HD23 -0.23 0.02 -0.26 -0.04 0.89 0.38 2jt6A1 LEU 164 H -0.11 0.00 0.27 -0.55 8.37 7.98 2jt6A1 ALA 165 HA 0.24 0.09 0.48 -0.75 4.34 4.39 2jt6A1 ALA 165 HB3 -0.20 0.06 -0.01 -0.04 1.41 1.22 2jt6A1 ALA 165 H 0.01 0.00 0.19 -0.55 8.40 8.05 2jt6A1 HIS 166 HA -0.23 0.16 0.75 -0.75 4.63 4.56 2jt6A1 HIS 166 HB2 -0.52 0.06 0.08 -0.04 3.26 2.84 2jt6A1 HIS 166 HB3 -0.14 -0.03 -0.25 -0.04 3.20 2.74 2jt6A1 HIS 166 HD2 0.32 -0.03 -0.04 -0.04 6.97 7.17 2jt6A1 HIS 166 HE1 0.34 0.04 -0.17 -0.04 7.75 7.92 2jt6A1 HIS 166 H 0.02 0.00 0.29 -0.55 8.41 8.18 2jt6A1 ALA 167 HA -0.59 0.24 1.07 -0.75 4.34 4.31 2jt6A1 ALA 167 HB3 -0.20 -0.00 -0.06 -0.04 1.41 1.10 2jt6A1 ALA 167 H -0.42 0.00 0.21 -0.55 8.40 7.64 2jt6A1 TYR 168 HA -0.08 0.13 0.90 -0.75 4.56 4.76 2jt6A1 TYR 168 HB2 -0.07 0.13 0.20 -0.04 3.06 3.28 2jt6A1 TYR 168 HB3 -0.02 -0.09 0.06 -0.04 2.98 2.89 2jt6A1 TYR 168 HD2 -0.05 0.04 -0.00 -0.04 7.15 7.10 2jt6A1 TYR 168 HE2 0.15 -0.02 -0.08 -0.04 6.85 6.85 2jt6A1 TYR 168 H -0.17 0.00 0.34 -0.55 8.29 7.90 2jt6A1 ALA 169 HA -0.01 -0.07 1.04 -0.75 4.34 4.55 2jt6A1 ALA 169 HB3 -0.13 0.05 -0.10 -0.04 1.41 1.20 2jt6A1 ALA 169 H 0.09 0.00 0.06 -0.55 8.40 8.00 2jt6A1 PRO 170 HA -0.14 0.15 0.48 -0.51 4.44 4.42 2jt6A1 PRO 170 HB2 -0.06 -0.00 0.21 -0.04 2.28 2.38 2jt6A1 PRO 170 HB3 -0.12 0.10 0.10 -0.04 2.02 2.05 2jt6A1 PRO 170 HG2 0.06 -0.01 0.11 -0.04 2.03 2.14 2jt6A1 PRO 170 HG3 0.06 0.07 0.07 -0.04 2.03 2.18 2jt6A1 PRO 170 HD2 0.04 -0.10 0.14 -0.04 3.68 3.72 2jt6A1 PRO 170 HD3 -0.10 0.22 0.13 -0.04 3.65 3.85 2jt6A1 GLY 171 HA2 0.14 0.21 0.75 -0.51 4.01 4.61 2jt6A1 GLY 171 HA3 0.08 -0.11 0.10 -0.51 4.01 3.58 2jt6A1 GLY 171 H 0.11 0.00 0.04 -0.55 8.43 8.03 2jt6A1 PRO 172 HA 0.10 0.16 0.52 -0.51 4.44 4.71 2jt6A1 PRO 172 HB2 -0.04 0.04 0.02 -0.04 2.28 2.25 2jt6A1 PRO 172 HB3 0.02 0.05 0.10 -0.04 2.02 2.14 2jt6A1 PRO 172 HG2 0.03 -0.01 0.06 -0.04 2.03 2.08 2jt6A1 PRO 172 HG3 0.08 0.06 0.07 -0.04 2.03 2.20 2jt6A1 PRO 172 HD2 0.08 0.02 0.22 -0.04 3.68 3.96 2jt6A1 PRO 172 HD3 0.19 0.20 0.17 -0.04 3.65 4.18 2jt6A1 GLY 173 HA2 0.00 0.29 0.93 -0.51 4.01 4.72 2jt6A1 GLY 173 HA3 -0.00 -0.01 0.28 -0.51 4.01 3.76 2jt6A1 GLY 173 H 0.05 0.00 -0.13 -0.55 8.43 7.80 2jt6A1 ILE 174 HA 0.01 0.16 0.30 -0.75 4.18 3.89 2jt6A1 ILE 174 HB -0.10 0.01 0.13 -0.04 1.89 1.89 2jt6A1 ILE 174 HG12 -0.07 -0.14 0.02 -0.04 1.49 1.26 2jt6A1 ILE 174 HG13 -0.03 0.01 -0.26 -0.04 1.21 0.89 2jt6A1 ILE 174 HG23 -0.21 0.00 -0.01 -0.04 0.93 0.67 2jt6A1 ILE 174 HD13 -0.40 0.02 -0.03 -0.04 0.88 0.42 2jt6A1 ILE 174 H -0.01 0.00 0.01 -0.55 8.25 7.69 2jt6A1 ASN 175 HA 0.08 0.10 0.43 -0.75 4.76 4.62 2jt6A1 ASN 175 HB2 0.23 0.28 0.09 -0.04 2.88 3.45 2jt6A1 ASN 175 HB3 0.11 0.03 0.04 -0.04 2.79 2.92 2jt6A1 ASN 175 HD21 0.12 -0.02 0.01 -0.04 7.03 7.10 2jt6A1 ASN 175 HD22 0.13 -0.07 -0.04 -0.04 7.74 7.73 2jt6A1 ASN 175 H 0.07 0.00 -1.25 -0.55 8.53 6.80 2jt6A1 GLY 176 HA2 -0.02 0.03 0.49 -0.51 4.01 4.01 2jt6A1 GLY 176 HA3 0.01 -0.04 0.30 -0.51 4.01 3.77 2jt6A1 GLY 176 H 0.03 0.00 0.29 -0.55 8.43 8.21 2jt6A1 ASP 177 HA -0.05 0.21 1.16 -0.75 4.63 5.20 2jt6A1 ASP 177 HB2 0.06 -0.09 0.05 -0.04 2.71 2.69 2jt6A1 ASP 177 HB3 -0.06 0.00 0.08 -0.04 2.70 2.68 2jt6A1 ASP 177 H 0.03 0.00 -0.01 -0.55 8.40 7.88 2jt6A1 ALA 178 HA -0.46 0.24 1.15 -0.75 4.34 4.51 2jt6A1 ALA 178 HB3 -0.21 -0.02 -0.06 -0.04 1.41 1.08 2jt6A1 ALA 178 H -0.16 0.00 0.38 -0.55 8.40 8.08 2jt6A1 HIS 179 HA -0.05 0.43 0.93 -0.75 4.63 5.19 2jt6A1 HIS 179 HB2 -0.02 -0.02 0.03 -0.04 3.26 3.22 2jt6A1 HIS 179 HB3 -0.21 -0.04 -0.12 -0.04 3.20 2.78 2jt6A1 HIS 179 HD2 0.45 -0.02 -0.15 -0.04 6.97 7.20 2jt6A1 HIS 179 HE1 -0.04 -0.01 -0.07 -0.04 7.75 7.58 2jt6A1 HIS 179 H -0.35 0.00 0.37 -0.55 8.41 7.88 2jt6A1 PHE 180 HA 0.18 0.26 1.04 -0.75 4.62 5.34 2jt6A1 PHE 180 HB2 -0.22 -0.07 0.10 -0.04 3.15 2.91 2jt6A1 PHE 180 HB3 -0.52 0.04 -0.06 -0.04 3.06 2.48 2jt6A1 PHE 180 HD2 -0.58 0.07 -0.14 -0.04 7.28 6.58 2jt6A1 PHE 180 HE2 -0.12 -0.03 -0.19 -0.04 7.38 7.01 2jt6A1 PHE 180 HZ -0.08 -0.02 -0.12 -0.04 7.32 7.06 2jt6A1 PHE 180 H 0.24 0.00 0.31 -0.55 8.34 8.33 2jt6A1 ASP 181 HA 0.28 0.21 0.57 -0.75 4.63 4.94 2jt6A1 ASP 181 HB2 0.38 0.07 0.21 -0.04 2.71 3.33 2jt6A1 ASP 181 HB3 0.28 -0.10 0.01 -0.04 2.70 2.85 2jt6A1 ASP 181 H 0.73 0.00 0.20 -0.55 8.40 8.79 2jt6A1 ASP 182 HA 0.47 0.06 0.35 -0.75 4.63 4.75 2jt6A1 ASP 182 HB2 0.26 -0.01 -0.06 -0.04 2.71 2.86 2jt6A1 ASP 182 HB3 0.20 -0.09 0.03 -0.04 2.70 2.79 2jt6A1 ASP 182 H 0.26 0.00 0.27 -0.55 8.40 8.38 2jt6A1 ASP 183 HA 0.10 0.09 0.50 -0.75 4.63 4.57 2jt6A1 ASP 183 HB2 0.28 -0.03 0.20 -0.04 2.71 3.12 2jt6A1 ASP 183 HB3 0.04 0.05 0.18 -0.04 2.70 2.92 2jt6A1 ASP 183 H 0.21 0.00 -0.19 -0.55 8.40 7.88 2jt6A1 GLU 184 HA -0.07 0.05 0.50 -0.75 4.29 4.02 2jt6A1 GLU 184 HB2 -0.15 0.08 -0.46 -0.04 2.09 1.52 2jt6A1 GLU 184 HB3 -0.96 -0.03 -0.15 -0.04 1.99 0.81 2jt6A1 GLU 184 HG2 -0.44 -0.14 -0.05 -0.04 2.34 1.67 2jt6A1 GLU 184 HG3 -0.16 -0.07 -0.09 -0.04 2.34 1.99 2jt6A1 GLU 184 H 0.11 0.00 0.05 -0.55 8.60 8.21 2jt6A1 GLN 185 HA -0.02 0.13 0.60 -0.75 4.36 4.32 2jt6A1 GLN 185 HB2 -0.05 0.05 0.12 -0.04 2.15 2.23 2jt6A1 GLN 185 HB3 -0.06 -0.13 0.23 -0.04 2.02 2.02 2jt6A1 GLN 185 HG2 0.01 0.04 -0.02 -0.04 2.40 2.39 2jt6A1 GLN 185 HG3 0.00 0.08 -0.01 -0.04 2.39 2.42 2jt6A1 GLN 185 HE21 0.06 0.04 -0.14 -0.04 6.97 6.89 2jt6A1 GLN 185 HE22 0.07 -0.02 -0.37 -0.04 7.69 7.33 2jt6A1 GLN 185 H -0.20 0.00 0.05 -0.55 8.47 7.78 2jt6A1 TRP 186 HA 0.08 0.30 0.61 -0.75 4.62 4.85 2jt6A1 TRP 186 HB2 0.04 -0.09 0.22 -0.04 3.23 3.36 2jt6A1 TRP 186 HB3 0.03 -0.03 0.03 -0.04 3.23 3.22 2jt6A1 TRP 186 HD1 0.07 -0.02 0.16 -0.04 7.22 7.39 2jt6A1 TRP 186 HE1 0.12 0.23 -0.21 -0.04 10.20 10.30 2jt6A1 TRP 186 HE3 0.11 0.01 -0.02 -0.04 7.59 7.65 2jt6A1 TRP 186 HZ2 0.24 -0.14 0.02 -0.04 7.44 7.52 2jt6A1 TRP 186 HZ3 0.22 -0.06 -0.21 -0.04 7.13 7.04 2jt6A1 TRP 186 HH2 0.23 0.15 -0.03 -0.04 7.19 7.50 2jt6A1 TRP 186 H 0.15 0.00 0.13 -0.55 7.97 7.70 2jt6A1 THR 187 HA 0.13 0.28 0.86 -0.75 4.39 4.90 2jt6A1 THR 187 HB 0.08 -0.36 -0.13 -0.04 4.32 3.87 2jt6A1 THR 187 HG23 0.05 0.06 -0.10 -0.04 1.22 1.19 2jt6A1 THR 187 H 0.21 0.00 0.04 -0.55 8.28 7.98 2jt6A1 LYS 188 HA 0.11 0.08 0.88 -0.75 4.32 4.64 2jt6A1 LYS 188 HB2 0.03 0.01 -0.06 -0.04 1.87 1.81 2jt6A1 LYS 188 HB3 -0.01 0.06 0.02 -0.04 1.79 1.82 2jt6A1 LYS 188 HG2 -0.15 0.06 0.05 -0.04 1.46 1.38 2jt6A1 LYS 188 HG3 -0.07 -0.05 0.14 -0.04 1.46 1.44 2jt6A1 LYS 188 HD2 -0.17 0.06 -0.03 -0.04 1.69 1.51 2jt6A1 LYS 188 HD3 -0.02 0.01 -0.01 -0.04 1.68 1.63 2jt6A1 LYS 188 HE2 -0.03 -0.05 -0.08 -0.04 2.99 2.78 2jt6A1 LYS 188 HE3 -0.10 0.04 -0.06 -0.04 2.99 2.83 2jt6A1 LYS 188 H 0.06 0.00 0.15 -0.55 8.42 8.08 2jt6A1 ASP 189 HA 0.01 0.33 0.82 -0.75 4.63 5.03 2jt6A1 ASP 189 HB2 -0.00 0.07 -0.06 -0.04 2.71 2.67 2jt6A1 ASP 189 HB3 0.02 -0.07 0.10 -0.04 2.70 2.70 2jt6A1 ASP 189 H 0.05 0.00 0.01 -0.55 8.40 7.91 2jt6A1 THR 190 HA 0.06 -0.05 0.15 -0.75 4.39 3.80 2jt6A1 THR 190 HB -0.02 0.08 0.01 -0.04 4.32 4.35 2jt6A1 THR 190 HG23 0.02 -0.01 -0.27 -0.04 1.22 0.92 2jt6A1 THR 190 H 0.07 0.00 -0.30 -0.55 8.28 7.50 2jt6A1 THR 191 HA 0.00 0.18 0.34 -0.75 4.39 4.15 2jt6A1 THR 191 HB 0.02 -0.02 -0.09 -0.04 4.32 4.19 2jt6A1 THR 191 HG23 0.01 0.03 0.06 -0.04 1.22 1.27 2jt6A1 THR 191 H 0.04 0.00 -0.80 -0.55 8.28 6.96 2jt6A1 GLY 192 HA2 0.01 0.13 0.29 -0.51 4.01 3.93 2jt6A1 GLY 192 HA3 0.00 0.07 0.42 -0.51 4.01 3.99 2jt6A1 GLY 192 H 0.04 0.00 -0.94 -0.55 8.43 6.98 2jt6A1 THR 193 HA 0.12 0.21 0.79 -0.75 4.39 4.75 2jt6A1 THR 193 HB -0.64 -0.09 -0.06 -0.04 4.32 3.49 2jt6A1 THR 193 HG23 -0.58 0.03 -0.13 -0.04 1.22 0.50 2jt6A1 THR 193 H -0.04 0.00 0.17 -0.55 8.28 7.86 2jt6A1 ASN 194 HA 0.22 0.24 0.39 -0.75 4.76 4.85 2jt6A1 ASN 194 HB2 0.16 -0.01 0.04 -0.04 2.88 3.03 2jt6A1 ASN 194 HB3 0.22 0.05 0.18 -0.04 2.79 3.19 2jt6A1 ASN 194 HD21 0.10 0.06 -0.08 -0.04 7.03 7.07 2jt6A1 ASN 194 HD22 0.13 0.21 -0.12 -0.04 7.74 7.93 2jt6A1 ASN 194 H 0.26 0.00 -0.04 -0.55 8.53 8.21 2jt6A1 LEU 195 HA 0.52 0.06 0.32 -0.75 4.35 4.49 2jt6A1 LEU 195 HB2 -0.31 0.02 0.03 -0.04 1.64 1.34 2jt6A1 LEU 195 HB3 0.51 0.02 0.09 -0.04 1.64 2.22 2jt6A1 LEU 195 HG 0.01 0.01 -0.40 -0.04 1.64 1.22 2jt6A1 LEU 195 HD13 -0.31 0.01 -0.27 -0.04 0.93 0.32 2jt6A1 LEU 195 HD23 0.13 0.04 -0.16 -0.04 0.89 0.86 2jt6A1 LEU 195 H 0.39 0.00 0.41 -0.55 8.37 8.63 2jt6A1 PHE 196 HA -0.01 0.11 0.46 -0.75 4.62 4.42 2jt6A1 PHE 196 HB2 -0.03 0.02 0.11 -0.04 3.15 3.21 2jt6A1 PHE 196 HB3 -0.04 -0.07 0.10 -0.04 3.06 3.01 2jt6A1 PHE 196 HD2 -0.14 -0.03 -0.01 -0.04 7.28 7.05 2jt6A1 PHE 196 HE2 -0.37 0.02 -0.07 -0.04 7.38 6.92 2jt6A1 PHE 196 HZ -0.11 0.06 -0.06 -0.04 7.32 7.17 2jt6A1 PHE 196 H 0.27 0.00 -0.13 -0.55 8.34 7.93 2jt6A1 LEU 197 HA -0.36 0.14 0.47 -0.75 4.35 3.84 2jt6A1 LEU 197 HB2 0.11 0.00 0.10 -0.04 1.64 1.81 2jt6A1 LEU 197 HB3 0.06 0.08 -0.03 -0.04 1.64 1.70 2jt6A1 LEU 197 HG 0.01 -0.10 -0.01 -0.04 1.64 1.50 2jt6A1 LEU 197 HD13 0.08 0.01 0.00 -0.04 0.93 0.99 2jt6A1 LEU 197 HD23 -0.36 0.03 -0.03 -0.04 0.89 0.50 2jt6A1 LEU 197 H 0.09 0.00 -0.22 -0.55 8.37 7.70 2jt6A1 VAL 198 HA 0.12 0.09 0.35 -0.75 4.13 3.93 2jt6A1 VAL 198 HB 0.46 -0.03 0.02 -0.04 2.12 2.53 2jt6A1 VAL 198 HG13 0.24 0.01 -0.25 -0.04 0.97 0.93 2jt6A1 VAL 198 HG23 0.15 0.05 -0.09 -0.04 0.95 1.02 2jt6A1 VAL 198 H 0.17 0.00 -0.06 -0.55 8.24 7.81 2jt6A1 ALA 199 HA 0.39 0.00 0.31 -0.75 4.34 4.29 2jt6A1 ALA 199 HB3 0.07 0.01 -0.03 -0.04 1.41 1.42 2jt6A1 ALA 199 H 0.19 0.00 -0.21 -0.55 8.40 7.83 2jt6A1 ALA 200 HA 0.00 -0.00 0.38 -0.75 4.34 3.97 2jt6A1 ALA 200 HB3 -0.21 0.04 0.10 -0.04 1.41 1.30 2jt6A1 ALA 200 H -0.08 0.00 -0.29 -0.55 8.40 7.48 2jt6A1 HIS 201 HA 0.08 0.06 0.39 -0.75 4.63 4.40 2jt6A1 HIS 201 HB2 0.06 0.07 0.12 -0.04 3.26 3.47 2jt6A1 HIS 201 HB3 0.06 0.05 0.15 -0.04 3.20 3.41 2jt6A1 HIS 201 HD2 0.18 -0.04 -0.29 -0.04 6.97 6.77 2jt6A1 HIS 201 HE1 0.05 0.06 -0.46 -0.04 7.75 7.36 2jt6A1 HIS 201 H 0.16 0.00 -0.34 -0.55 8.41 7.69 2jt6A1 GLU 202 HA 0.15 0.03 0.36 -0.75 4.29 4.09 2jt6A1 GLU 202 HB2 0.05 0.06 0.05 -0.04 2.09 2.20 2jt6A1 GLU 202 HB3 -0.09 -0.07 -0.11 -0.04 1.99 1.68 2jt6A1 GLU 202 HG2 -0.01 0.26 -0.13 -0.04 2.34 2.43 2jt6A1 GLU 202 HG3 -0.48 -0.06 -0.18 -0.04 2.34 1.57 2jt6A1 GLU 202 H 0.16 0.00 -0.15 -0.55 8.60 8.07 2jt6A1 ILE 203 HA -0.02 0.00 0.38 -0.75 4.18 3.80 2jt6A1 ILE 203 HB 0.20 0.10 -0.03 -0.04 1.89 2.12 2jt6A1 ILE 203 HG12 0.05 0.15 -0.06 -0.04 1.49 1.59 2jt6A1 ILE 203 HG13 -0.03 -0.08 -0.20 -0.04 1.21 0.86 2jt6A1 ILE 203 HG23 0.04 -0.00 -0.25 -0.04 0.93 0.68 2jt6A1 ILE 203 HD13 -0.07 -0.02 -0.10 -0.04 0.88 0.64 2jt6A1 ILE 203 H 0.09 0.00 -0.16 -0.55 8.25 7.64 2jt6A1 GLY 204 HA2 -0.65 0.01 0.34 -0.51 4.01 3.20 2jt6A1 GLY 204 HA3 -0.03 0.03 0.20 -0.51 4.01 3.70 2jt6A1 GLY 204 H 0.18 0.00 -0.32 -0.55 8.43 7.75 2jt6A1 HIS 205 HA -0.27 0.37 0.52 -0.75 4.63 4.50 2jt6A1 HIS 205 HB2 -0.15 0.08 0.18 -0.04 3.26 3.33 2jt6A1 HIS 205 HB3 -0.17 -0.07 -0.11 -0.04 3.20 2.80 2jt6A1 HIS 205 HD2 0.01 -0.10 -0.13 -0.04 6.97 6.70 2jt6A1 HIS 205 HE1 -0.37 -0.16 -0.20 -0.04 7.75 6.98 2jt6A1 HIS 205 H -0.15 0.00 -0.41 -0.55 8.41 7.31 2jt6A1 SER 206 HA -0.07 0.18 0.31 -0.75 4.49 4.15 2jt6A1 SER 206 HB2 -0.05 -0.05 0.02 -0.04 3.95 3.83 2jt6A1 SER 206 HB3 -0.06 -0.04 0.00 -0.04 3.93 3.80 2jt6A1 SER 206 H -0.04 0.00 -0.05 -0.55 8.46 7.83 2jt6A1 LEU 207 HA -0.11 -0.01 0.42 -0.75 4.35 3.89 2jt6A1 LEU 207 HB2 -0.45 0.15 0.09 -0.04 1.64 1.38 2jt6A1 LEU 207 HB3 -0.37 -0.04 -0.07 -0.04 1.64 1.13 2jt6A1 LEU 207 HG -0.17 -0.02 -0.02 -0.04 1.64 1.39 2jt6A1 LEU 207 HD13 -0.45 -0.02 -0.07 -0.04 0.93 0.35 2jt6A1 LEU 207 HD23 0.08 -0.01 0.01 -0.04 0.89 0.93 2jt6A1 LEU 207 H -0.20 0.00 -0.41 -0.55 8.37 7.22 2jt6A1 GLY 208 HA2 -0.27 -0.08 0.19 -0.51 4.01 3.34 2jt6A1 GLY 208 HA3 -0.23 0.15 0.90 -0.51 4.01 4.31 2jt6A1 GLY 208 H -0.25 0.00 -0.35 -0.55 8.43 7.29 2jt6A1 LEU 209 HA -0.44 0.14 0.93 -0.75 4.35 4.23 2jt6A1 LEU 209 HB2 -0.35 0.02 -0.25 -0.04 1.64 1.02 2jt6A1 LEU 209 HB3 -0.33 0.07 -0.18 -0.04 1.64 1.15 2jt6A1 LEU 209 HG -0.12 -0.03 -0.19 -0.04 1.64 1.27 2jt6A1 LEU 209 HD13 -0.11 0.00 -0.01 -0.04 0.93 0.78 2jt6A1 LEU 209 HD23 -0.16 -0.04 -0.14 -0.04 0.89 0.51 2jt6A1 LEU 209 H -0.33 0.00 0.33 -0.55 8.37 7.82 2jt6A1 PHE 210 HA 0.05 0.21 0.83 -0.75 4.62 4.96 2jt6A1 PHE 210 HB2 -0.03 0.01 0.23 -0.04 3.15 3.32 2jt6A1 PHE 210 HB3 -0.11 -0.01 0.17 -0.04 3.06 3.07 2jt6A1 PHE 210 HD2 -0.07 0.01 0.00 -0.04 7.28 7.18 2jt6A1 PHE 210 HE2 -0.05 0.01 -0.03 -0.04 7.38 7.27 2jt6A1 PHE 210 HZ -0.05 0.01 -0.03 -0.04 7.32 7.20 2jt6A1 PHE 210 H -0.08 0.00 0.02 -0.55 8.34 7.72 2jt6A1 HIS 211 HA 0.08 0.39 1.00 -0.75 4.63 5.36 2jt6A1 HIS 211 HB2 0.09 -0.07 0.11 -0.04 3.26 3.35 2jt6A1 HIS 211 HB3 0.06 0.06 0.12 -0.04 3.20 3.40 2jt6A1 HIS 211 HD2 0.22 0.22 -0.12 -0.04 6.97 7.25 2jt6A1 HIS 211 HE1 0.07 -0.02 -0.01 -0.04 7.75 7.74 2jt6A1 HIS 211 H 0.24 0.00 0.18 -0.55 8.41 8.28 2jt6A1 SER 212 HA 0.12 0.24 0.81 -0.75 4.49 4.91 2jt6A1 SER 212 HB2 0.16 -0.01 -0.13 -0.04 3.95 3.93 2jt6A1 SER 212 HB3 0.10 -0.15 0.04 -0.04 3.93 3.87 2jt6A1 SER 212 H 0.18 0.00 -0.01 -0.55 8.46 8.09 2jt6A1 ALA 213 HA 0.21 0.29 0.88 -0.75 4.34 4.96 2jt6A1 ALA 213 HB3 0.08 0.02 -0.04 -0.04 1.41 1.43 2jt6A1 ALA 213 H 0.12 0.00 0.15 -0.55 8.40 8.13 2jt6A1 ASN 214 HA -0.04 0.18 0.61 -0.75 4.76 4.75 2jt6A1 ASN 214 HB2 0.01 0.06 0.15 -0.04 2.88 3.05 2jt6A1 ASN 214 HB3 -0.01 -0.12 0.14 -0.04 2.79 2.77 2jt6A1 ASN 214 HD21 -0.01 -0.13 -0.01 -0.04 7.03 6.84 2jt6A1 ASN 214 HD22 -0.03 0.15 0.01 -0.04 7.74 7.83 2jt6A1 ASN 214 H 0.07 0.00 0.17 -0.55 8.53 8.23 2jt6A1 THR 215 HA -1.10 0.18 0.36 -0.75 4.39 3.07 2jt6A1 THR 215 HB -0.11 0.05 -0.00 -0.04 4.32 4.22 2jt6A1 THR 215 HG23 -0.27 0.03 0.04 -0.04 1.22 0.98 2jt6A1 THR 215 H -0.19 0.00 0.20 -0.55 8.28 7.74 2jt6A1 GLU 216 HA -0.02 0.25 0.69 -0.75 4.29 4.46 2jt6A1 GLU 216 HB2 -0.03 -0.13 -0.12 -0.04 2.09 1.77 2jt6A1 GLU 216 HB3 -0.02 0.13 0.05 -0.04 1.99 2.10 2jt6A1 GLU 216 HG2 -0.02 0.09 -0.05 -0.04 2.34 2.32 2jt6A1 GLU 216 HG3 -0.05 -0.16 0.01 -0.04 2.34 2.10 2jt6A1 GLU 216 H -0.11 0.00 -0.28 -0.55 8.60 7.67 2jt6A1 ALA 217 HA 0.03 -0.05 0.51 -0.75 4.34 4.07 2jt6A1 ALA 217 HB3 0.08 -0.00 0.08 -0.04 1.41 1.53 2jt6A1 ALA 217 H -0.06 0.00 -0.36 -0.55 8.40 7.42 2jt6A1 LEU 218 HA 0.16 0.15 0.37 -0.75 4.35 4.28 2jt6A1 LEU 218 HB2 -0.01 0.05 0.11 -0.04 1.64 1.74 2jt6A1 LEU 218 HB3 0.15 -0.01 0.01 -0.04 1.64 1.74 2jt6A1 LEU 218 HG 0.15 0.03 -0.16 -0.04 1.64 1.62 2jt6A1 LEU 218 HD13 0.23 0.01 0.03 -0.04 0.93 1.15 2jt6A1 LEU 218 HD23 -0.21 -0.00 -0.11 -0.04 0.89 0.53 2jt6A1 LEU 218 H 0.07 0.00 0.22 -0.55 8.37 8.12 2jt6A1 MET 219 HA 0.02 0.31 0.69 -0.75 4.52 4.79 2jt6A1 MET 219 HB2 0.08 -0.19 -0.07 -0.04 2.15 1.93 2jt6A1 MET 219 HB3 -0.06 0.28 0.07 -0.04 2.03 2.28 2jt6A1 MET 219 HG2 0.17 -0.20 -0.15 -0.04 2.63 2.42 2jt6A1 MET 219 HG3 -0.06 0.05 -0.15 -0.04 2.56 2.36 2jt6A1 MET 219 HE3 -0.91 0.08 -0.12 -0.04 2.10 1.11 2jt6A1 MET 219 H 0.16 0.00 -0.42 -0.55 8.47 7.66 2jt6A1 TYR 220 HA 0.01 -0.02 0.26 -0.75 4.56 4.05 2jt6A1 TYR 220 HB2 -0.04 0.14 0.03 -0.04 3.06 3.15 2jt6A1 TYR 220 HB3 -0.07 0.06 0.02 -0.04 2.98 2.94 2jt6A1 TYR 220 HD2 -0.23 0.04 -0.24 -0.04 7.15 6.69 2jt6A1 TYR 220 HE2 -0.18 0.06 -0.12 -0.04 6.85 6.58 2jt6A1 TYR 220 H 0.28 0.00 -0.45 -0.55 8.29 7.56 2jt6A1 PRO 221 HA -0.70 0.12 0.32 -0.51 4.44 3.67 2jt6A1 PRO 221 HB2 -0.39 -0.01 0.16 -0.04 2.28 2.00 2jt6A1 PRO 221 HB3 -0.84 0.02 0.13 -0.04 2.02 1.29 2jt6A1 PRO 221 HG2 -0.51 -0.01 -0.03 -0.04 2.03 1.44 2jt6A1 PRO 221 HG3 -0.18 0.08 0.08 -0.04 2.03 1.97 2jt6A1 PRO 221 HD2 -0.74 0.03 0.06 -0.04 3.68 3.00 2jt6A1 PRO 221 HD3 -0.09 0.11 0.21 -0.04 3.65 3.84 2jt6A1 LEU 222 HA -0.11 0.11 0.78 -0.75 4.35 4.37 2jt6A1 LEU 222 HB2 -0.34 -0.04 -0.12 -0.04 1.64 1.10 2jt6A1 LEU 222 HB3 0.10 0.04 -0.08 -0.04 1.64 1.66 2jt6A1 LEU 222 HG -0.33 0.02 -0.52 -0.04 1.64 0.77 2jt6A1 LEU 222 HD13 -0.05 -0.01 -0.08 -0.04 0.93 0.75 2jt6A1 LEU 222 HD23 -0.05 0.02 0.07 -0.04 0.89 0.88 2jt6A1 LEU 222 H -0.44 0.00 -0.80 -0.55 8.37 6.58 2jt6A1 TYR 223 HA 0.04 0.01 0.34 -0.75 4.56 4.20 2jt6A1 TYR 223 HB2 -0.00 0.05 0.16 -0.04 3.06 3.22 2jt6A1 TYR 223 HB3 0.03 -0.00 0.09 -0.04 2.98 3.06 2jt6A1 TYR 223 HD2 0.02 -0.04 0.05 -0.04 7.15 7.13 2jt6A1 TYR 223 HE2 0.00 -0.00 -0.02 -0.04 6.85 6.79 2jt6A1 TYR 223 H 0.14 0.00 0.08 -0.55 8.29 7.97 2jt6A1 HIS 224 HA 0.01 0.17 0.72 -0.75 4.63 4.77 2jt6A1 HIS 224 HB2 0.17 0.11 0.04 -0.04 3.26 3.54 2jt6A1 HIS 224 HB3 0.06 -0.04 0.22 -0.04 3.20 3.39 2jt6A1 HIS 224 HD2 -0.07 0.02 0.05 -0.04 6.97 6.93 2jt6A1 HIS 224 HE1 0.19 -0.05 -0.06 -0.04 7.75 7.79 2jt6A1 HIS 224 H 0.46 0.00 0.06 -0.55 8.41 8.39 2jt6A1 SER 225 HA 0.01 0.01 0.46 -0.75 4.49 4.21 2jt6A1 SER 225 HB2 -0.21 0.06 0.14 -0.04 3.95 3.90 2jt6A1 SER 225 HB3 -0.15 -0.08 0.11 -0.04 3.93 3.77 2jt6A1 SER 225 H -0.39 0.00 -0.10 -0.55 8.46 7.43 2jt6A1 LEU 226 HA -0.04 0.12 0.80 -0.75 4.35 4.48 2jt6A1 LEU 226 HB2 0.02 0.11 -0.01 -0.04 1.64 1.72 2jt6A1 LEU 226 HB3 0.05 0.05 0.10 -0.04 1.64 1.81 2jt6A1 LEU 226 HG 0.02 -0.36 -0.17 -0.04 1.64 1.10 2jt6A1 LEU 226 HD13 -0.02 0.01 0.04 -0.04 0.93 0.92 2jt6A1 LEU 226 HD23 0.04 0.03 -0.01 -0.04 0.89 0.91 2jt6A1 LEU 226 H 0.03 0.00 0.27 -0.55 8.37 8.12 2jt6A1 THR 227 HA 0.00 0.08 0.27 -0.75 4.39 3.98 2jt6A1 THR 227 HB -0.01 -0.01 -0.05 -0.04 4.32 4.21 2jt6A1 THR 227 HG23 -0.01 0.02 0.02 -0.04 1.22 1.21 2jt6A1 THR 227 H -0.02 0.00 0.12 -0.55 8.28 7.83 2jt6A1 ASP 228 HA 0.02 0.10 0.58 -0.75 4.63 4.58 2jt6A1 ASP 228 HB2 0.01 0.04 0.06 -0.04 2.71 2.79 2jt6A1 ASP 228 HB3 0.03 0.04 0.14 -0.04 2.70 2.87 2jt6A1 ASP 228 H 0.01 0.00 -0.36 -0.55 8.40 7.51 2jt6A1 LEU 229 HA 0.10 0.14 0.50 -0.75 4.35 4.34 2jt6A1 LEU 229 HB2 0.02 0.00 0.08 -0.04 1.64 1.70 2jt6A1 LEU 229 HB3 0.04 0.02 0.16 -0.04 1.64 1.81 2jt6A1 LEU 229 HG 0.02 0.17 0.03 -0.04 1.64 1.82 2jt6A1 LEU 229 HD13 -0.03 -0.02 0.08 -0.04 0.93 0.92 2jt6A1 LEU 229 HD23 0.03 -0.01 -0.08 -0.04 0.89 0.80 2jt6A1 LEU 229 H 0.03 0.00 0.19 -0.55 8.37 8.04 2jt6A1 THR 230 HA 0.06 0.20 0.60 -0.75 4.39 4.50 2jt6A1 THR 230 HB 0.03 0.04 -0.07 -0.04 4.32 4.28 2jt6A1 THR 230 HG23 0.02 0.01 0.03 -0.04 1.22 1.25 2jt6A1 THR 230 H 0.05 0.00 -0.44 -0.55 8.28 7.35 2jt6A1 ARG 231 HA 0.03 0.18 0.66 -0.75 4.34 4.46 2jt6A1 ARG 231 HB2 0.04 -0.11 0.01 -0.04 1.90 1.80 2jt6A1 ARG 231 HB3 0.06 0.07 -0.01 -0.04 1.80 1.88 2jt6A1 ARG 231 HG2 0.02 -0.00 0.07 -0.04 1.67 1.72 2jt6A1 ARG 231 HG3 0.02 0.03 0.04 -0.04 1.67 1.72 2jt6A1 ARG 231 HD2 0.02 -0.00 -0.00 -0.04 3.22 3.19 2jt6A1 ARG 231 HD3 0.01 -0.01 -0.00 -0.04 3.22 3.18 2jt6A1 ARG 231 H 0.08 0.00 -0.32 -0.55 8.46 7.67 2jt6A1 PHE 232 HA 0.01 0.02 0.44 -0.75 4.62 4.34 2jt6A1 PHE 232 HB2 0.07 -0.06 0.10 -0.04 3.15 3.21 2jt6A1 PHE 232 HB3 0.06 0.14 0.13 -0.04 3.06 3.34 2jt6A1 PHE 232 HD2 0.05 0.01 -0.00 -0.04 7.28 7.30 2jt6A1 PHE 232 HE2 -0.04 0.00 -0.06 -0.04 7.38 7.24 2jt6A1 PHE 232 HZ -0.29 0.01 -0.07 -0.04 7.32 6.93 2jt6A1 PHE 232 H 0.22 0.00 -0.51 -0.55 8.34 7.50 2jt6A1 ARG 233 HA -0.47 0.13 0.63 -0.75 4.34 3.87 2jt6A1 ARG 233 HB2 -0.14 -0.06 0.12 -0.04 1.90 1.78 2jt6A1 ARG 233 HB3 -0.12 0.08 -0.37 -0.04 1.80 1.35 2jt6A1 ARG 233 HG2 -0.07 0.14 -0.02 -0.04 1.67 1.68 2jt6A1 ARG 233 HG3 -0.09 -0.04 -0.45 -0.04 1.67 1.04 2jt6A1 ARG 233 HD2 -0.05 0.02 -0.03 -0.04 3.22 3.11 2jt6A1 ARG 233 HD3 -0.04 0.01 -0.06 -0.04 3.22 3.09 2jt6A1 ARG 233 H -0.19 0.00 0.29 -0.55 8.46 8.01 2jt6A1 LEU 234 HA -0.14 0.09 0.87 -0.75 4.35 4.42 2jt6A1 LEU 234 HB2 -0.11 0.05 0.07 -0.04 1.64 1.61 2jt6A1 LEU 234 HB3 -0.04 -0.05 0.00 -0.04 1.64 1.52 2jt6A1 LEU 234 HG -0.22 0.08 -0.05 -0.04 1.64 1.40 2jt6A1 LEU 234 HD13 -0.42 -0.01 -0.14 -0.04 0.93 0.32 2jt6A1 LEU 234 HD23 -0.33 0.01 -0.05 -0.04 0.89 0.47 2jt6A1 LEU 234 H -0.21 0.00 0.16 -0.55 8.37 7.78 2jt6A1 SER 235 HA -0.02 0.36 0.97 -0.75 4.49 5.05 2jt6A1 SER 235 HB2 -0.02 0.17 -0.24 -0.04 3.95 3.82 2jt6A1 SER 235 HB3 0.00 -0.23 -0.03 -0.04 3.93 3.63 2jt6A1 SER 235 H -0.01 0.00 0.17 -0.55 8.46 8.07 2jt6A1 GLN 236 HA 0.02 0.13 0.29 -0.75 4.36 4.05 2jt6A1 GLN 236 HB2 0.01 0.03 0.16 -0.04 2.15 2.30 2jt6A1 GLN 236 HB3 0.01 0.00 -0.00 -0.04 2.02 1.99 2jt6A1 GLN 236 HG2 0.01 0.03 0.00 -0.04 2.40 2.41 2jt6A1 GLN 236 HG3 0.01 0.02 0.08 -0.04 2.39 2.46 2jt6A1 GLN 236 HE21 0.01 0.01 0.01 -0.04 6.97 6.95 2jt6A1 GLN 236 HE22 0.00 0.03 0.01 -0.04 7.69 7.69 2jt6A1 GLN 236 H 0.00 0.00 0.14 -0.55 8.47 8.06 2jt6A1 ASP 237 HA 0.03 0.17 0.43 -0.75 4.63 4.51 2jt6A1 ASP 237 HB2 0.03 0.04 0.13 -0.04 2.71 2.86 2jt6A1 ASP 237 HB3 0.04 -0.13 0.16 -0.04 2.70 2.73 2jt6A1 ASP 237 H 0.02 0.00 -0.39 -0.55 8.40 7.49 2jt6A1 ASP 238 HA 0.08 0.14 0.45 -0.75 4.63 4.54 2jt6A1 ASP 238 HB2 0.24 0.16 0.05 -0.04 2.71 3.11 2jt6A1 ASP 238 HB3 0.12 -0.14 0.12 -0.04 2.70 2.75 2jt6A1 ASP 238 H 0.06 0.00 0.05 -0.55 8.40 7.96 2jt6A1 ILE 239 HA 0.13 0.07 0.31 -0.75 4.18 3.93 2jt6A1 ILE 239 HB 0.04 -0.08 -0.04 -0.04 1.89 1.76 2jt6A1 ILE 239 HG12 0.04 -0.07 -0.27 -0.04 1.49 1.15 2jt6A1 ILE 239 HG13 0.02 -0.02 -0.30 -0.04 1.21 0.87 2jt6A1 ILE 239 HG23 0.04 0.03 -0.21 -0.04 0.93 0.74 2jt6A1 ILE 239 HD13 0.07 0.03 -0.08 -0.04 0.88 0.86 2jt6A1 ILE 239 H 0.07 0.00 -0.20 -0.55 8.25 7.56 2jt6A1 ASN 240 HA 0.02 0.05 0.37 -0.75 4.76 4.44 2jt6A1 ASN 240 HB2 0.02 0.03 0.15 -0.04 2.88 3.04 2jt6A1 ASN 240 HB3 0.02 0.07 0.10 -0.04 2.79 2.94 2jt6A1 ASN 240 HD21 0.02 -0.02 -0.02 -0.04 7.03 6.96 2jt6A1 ASN 240 HD22 0.01 0.00 -0.03 -0.04 7.74 7.68 2jt6A1 ASN 240 H 0.04 0.00 -0.20 -0.55 8.53 7.82 2jt6A1 GLY 241 HA2 -0.02 0.06 0.40 -0.51 4.01 3.94 2jt6A1 GLY 241 HA3 -0.03 -0.00 0.28 -0.51 4.01 3.75 2jt6A1 GLY 241 H 0.02 0.00 -0.36 -0.55 8.43 7.55 2jt6A1 ILE 242 HA -0.20 0.09 0.40 -0.75 4.18 3.71 2jt6A1 ILE 242 HB -0.31 -0.05 0.03 -0.04 1.89 1.51 2jt6A1 ILE 242 HG12 0.14 -0.02 -0.04 -0.04 1.49 1.54 2jt6A1 ILE 242 HG13 -0.00 0.02 -0.05 -0.04 1.21 1.13 2jt6A1 ILE 242 HG23 0.21 0.02 -0.06 -0.04 0.93 1.06 2jt6A1 ILE 242 HD13 -0.57 -0.00 -0.02 -0.04 0.88 0.24 2jt6A1 ILE 242 H -0.02 0.00 -0.05 -0.55 8.25 7.64 2jt6A1 GLN 243 HA 0.02 0.09 0.19 -0.75 4.36 3.90 2jt6A1 GLN 243 HB2 0.02 -0.05 0.00 -0.04 2.15 2.09 2jt6A1 GLN 243 HB3 0.01 0.01 0.15 -0.04 2.02 2.14 2jt6A1 GLN 243 HG2 -0.01 0.07 -0.37 -0.04 2.40 2.05 2jt6A1 GLN 243 HG3 -0.01 -0.05 -0.05 -0.04 2.39 2.23 2jt6A1 GLN 243 HE21 -0.00 0.07 -0.03 -0.04 6.97 6.97 2jt6A1 GLN 243 HE22 0.00 -0.08 -0.03 -0.04 7.69 7.54 2jt6A1 GLN 243 H 0.01 0.00 -0.33 -0.55 8.47 7.60 2jt6A1 SER 244 HA -0.03 0.03 0.32 -0.75 4.49 4.06 2jt6A1 SER 244 HB2 -0.04 0.13 0.08 -0.04 3.95 4.08 2jt6A1 SER 244 HB3 -0.03 -0.06 0.04 -0.04 3.93 3.84 2jt6A1 SER 244 H -0.03 0.00 -0.28 -0.55 8.46 7.60 2jt6A1 LEU 245 HA -0.05 0.15 0.33 -0.75 4.35 4.02 2jt6A1 LEU 245 HB2 -0.09 0.04 0.13 -0.04 1.64 1.68 2jt6A1 LEU 245 HB3 -0.07 -0.05 -0.05 -0.04 1.64 1.43 2jt6A1 LEU 245 HG -0.13 0.02 -0.04 -0.04 1.64 1.45 2jt6A1 LEU 245 HD13 -0.27 -0.02 -0.37 -0.04 0.93 0.23 2jt6A1 LEU 245 HD23 -0.15 0.10 0.07 -0.04 0.89 0.88 2jt6A1 LEU 245 H -0.06 0.00 -0.52 -0.55 8.37 7.25 2jt6A1 TYR 246 HA -0.03 0.21 0.97 -0.75 4.56 4.95 2jt6A1 TYR 246 HB2 -0.04 -0.05 -0.10 -0.04 3.06 2.82 2jt6A1 TYR 246 HB3 -0.01 -0.07 0.12 -0.04 2.98 2.99 2jt6A1 TYR 246 HD2 -0.02 -0.02 -0.12 -0.04 7.15 6.94 2jt6A1 TYR 246 HE2 -0.02 -0.01 -0.05 -0.04 6.85 6.73 2jt6A1 TYR 246 H 0.06 0.00 -0.00 -0.55 8.29 7.79 2jt6A1 GLY 247 HA2 -0.13 -0.02 0.42 -0.51 4.01 3.77 2jt6A1 GLY 247 HA3 -0.05 -0.01 0.39 -0.51 4.01 3.83 2jt6A1 GLY 247 H -0.16 0.00 -0.11 -0.55 8.43 7.61 2jt6A1 PRO 248 HA -0.07 0.05 0.28 -0.51 4.44 4.19 2jt6A1 PRO 248 HB2 -0.03 0.01 0.06 -0.04 2.28 2.27 2jt6A1 PRO 248 HB3 -0.03 -0.03 0.07 -0.04 2.02 1.98 2jt6A1 PRO 248 HG2 -0.02 0.03 0.02 -0.04 2.03 2.01 2jt6A1 PRO 248 HG3 -0.02 -0.04 0.05 -0.04 2.03 1.98 2jt6A1 PRO 248 HD2 -0.03 0.12 0.15 -0.04 3.68 3.89 2jt6A1 PRO 248 HD3 -0.04 0.06 0.13 -0.04 3.65 3.76