============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 34 rings ring int. center anis. iso. PHE 2 1.000 79.517 33.963 29.747 -99.200 -91.000 TRP 11 1.040 80.232 31.373 4.008 -99.200 -91.000 TRP6 11 1.020 80.101 29.780 5.792 -99.200 -91.000 HIS 14 0.900 76.689 40.276 -3.512 -99.200 -91.000 TYR 15 0.840 76.820 33.903 -7.244 -99.200 -91.000 TYR 18 0.840 69.549 24.632 -3.110 -99.200 -91.000 TYR 23 0.840 69.590 13.766 -4.559 -99.200 -91.000 TYR 34 0.840 57.013 21.774 -3.000 -99.200 -91.000 PHE 40 1.000 68.455 27.227 -0.407 -99.200 -91.000 TRP 43 1.040 66.872 31.981 4.804 -99.200 -91.000 TRP6 43 1.020 67.170 33.371 6.732 -99.200 -91.000 PHE 51 1.000 69.513 32.504 -0.883 -99.200 -91.000 PHE 65 1.000 69.772 15.954 3.584 -99.200 -91.000 HIS 70 0.900 78.860 13.481 9.175 -99.200 -91.000 PHE 73 1.000 89.529 12.840 13.635 -99.200 -91.000 HIS 74 0.900 81.556 14.975 12.907 -99.200 -91.000 PHE 76 1.000 75.703 13.350 11.086 -99.200 -91.000 HIS 85 0.900 77.881 18.361 11.334 -99.200 -91.000 PHE 87 1.000 84.050 21.322 10.151 -99.200 -91.000 HIS 98 0.900 79.564 16.669 6.214 -99.200 -91.000 PHE 99 1.000 70.965 19.234 6.234 -99.200 -91.000 PHE 104 1.000 59.813 7.905 11.438 -99.200 -91.000 TRP 105 1.040 64.408 13.358 9.417 -99.200 -91.000 TRP6 105 1.020 64.756 15.651 10.004 -99.200 -91.000 HIS 108 0.900 50.017 15.304 9.830 -99.200 -91.000 PHE 115 1.000 59.399 25.370 5.370 -99.200 -91.000 HIS 120 0.900 70.509 26.343 12.720 -99.200 -91.000 HIS 124 0.900 74.777 28.708 12.154 -99.200 -91.000 HIS 130 0.900 73.224 31.027 15.658 -99.200 -91.000 PHE 139 1.000 65.780 29.260 22.187 -99.200 -91.000 TYR 142 0.840 60.987 29.656 14.576 -99.200 -91.000 TYR 144 0.840 55.625 21.164 16.454 -99.200 -91.000 PHE 150 1.000 59.192 29.351 8.486 -99.200 -91.000 TYR 164 0.840 68.047 50.981 5.300 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k2gA2 MET 99 HA -0.02 -0.09 0.21 -0.75 4.52 3.86 2k2gA2 MET 99 HB2 0.04 0.05 0.01 -0.04 2.15 2.20 2k2gA2 MET 99 HB3 -0.04 -0.11 0.04 -0.04 2.03 1.88 2k2gA2 MET 99 HG2 -0.04 -0.03 0.06 -0.04 2.63 2.57 2k2gA2 MET 99 HG3 0.02 0.02 0.05 -0.04 2.56 2.61 2k2gA2 MET 99 HE3 -0.04 -0.01 0.00 -0.04 2.10 2.01 2k2gA2 PHE 100 H -0.39 -0.22 0.19 -0.55 8.34 7.37 2k2gA2 PHE 100 HA 0.03 0.19 0.42 -0.75 4.62 4.50 2k2gA2 PHE 100 HB2 0.03 -0.01 0.14 -0.04 3.15 3.27 2k2gA2 PHE 100 HB3 0.03 0.26 -0.02 -0.04 3.06 3.28 2k2gA2 PHE 100 HD2 0.02 0.07 -0.31 -0.04 7.28 7.02 2k2gA2 PHE 100 HE2 0.01 0.00 -0.07 -0.04 7.38 7.28 2k2gA2 PHE 100 HZ 0.01 -0.01 -0.05 -0.04 7.32 7.23 2k2gA2 ARG 101 H -0.37 -0.14 0.20 -0.55 8.46 7.59 2k2gA2 ARG 101 HA -0.17 0.15 0.52 -0.75 4.34 4.09 2k2gA2 ARG 101 HB2 -0.17 0.02 0.06 -0.04 1.90 1.76 2k2gA2 ARG 101 HB3 -0.16 0.03 0.17 -0.04 1.80 1.80 2k2gA2 ARG 101 HG2 -0.60 -0.16 0.13 -0.04 1.67 1.00 2k2gA2 ARG 101 HG3 -0.30 0.04 0.05 -0.04 1.67 1.42 2k2gA2 ARG 101 HD2 -1.39 -0.03 -0.23 -0.04 3.22 1.53 2k2gA2 ARG 101 HD3 -0.66 0.03 -0.02 -0.04 3.22 2.52 2k2gA2 GLU 102 H -0.02 0.10 -0.69 -0.55 8.60 7.44 2k2gA2 GLU 102 HA -0.00 0.07 0.45 -0.75 4.29 4.05 2k2gA2 GLU 102 HB2 -0.02 -0.02 0.01 -0.04 2.09 2.02 2k2gA2 GLU 102 HB3 -0.03 0.14 -0.17 -0.04 1.99 1.88 2k2gA2 GLU 102 HG2 -0.04 -0.17 -0.12 -0.04 2.34 1.98 2k2gA2 GLU 102 HG3 -0.01 0.06 -0.18 -0.04 2.34 2.17 2k2gA2 MET 103 H 0.01 0.10 -0.05 -0.55 8.47 7.98 2k2gA2 MET 103 HA 0.03 0.14 0.46 -0.75 4.52 4.39 2k2gA2 MET 103 HB2 0.07 0.09 -0.31 -0.04 2.15 1.96 2k2gA2 MET 103 HB3 0.05 -0.03 0.03 -0.04 2.03 2.03 2k2gA2 MET 103 HG2 0.09 0.02 -0.03 -0.04 2.63 2.66 2k2gA2 MET 103 HG3 0.04 0.00 -0.12 -0.04 2.56 2.45 2k2gA2 MET 103 HE3 0.13 0.00 -0.01 -0.04 2.10 2.17 2k2gA2 PRO 104 HA -0.03 -0.06 0.38 -0.51 4.44 4.22 2k2gA2 PRO 104 HB2 -0.06 0.05 0.15 -0.04 2.28 2.38 2k2gA2 PRO 104 HB3 -0.06 0.02 0.09 -0.04 2.02 2.03 2k2gA2 PRO 104 HG2 -0.04 0.06 0.04 -0.04 2.03 2.05 2k2gA2 PRO 104 HG3 -0.03 0.02 0.07 -0.04 2.03 2.05 2k2gA2 PRO 104 HD2 -0.01 0.18 0.00 -0.04 3.68 3.81 2k2gA2 PRO 104 HD3 -0.01 -0.02 0.01 -0.04 3.65 3.60 2k2gA2 GLY 105 H -0.02 -0.15 0.35 -0.55 8.43 8.06 2k2gA2 GLY 105 HA2 -0.01 0.06 0.44 -0.51 4.01 3.99 2k2gA2 GLY 105 HA3 -0.01 0.04 0.35 -0.51 4.01 3.88 2k2gA2 GLY 106 H -0.03 -0.25 0.20 -0.55 8.43 7.81 2k2gA2 GLY 106 HA2 -0.00 0.07 0.37 -0.51 4.01 3.93 2k2gA2 GLY 106 HA3 -0.02 -0.01 0.35 -0.51 4.01 3.81 2k2gA2 PRO 107 HA 0.02 0.17 0.57 -0.51 4.44 4.69 2k2gA2 PRO 107 HB2 0.01 0.03 0.01 -0.04 2.28 2.28 2k2gA2 PRO 107 HB3 0.02 0.09 0.15 -0.04 2.02 2.23 2k2gA2 PRO 107 HG2 -0.01 -0.00 0.15 -0.04 2.03 2.13 2k2gA2 PRO 107 HG3 0.00 0.03 0.12 -0.04 2.03 2.14 2k2gA2 PRO 107 HD2 -0.01 0.02 0.24 -0.04 3.68 3.89 2k2gA2 PRO 107 HD3 0.00 0.14 0.23 -0.04 3.65 3.98 2k2gA2 VAL 108 H 0.03 0.13 0.22 -0.55 8.24 8.07 2k2gA2 VAL 108 HA -0.08 0.11 0.64 -0.75 4.13 4.05 2k2gA2 VAL 108 HB -0.30 -0.01 0.03 -0.04 2.12 1.80 2k2gA2 VAL 108 HG13 -0.33 -0.03 -0.09 -0.04 0.97 0.49 2k2gA2 VAL 108 HG23 -0.13 0.04 -0.35 -0.04 0.95 0.47 2k2gA2 TRP 109 H 0.11 0.11 0.21 -0.55 7.97 7.86 2k2gA2 TRP 109 HA -0.02 -0.02 0.52 -0.75 4.62 4.35 2k2gA2 TRP 109 HB2 -0.04 -0.02 0.27 -0.04 3.23 3.39 2k2gA2 TRP 109 HB3 -0.04 0.07 0.09 -0.04 3.23 3.31 2k2gA2 TRP 109 HD1 -0.03 -0.10 0.08 -0.04 7.22 7.13 2k2gA2 TRP 109 HE1 -0.01 -0.03 0.03 -0.04 10.20 10.15 2k2gA2 TRP 109 HE3 -0.04 0.02 0.13 -0.04 7.59 7.66 2k2gA2 TRP 109 HZ2 0.01 -0.03 -0.01 -0.04 7.44 7.36 2k2gA2 TRP 109 HZ3 -0.04 0.01 -0.04 -0.04 7.13 7.01 2k2gA2 TRP 109 HH2 -0.02 0.08 -0.09 -0.04 7.19 7.12 2k2gA2 ARG 110 H 0.18 0.11 0.15 -0.55 8.46 8.35 2k2gA2 ARG 110 HA 0.12 0.23 0.66 -0.75 4.34 4.60 2k2gA2 ARG 110 HB2 0.05 0.02 0.06 -0.04 1.90 1.99 2k2gA2 ARG 110 HB3 0.08 -0.05 0.17 -0.04 1.80 1.96 2k2gA2 ARG 110 HG2 0.07 0.01 -0.03 -0.04 1.67 1.68 2k2gA2 ARG 110 HG3 0.07 0.11 -0.58 -0.04 1.67 1.22 2k2gA2 ARG 110 HD2 0.03 -0.06 -0.03 -0.04 3.22 3.12 2k2gA2 ARG 110 HD3 0.03 -0.01 -0.11 -0.04 3.22 3.09 2k2gA2 LYS 111 H 0.14 0.19 -0.09 -0.55 8.42 8.12 2k2gA2 LYS 111 HA -0.03 0.11 0.82 -0.75 4.32 4.46 2k2gA2 LYS 111 HB2 0.01 0.04 -0.03 -0.04 1.87 1.85 2k2gA2 LYS 111 HB3 -0.17 0.06 -0.04 -0.04 1.79 1.60 2k2gA2 LYS 111 HG2 0.00 0.04 -0.03 -0.04 1.46 1.43 2k2gA2 LYS 111 HG3 0.21 -0.14 -0.04 -0.04 1.46 1.45 2k2gA2 LYS 111 HD2 0.19 0.03 0.01 -0.04 1.69 1.89 2k2gA2 LYS 111 HD3 -0.00 0.01 0.03 -0.04 1.68 1.67 2k2gA2 LYS 111 HE2 0.07 -0.01 0.02 -0.04 2.99 3.03 2k2gA2 LYS 111 HE3 0.24 -0.01 0.02 -0.04 2.99 3.20 2k2gA2 HIS 112 H -0.05 0.11 0.14 -0.55 8.41 8.07 2k2gA2 HIS 112 HA -0.01 0.17 0.50 -0.75 4.63 4.53 2k2gA2 HIS 112 HB2 0.08 -0.08 0.18 -0.04 3.26 3.39 2k2gA2 HIS 112 HB3 0.06 0.05 0.02 -0.04 3.20 3.28 2k2gA2 HIS 112 HD2 -0.00 -0.03 -0.39 -0.04 6.97 6.50 2k2gA2 HIS 112 HE1 0.03 -0.01 -0.00 -0.04 7.75 7.72 2k2gA2 TYR 113 H -0.42 0.06 0.08 -0.55 8.29 7.47 2k2gA2 TYR 113 HA -0.12 0.11 0.87 -0.75 4.56 4.67 2k2gA2 TYR 113 HB2 -0.06 0.13 0.07 -0.04 3.06 3.16 2k2gA2 TYR 113 HB3 -0.05 0.01 0.03 -0.04 2.98 2.92 2k2gA2 TYR 113 HD2 0.01 -0.01 -0.06 -0.04 7.15 7.05 2k2gA2 TYR 113 HE2 -0.02 0.00 0.05 -0.04 6.85 6.84 2k2gA2 ILE 114 H 0.17 0.25 0.06 -0.55 8.25 8.18 2k2gA2 ILE 114 HA 0.03 0.10 0.92 -0.75 4.18 4.49 2k2gA2 ILE 114 HB 0.23 -0.02 0.01 -0.04 1.89 2.07 2k2gA2 ILE 114 HG12 -0.04 0.01 -0.36 -0.04 1.49 1.06 2k2gA2 ILE 114 HG13 0.13 0.00 -0.43 -0.04 1.21 0.87 2k2gA2 ILE 114 HG23 -0.03 0.02 -0.11 -0.04 0.93 0.77 2k2gA2 ILE 114 HD13 -0.13 0.03 -0.18 -0.04 0.88 0.56 2k2gA2 THR 115 H 0.09 0.09 0.23 -0.55 8.28 8.14 2k2gA2 THR 115 HA 0.04 0.36 0.97 -0.75 4.39 5.00 2k2gA2 THR 115 HB -0.04 0.01 0.08 -0.04 4.32 4.32 2k2gA2 THR 115 HG23 0.04 0.05 -0.04 -0.04 1.22 1.23 2k2gA2 TYR 116 H -0.28 0.39 0.20 -0.55 8.29 8.04 2k2gA2 TYR 116 HA -0.00 0.40 0.98 -0.75 4.56 5.19 2k2gA2 TYR 116 HB2 0.08 0.00 -0.05 -0.04 3.06 3.05 2k2gA2 TYR 116 HB3 0.09 0.05 -0.14 -0.04 2.98 2.93 2k2gA2 TYR 116 HD2 -0.19 0.01 -0.14 -0.04 7.15 6.78 2k2gA2 TYR 116 HE2 -0.28 0.01 -0.30 -0.04 6.85 6.25 2k2gA2 ARG 117 H 0.05 0.49 0.29 -0.55 8.46 8.74 2k2gA2 ARG 117 HA -0.11 0.16 0.85 -0.75 4.34 4.48 2k2gA2 ARG 117 HB2 -0.08 0.01 -0.21 -0.04 1.90 1.58 2k2gA2 ARG 117 HB3 -0.03 -0.05 0.01 -0.04 1.80 1.69 2k2gA2 ARG 117 HG2 -0.05 -0.10 -0.36 -0.04 1.67 1.12 2k2gA2 ARG 117 HG3 -0.06 0.04 -0.05 -0.04 1.67 1.56 2k2gA2 ARG 117 HD2 -0.04 0.07 -0.26 -0.04 3.22 2.96 2k2gA2 ARG 117 HD3 -0.02 0.06 -0.11 -0.04 3.22 3.11 2k2gA2 ILE 118 H -0.13 0.25 0.10 -0.55 8.25 7.92 2k2gA2 ILE 118 HA -0.16 0.45 1.08 -0.75 4.18 4.80 2k2gA2 ILE 118 HB -0.90 0.01 0.24 -0.04 1.89 1.21 2k2gA2 ILE 118 HG12 0.02 0.05 -0.25 -0.04 1.49 1.27 2k2gA2 ILE 118 HG13 -0.01 0.02 -0.02 -0.04 1.21 1.15 2k2gA2 ILE 118 HG23 -0.25 -0.10 0.02 -0.04 0.93 0.57 2k2gA2 ILE 118 HD13 -0.04 0.01 -0.07 -0.04 0.88 0.74 2k2gA2 ASN 119 H -0.13 0.36 0.15 -0.55 8.53 8.37 2k2gA2 ASN 119 HA -0.07 0.20 0.76 -0.75 4.76 4.90 2k2gA2 ASN 119 HB2 -0.02 0.02 0.07 -0.04 2.88 2.92 2k2gA2 ASN 119 HB3 0.02 0.02 0.17 -0.04 2.79 2.96 2k2gA2 ASN 119 HD21 -0.01 0.07 -0.05 -0.04 7.03 6.99 2k2gA2 ASN 119 HD22 -0.01 0.00 -0.05 -0.04 7.74 7.64 2k2gA2 ASN 120 H -0.23 -0.06 -0.07 -0.55 8.53 7.62 2k2gA2 ASN 120 HA 0.08 0.21 0.89 -0.75 4.76 5.19 2k2gA2 ASN 120 HB2 0.06 -0.02 -0.00 -0.04 2.88 2.87 2k2gA2 ASN 120 HB3 0.09 -0.16 0.18 -0.04 2.79 2.87 2k2gA2 ASN 120 HD21 0.09 -0.02 0.07 -0.04 7.03 7.14 2k2gA2 ASN 120 HD22 0.08 -0.03 0.04 -0.04 7.74 7.78 2k2gA2 TYR 121 H -0.44 -0.15 -0.01 -0.55 8.29 7.14 2k2gA2 TYR 121 HA -0.14 -0.00 0.29 -0.75 4.56 3.96 2k2gA2 TYR 121 HB2 -0.03 0.14 -0.23 -0.04 3.06 2.90 2k2gA2 TYR 121 HB3 -0.09 -0.15 0.16 -0.04 2.98 2.85 2k2gA2 TYR 121 HD2 -0.06 -0.01 -0.14 -0.04 7.15 6.90 2k2gA2 TYR 121 HE2 -0.02 -0.03 0.06 -0.04 6.85 6.81 2k2gA2 THR 122 H 0.08 0.10 0.07 -0.55 8.28 7.98 2k2gA2 THR 122 HA 0.06 0.23 0.52 -0.75 4.39 4.45 2k2gA2 THR 122 HB 0.08 0.23 0.03 -0.04 4.32 4.61 2k2gA2 THR 122 HG23 -0.31 -0.01 -0.24 -0.04 1.22 0.61 2k2gA2 PRO 123 HA -0.02 0.10 0.53 -0.51 4.44 4.54 2k2gA2 PRO 123 HB2 0.01 0.05 0.08 -0.04 2.28 2.38 2k2gA2 PRO 123 HB3 0.00 0.02 0.11 -0.04 2.02 2.11 2k2gA2 PRO 123 HG2 0.03 0.05 -0.01 -0.04 2.03 2.06 2k2gA2 PRO 123 HG3 0.03 0.08 0.06 -0.04 2.03 2.16 2k2gA2 PRO 123 HD2 0.05 0.12 0.19 -0.04 3.68 4.00 2k2gA2 PRO 123 HD3 0.05 0.21 0.15 -0.04 3.65 4.02 2k2gA2 ASP 124 H 0.02 0.05 -0.47 -0.55 8.40 7.45 2k2gA2 ASP 124 HA 0.04 0.10 0.39 -0.75 4.63 4.40 2k2gA2 ASP 124 HB2 0.04 -0.03 -0.04 -0.04 2.71 2.64 2k2gA2 ASP 124 HB3 0.06 0.03 0.02 -0.04 2.70 2.77 2k2gA2 MET 125 H -0.04 0.26 -0.39 -0.55 8.47 7.75 2k2gA2 MET 125 HA -0.03 0.17 0.68 -0.75 4.52 4.59 2k2gA2 MET 125 HB2 -0.14 0.01 -0.15 -0.04 2.15 1.83 2k2gA2 MET 125 HB3 -0.09 -0.07 -0.07 -0.04 2.03 1.76 2k2gA2 MET 125 HG2 -0.04 0.12 -0.59 -0.04 2.63 2.09 2k2gA2 MET 125 HG3 -0.05 -0.06 -0.14 -0.04 2.56 2.27 2k2gA2 MET 125 HE3 0.04 -0.06 -0.20 -0.04 2.10 1.84 2k2gA2 ASN 126 H -0.03 0.15 0.09 -0.55 8.53 8.18 2k2gA2 ASN 126 HA -0.04 0.11 0.43 -0.75 4.76 4.51 2k2gA2 ASN 126 HB2 -0.03 -0.01 0.23 -0.04 2.88 3.03 2k2gA2 ASN 126 HB3 -0.04 -0.14 0.14 -0.04 2.79 2.71 2k2gA2 ASN 126 HD21 -0.01 -0.05 0.10 -0.04 7.03 7.04 2k2gA2 ASN 126 HD22 -0.00 0.10 0.06 -0.04 7.74 7.86 2k2gA2 ARG 127 H -0.07 0.26 0.32 -0.55 8.46 8.42 2k2gA2 ARG 127 HA -0.10 0.12 0.39 -0.75 4.34 3.99 2k2gA2 ARG 127 HB2 -0.11 -0.01 0.08 -0.04 1.90 1.82 2k2gA2 ARG 127 HB3 -0.14 0.02 0.12 -0.04 1.80 1.75 2k2gA2 ARG 127 HG2 -0.07 0.15 0.09 -0.04 1.67 1.80 2k2gA2 ARG 127 HG3 -0.08 -0.01 0.19 -0.04 1.67 1.73 2k2gA2 ARG 127 HD2 -0.18 0.01 0.02 -0.04 3.22 3.03 2k2gA2 ARG 127 HD3 -0.21 -0.03 -0.01 -0.04 3.22 2.93 2k2gA2 GLU 128 H -0.05 0.05 -0.46 -0.55 8.60 7.58 2k2gA2 GLU 128 HA 0.00 0.17 0.60 -0.75 4.29 4.30 2k2gA2 GLU 128 HB2 -0.04 0.06 0.08 -0.04 2.09 2.15 2k2gA2 GLU 128 HB3 -0.05 -0.01 0.06 -0.04 1.99 1.96 2k2gA2 GLU 128 HG2 -0.08 0.07 -0.01 -0.04 2.34 2.28 2k2gA2 GLU 128 HG3 -0.02 -0.07 -0.05 -0.04 2.34 2.16 2k2gA2 ASP 129 H -0.03 0.15 -0.05 -0.55 8.40 7.92 2k2gA2 ASP 129 HA 0.06 0.05 0.45 -0.75 4.63 4.44 2k2gA2 ASP 129 HB2 -0.02 0.09 0.07 -0.04 2.71 2.80 2k2gA2 ASP 129 HB3 0.03 -0.01 0.14 -0.04 2.70 2.81 2k2gA2 VAL 130 H -0.06 0.20 -0.79 -0.55 8.24 7.04 2k2gA2 VAL 130 HA -0.16 0.08 0.52 -0.75 4.13 3.80 2k2gA2 VAL 130 HB -0.18 0.14 0.03 -0.04 2.12 2.07 2k2gA2 VAL 130 HG13 -0.57 -0.00 -0.14 -0.04 0.97 0.22 2k2gA2 VAL 130 HG23 -0.27 0.02 -0.22 -0.04 0.95 0.45 2k2gA2 ASP 131 H -0.01 0.24 -0.13 -0.55 8.40 7.96 2k2gA2 ASP 131 HA 0.04 0.12 0.59 -0.75 4.63 4.62 2k2gA2 ASP 131 HB2 0.08 -0.00 0.21 -0.04 2.71 2.96 2k2gA2 ASP 131 HB3 0.11 0.00 0.05 -0.04 2.70 2.82 2k2gA2 TYR 132 H 0.16 0.83 0.14 -0.55 8.29 8.87 2k2gA2 TYR 132 HA 0.04 0.09 0.40 -0.75 4.56 4.34 2k2gA2 TYR 132 HB2 0.01 0.13 0.12 -0.04 3.06 3.28 2k2gA2 TYR 132 HB3 0.03 -0.09 0.10 -0.04 2.98 2.98 2k2gA2 TYR 132 HD2 0.04 -0.02 -0.04 -0.04 7.15 7.09 2k2gA2 TYR 132 HE2 0.03 0.02 -0.03 -0.04 6.85 6.83 2k2gA2 ALA 133 H 0.16 0.29 -0.21 -0.55 8.40 8.09 2k2gA2 ALA 133 HA 0.13 0.05 0.34 -0.75 4.34 4.10 2k2gA2 ALA 133 HB3 0.13 0.04 0.03 -0.04 1.41 1.56 2k2gA2 ILE 134 H -0.05 0.16 -0.87 -0.55 8.25 6.95 2k2gA2 ILE 134 HA -0.31 0.07 0.51 -0.75 4.18 3.69 2k2gA2 ILE 134 HB 0.00 0.14 0.16 -0.04 1.89 2.15 2k2gA2 ILE 134 HG12 -0.19 -0.05 -0.00 -0.04 1.49 1.21 2k2gA2 ILE 134 HG13 -0.14 -0.00 -0.01 -0.04 1.21 1.02 2k2gA2 ILE 134 HG23 -0.08 -0.01 -0.08 -0.04 0.93 0.72 2k2gA2 ILE 134 HD13 -0.11 -0.06 -0.03 -0.04 0.88 0.64 2k2gA2 ARG 135 H -0.04 0.43 -0.17 -0.55 8.46 8.12 2k2gA2 ARG 135 HA 0.18 0.08 0.56 -0.75 4.34 4.40 2k2gA2 ARG 135 HB2 0.05 0.07 0.15 -0.04 1.90 2.14 2k2gA2 ARG 135 HB3 -0.16 0.04 0.12 -0.04 1.80 1.75 2k2gA2 ARG 135 HG2 0.06 -0.00 0.07 -0.04 1.67 1.75 2k2gA2 ARG 135 HG3 0.14 -0.01 0.07 -0.04 1.67 1.82 2k2gA2 ARG 135 HD2 0.06 -0.03 0.00 -0.04 3.22 3.21 2k2gA2 ARG 135 HD3 -0.02 -0.00 -0.02 -0.04 3.22 3.13 2k2gA2 LYS 136 H -0.18 0.48 -0.10 -0.55 8.42 8.07 2k2gA2 LYS 136 HA -0.08 0.11 0.51 -0.75 4.32 4.11 2k2gA2 LYS 136 HB2 0.03 -0.02 0.06 -0.04 1.87 1.90 2k2gA2 LYS 136 HB3 0.16 0.02 0.02 -0.04 1.79 1.95 2k2gA2 LYS 136 HG2 -0.13 0.04 -0.00 -0.04 1.46 1.32 2k2gA2 LYS 136 HG3 -0.54 0.01 -0.05 -0.04 1.46 0.84 2k2gA2 LYS 136 HD2 -0.10 -0.08 -0.10 -0.04 1.69 1.37 2k2gA2 LYS 136 HD3 0.04 0.03 -0.05 -0.04 1.68 1.66 2k2gA2 LYS 136 HE2 0.01 0.05 -0.03 -0.04 2.99 2.98 2k2gA2 LYS 136 HE3 -0.10 -0.01 -0.04 -0.04 2.99 2.80 2k2gA2 ALA 137 H -0.29 0.14 -0.70 -0.55 8.40 7.00 2k2gA2 ALA 137 HA -0.63 0.09 0.55 -0.75 4.34 3.60 2k2gA2 ALA 137 HB3 -0.68 0.07 0.05 -0.04 1.41 0.81 2k2gA2 PHE 138 H -0.19 0.47 -0.07 -0.55 8.34 8.00 2k2gA2 PHE 138 HA -0.09 0.04 0.36 -0.75 4.62 4.17 2k2gA2 PHE 138 HB2 -0.03 0.11 0.15 -0.04 3.15 3.34 2k2gA2 PHE 138 HB3 0.23 -0.00 0.08 -0.04 3.06 3.33 2k2gA2 PHE 138 HD2 -0.69 0.05 0.04 -0.04 7.28 6.63 2k2gA2 PHE 138 HE2 -1.22 -0.02 -0.07 -0.04 7.38 6.02 2k2gA2 PHE 138 HZ -0.57 -0.03 -0.10 -0.04 7.32 6.58 2k2gA2 GLN 139 H 0.04 0.12 -0.94 -0.55 8.47 7.15 2k2gA2 GLN 139 HA 0.16 0.07 0.47 -0.75 4.36 4.31 2k2gA2 GLN 139 HB2 0.05 0.08 0.06 -0.04 2.15 2.30 2k2gA2 GLN 139 HB3 0.01 0.18 0.02 -0.04 2.02 2.18 2k2gA2 GLN 139 HG2 0.04 -0.00 -0.12 -0.04 2.40 2.27 2k2gA2 GLN 139 HG3 0.07 -0.00 0.02 -0.04 2.39 2.43 2k2gA2 GLN 139 HE21 0.03 0.01 -0.01 -0.04 6.97 6.97 2k2gA2 GLN 139 HE22 0.02 -0.04 -0.02 -0.04 7.69 7.61 2k2gA2 VAL 140 H -0.13 0.32 -0.19 -0.55 8.24 7.70 2k2gA2 VAL 140 HA -0.10 0.03 0.34 -0.75 4.13 3.64 2k2gA2 VAL 140 HB -0.59 0.16 0.13 -0.04 2.12 1.77 2k2gA2 VAL 140 HG13 -0.42 -0.02 -0.09 -0.04 0.97 0.39 2k2gA2 VAL 140 HG23 -0.31 0.04 0.10 -0.04 0.95 0.74 2k2gA2 TRP 141 H 0.01 0.24 -0.49 -0.55 7.97 7.17 2k2gA2 TRP 141 HA 0.04 0.10 0.50 -0.75 4.62 4.50 2k2gA2 TRP 141 HB2 -0.09 0.06 0.08 -0.04 3.23 3.24 2k2gA2 TRP 141 HB3 0.07 0.02 -0.08 -0.04 3.23 3.20 2k2gA2 TRP 141 HD1 -0.44 -0.00 -0.11 -0.04 7.22 6.63 2k2gA2 TRP 141 HE1 -0.29 0.01 0.02 -0.04 10.20 9.89 2k2gA2 TRP 141 HE3 0.01 0.02 -0.03 -0.04 7.59 7.55 2k2gA2 TRP 141 HZ2 -0.10 0.19 -0.02 -0.04 7.44 7.47 2k2gA2 TRP 141 HZ3 -0.01 -0.01 -0.02 -0.04 7.13 7.05 2k2gA2 TRP 141 HH2 -0.05 -0.06 -0.04 -0.04 7.19 7.01 2k2gA2 SER 142 H 0.49 0.44 0.02 -0.55 8.46 8.86 2k2gA2 SER 142 HA 0.28 0.11 0.45 -0.75 4.49 4.57 2k2gA2 SER 142 HB2 0.33 -0.10 0.11 -0.04 3.95 4.24 2k2gA2 SER 142 HB3 0.23 -0.02 0.15 -0.04 3.93 4.25 2k2gA2 ASN 143 H 0.14 0.56 -0.42 -0.55 8.53 8.25 2k2gA2 ASN 143 HA 0.06 -0.03 0.37 -0.75 4.76 4.41 2k2gA2 ASN 143 HB2 0.04 0.02 0.03 -0.04 2.88 2.93 2k2gA2 ASN 143 HB3 0.02 0.13 0.03 -0.04 2.79 2.92 2k2gA2 ASN 143 HD21 0.03 -0.01 0.05 -0.04 7.03 7.07 2k2gA2 ASN 143 HD22 0.02 -0.06 0.01 -0.04 7.74 7.67 2k2gA2 VAL 144 H 0.11 0.31 -0.41 -0.55 8.24 7.71 2k2gA2 VAL 144 HA 0.05 0.13 0.79 -0.75 4.13 4.34 2k2gA2 VAL 144 HB 0.05 -0.07 0.16 -0.04 2.12 2.23 2k2gA2 VAL 144 HG13 0.01 0.02 -0.11 -0.04 0.97 0.85 2k2gA2 VAL 144 HG23 0.11 0.02 0.03 -0.04 0.95 1.07 2k2gA2 THR 145 H 0.14 0.41 -0.31 -0.55 8.28 7.97 2k2gA2 THR 145 HA 0.10 0.11 0.72 -0.75 4.39 4.56 2k2gA2 THR 145 HB 0.15 -0.04 0.00 -0.04 4.32 4.40 2k2gA2 THR 145 HG23 0.28 0.05 -0.19 -0.04 1.22 1.31 2k2gA2 PRO 146 HA 0.01 0.14 0.48 -0.51 4.44 4.56 2k2gA2 PRO 146 HB2 -0.01 -0.01 0.20 -0.04 2.28 2.42 2k2gA2 PRO 146 HB3 0.01 -0.00 0.10 -0.04 2.02 2.09 2k2gA2 PRO 146 HG2 -0.04 0.03 -0.03 -0.04 2.03 1.95 2k2gA2 PRO 146 HG3 0.00 0.02 0.04 -0.04 2.03 2.05 2k2gA2 PRO 146 HD2 0.03 0.11 0.13 -0.04 3.68 3.92 2k2gA2 PRO 146 HD3 0.04 0.10 0.11 -0.04 3.65 3.86 2k2gA2 LEU 147 H -0.01 0.19 -0.84 -0.55 8.37 7.17 2k2gA2 LEU 147 HA -0.12 0.15 0.65 -0.75 4.35 4.27 2k2gA2 LEU 147 HB2 -0.39 -0.06 -0.04 -0.04 1.64 1.11 2k2gA2 LEU 147 HB3 -0.36 0.17 0.21 -0.04 1.64 1.61 2k2gA2 LEU 147 HG 0.03 -0.11 -0.16 -0.04 1.64 1.36 2k2gA2 LEU 147 HD13 0.16 0.02 -0.03 -0.04 0.93 1.03 2k2gA2 LEU 147 HD23 -0.10 0.04 -0.13 -0.04 0.89 0.66 2k2gA2 LYS 148 H -0.55 0.25 0.07 -0.55 8.42 7.63 2k2gA2 LYS 148 HA -0.34 0.11 0.59 -0.75 4.32 3.93 2k2gA2 LYS 148 HB2 -0.10 -0.07 0.00 -0.04 1.87 1.67 2k2gA2 LYS 148 HB3 -0.11 -0.04 -0.05 -0.04 1.79 1.55 2k2gA2 LYS 148 HG2 -0.09 0.13 0.11 -0.04 1.46 1.56 2k2gA2 LYS 148 HG3 -0.09 0.05 -0.58 -0.04 1.46 0.80 2k2gA2 LYS 148 HD2 -0.06 -0.06 -0.08 -0.04 1.69 1.45 2k2gA2 LYS 148 HD3 -0.05 -0.05 -0.05 -0.04 1.68 1.48 2k2gA2 LYS 148 HE2 -0.03 -0.07 -0.04 -0.04 2.99 2.81 2k2gA2 LYS 148 HE3 -0.03 0.05 -0.04 -0.04 2.99 2.94 2k2gA2 PHE 149 H -0.38 0.22 0.09 -0.55 8.34 7.72 2k2gA2 PHE 149 HA -0.06 0.22 0.95 -0.75 4.62 4.98 2k2gA2 PHE 149 HB2 -0.56 -0.05 0.15 -0.04 3.15 2.65 2k2gA2 PHE 149 HB3 -0.61 0.12 0.12 -0.04 3.06 2.66 2k2gA2 PHE 149 HD2 0.11 0.03 0.06 -0.04 7.28 7.44 2k2gA2 PHE 149 HE2 0.10 0.05 -0.06 -0.04 7.38 7.43 2k2gA2 PHE 149 HZ 0.06 0.07 -0.12 -0.04 7.32 7.29 2k2gA2 SER 150 H 0.02 0.27 0.19 -0.55 8.46 8.40 2k2gA2 SER 150 HA 0.01 0.17 0.83 -0.75 4.49 4.74 2k2gA2 SER 150 HB2 -0.06 -0.02 -0.08 -0.04 3.95 3.76 2k2gA2 SER 150 HB3 -0.07 0.01 -0.03 -0.04 3.93 3.80 2k2gA2 LYS 151 H -0.23 0.19 0.15 -0.55 8.42 7.98 2k2gA2 LYS 151 HA -0.59 0.12 0.97 -0.75 4.32 4.07 2k2gA2 LYS 151 HB2 -1.51 -0.00 0.06 -0.04 1.87 0.38 2k2gA2 LYS 151 HB3 -0.33 -0.07 0.13 -0.04 1.79 1.49 2k2gA2 LYS 151 HG2 -0.32 0.04 0.12 -0.04 1.46 1.26 2k2gA2 LYS 151 HG3 -0.31 -0.12 0.09 -0.04 1.46 1.07 2k2gA2 LYS 151 HD2 -0.12 -0.10 -0.55 -0.04 1.69 0.88 2k2gA2 LYS 151 HD3 -0.07 0.15 -0.23 -0.04 1.68 1.50 2k2gA2 LYS 151 HE2 -0.03 -0.02 -0.03 -0.04 2.99 2.87 2k2gA2 LYS 151 HE3 0.01 -0.03 -0.06 -0.04 2.99 2.87 2k2gA2 ILE 152 H -0.18 0.14 0.03 -0.55 8.25 7.68 2k2gA2 ILE 152 HA -0.08 0.09 0.59 -0.75 4.18 4.02 2k2gA2 ILE 152 HB -0.04 0.07 -0.10 -0.04 1.89 1.78 2k2gA2 ILE 152 HG12 -0.09 -0.05 -0.11 -0.04 1.49 1.20 2k2gA2 ILE 152 HG13 -0.06 -0.01 -0.27 -0.04 1.21 0.82 2k2gA2 ILE 152 HG23 -0.05 0.01 -0.09 -0.04 0.93 0.75 2k2gA2 ILE 152 HD13 -0.02 0.03 -0.56 -0.04 0.88 0.29 2k2gA2 ASN 153 H -0.04 0.15 0.15 -0.55 8.53 8.24 2k2gA2 ASN 153 HA -0.01 0.05 0.34 -0.75 4.76 4.39 2k2gA2 ASN 153 HB2 -0.01 -0.02 0.10 -0.04 2.88 2.91 2k2gA2 ASN 153 HB3 -0.01 0.01 0.05 -0.04 2.79 2.80 2k2gA2 ASN 153 HD21 -0.02 0.00 0.06 -0.04 7.03 7.04 2k2gA2 ASN 153 HD22 -0.02 0.02 0.05 -0.04 7.74 7.76 2k2gA2 THR 154 H -0.02 0.12 -0.19 -0.55 8.28 7.65 2k2gA2 THR 154 HA 0.00 0.16 0.55 -0.75 4.39 4.35 2k2gA2 THR 154 HB 0.01 0.11 -0.11 -0.04 4.32 4.29 2k2gA2 THR 154 HG23 -0.00 -0.02 -0.11 -0.04 1.22 1.05 2k2gA2 GLY 155 H 0.00 0.21 0.11 -0.55 8.43 8.20 2k2gA2 GLY 155 HA2 0.00 0.03 0.26 -0.51 4.01 3.79 2k2gA2 GLY 155 HA3 -0.00 0.19 0.83 -0.51 4.01 4.52 2k2gA2 MET 156 H 0.01 0.17 0.10 -0.55 8.47 8.20 2k2gA2 MET 156 HA 0.01 0.12 0.78 -0.75 4.52 4.68 2k2gA2 MET 156 HB2 0.02 -0.03 0.02 -0.04 2.15 2.12 2k2gA2 MET 156 HB3 0.02 0.01 0.06 -0.04 2.03 2.08 2k2gA2 MET 156 HG2 0.03 -0.01 -0.07 -0.04 2.63 2.54 2k2gA2 MET 156 HG3 0.03 0.16 -0.21 -0.04 2.56 2.50 2k2gA2 MET 156 HE3 0.04 0.02 -0.02 -0.04 2.10 2.09 2k2gA2 ALA 157 H 0.01 0.17 0.03 -0.55 8.40 8.06 2k2gA2 ALA 157 HA 0.01 0.15 0.73 -0.75 4.34 4.48 2k2gA2 ALA 157 HB3 -0.02 0.03 -0.34 -0.04 1.41 1.04 2k2gA2 ASP 158 H 0.05 0.04 0.16 -0.55 8.40 8.10 2k2gA2 ASP 158 HA 0.06 0.04 0.38 -0.75 4.63 4.36 2k2gA2 ASP 158 HB2 0.06 0.07 0.32 -0.04 2.71 3.12 2k2gA2 ASP 158 HB3 0.04 0.08 0.10 -0.04 2.70 2.88 2k2gA2 ILE 159 H 0.06 0.55 -0.12 -0.55 8.25 8.19 2k2gA2 ILE 159 HA 0.06 0.13 0.83 -0.75 4.18 4.44 2k2gA2 ILE 159 HB -0.00 0.03 -0.18 -0.04 1.89 1.70 2k2gA2 ILE 159 HG12 0.03 -0.00 -0.25 -0.04 1.49 1.23 2k2gA2 ILE 159 HG13 0.05 0.04 -0.03 -0.04 1.21 1.23 2k2gA2 ILE 159 HG23 0.08 0.03 -0.04 -0.04 0.93 0.96 2k2gA2 ILE 159 HD13 -0.06 0.01 -0.08 -0.04 0.88 0.70 2k2gA2 LEU 160 H 0.04 0.17 0.09 -0.55 8.37 8.13 2k2gA2 LEU 160 HA 0.02 0.09 0.83 -0.75 4.35 4.54 2k2gA2 LEU 160 HB2 0.03 0.01 0.11 -0.04 1.64 1.74 2k2gA2 LEU 160 HB3 0.02 0.02 -0.00 -0.04 1.64 1.63 2k2gA2 LEU 160 HG -0.00 0.06 0.06 -0.04 1.64 1.72 2k2gA2 LEU 160 HD13 0.01 0.00 -0.02 -0.04 0.93 0.88 2k2gA2 LEU 160 HD23 0.03 -0.00 -0.03 -0.04 0.89 0.84 2k2gA2 VAL 161 H 0.01 0.74 0.42 -0.55 8.24 8.86 2k2gA2 VAL 161 HA -0.04 0.41 0.86 -0.75 4.13 4.61 2k2gA2 VAL 161 HB 0.03 -0.13 -0.03 -0.04 2.12 1.96 2k2gA2 VAL 161 HG13 -0.42 -0.01 -0.12 -0.04 0.97 0.38 2k2gA2 VAL 161 HG23 0.07 0.01 -0.17 -0.04 0.95 0.82 2k2gA2 VAL 162 H -0.07 0.80 0.30 -0.55 8.24 8.71 2k2gA2 VAL 162 HA 0.10 -0.05 0.89 -0.75 4.13 4.32 2k2gA2 VAL 162 HB 0.16 0.14 0.03 -0.04 2.12 2.41 2k2gA2 VAL 162 HG13 0.15 -0.01 -0.13 -0.04 0.97 0.94 2k2gA2 VAL 162 HG23 0.07 -0.03 -0.26 -0.04 0.95 0.68 2k2gA2 PHE 163 H 0.35 0.15 0.10 -0.55 8.34 8.39 2k2gA2 PHE 163 HA 0.12 0.17 0.91 -0.75 4.62 5.07 2k2gA2 PHE 163 HB2 -0.03 0.24 -0.06 -0.04 3.15 3.27 2k2gA2 PHE 163 HB3 -0.01 -0.03 -0.08 -0.04 3.06 2.90 2k2gA2 PHE 163 HD2 -0.15 -0.03 -0.17 -0.04 7.28 6.89 2k2gA2 PHE 163 HE2 -0.43 0.00 -0.15 -0.04 7.38 6.76 2k2gA2 PHE 163 HZ -1.03 0.04 -0.11 -0.04 7.32 6.18 2k2gA2 ALA 164 H 0.20 0.52 0.31 -0.55 8.40 8.89 2k2gA2 ALA 164 HA 0.18 0.08 0.52 -0.75 4.34 4.36 2k2gA2 ALA 164 HB3 0.22 0.05 -0.01 -0.04 1.41 1.62 2k2gA2 ARG 165 H 0.17 0.30 0.23 -0.55 8.46 8.61 2k2gA2 ARG 165 HA 0.20 -0.09 0.88 -0.75 4.34 4.58 2k2gA2 ARG 165 HB2 0.14 0.04 -0.06 -0.04 1.90 1.97 2k2gA2 ARG 165 HB3 0.16 0.01 -0.22 -0.04 1.80 1.71 2k2gA2 ARG 165 HG2 0.12 -0.03 0.13 -0.04 1.67 1.85 2k2gA2 ARG 165 HG3 0.11 0.04 -0.16 -0.04 1.67 1.62 2k2gA2 ARG 165 HD2 0.11 0.06 -0.07 -0.04 3.22 3.27 2k2gA2 ARG 165 HD3 0.11 -0.03 -0.06 -0.04 3.22 3.21 2k2gA2 GLY 166 H 0.21 0.05 0.08 -0.55 8.43 8.22 2k2gA2 GLY 166 HA2 0.11 0.05 0.38 -0.51 4.01 4.03 2k2gA2 GLY 166 HA3 0.08 0.16 0.64 -0.51 4.01 4.39 2k2gA2 ALA 167 H 0.08 0.48 -0.10 -0.55 8.40 8.32 2k2gA2 ALA 167 HA -0.31 -0.07 0.73 -0.75 4.34 3.94 2k2gA2 ALA 167 HB3 -0.16 0.05 0.02 -0.04 1.41 1.28 2k2gA2 HIS 168 H -0.60 0.45 0.17 -0.55 8.41 7.89 2k2gA2 HIS 168 HA -0.13 0.08 0.37 -0.75 4.63 4.19 2k2gA2 HIS 168 HB2 -0.11 -0.03 0.03 -0.04 3.26 3.11 2k2gA2 HIS 168 HB3 -0.10 0.11 -0.35 -0.04 3.20 2.82 2k2gA2 HIS 168 HD2 -1.22 0.06 -0.28 -0.04 6.97 5.49 2k2gA2 HIS 168 HE1 -1.86 -0.04 -0.26 -0.04 7.75 5.55 2k2gA2 GLY 169 H -0.02 0.09 0.06 -0.55 8.43 8.01 2k2gA2 GLY 169 HA2 -0.08 -0.00 0.30 -0.51 4.01 3.72 2k2gA2 GLY 169 HA3 -0.29 0.07 0.32 -0.51 4.01 3.60 2k2gA2 ASP 170 H -0.17 0.22 0.19 -0.55 8.40 8.10 2k2gA2 ASP 170 HA -0.09 0.16 0.79 -0.75 4.63 4.74 2k2gA2 ASP 170 HB2 -0.03 0.01 -0.19 -0.04 2.71 2.46 2k2gA2 ASP 170 HB3 -0.01 0.00 -0.04 -0.04 2.70 2.61 2k2gA2 PHE 171 H 0.04 0.15 0.15 -0.55 8.34 8.12 2k2gA2 PHE 171 HA -0.06 0.01 0.32 -0.75 4.62 4.14 2k2gA2 PHE 171 HB2 -0.05 -0.06 -0.04 -0.04 3.15 2.96 2k2gA2 PHE 171 HB3 -0.07 0.14 -0.05 -0.04 3.06 3.04 2k2gA2 PHE 171 HD2 -0.04 0.01 0.09 -0.04 7.28 7.30 2k2gA2 PHE 171 HE2 -0.01 -0.01 0.03 -0.04 7.38 7.35 2k2gA2 PHE 171 HZ -0.01 -0.01 0.02 -0.04 7.32 7.28 2k2gA2 HIS 172 H -0.19 0.10 -0.67 -0.55 8.41 7.12 2k2gA2 HIS 172 HA -0.32 0.08 0.53 -0.75 4.63 4.17 2k2gA2 HIS 172 HB2 -0.19 0.13 -0.20 -0.04 3.26 2.96 2k2gA2 HIS 172 HB3 -0.55 -0.01 -0.16 -0.04 3.20 2.44 2k2gA2 HIS 172 HD2 -0.05 0.04 -0.12 -0.04 6.97 6.79 2k2gA2 HIS 172 HE1 0.05 0.03 -0.04 -0.04 7.75 7.75 2k2gA2 ALA 173 H -0.62 0.25 0.07 -0.55 8.40 7.56 2k2gA2 ALA 173 HA -1.02 -0.12 0.46 -0.75 4.34 2.92 2k2gA2 ALA 173 HB3 -0.29 0.10 0.01 -0.04 1.41 1.19 2k2gA2 PHE 174 H -0.76 0.04 -0.00 -0.55 8.34 7.07 2k2gA2 PHE 174 HA -0.04 0.05 0.42 -0.75 4.62 4.29 2k2gA2 PHE 174 HB2 0.01 0.00 -0.04 -0.04 3.15 3.07 2k2gA2 PHE 174 HB3 0.02 -0.00 0.05 -0.04 3.06 3.08 2k2gA2 PHE 174 HD2 -0.01 -0.04 -0.23 -0.04 7.28 6.96 2k2gA2 PHE 174 HE2 -0.34 0.10 -0.28 -0.04 7.38 6.81 2k2gA2 PHE 174 HZ -0.76 0.03 -0.53 -0.04 7.32 6.01 2k2gA2 ASP 175 H 0.18 0.11 0.17 -0.55 8.40 8.32 2k2gA2 ASP 175 HA 0.05 0.13 0.44 -0.75 4.63 4.50 2k2gA2 ASP 175 HB2 0.07 0.04 -0.04 -0.04 2.71 2.74 2k2gA2 ASP 175 HB3 0.05 0.00 0.06 -0.04 2.70 2.78 2k2gA2 GLY 176 H 0.14 -0.04 -0.27 -0.55 8.43 7.71 2k2gA2 GLY 176 HA2 0.09 -0.08 0.21 -0.51 4.01 3.72 2k2gA2 GLY 176 HA3 0.05 0.23 0.84 -0.51 4.01 4.63 2k2gA2 LYS 177 H 0.03 0.16 0.11 -0.55 8.42 8.16 2k2gA2 LYS 177 HA -0.01 0.04 0.50 -0.75 4.32 4.10 2k2gA2 LYS 177 HB2 -0.02 -0.04 -0.04 -0.04 1.87 1.74 2k2gA2 LYS 177 HB3 0.00 0.24 -0.10 -0.04 1.79 1.89 2k2gA2 LYS 177 HG2 0.02 -0.02 0.16 -0.04 1.46 1.59 2k2gA2 LYS 177 HG3 0.01 0.00 0.17 -0.04 1.46 1.60 2k2gA2 LYS 177 HD2 0.01 -0.01 0.05 -0.04 1.69 1.70 2k2gA2 LYS 177 HD3 -0.00 -0.03 0.01 -0.04 1.68 1.62 2k2gA2 LYS 177 HE2 0.02 -0.04 0.10 -0.04 2.99 3.02 2k2gA2 LYS 177 HE3 0.03 0.09 0.12 -0.04 2.99 3.19 2k2gA2 GLY 178 H -0.03 0.19 0.12 -0.55 8.43 8.17 2k2gA2 GLY 178 HA2 -0.03 -0.01 0.23 -0.51 4.01 3.69 2k2gA2 GLY 178 HA3 -0.01 0.18 0.77 -0.51 4.01 4.45 2k2gA2 GLY 179 H -0.01 0.10 0.06 -0.55 8.43 8.04 2k2gA2 GLY 179 HA2 -0.01 0.02 0.36 -0.51 4.01 3.87 2k2gA2 GLY 179 HA3 0.01 0.01 0.34 -0.51 4.01 3.86 2k2gA2 ILE 180 H 0.02 0.12 0.33 -0.55 8.25 8.17 2k2gA2 ILE 180 HA -0.00 0.07 0.64 -0.75 4.18 4.13 2k2gA2 ILE 180 HB 0.07 -0.02 0.10 -0.04 1.89 2.00 2k2gA2 ILE 180 HG12 0.04 0.05 0.04 -0.04 1.49 1.58 2k2gA2 ILE 180 HG13 0.05 -0.08 0.05 -0.04 1.21 1.19 2k2gA2 ILE 180 HG23 0.05 -0.05 0.02 -0.04 0.93 0.90 2k2gA2 ILE 180 HD13 0.12 0.00 0.04 -0.04 0.88 1.01 2k2gA2 LEU 181 H -0.02 0.10 0.23 -0.55 8.37 8.13 2k2gA2 LEU 181 HA -0.05 0.16 0.83 -0.75 4.35 4.53 2k2gA2 LEU 181 HB2 -0.02 0.04 0.03 -0.04 1.64 1.64 2k2gA2 LEU 181 HB3 -0.05 -0.08 0.06 -0.04 1.64 1.53 2k2gA2 LEU 181 HG -0.05 0.07 -0.17 -0.04 1.64 1.45 2k2gA2 LEU 181 HD13 -0.05 -0.01 -0.03 -0.04 0.93 0.79 2k2gA2 LEU 181 HD23 -0.08 0.05 -0.30 -0.04 0.89 0.53 2k2gA2 ALA 182 H -0.01 0.05 0.20 -0.55 8.40 8.10 2k2gA2 ALA 182 HA -0.09 0.08 0.77 -0.75 4.34 4.35 2k2gA2 ALA 182 HB3 -0.02 0.04 -0.01 -0.04 1.41 1.37 2k2gA2 HIS 183 H -0.17 0.09 0.20 -0.55 8.41 7.99 2k2gA2 HIS 183 HA 0.07 0.17 0.85 -0.75 4.63 4.96 2k2gA2 HIS 183 HB2 0.19 -0.10 0.01 -0.04 3.26 3.32 2k2gA2 HIS 183 HB3 -0.02 0.24 0.16 -0.04 3.20 3.55 2k2gA2 HIS 183 HD2 0.42 -0.03 0.07 -0.04 6.97 7.38 2k2gA2 HIS 183 HE1 0.53 0.07 -0.15 -0.04 7.75 8.16 2k2gA2 ALA 184 H -1.45 0.25 0.22 -0.55 8.40 6.87 2k2gA2 ALA 184 HA -0.18 0.08 0.49 -0.75 4.34 3.97 2k2gA2 ALA 184 HB3 -0.23 0.04 -0.06 -0.04 1.41 1.12 2k2gA2 PHE 185 H 0.05 0.29 0.20 -0.55 8.34 8.32 2k2gA2 PHE 185 HA -0.02 0.04 0.66 -0.75 4.62 4.54 2k2gA2 PHE 185 HB2 0.28 -0.05 -0.24 -0.04 3.15 3.09 2k2gA2 PHE 185 HB3 0.16 0.25 0.01 -0.04 3.06 3.44 2k2gA2 PHE 185 HD2 0.12 0.14 -0.10 -0.04 7.28 7.40 2k2gA2 PHE 185 HE2 0.03 -0.07 -0.02 -0.04 7.38 7.28 2k2gA2 PHE 185 HZ 0.03 -0.03 -0.01 -0.04 7.32 7.27 2k2gA2 GLY 186 H -0.99 0.07 0.11 -0.55 8.43 7.07 2k2gA2 GLY 186 HA2 -0.00 0.15 0.37 -0.51 4.01 4.02 2k2gA2 GLY 186 HA3 -0.25 0.00 0.32 -0.51 4.01 3.57 2k2gA2 PRO 187 HA 0.28 0.14 0.37 -0.51 4.44 4.72 2k2gA2 PRO 187 HB2 -0.16 -0.01 0.17 -0.04 2.28 2.23 2k2gA2 PRO 187 HB3 -0.44 0.06 0.11 -0.04 2.02 1.71 2k2gA2 PRO 187 HG2 -0.30 -0.01 -0.04 -0.04 2.03 1.64 2k2gA2 PRO 187 HG3 -0.86 0.06 0.04 -0.04 2.03 1.22 2k2gA2 PRO 187 HD2 -0.27 0.06 0.12 -0.04 3.68 3.55 2k2gA2 PRO 187 HD3 -0.63 0.19 0.15 -0.04 3.65 3.32 2k2gA2 GLY 188 H 0.28 0.47 -1.23 -0.55 8.43 7.41 2k2gA2 GLY 188 HA2 0.14 -0.04 0.27 -0.51 4.01 3.87 2k2gA2 GLY 188 HA3 0.36 0.03 0.14 -0.51 4.01 4.03 2k2gA2 SER 189 H 0.07 0.06 0.19 -0.55 8.46 8.23 2k2gA2 SER 189 HA 0.06 0.08 0.48 -0.75 4.49 4.36 2k2gA2 SER 189 HB2 0.03 -0.03 0.14 -0.04 3.95 4.05 2k2gA2 SER 189 HB3 0.03 -0.02 0.06 -0.04 3.93 3.95 2k2gA2 GLY 190 H 0.05 0.13 0.22 -0.55 8.43 8.28 2k2gA2 GLY 190 HA2 0.04 0.05 0.35 -0.51 4.01 3.95 2k2gA2 GLY 190 HA3 0.04 0.11 0.58 -0.51 4.01 4.23 2k2gA2 ILE 191 H 0.05 0.15 0.13 -0.55 8.25 8.02 2k2gA2 ILE 191 HA 0.11 0.03 0.28 -0.75 4.18 3.85 2k2gA2 ILE 191 HB 0.07 -0.03 0.11 -0.04 1.89 2.00 2k2gA2 ILE 191 HG12 0.23 0.07 0.03 -0.04 1.49 1.77 2k2gA2 ILE 191 HG13 0.24 0.03 0.08 -0.04 1.21 1.51 2k2gA2 ILE 191 HG23 0.02 0.00 -0.13 -0.04 0.93 0.78 2k2gA2 ILE 191 HD13 0.06 -0.02 0.01 -0.04 0.88 0.88 2k2gA2 GLY 192 H 0.06 -0.02 -1.53 -0.55 8.43 6.39 2k2gA2 GLY 192 HA2 -0.17 -0.01 0.22 -0.51 4.01 3.53 2k2gA2 GLY 192 HA3 0.04 -0.02 0.03 -0.51 4.01 3.55 2k2gA2 GLY 193 H 0.15 0.59 -0.06 -0.55 8.43 8.56 2k2gA2 GLY 193 HA2 0.32 0.22 0.37 -0.51 4.01 4.40 2k2gA2 GLY 193 HA3 0.20 -0.04 0.25 -0.51 4.01 3.91 2k2gA2 ASP 194 H 0.08 0.11 -0.20 -0.55 8.40 7.84 2k2gA2 ASP 194 HA -0.02 -0.08 0.39 -0.75 4.63 4.15 2k2gA2 ASP 194 HB2 0.14 0.22 0.01 -0.04 2.71 3.03 2k2gA2 ASP 194 HB3 0.00 -0.03 -0.02 -0.04 2.70 2.61 2k2gA2 ALA 195 H -0.05 -0.09 0.11 -0.55 8.40 7.82 2k2gA2 ALA 195 HA -0.08 0.03 0.43 -0.75 4.34 3.97 2k2gA2 ALA 195 HB3 0.09 -0.05 0.03 -0.04 1.41 1.45 2k2gA2 HIS 196 H 0.01 0.15 0.15 -0.55 8.41 8.17 2k2gA2 HIS 196 HA 0.02 0.24 0.99 -0.75 4.63 5.13 2k2gA2 HIS 196 HB2 -0.50 -0.11 0.02 -0.04 3.26 2.64 2k2gA2 HIS 196 HB3 -0.40 -0.05 -0.05 -0.04 3.20 2.65 2k2gA2 HIS 196 HD2 0.09 -0.18 -0.08 -0.04 6.97 6.75 2k2gA2 HIS 196 HE1 0.06 0.19 -0.07 -0.04 7.75 7.88 2k2gA2 PHE 197 H -0.02 0.76 0.30 -0.55 8.34 8.82 2k2gA2 PHE 197 HA -0.27 0.06 0.74 -0.75 4.62 4.40 2k2gA2 PHE 197 HB2 -1.70 -0.02 -0.00 -0.04 3.15 1.38 2k2gA2 PHE 197 HB3 -0.51 0.00 -0.09 -0.04 3.06 2.41 2k2gA2 PHE 197 HD2 -0.29 -0.01 -0.25 -0.04 7.28 6.68 2k2gA2 PHE 197 HE2 -0.10 0.01 -0.12 -0.04 7.38 7.13 2k2gA2 PHE 197 HZ -0.09 0.01 -0.08 -0.04 7.32 7.12 2k2gA2 ASP 198 H -0.38 0.14 0.17 -0.55 8.40 7.79 2k2gA2 ASP 198 HA -0.63 0.26 0.84 -0.75 4.63 4.35 2k2gA2 ASP 198 HB2 -0.68 -0.11 0.01 -0.04 2.71 1.89 2k2gA2 ASP 198 HB3 -2.27 0.05 -0.04 -0.04 2.70 0.40 2k2gA2 GLU 199 H 0.08 0.64 0.41 -0.55 8.60 9.19 2k2gA2 GLU 199 HA 0.70 0.16 0.79 -0.75 4.29 5.19 2k2gA2 GLU 199 HB2 0.28 0.01 -0.08 -0.04 2.09 2.25 2k2gA2 GLU 199 HB3 0.23 -0.01 -0.11 -0.04 1.99 2.06 2k2gA2 GLU 199 HG2 0.56 0.15 0.15 -0.04 2.34 3.16 2k2gA2 GLU 199 HG3 0.40 -0.05 -0.03 -0.04 2.34 2.62 2k2gA2 ASP 200 H 0.06 0.04 -0.06 -0.55 8.40 7.89 2k2gA2 ASP 200 HA 0.10 0.02 0.32 -0.75 4.63 4.32 2k2gA2 ASP 200 HB2 0.03 0.18 -0.42 -0.04 2.71 2.45 2k2gA2 ASP 200 HB3 0.07 -0.03 -0.01 -0.04 2.70 2.69 2k2gA2 GLU 201 H 0.03 -0.11 -1.20 -0.55 8.60 6.77 2k2gA2 GLU 201 HA -0.04 0.14 0.72 -0.75 4.29 4.36 2k2gA2 GLU 201 HB2 -0.49 0.02 -0.08 -0.04 2.09 1.50 2k2gA2 GLU 201 HB3 -0.28 -0.10 0.12 -0.04 1.99 1.69 2k2gA2 GLU 201 HG2 -0.17 0.04 -0.00 -0.04 2.34 2.17 2k2gA2 GLU 201 HG3 -0.08 -0.03 -0.09 -0.04 2.34 2.10 2k2gA2 PHE 202 H -0.07 0.11 0.14 -0.55 8.34 7.96 2k2gA2 PHE 202 HA -0.01 0.20 0.91 -0.75 4.62 4.97 2k2gA2 PHE 202 HB2 -0.04 0.04 0.04 -0.04 3.15 3.16 2k2gA2 PHE 202 HB3 -0.07 -0.07 0.15 -0.04 3.06 3.03 2k2gA2 PHE 202 HD2 0.03 -0.06 -0.11 -0.04 7.28 7.10 2k2gA2 PHE 202 HE2 0.06 -0.04 0.01 -0.04 7.38 7.37 2k2gA2 PHE 202 HZ 0.06 -0.03 0.03 -0.04 7.32 7.33 2k2gA2 TRP 203 H -0.30 0.22 0.14 -0.55 7.97 7.49 2k2gA2 TRP 203 HA -0.02 0.11 0.70 -0.75 4.62 4.66 2k2gA2 TRP 203 HB2 -0.19 0.04 0.02 -0.04 3.23 3.05 2k2gA2 TRP 203 HB3 -0.05 -0.09 0.01 -0.04 3.23 3.06 2k2gA2 TRP 203 HD1 -0.08 0.08 -0.01 -0.04 7.22 7.17 2k2gA2 TRP 203 HE1 0.05 0.01 0.02 -0.04 10.20 10.23 2k2gA2 TRP 203 HE3 0.06 -0.07 -0.07 -0.04 7.59 7.47 2k2gA2 TRP 203 HZ2 0.07 0.26 0.03 -0.04 7.44 7.75 2k2gA2 TRP 203 HZ3 0.11 -0.13 -0.67 -0.04 7.13 6.39 2k2gA2 TRP 203 HH2 0.09 0.10 -0.11 -0.04 7.19 7.23 2k2gA2 THR 204 H 0.28 0.20 0.09 -0.55 8.28 8.31 2k2gA2 THR 204 HA 0.13 0.13 0.58 -0.75 4.39 4.47 2k2gA2 THR 204 HB 0.21 -0.14 0.03 -0.04 4.32 4.38 2k2gA2 THR 204 HG23 0.22 0.02 -0.15 -0.04 1.22 1.26 2k2gA2 THR 205 H 0.12 0.23 0.05 -0.55 8.28 8.13 2k2gA2 THR 205 HA 0.14 0.03 0.51 -0.75 4.39 4.32 2k2gA2 THR 205 HB 0.09 0.03 0.22 -0.04 4.32 4.62 2k2gA2 THR 205 HG23 0.07 -0.01 0.05 -0.04 1.22 1.29 2k2gA2 HIS 206 H 0.18 0.49 -0.13 -0.55 8.41 8.40 2k2gA2 HIS 206 HA 0.03 0.12 0.63 -0.75 4.63 4.66 2k2gA2 HIS 206 HB2 0.06 -0.01 -0.31 -0.04 3.26 2.97 2k2gA2 HIS 206 HB3 0.08 0.02 -0.20 -0.04 3.20 3.05 2k2gA2 HIS 206 HD2 0.05 0.03 -0.04 -0.04 6.97 6.97 2k2gA2 HIS 206 HE1 0.01 -0.01 0.05 -0.04 7.75 7.76 2k2gA2 SER 207 H 0.11 0.01 0.19 -0.55 8.46 8.22 2k2gA2 SER 207 HA 0.06 -0.05 0.32 -0.75 4.49 4.06 2k2gA2 SER 207 HB2 -0.10 0.16 0.42 -0.04 3.95 4.39 2k2gA2 SER 207 HB3 -0.29 0.00 -0.05 -0.04 3.93 3.55 2k2gA2 GLY 208 H 0.20 0.08 -0.11 -0.55 8.43 8.05 2k2gA2 GLY 208 HA2 0.14 0.18 0.53 -0.51 4.01 4.35 2k2gA2 GLY 208 HA3 0.14 -0.04 0.29 -0.51 4.01 3.89 2k2gA2 GLY 209 H 0.10 0.08 0.06 -0.55 8.43 8.13 2k2gA2 GLY 209 HA2 -0.03 0.12 0.43 -0.51 4.01 4.02 2k2gA2 GLY 209 HA3 -0.03 0.07 0.48 -0.51 4.01 4.01 2k2gA2 THR 210 H -0.30 0.20 0.16 -0.55 8.28 7.79 2k2gA2 THR 210 HA -0.07 0.18 0.63 -0.75 4.39 4.37 2k2gA2 THR 210 HB -1.46 -0.06 -0.04 -0.04 4.32 2.72 2k2gA2 THR 210 HG23 -0.06 0.05 -0.09 -0.04 1.22 1.08 2k2gA2 ASN 211 H 0.16 0.26 0.09 -0.55 8.53 8.49 2k2gA2 ASN 211 HA 0.30 0.07 0.82 -0.75 4.76 5.19 2k2gA2 ASN 211 HB2 0.23 0.09 0.16 -0.04 2.88 3.32 2k2gA2 ASN 211 HB3 0.23 -0.18 0.06 -0.04 2.79 2.86 2k2gA2 ASN 211 HD21 0.01 0.04 0.02 -0.04 7.03 7.05 2k2gA2 ASN 211 HD22 -0.21 0.04 -0.08 -0.04 7.74 7.45 2k2gA2 LEU 212 H 0.48 0.20 0.11 -0.55 8.37 8.61 2k2gA2 LEU 212 HA 0.35 0.18 0.43 -0.75 4.35 4.55 2k2gA2 LEU 212 HB2 -0.32 0.04 0.01 -0.04 1.64 1.34 2k2gA2 LEU 212 HB3 0.10 -0.05 0.07 -0.04 1.64 1.72 2k2gA2 LEU 212 HG -0.05 0.02 0.00 -0.04 1.64 1.57 2k2gA2 LEU 212 HD13 -0.47 0.02 -0.06 -0.04 0.93 0.37 2k2gA2 LEU 212 HD23 -0.06 0.03 -0.24 -0.04 0.89 0.58 2k2gA2 PHE 213 H 0.31 0.03 -0.08 -0.55 8.34 8.04 2k2gA2 PHE 213 HA -0.04 0.17 0.42 -0.75 4.62 4.42 2k2gA2 PHE 213 HB2 0.02 -0.05 0.10 -0.04 3.15 3.18 2k2gA2 PHE 213 HB3 0.05 -0.02 0.08 -0.04 3.06 3.14 2k2gA2 PHE 213 HD2 -0.11 -0.05 -0.21 -0.04 7.28 6.87 2k2gA2 PHE 213 HE2 -0.99 -0.01 -0.07 -0.04 7.38 6.27 2k2gA2 PHE 213 HZ -0.37 0.13 -0.11 -0.04 7.32 6.93 2k2gA2 LEU 214 H 0.39 0.02 -0.12 -0.55 8.37 8.11 2k2gA2 LEU 214 HA 0.55 0.12 0.35 -0.75 4.35 4.62 2k2gA2 LEU 214 HB2 0.29 -0.09 0.06 -0.04 1.64 1.85 2k2gA2 LEU 214 HB3 0.41 0.14 -0.03 -0.04 1.64 2.12 2k2gA2 LEU 214 HG 0.58 0.05 0.03 -0.04 1.64 2.26 2k2gA2 LEU 214 HD13 0.18 -0.01 0.06 -0.04 0.93 1.13 2k2gA2 LEU 214 HD23 -0.04 0.03 -0.08 -0.04 0.89 0.76 2k2gA2 THR 215 H 0.24 0.20 -0.55 -0.55 8.28 7.63 2k2gA2 THR 215 HA 0.21 0.16 0.48 -0.75 4.39 4.48 2k2gA2 THR 215 HB 0.21 -0.04 -0.01 -0.04 4.32 4.44 2k2gA2 THR 215 HG23 0.22 -0.04 -0.01 -0.04 1.22 1.34 2k2gA2 ALA 216 H 0.04 0.40 -0.27 -0.55 8.40 8.03 2k2gA2 ALA 216 HA 0.01 -0.03 0.36 -0.75 4.34 3.93 2k2gA2 ALA 216 HB3 -0.33 0.05 0.11 -0.04 1.41 1.20 2k2gA2 VAL 217 H -0.07 0.34 -0.44 -0.55 8.24 7.52 2k2gA2 VAL 217 HA 0.18 0.03 0.33 -0.75 4.13 3.92 2k2gA2 VAL 217 HB 0.12 0.22 0.05 -0.04 2.12 2.47 2k2gA2 VAL 217 HG13 -0.10 -0.01 -0.11 -0.04 0.97 0.70 2k2gA2 VAL 217 HG23 -0.49 0.01 -0.00 -0.04 0.95 0.43 2k2gA2 HIS 218 H 0.21 0.24 -0.37 -0.55 8.41 7.94 2k2gA2 HIS 218 HA 0.13 0.03 0.39 -0.75 4.63 4.43 2k2gA2 HIS 218 HB2 0.10 0.19 0.10 -0.04 3.26 3.60 2k2gA2 HIS 218 HB3 0.10 0.06 0.23 -0.04 3.20 3.54 2k2gA2 HIS 218 HD2 0.08 -0.06 -0.02 -0.04 6.97 6.93 2k2gA2 HIS 218 HE1 0.09 -0.01 -0.14 -0.04 7.75 7.65 2k2gA2 GLU 219 H 0.11 0.61 0.03 -0.55 8.60 8.80 2k2gA2 GLU 219 HA -0.16 0.04 0.32 -0.75 4.29 3.73 2k2gA2 GLU 219 HB2 0.04 0.05 0.10 -0.04 2.09 2.23 2k2gA2 GLU 219 HB3 0.04 -0.02 -0.02 -0.04 1.99 1.95 2k2gA2 GLU 219 HG2 0.12 0.13 0.04 -0.04 2.34 2.59 2k2gA2 GLU 219 HG3 0.10 -0.08 -0.06 -0.04 2.34 2.26 2k2gA2 ILE 220 H -0.14 0.47 -0.27 -0.55 8.25 7.76 2k2gA2 ILE 220 HA -0.32 -0.02 0.34 -0.75 4.18 3.43 2k2gA2 ILE 220 HB -0.24 0.13 -0.00 -0.04 1.89 1.74 2k2gA2 ILE 220 HG12 -0.53 -0.07 -0.03 -0.04 1.49 0.81 2k2gA2 ILE 220 HG13 -0.36 0.06 0.05 -0.04 1.21 0.91 2k2gA2 ILE 220 HG23 -0.77 -0.02 -0.10 -0.04 0.93 0.00 2k2gA2 ILE 220 HD13 -1.05 -0.01 -0.14 -0.04 0.88 -0.36 2k2gA2 GLY 221 H -0.19 0.34 -0.48 -0.55 8.43 7.56 2k2gA2 GLY 221 HA2 -0.79 -0.04 0.33 -0.51 4.01 3.01 2k2gA2 GLY 221 HA3 -0.25 0.07 0.32 -0.51 4.01 3.63 2k2gA2 HIS 222 H -0.28 0.43 -0.21 -0.55 8.41 7.81 2k2gA2 HIS 222 HA -0.16 0.12 0.30 -0.75 4.63 4.13 2k2gA2 HIS 222 HB2 -0.26 0.15 0.09 -0.04 3.26 3.19 2k2gA2 HIS 222 HB3 -0.12 -0.05 -0.05 -0.04 3.20 2.94 2k2gA2 HIS 222 HD2 -0.79 0.05 -0.11 -0.04 6.97 6.07 2k2gA2 HIS 222 HE1 -0.56 -0.04 -0.05 -0.04 7.75 7.06 2k2gA2 SER 223 H -0.36 0.29 -0.36 -0.55 8.46 7.49 2k2gA2 SER 223 HA -1.21 -0.02 0.38 -0.75 4.49 2.89 2k2gA2 SER 223 HB2 -0.41 -0.03 0.12 -0.04 3.95 3.60 2k2gA2 SER 223 HB3 -0.46 0.13 0.09 -0.04 3.93 3.65 2k2gA2 LEU 224 H -0.46 0.50 -0.28 -0.55 8.37 7.59 2k2gA2 LEU 224 HA -0.20 0.05 0.45 -0.75 4.35 3.90 2k2gA2 LEU 224 HB2 -0.40 0.07 0.14 -0.04 1.64 1.41 2k2gA2 LEU 224 HB3 -0.21 -0.01 0.12 -0.04 1.64 1.50 2k2gA2 LEU 224 HG -0.69 0.26 0.01 -0.04 1.64 1.18 2k2gA2 LEU 224 HD13 -0.80 -0.03 -0.06 -0.04 0.93 0.01 2k2gA2 LEU 224 HD23 -0.22 -0.04 -0.17 -0.04 0.89 0.41 2k2gA2 GLY 225 H -0.09 0.42 -1.01 -0.55 8.43 7.21 2k2gA2 GLY 225 HA2 0.31 0.05 0.31 -0.51 4.01 4.18 2k2gA2 GLY 225 HA3 0.21 -0.10 0.41 -0.51 4.01 4.02 2k2gA2 LEU 226 H -0.14 0.17 -0.88 -0.55 8.37 6.98 2k2gA2 LEU 226 HA -0.04 0.05 0.57 -0.75 4.35 4.18 2k2gA2 LEU 226 HB2 -0.22 0.06 0.05 -0.04 1.64 1.49 2k2gA2 LEU 226 HB3 -0.20 -0.10 0.00 -0.04 1.64 1.31 2k2gA2 LEU 226 HG -0.00 0.12 -0.15 -0.04 1.64 1.56 2k2gA2 LEU 226 HD13 -0.02 0.01 -0.03 -0.04 0.93 0.85 2k2gA2 LEU 226 HD23 0.04 -0.06 -0.10 -0.04 0.89 0.73 2k2gA2 GLY 227 H -0.01 0.24 0.22 -0.55 8.43 8.34 2k2gA2 GLY 227 HA2 -0.12 0.01 0.41 -0.51 4.01 3.80 2k2gA2 GLY 227 HA3 -0.01 0.06 0.29 -0.51 4.01 3.83 2k2gA2 HIS 228 H -0.14 0.08 0.12 -0.55 8.41 7.92 2k2gA2 HIS 228 HA 0.02 0.01 0.40 -0.75 4.63 4.32 2k2gA2 HIS 228 HB2 0.08 0.03 0.04 -0.04 3.26 3.38 2k2gA2 HIS 228 HB3 0.08 -0.01 0.03 -0.04 3.20 3.26 2k2gA2 HIS 228 HD2 0.18 0.00 -0.04 -0.04 6.97 7.07 2k2gA2 HIS 228 HE1 -0.42 0.02 -0.09 -0.04 7.75 7.21 2k2gA2 SER 229 H 0.12 -0.00 0.02 -0.55 8.46 8.05 2k2gA2 SER 229 HA 0.07 0.27 0.77 -0.75 4.49 4.84 2k2gA2 SER 229 HB2 0.04 -0.11 0.11 -0.04 3.95 3.94 2k2gA2 SER 229 HB3 0.04 -0.03 0.17 -0.04 3.93 4.07 2k2gA2 SER 230 H 0.03 0.08 0.11 -0.55 8.46 8.13 2k2gA2 SER 230 HA 0.03 0.20 0.58 -0.75 4.49 4.54 2k2gA2 SER 230 HB2 -0.01 -0.14 0.14 -0.04 3.95 3.89 2k2gA2 SER 230 HB3 -0.01 0.06 0.03 -0.04 3.93 3.96 2k2gA2 ASP 231 H -0.02 0.03 0.03 -0.55 8.40 7.89 2k2gA2 ASP 231 HA -0.07 0.04 0.27 -0.75 4.63 4.12 2k2gA2 ASP 231 HB2 -0.25 -0.08 0.22 -0.04 2.71 2.56 2k2gA2 ASP 231 HB3 -0.11 0.25 0.32 -0.04 2.70 3.12 2k2gA2 PRO 232 HA -0.05 0.19 0.53 -0.51 4.44 4.60 2k2gA2 PRO 232 HB2 -0.01 0.09 0.16 -0.04 2.28 2.47 2k2gA2 PRO 232 HB3 -0.01 0.05 0.10 -0.04 2.02 2.12 2k2gA2 PRO 232 HG2 -0.00 0.02 -0.02 -0.04 2.03 1.99 2k2gA2 PRO 232 HG3 0.01 0.10 0.07 -0.04 2.03 2.16 2k2gA2 PRO 232 HD2 -0.01 0.12 0.02 -0.04 3.68 3.77 2k2gA2 PRO 232 HD3 -0.01 -0.12 0.15 -0.04 3.65 3.63 2k2gA2 LYS 233 H -0.13 0.44 -0.47 -0.55 8.42 7.71 2k2gA2 LYS 233 HA -0.07 0.10 0.22 -0.75 4.32 3.81 2k2gA2 LYS 233 HB2 -0.04 0.03 -0.04 -0.04 1.87 1.78 2k2gA2 LYS 233 HB3 -0.01 -0.06 -0.01 -0.04 1.79 1.67 2k2gA2 LYS 233 HG2 0.04 -0.05 0.05 -0.04 1.46 1.46 2k2gA2 LYS 233 HG3 0.11 0.02 0.04 -0.04 1.46 1.59 2k2gA2 LYS 233 HD2 -0.05 -0.00 0.03 -0.04 1.69 1.63 2k2gA2 LYS 233 HD3 -0.02 -0.02 0.03 -0.04 1.68 1.63 2k2gA2 LYS 233 HE2 0.05 -0.01 0.04 -0.04 2.99 3.03 2k2gA2 LYS 233 HE3 0.13 -0.02 0.05 -0.04 2.99 3.11 2k2gA2 ALA 234 H -0.04 -0.02 -0.49 -0.55 8.40 7.30 2k2gA2 ALA 234 HA -0.08 0.09 0.62 -0.75 4.34 4.21 2k2gA2 ALA 234 HB3 -0.01 0.03 0.00 -0.04 1.41 1.39 2k2gA2 VAL 235 H -0.26 0.15 0.16 -0.55 8.24 7.75 2k2gA2 VAL 235 HA -1.78 0.06 0.27 -0.75 4.13 1.93 2k2gA2 VAL 235 HB -0.45 -0.04 0.11 -0.04 2.12 1.70 2k2gA2 VAL 235 HG13 -0.01 0.00 -0.08 -0.04 0.97 0.84 2k2gA2 VAL 235 HG23 0.03 0.00 -0.01 -0.04 0.95 0.93 2k2gA2 MET 236 H -0.07 -0.24 -1.19 -0.55 8.47 6.43 2k2gA2 MET 236 HA 0.13 0.05 0.32 -0.75 4.52 4.27 2k2gA2 MET 236 HB2 -0.03 0.04 -0.03 -0.04 2.15 2.09 2k2gA2 MET 236 HB3 -0.06 -0.16 0.01 -0.04 2.03 1.78 2k2gA2 MET 236 HG2 -0.36 0.03 -0.13 -0.04 2.63 2.12 2k2gA2 MET 236 HG3 -1.24 -0.00 -0.08 -0.04 2.56 1.19 2k2gA2 MET 236 HE3 -0.20 0.00 -0.11 -0.04 2.10 1.75 2k2gA2 PHE 237 H 0.12 0.02 -0.06 -0.55 8.34 7.86 2k2gA2 PHE 237 HA -0.06 0.01 0.27 -0.75 4.62 4.09 2k2gA2 PHE 237 HB2 -0.02 -0.13 0.05 -0.04 3.15 3.02 2k2gA2 PHE 237 HB3 0.07 -0.01 -0.18 -0.04 3.06 2.89 2k2gA2 PHE 237 HD2 0.01 -0.01 -0.14 -0.04 7.28 7.10 2k2gA2 PHE 237 HE2 0.01 0.02 -0.02 -0.04 7.38 7.34 2k2gA2 PHE 237 HZ 0.00 -0.00 -0.00 -0.04 7.32 7.28 2k2gA2 PRO 238 HA -0.10 0.08 0.30 -0.51 4.44 4.21 2k2gA2 PRO 238 HB2 -0.21 -0.05 0.13 -0.04 2.28 2.10 2k2gA2 PRO 238 HB3 -0.14 0.02 0.15 -0.04 2.02 2.02 2k2gA2 PRO 238 HG2 -0.52 0.04 0.07 -0.04 2.03 1.58 2k2gA2 PRO 238 HG3 -0.30 0.06 0.10 -0.04 2.03 1.85 2k2gA2 PRO 238 HD2 -1.98 0.07 0.12 -0.04 3.68 1.85 2k2gA2 PRO 238 HD3 -0.54 0.16 0.15 -0.04 3.65 3.38 2k2gA2 THR 239 H -0.00 0.13 0.02 -0.55 8.28 7.88 2k2gA2 THR 239 HA 0.13 0.06 0.48 -0.75 4.39 4.31 2k2gA2 THR 239 HB 0.07 0.01 0.11 -0.04 4.32 4.46 2k2gA2 THR 239 HG23 -0.00 0.02 0.08 -0.04 1.22 1.28 2k2gA2 TYR 240 H 0.47 0.85 0.00 -0.55 8.29 9.06 2k2gA2 TYR 240 HA 0.16 0.03 0.27 -0.75 4.56 4.27 2k2gA2 TYR 240 HB2 0.07 -0.09 -0.21 -0.04 3.06 2.79 2k2gA2 TYR 240 HB3 0.17 0.26 -0.20 -0.04 2.98 3.16 2k2gA2 TYR 240 HD2 0.04 0.24 -0.05 -0.04 7.15 7.34 2k2gA2 TYR 240 HE2 -0.01 0.03 0.02 -0.04 6.85 6.85 2k2gA2 LYS 241 H -1.22 0.10 -0.21 -0.55 8.42 6.55 2k2gA2 LYS 241 HA -0.29 0.21 0.61 -0.75 4.32 4.10 2k2gA2 LYS 241 HB2 -0.59 0.03 -0.19 -0.04 1.87 1.07 2k2gA2 LYS 241 HB3 -1.17 -0.04 0.10 -0.04 1.79 0.64 2k2gA2 LYS 241 HG2 -0.33 -0.06 -0.01 -0.04 1.46 1.02 2k2gA2 LYS 241 HG3 -0.23 0.03 -0.02 -0.04 1.46 1.21 2k2gA2 LYS 241 HD2 -0.23 0.20 0.08 -0.04 1.69 1.69 2k2gA2 LYS 241 HD3 -0.21 -0.01 0.02 -0.04 1.68 1.44 2k2gA2 LYS 241 HE2 -0.06 -0.02 -0.05 -0.04 2.99 2.82 2k2gA2 LYS 241 HE3 -0.08 -0.01 -0.09 -0.04 2.99 2.77 2k2gA2 TYR 242 H -0.04 0.24 -0.26 -0.55 8.29 7.68 2k2gA2 TYR 242 HA -0.09 -0.06 0.36 -0.75 4.56 4.01 2k2gA2 TYR 242 HB2 -0.05 -0.02 0.09 -0.04 3.06 3.04 2k2gA2 TYR 242 HB3 -0.07 0.04 0.12 -0.04 2.98 3.03 2k2gA2 TYR 242 HD2 -0.03 -0.03 -0.03 -0.04 7.15 7.03 2k2gA2 TYR 242 HE2 -0.02 -0.01 -0.11 -0.04 6.85 6.67 2k2gA2 VAL 243 H -0.34 0.17 0.34 -0.55 8.24 7.86 2k2gA2 VAL 243 HA -0.42 0.06 0.55 -0.75 4.13 3.57 2k2gA2 VAL 243 HB -0.18 -0.16 0.04 -0.04 2.12 1.78 2k2gA2 VAL 243 HG13 -0.17 0.03 -0.36 -0.04 0.97 0.43 2k2gA2 VAL 243 HG23 -0.21 0.07 -0.16 -0.04 0.95 0.61 2k2gA2 ASP 244 H -0.22 0.15 0.08 -0.55 8.40 7.86 2k2gA2 ASP 244 HA -0.18 0.06 0.30 -0.75 4.63 4.06 2k2gA2 ASP 244 HB2 -0.13 0.01 0.04 -0.04 2.71 2.59 2k2gA2 ASP 244 HB3 -0.12 -0.17 0.17 -0.04 2.70 2.54 2k2gA2 ILE 245 H -0.15 0.12 0.16 -0.55 8.25 7.83 2k2gA2 ILE 245 HA -0.69 0.22 0.66 -0.75 4.18 3.62 2k2gA2 ILE 245 HB -0.95 0.08 0.06 -0.04 1.89 1.05 2k2gA2 ILE 245 HG12 -0.10 -0.10 0.15 -0.04 1.49 1.40 2k2gA2 ILE 245 HG13 -0.15 0.12 -0.14 -0.04 1.21 1.00 2k2gA2 ILE 245 HG23 -0.03 -0.01 0.04 -0.04 0.93 0.90 2k2gA2 ILE 245 HD13 0.08 0.01 0.02 -0.04 0.88 0.94 2k2gA2 ASN 246 H -0.14 0.02 0.06 -0.55 8.53 7.92 2k2gA2 ASN 246 HA -0.10 0.19 0.49 -0.75 4.76 4.59 2k2gA2 ASN 246 HB2 -0.05 -0.01 0.02 -0.04 2.88 2.79 2k2gA2 ASN 246 HB3 -0.03 0.09 0.09 -0.04 2.79 2.90 2k2gA2 ASN 246 HD21 0.01 0.07 0.02 -0.04 7.03 7.10 2k2gA2 ASN 246 HD22 0.04 -0.01 0.00 -0.04 7.74 7.73 2k2gA2 THR 247 H -0.12 -0.10 -0.68 -0.55 8.28 6.83 2k2gA2 THR 247 HA -0.06 0.23 0.62 -0.75 4.39 4.42 2k2gA2 THR 247 HB -0.09 0.07 0.05 -0.04 4.32 4.31 2k2gA2 THR 247 HG23 -0.07 -0.03 -0.10 -0.04 1.22 0.98 2k2gA2 PHE 248 H -0.05 0.08 -0.71 -0.55 8.34 7.11 2k2gA2 PHE 248 HA -0.11 0.02 0.35 -0.75 4.62 4.13 2k2gA2 PHE 248 HB2 -0.43 -0.05 0.15 -0.04 3.15 2.77 2k2gA2 PHE 248 HB3 -0.23 0.08 0.09 -0.04 3.06 2.96 2k2gA2 PHE 248 HD2 0.10 -0.02 -0.25 -0.04 7.28 7.08 2k2gA2 PHE 248 HE2 0.13 -0.02 -0.08 -0.04 7.38 7.37 2k2gA2 PHE 248 HZ -0.01 -0.01 -0.07 -0.04 7.32 7.18 2k2gA2 ARG 249 H -0.68 0.20 0.19 -0.55 8.46 7.62 2k2gA2 ARG 249 HA -0.07 0.08 0.69 -0.75 4.34 4.29 2k2gA2 ARG 249 HB2 -0.15 -0.02 0.01 -0.04 1.90 1.70 2k2gA2 ARG 249 HB3 -0.09 0.03 0.01 -0.04 1.80 1.71 2k2gA2 ARG 249 HG2 -0.02 0.07 -0.05 -0.04 1.67 1.63 2k2gA2 ARG 249 HG3 -0.07 0.16 -0.75 -0.04 1.67 0.96 2k2gA2 ARG 249 HD2 -0.04 -0.03 -0.04 -0.04 3.22 3.07 2k2gA2 ARG 249 HD3 -0.04 -0.03 -0.08 -0.04 3.22 3.04 2k2gA2 LEU 250 H -0.07 0.15 0.11 -0.55 8.37 8.02 2k2gA2 LEU 250 HA -0.11 0.08 0.63 -0.75 4.35 4.20 2k2gA2 LEU 250 HB2 -0.04 0.04 0.01 -0.04 1.64 1.61 2k2gA2 LEU 250 HB3 -0.07 -0.05 0.08 -0.04 1.64 1.56 2k2gA2 LEU 250 HG 0.10 -0.04 0.00 -0.04 1.64 1.66 2k2gA2 LEU 250 HD13 -0.14 0.03 -0.03 -0.04 0.93 0.75 2k2gA2 LEU 250 HD23 -0.01 -0.01 -0.08 -0.04 0.89 0.76 2k2gA2 SER 251 H -0.03 0.08 0.22 -0.55 8.46 8.18 2k2gA2 SER 251 HA -0.02 0.27 0.80 -0.75 4.49 4.78 2k2gA2 SER 251 HB2 0.01 0.04 0.20 -0.04 3.95 4.16 2k2gA2 SER 251 HB3 -0.00 -0.12 0.18 -0.04 3.93 3.94 2k2gA2 ALA 252 H -0.01 0.24 0.18 -0.55 8.40 8.26 2k2gA2 ALA 252 HA -0.01 0.16 0.44 -0.75 4.34 4.17 2k2gA2 ALA 252 HB3 -0.01 0.04 0.10 -0.04 1.41 1.50 2k2gA2 ASP 253 H -0.01 0.05 -0.22 -0.55 8.40 7.67 2k2gA2 ASP 253 HA -0.01 0.13 0.53 -0.75 4.63 4.53 2k2gA2 ASP 253 HB2 -0.02 0.14 -0.03 -0.04 2.71 2.77 2k2gA2 ASP 253 HB3 -0.02 -0.01 0.02 -0.04 2.70 2.65 2k2gA2 ASP 254 H -0.02 0.03 -0.22 -0.55 8.40 7.65 2k2gA2 ASP 254 HA -0.01 0.07 0.50 -0.75 4.63 4.44 2k2gA2 ASP 254 HB2 -0.07 0.15 0.26 -0.04 2.71 3.02 2k2gA2 ASP 254 HB3 -0.05 0.07 0.15 -0.04 2.70 2.83 2k2gA2 ILE 255 H -0.01 0.26 -0.41 -0.55 8.25 7.54 2k2gA2 ILE 255 HA 0.02 0.09 0.53 -0.75 4.18 4.06 2k2gA2 ILE 255 HB -0.01 0.04 0.10 -0.04 1.89 1.98 2k2gA2 ILE 255 HG12 -0.01 0.02 -0.02 -0.04 1.49 1.44 2k2gA2 ILE 255 HG13 -0.02 0.03 -0.07 -0.04 1.21 1.10 2k2gA2 ILE 255 HG23 0.00 0.01 -0.02 -0.04 0.93 0.87 2k2gA2 ILE 255 HD13 -0.02 -0.02 -0.18 -0.04 0.88 0.62 2k2gA2 ARG 256 H 0.01 0.17 -0.48 -0.55 8.46 7.61 2k2gA2 ARG 256 HA 0.02 0.08 0.45 -0.75 4.34 4.13 2k2gA2 ARG 256 HB2 0.01 0.17 0.21 -0.04 1.90 2.26 2k2gA2 ARG 256 HB3 0.02 -0.02 -0.01 -0.04 1.80 1.74 2k2gA2 ARG 256 HG2 0.00 0.14 0.10 -0.04 1.67 1.86 2k2gA2 ARG 256 HG3 0.00 -0.09 0.06 -0.04 1.67 1.60 2k2gA2 ARG 256 HD2 0.01 0.02 0.03 -0.04 3.22 3.24 2k2gA2 ARG 256 HD3 0.00 -0.02 -0.00 -0.04 3.22 3.16 2k2gA2 GLY 257 H 0.03 0.24 -0.15 -0.55 8.43 8.01 2k2gA2 GLY 257 HA2 0.04 0.07 0.38 -0.51 4.01 3.99 2k2gA2 GLY 257 HA3 0.06 0.02 0.28 -0.51 4.01 3.85 2k2gA2 ILE 258 H 0.09 0.23 -0.22 -0.55 8.25 7.80 2k2gA2 ILE 258 HA 0.12 0.13 0.49 -0.75 4.18 4.16 2k2gA2 ILE 258 HB 0.29 -0.01 0.11 -0.04 1.89 2.24 2k2gA2 ILE 258 HG12 0.34 0.03 -0.02 -0.04 1.49 1.80 2k2gA2 ILE 258 HG13 0.16 0.01 -0.15 -0.04 1.21 1.19 2k2gA2 ILE 258 HG23 0.09 0.01 0.09 -0.04 0.93 1.08 2k2gA2 ILE 258 HD13 0.21 -0.01 0.03 -0.04 0.88 1.07 2k2gA2 GLN 259 H 0.06 0.44 -0.11 -0.55 8.47 8.32 2k2gA2 GLN 259 HA 0.04 -0.00 0.38 -0.75 4.36 4.02 2k2gA2 GLN 259 HB2 0.02 0.15 0.17 -0.04 2.15 2.45 2k2gA2 GLN 259 HB3 -0.00 -0.08 0.08 -0.04 2.02 1.98 2k2gA2 GLN 259 HG2 0.02 0.02 0.18 -0.04 2.40 2.58 2k2gA2 GLN 259 HG3 -0.01 -0.09 0.03 -0.04 2.39 2.29 2k2gA2 GLN 259 HE21 0.01 -0.00 0.05 -0.04 6.97 6.98 2k2gA2 GLN 259 HE22 -0.03 0.07 -0.00 -0.04 7.69 7.69 2k2gA2 SER 260 H 0.06 0.17 -1.44 -0.55 8.46 6.71 2k2gA2 SER 260 HA 0.07 -0.05 0.30 -0.75 4.49 4.06 2k2gA2 SER 260 HB2 0.05 -0.02 0.16 -0.04 3.95 4.10 2k2gA2 SER 260 HB3 0.05 0.16 0.13 -0.04 3.93 4.23 2k2gA2 LEU 261 H 0.07 0.25 -0.87 -0.55 8.37 7.28 2k2gA2 LEU 261 HA 0.07 0.11 0.68 -0.75 4.35 4.46 2k2gA2 LEU 261 HB2 0.07 -0.00 0.06 -0.04 1.64 1.73 2k2gA2 LEU 261 HB3 0.06 -0.06 0.07 -0.04 1.64 1.66 2k2gA2 LEU 261 HG 0.04 0.01 -0.02 -0.04 1.64 1.62 2k2gA2 LEU 261 HD13 0.06 -0.02 0.03 -0.04 0.93 0.96 2k2gA2 LEU 261 HD23 0.02 -0.01 0.00 -0.04 0.89 0.86 2k2gA2 TYR 262 H 0.11 1.12 0.14 -0.55 8.29 9.11 2k2gA2 TYR 262 HA 0.02 0.02 0.34 -0.75 4.56 4.19 2k2gA2 TYR 262 HB2 0.02 -0.01 -0.29 -0.04 3.06 2.73 2k2gA2 TYR 262 HB3 0.01 0.11 0.26 -0.04 2.98 3.33 2k2gA2 TYR 262 HD2 0.01 0.01 0.07 -0.04 7.15 7.21 2k2gA2 TYR 262 HE2 0.01 -0.05 0.03 -0.04 6.85 6.80 2k2gA2 GLY 263 H 0.05 -0.01 -0.30 -0.55 8.43 7.62 2k2gA2 GLY 263 HA2 0.04 0.08 0.08 -0.51 4.01 3.70 2k2gA2 GLY 263 HA3 0.02 0.09 0.12 -0.51 4.01 3.73