============================================================================= 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 77.768 40.937 22.104 -99.200 -91.000 TRP 11 1.040 80.629 31.645 2.748 -99.200 -91.000 TRP6 11 1.020 80.450 30.079 4.553 -99.200 -91.000 HIS 14 0.900 77.595 39.968 -4.911 -99.200 -91.000 TYR 15 0.840 76.586 33.836 -7.808 -99.200 -91.000 TYR 18 0.840 69.768 24.760 -3.528 -99.200 -91.000 TYR 23 0.840 67.137 14.192 -2.316 -99.200 -91.000 TYR 34 0.840 56.716 22.152 -2.600 -99.200 -91.000 PHE 40 1.000 68.279 26.853 -0.408 -99.200 -91.000 TRP 43 1.040 67.159 31.859 5.049 -99.200 -91.000 TRP6 43 1.020 67.488 33.183 7.017 -99.200 -91.000 PHE 51 1.000 69.530 32.136 -0.812 -99.200 -91.000 PHE 65 1.000 69.272 15.375 3.461 -99.200 -91.000 HIS 70 0.900 80.451 13.033 9.193 -99.200 -91.000 PHE 73 1.000 86.500 12.183 15.810 -99.200 -91.000 HIS 74 0.900 79.851 17.005 15.015 -99.200 -91.000 PHE 76 1.000 75.553 12.591 11.721 -99.200 -91.000 HIS 85 0.900 78.178 18.304 10.745 -99.200 -91.000 PHE 87 1.000 84.145 22.568 10.472 -99.200 -91.000 HIS 98 0.900 79.073 16.892 6.047 -99.200 -91.000 PHE 99 1.000 70.197 18.981 6.226 -99.200 -91.000 PHE 104 1.000 60.433 7.399 11.896 -99.200 -91.000 TRP 105 1.040 65.403 13.097 9.822 -99.200 -91.000 TRP6 105 1.020 65.321 15.459 10.182 -99.200 -91.000 HIS 108 0.900 51.751 14.740 11.042 -99.200 -91.000 PHE 115 1.000 59.445 25.368 5.602 -99.200 -91.000 HIS 120 0.900 70.132 26.757 13.252 -99.200 -91.000 HIS 124 0.900 74.514 28.205 11.516 -99.200 -91.000 HIS 130 0.900 73.974 30.614 16.952 -99.200 -91.000 PHE 139 1.000 65.307 28.167 21.941 -99.200 -91.000 TYR 142 0.840 61.493 29.354 14.793 -99.200 -91.000 TYR 144 0.840 55.893 21.219 16.511 -99.200 -91.000 PHE 150 1.000 59.468 29.344 8.766 -99.200 -91.000 TYR 164 0.840 70.242 46.471 1.328 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k2gA4 MET 99 HA -0.05 -0.06 0.19 -0.75 4.52 3.85 2k2gA4 MET 99 HB2 0.07 0.01 0.09 -0.04 2.15 2.28 2k2gA4 MET 99 HB3 0.17 0.02 0.02 -0.04 2.03 2.20 2k2gA4 MET 99 HG2 0.04 -0.01 0.03 -0.04 2.63 2.65 2k2gA4 MET 99 HG3 0.02 -0.01 0.04 -0.04 2.56 2.57 2k2gA4 MET 99 HE3 0.08 -0.00 -0.01 -0.04 2.10 2.14 2k2gA4 PHE 100 H -0.40 0.11 0.11 -0.55 8.34 7.61 2k2gA4 PHE 100 HA 0.00 0.07 0.38 -0.75 4.62 4.32 2k2gA4 PHE 100 HB2 0.01 0.18 -0.12 -0.04 3.15 3.17 2k2gA4 PHE 100 HB3 0.00 0.02 0.19 -0.04 3.06 3.23 2k2gA4 PHE 100 HD2 0.01 0.03 -0.13 -0.04 7.28 7.15 2k2gA4 PHE 100 HE2 0.01 0.01 -0.01 -0.04 7.38 7.35 2k2gA4 PHE 100 HZ 0.02 -0.02 -0.03 -0.04 7.32 7.25 2k2gA4 ARG 101 H 0.00 0.09 -0.24 -0.55 8.46 7.76 2k2gA4 ARG 101 HA 0.05 0.16 0.46 -0.75 4.34 4.25 2k2gA4 ARG 101 HB2 0.01 -0.03 0.10 -0.04 1.90 1.94 2k2gA4 ARG 101 HB3 0.02 0.08 -0.01 -0.04 1.80 1.85 2k2gA4 ARG 101 HG2 -0.02 -0.04 0.00 -0.04 1.67 1.57 2k2gA4 ARG 101 HG3 -0.01 -0.01 -0.25 -0.04 1.67 1.37 2k2gA4 ARG 101 HD2 -0.02 -0.04 -0.03 -0.04 3.22 3.09 2k2gA4 ARG 101 HD3 -0.00 -0.03 -0.03 -0.04 3.22 3.12 2k2gA4 GLU 102 H 0.04 0.09 -0.48 -0.55 8.60 7.71 2k2gA4 GLU 102 HA 0.03 0.11 0.42 -0.75 4.29 4.09 2k2gA4 GLU 102 HB2 0.00 -0.05 0.06 -0.04 2.09 2.06 2k2gA4 GLU 102 HB3 0.00 0.16 -0.18 -0.04 1.99 1.93 2k2gA4 GLU 102 HG2 -0.02 -0.12 -0.14 -0.04 2.34 2.02 2k2gA4 GLU 102 HG3 -0.01 0.03 -0.24 -0.04 2.34 2.08 2k2gA4 MET 103 H 0.02 0.11 -0.01 -0.55 8.47 8.04 2k2gA4 MET 103 HA 0.02 0.06 0.48 -0.75 4.52 4.32 2k2gA4 MET 103 HB2 0.09 0.09 -0.24 -0.04 2.15 2.05 2k2gA4 MET 103 HB3 0.04 -0.02 0.08 -0.04 2.03 2.09 2k2gA4 MET 103 HG2 0.02 0.11 0.09 -0.04 2.63 2.82 2k2gA4 MET 103 HG3 0.05 -0.03 0.12 -0.04 2.56 2.66 2k2gA4 MET 103 HE3 0.02 -0.00 0.05 -0.04 2.10 2.12 2k2gA4 PRO 104 HA -0.01 0.02 0.34 -0.51 4.44 4.29 2k2gA4 PRO 104 HB2 -0.01 0.03 -0.02 -0.04 2.28 2.24 2k2gA4 PRO 104 HB3 -0.01 0.02 0.15 -0.04 2.02 2.13 2k2gA4 PRO 104 HG2 -0.01 0.04 0.04 -0.04 2.03 2.06 2k2gA4 PRO 104 HG3 -0.01 0.03 0.09 -0.04 2.03 2.10 2k2gA4 PRO 104 HD2 -0.01 0.15 0.06 -0.04 3.68 3.84 2k2gA4 PRO 104 HD3 0.00 -0.02 0.09 -0.04 3.65 3.68 2k2gA4 GLY 105 H -0.02 0.18 0.21 -0.55 8.43 8.26 2k2gA4 GLY 105 HA2 -0.03 0.00 0.29 -0.51 4.01 3.77 2k2gA4 GLY 105 HA3 -0.03 0.17 0.59 -0.51 4.01 4.24 2k2gA4 GLY 106 H -0.04 0.29 0.17 -0.55 8.43 8.30 2k2gA4 GLY 106 HA2 -0.03 0.09 0.53 -0.51 4.01 4.09 2k2gA4 GLY 106 HA3 -0.05 0.04 0.30 -0.51 4.01 3.79 2k2gA4 PRO 107 HA -0.05 0.01 0.39 -0.51 4.44 4.28 2k2gA4 PRO 107 HB2 -0.08 0.01 0.21 -0.04 2.28 2.39 2k2gA4 PRO 107 HB3 -0.05 0.04 0.13 -0.04 2.02 2.10 2k2gA4 PRO 107 HG2 -0.04 0.01 0.12 -0.04 2.03 2.07 2k2gA4 PRO 107 HG3 -0.03 0.03 0.12 -0.04 2.03 2.11 2k2gA4 PRO 107 HD2 -0.05 0.09 0.19 -0.04 3.68 3.87 2k2gA4 PRO 107 HD3 -0.04 0.11 0.22 -0.04 3.65 3.91 2k2gA4 VAL 108 H -0.05 0.06 0.29 -0.55 8.24 7.99 2k2gA4 VAL 108 HA -0.20 0.11 0.60 -0.75 4.13 3.89 2k2gA4 VAL 108 HB 0.02 0.00 0.26 -0.04 2.12 2.36 2k2gA4 VAL 108 HG13 -0.05 0.05 0.13 -0.04 0.97 1.06 2k2gA4 VAL 108 HG23 -0.00 0.00 0.00 -0.04 0.95 0.91 2k2gA4 TRP 109 H 0.08 0.22 0.23 -0.55 7.97 7.96 2k2gA4 TRP 109 HA -0.04 -0.04 0.50 -0.75 4.62 4.28 2k2gA4 TRP 109 HB2 -0.04 0.34 0.40 -0.04 3.23 3.90 2k2gA4 TRP 109 HB3 -0.05 -0.10 0.13 -0.04 3.23 3.16 2k2gA4 TRP 109 HD1 -0.04 -0.14 0.07 -0.04 7.22 7.08 2k2gA4 TRP 109 HE1 0.00 -0.08 0.04 -0.04 10.20 10.13 2k2gA4 TRP 109 HE3 -0.01 0.21 0.08 -0.04 7.59 7.82 2k2gA4 TRP 109 HZ2 0.04 -0.05 0.01 -0.04 7.44 7.41 2k2gA4 TRP 109 HZ3 0.04 -0.07 -0.03 -0.04 7.13 7.03 2k2gA4 TRP 109 HH2 0.08 0.06 0.03 -0.04 7.19 7.32 2k2gA4 ARG 110 H 0.12 0.13 0.15 -0.55 8.46 8.31 2k2gA4 ARG 110 HA -0.02 0.22 0.74 -0.75 4.34 4.52 2k2gA4 ARG 110 HB2 -0.00 0.03 0.08 -0.04 1.90 1.97 2k2gA4 ARG 110 HB3 -0.04 -0.06 0.19 -0.04 1.80 1.85 2k2gA4 ARG 110 HG2 -0.03 0.00 -0.00 -0.04 1.67 1.60 2k2gA4 ARG 110 HG3 0.01 0.11 -0.48 -0.04 1.67 1.26 2k2gA4 ARG 110 HD2 -0.01 -0.02 -0.04 -0.04 3.22 3.11 2k2gA4 ARG 110 HD3 -0.01 0.01 -0.06 -0.04 3.22 3.12 2k2gA4 LYS 111 H 0.01 0.20 -0.12 -0.55 8.42 7.95 2k2gA4 LYS 111 HA -0.05 0.12 0.84 -0.75 4.32 4.47 2k2gA4 LYS 111 HB2 -0.07 0.02 0.01 -0.04 1.87 1.80 2k2gA4 LYS 111 HB3 -0.28 0.11 -0.04 -0.04 1.79 1.53 2k2gA4 LYS 111 HG2 -0.02 0.02 0.02 -0.04 1.46 1.44 2k2gA4 LYS 111 HG3 -0.09 -0.00 0.04 -0.04 1.46 1.37 2k2gA4 LYS 111 HD2 0.04 0.07 -0.50 -0.04 1.69 1.27 2k2gA4 LYS 111 HD3 0.23 -0.05 -0.03 -0.04 1.68 1.79 2k2gA4 LYS 111 HE2 0.21 0.04 0.00 -0.04 2.99 3.20 2k2gA4 LYS 111 HE3 0.06 -0.00 -0.02 -0.04 2.99 2.98 2k2gA4 HIS 112 H 0.20 0.11 0.15 -0.55 8.41 8.32 2k2gA4 HIS 112 HA -0.11 0.16 0.49 -0.75 4.63 4.42 2k2gA4 HIS 112 HB2 0.01 -0.06 0.11 -0.04 3.26 3.29 2k2gA4 HIS 112 HB3 -0.03 0.07 0.04 -0.04 3.20 3.24 2k2gA4 HIS 112 HD2 -0.04 0.02 -0.01 -0.04 6.97 6.91 2k2gA4 HIS 112 HE1 -0.03 0.04 0.05 -0.04 7.75 7.76 2k2gA4 TYR 113 H -0.53 0.05 0.05 -0.55 8.29 7.31 2k2gA4 TYR 113 HA -0.26 0.08 0.89 -0.75 4.56 4.52 2k2gA4 TYR 113 HB2 -0.12 0.17 0.05 -0.04 3.06 3.12 2k2gA4 TYR 113 HB3 -0.09 0.01 -0.01 -0.04 2.98 2.84 2k2gA4 TYR 113 HD2 -0.05 0.01 -0.15 -0.04 7.15 6.92 2k2gA4 TYR 113 HE2 -0.04 0.00 0.01 -0.04 6.85 6.78 2k2gA4 ILE 114 H -0.26 0.24 0.07 -0.55 8.25 7.74 2k2gA4 ILE 114 HA -0.06 0.13 0.89 -0.75 4.18 4.38 2k2gA4 ILE 114 HB 0.07 -0.04 0.04 -0.04 1.89 1.91 2k2gA4 ILE 114 HG12 -0.25 -0.02 -0.31 -0.04 1.49 0.87 2k2gA4 ILE 114 HG13 -0.14 0.06 -0.17 -0.04 1.21 0.92 2k2gA4 ILE 114 HG23 -0.07 0.02 -0.12 -0.04 0.93 0.71 2k2gA4 ILE 114 HD13 -0.21 0.04 -0.34 -0.04 0.88 0.33 2k2gA4 THR 115 H 0.06 0.13 0.23 -0.55 8.28 8.15 2k2gA4 THR 115 HA 0.06 0.36 1.01 -0.75 4.39 5.07 2k2gA4 THR 115 HB -0.03 -0.00 0.06 -0.04 4.32 4.31 2k2gA4 THR 115 HG23 0.02 0.04 -0.05 -0.04 1.22 1.18 2k2gA4 TYR 116 H -0.15 0.50 0.28 -0.55 8.29 8.36 2k2gA4 TYR 116 HA 0.00 0.27 1.00 -0.75 4.56 5.08 2k2gA4 TYR 116 HB2 0.10 0.04 -0.01 -0.04 3.06 3.15 2k2gA4 TYR 116 HB3 0.05 0.03 -0.13 -0.04 2.98 2.89 2k2gA4 TYR 116 HD2 -0.11 0.02 -0.14 -0.04 7.15 6.87 2k2gA4 TYR 116 HE2 -0.15 0.00 -0.37 -0.04 6.85 6.29 2k2gA4 ARG 117 H 0.05 0.43 0.24 -0.55 8.46 8.62 2k2gA4 ARG 117 HA -0.15 0.17 0.88 -0.75 4.34 4.49 2k2gA4 ARG 117 HB2 -0.08 0.04 -0.19 -0.04 1.90 1.63 2k2gA4 ARG 117 HB3 -0.03 -0.09 0.01 -0.04 1.80 1.64 2k2gA4 ARG 117 HG2 -0.08 0.00 -0.07 -0.04 1.67 1.48 2k2gA4 ARG 117 HG3 -0.06 0.10 -0.18 -0.04 1.67 1.50 2k2gA4 ARG 117 HD2 -0.04 -0.13 -0.48 -0.04 3.22 2.53 2k2gA4 ARG 117 HD3 -0.05 0.08 -0.32 -0.04 3.22 2.90 2k2gA4 ILE 118 H -0.06 0.23 0.04 -0.55 8.25 7.91 2k2gA4 ILE 118 HA -0.06 0.42 1.03 -0.75 4.18 4.81 2k2gA4 ILE 118 HB -0.18 -0.02 0.13 -0.04 1.89 1.77 2k2gA4 ILE 118 HG12 0.13 0.04 -0.25 -0.04 1.49 1.37 2k2gA4 ILE 118 HG13 0.10 -0.02 -0.08 -0.04 1.21 1.17 2k2gA4 ILE 118 HG23 -0.23 0.00 -0.11 -0.04 0.93 0.55 2k2gA4 ILE 118 HD13 0.26 -0.00 -0.08 -0.04 0.88 1.01 2k2gA4 ASN 119 H -0.06 0.29 0.10 -0.55 8.53 8.31 2k2gA4 ASN 119 HA -0.06 0.03 0.35 -0.75 4.76 4.33 2k2gA4 ASN 119 HB2 -0.03 0.02 0.14 -0.04 2.88 2.98 2k2gA4 ASN 119 HB3 -0.03 -0.00 0.03 -0.04 2.79 2.74 2k2gA4 ASN 119 HD21 -0.02 0.02 0.02 -0.04 7.03 7.01 2k2gA4 ASN 119 HD22 -0.01 -0.03 -0.03 -0.04 7.74 7.63 2k2gA4 ASN 120 H -0.16 0.23 -0.09 -0.55 8.53 7.97 2k2gA4 ASN 120 HA -0.35 0.08 0.40 -0.75 4.76 4.13 2k2gA4 ASN 120 HB2 -0.05 0.19 -0.01 -0.04 2.88 2.97 2k2gA4 ASN 120 HB3 -0.04 -0.01 -0.12 -0.04 2.79 2.59 2k2gA4 ASN 120 HD21 0.02 0.09 0.08 -0.04 7.03 7.18 2k2gA4 ASN 120 HD22 0.06 -0.05 -0.02 -0.04 7.74 7.69 2k2gA4 TYR 121 H 0.00 0.08 0.04 -0.55 8.29 7.86 2k2gA4 TYR 121 HA -0.21 0.17 0.83 -0.75 4.56 4.59 2k2gA4 TYR 121 HB2 -0.21 -0.02 0.21 -0.04 3.06 3.00 2k2gA4 TYR 121 HB3 -0.56 0.02 0.16 -0.04 2.98 2.56 2k2gA4 TYR 121 HD2 -0.31 0.00 -0.01 -0.04 7.15 6.79 2k2gA4 TYR 121 HE2 -0.05 0.03 -0.08 -0.04 6.85 6.71 2k2gA4 THR 122 H -0.04 0.17 0.16 -0.55 8.28 8.01 2k2gA4 THR 122 HA 0.03 0.23 0.62 -0.75 4.39 4.52 2k2gA4 THR 122 HB 0.04 0.13 -0.24 -0.04 4.32 4.21 2k2gA4 THR 122 HG23 -0.18 -0.05 -0.11 -0.04 1.22 0.84 2k2gA4 PRO 123 HA -0.02 0.02 0.55 -0.51 4.44 4.49 2k2gA4 PRO 123 HB2 0.01 0.06 0.14 -0.04 2.28 2.45 2k2gA4 PRO 123 HB3 0.01 0.01 0.10 -0.04 2.02 2.11 2k2gA4 PRO 123 HG2 0.03 0.06 0.17 -0.04 2.03 2.25 2k2gA4 PRO 123 HG3 0.02 0.06 0.10 -0.04 2.03 2.17 2k2gA4 PRO 123 HD2 0.03 0.14 0.14 -0.04 3.68 3.95 2k2gA4 PRO 123 HD3 0.03 0.14 0.13 -0.04 3.65 3.91 2k2gA4 ASP 124 H -0.05 0.10 0.34 -0.55 8.40 8.25 2k2gA4 ASP 124 HA -0.01 0.11 0.49 -0.75 4.63 4.48 2k2gA4 ASP 124 HB2 -0.03 -0.06 -0.24 -0.04 2.71 2.34 2k2gA4 ASP 124 HB3 -0.06 -0.00 0.00 -0.04 2.70 2.60 2k2gA4 MET 125 H -0.09 0.17 0.27 -0.55 8.47 8.28 2k2gA4 MET 125 HA -0.05 0.20 0.80 -0.75 4.52 4.71 2k2gA4 MET 125 HB2 -0.13 0.02 -0.09 -0.04 2.15 1.91 2k2gA4 MET 125 HB3 -0.07 -0.07 0.01 -0.04 2.03 1.85 2k2gA4 MET 125 HG2 -0.06 0.21 -0.07 -0.04 2.63 2.67 2k2gA4 MET 125 HG3 -0.06 0.00 -0.41 -0.04 2.56 2.05 2k2gA4 MET 125 HE3 -0.04 0.01 -0.16 -0.04 2.10 1.88 2k2gA4 ASN 126 H -0.06 0.18 0.14 -0.55 8.53 8.24 2k2gA4 ASN 126 HA -0.10 0.10 0.48 -0.75 4.76 4.49 2k2gA4 ASN 126 HB2 -0.07 0.01 0.26 -0.04 2.88 3.04 2k2gA4 ASN 126 HB3 -0.09 -0.12 0.15 -0.04 2.79 2.69 2k2gA4 ASN 126 HD21 -0.05 -0.03 0.07 -0.04 7.03 6.98 2k2gA4 ASN 126 HD22 -0.04 0.10 0.05 -0.04 7.74 7.81 2k2gA4 ARG 127 H -0.18 0.25 0.34 -0.55 8.46 8.32 2k2gA4 ARG 127 HA -0.57 0.09 0.39 -0.75 4.34 3.50 2k2gA4 ARG 127 HB2 -0.27 0.00 0.11 -0.04 1.90 1.71 2k2gA4 ARG 127 HB3 -0.85 0.05 0.10 -0.04 1.80 1.05 2k2gA4 ARG 127 HG2 -0.20 -0.03 0.12 -0.04 1.67 1.52 2k2gA4 ARG 127 HG3 -0.17 0.05 0.24 -0.04 1.67 1.75 2k2gA4 ARG 127 HD2 -0.01 0.03 0.01 -0.04 3.22 3.22 2k2gA4 ARG 127 HD3 -0.06 0.00 0.06 -0.04 3.22 3.18 2k2gA4 GLU 128 H -0.18 0.05 -0.41 -0.55 8.60 7.52 2k2gA4 GLU 128 HA -0.12 0.17 0.57 -0.75 4.29 4.15 2k2gA4 GLU 128 HB2 -0.08 -0.03 0.09 -0.04 2.09 2.03 2k2gA4 GLU 128 HB3 -0.04 0.06 0.03 -0.04 1.99 2.00 2k2gA4 GLU 128 HG2 -0.05 0.08 0.03 -0.04 2.34 2.37 2k2gA4 GLU 128 HG3 -0.05 0.07 0.02 -0.04 2.34 2.33 2k2gA4 ASP 129 H -0.11 0.16 -0.08 -0.55 8.40 7.82 2k2gA4 ASP 129 HA 0.02 0.05 0.43 -0.75 4.63 4.37 2k2gA4 ASP 129 HB2 -0.06 0.11 0.13 -0.04 2.71 2.85 2k2gA4 ASP 129 HB3 0.00 -0.00 0.14 -0.04 2.70 2.80 2k2gA4 VAL 130 H -0.19 0.19 -0.85 -0.55 8.24 6.84 2k2gA4 VAL 130 HA -0.10 0.07 0.53 -0.75 4.13 3.87 2k2gA4 VAL 130 HB -0.50 0.21 0.06 -0.04 2.12 1.85 2k2gA4 VAL 130 HG13 -0.32 -0.00 -0.09 -0.04 0.97 0.51 2k2gA4 VAL 130 HG23 -0.31 0.01 -0.15 -0.04 0.95 0.45 2k2gA4 ASP 131 H -0.13 0.20 -0.14 -0.55 8.40 7.79 2k2gA4 ASP 131 HA 0.10 0.14 0.58 -0.75 4.63 4.69 2k2gA4 ASP 131 HB2 0.03 -0.01 0.19 -0.04 2.71 2.88 2k2gA4 ASP 131 HB3 0.11 0.02 0.05 -0.04 2.70 2.84 2k2gA4 TYR 132 H 0.13 0.85 0.17 -0.55 8.29 8.89 2k2gA4 TYR 132 HA 0.03 0.09 0.39 -0.75 4.56 4.31 2k2gA4 TYR 132 HB2 -0.01 0.05 0.09 -0.04 3.06 3.16 2k2gA4 TYR 132 HB3 0.01 -0.07 0.11 -0.04 2.98 2.98 2k2gA4 TYR 132 HD2 0.03 -0.01 -0.10 -0.04 7.15 7.03 2k2gA4 TYR 132 HE2 0.03 0.02 -0.04 -0.04 6.85 6.82 2k2gA4 ALA 133 H 0.19 0.29 -0.23 -0.55 8.40 8.10 2k2gA4 ALA 133 HA 0.19 0.05 0.34 -0.75 4.34 4.17 2k2gA4 ALA 133 HB3 0.17 0.03 0.03 -0.04 1.41 1.60 2k2gA4 ILE 134 H -0.02 0.20 -0.78 -0.55 8.25 7.09 2k2gA4 ILE 134 HA -0.30 0.04 0.47 -0.75 4.18 3.64 2k2gA4 ILE 134 HB 0.04 0.15 0.18 -0.04 1.89 2.23 2k2gA4 ILE 134 HG12 -0.07 -0.08 0.00 -0.04 1.49 1.30 2k2gA4 ILE 134 HG13 0.01 0.03 0.06 -0.04 1.21 1.27 2k2gA4 ILE 134 HG23 -0.00 -0.02 -0.09 -0.04 0.93 0.79 2k2gA4 ILE 134 HD13 -0.17 -0.02 -0.03 -0.04 0.88 0.62 2k2gA4 ARG 135 H -0.07 0.45 -0.22 -0.55 8.46 8.07 2k2gA4 ARG 135 HA 0.11 0.07 0.53 -0.75 4.34 4.30 2k2gA4 ARG 135 HB2 -0.14 0.10 0.26 -0.04 1.90 2.08 2k2gA4 ARG 135 HB3 -0.15 -0.03 -0.01 -0.04 1.80 1.58 2k2gA4 ARG 135 HG2 0.07 0.01 0.05 -0.04 1.67 1.76 2k2gA4 ARG 135 HG3 0.14 -0.00 -0.00 -0.04 1.67 1.76 2k2gA4 ARG 135 HD2 0.04 -0.04 -0.10 -0.04 3.22 3.09 2k2gA4 ARG 135 HD3 0.00 -0.01 -0.01 -0.04 3.22 3.16 2k2gA4 LYS 136 H -0.20 0.47 -0.10 -0.55 8.42 8.04 2k2gA4 LYS 136 HA -0.10 0.11 0.48 -0.75 4.32 4.05 2k2gA4 LYS 136 HB2 0.08 -0.01 0.08 -0.04 1.87 1.98 2k2gA4 LYS 136 HB3 0.18 0.01 0.04 -0.04 1.79 1.98 2k2gA4 LYS 136 HG2 -0.45 0.00 -0.05 -0.04 1.46 0.92 2k2gA4 LYS 136 HG3 -0.13 -0.08 -0.06 -0.04 1.46 1.16 2k2gA4 LYS 136 HD2 0.05 0.01 0.00 -0.04 1.69 1.71 2k2gA4 LYS 136 HD3 -0.04 0.03 0.02 -0.04 1.68 1.65 2k2gA4 LYS 136 HE2 -0.07 0.01 -0.04 -0.04 2.99 2.85 2k2gA4 LYS 136 HE3 0.14 -0.05 -0.03 -0.04 2.99 3.01 2k2gA4 ALA 137 H -0.32 0.16 -0.73 -0.55 8.40 6.96 2k2gA4 ALA 137 HA -0.68 0.09 0.59 -0.75 4.34 3.58 2k2gA4 ALA 137 HB3 -0.71 0.06 0.10 -0.04 1.41 0.82 2k2gA4 PHE 138 H -0.32 0.55 -0.01 -0.55 8.34 8.01 2k2gA4 PHE 138 HA -0.37 0.02 0.34 -0.75 4.62 3.86 2k2gA4 PHE 138 HB2 -0.19 0.12 0.14 -0.04 3.15 3.17 2k2gA4 PHE 138 HB3 -0.20 -0.02 0.07 -0.04 3.06 2.87 2k2gA4 PHE 138 HD2 -0.75 0.03 0.01 -0.04 7.28 6.53 2k2gA4 PHE 138 HE2 -0.68 -0.01 -0.08 -0.04 7.38 6.57 2k2gA4 PHE 138 HZ -0.52 -0.01 -0.10 -0.04 7.32 6.65 2k2gA4 GLN 139 H -0.07 0.13 -0.99 -0.55 8.47 6.99 2k2gA4 GLN 139 HA 0.07 0.07 0.46 -0.75 4.36 4.20 2k2gA4 GLN 139 HB2 -0.01 0.10 0.06 -0.04 2.15 2.26 2k2gA4 GLN 139 HB3 -0.04 0.17 -0.01 -0.04 2.02 2.11 2k2gA4 GLN 139 HG2 0.01 -0.01 -0.02 -0.04 2.40 2.34 2k2gA4 GLN 139 HG3 0.03 -0.03 -0.02 -0.04 2.39 2.32 2k2gA4 GLN 139 HE21 0.07 -0.01 -0.04 -0.04 6.97 6.96 2k2gA4 GLN 139 HE22 0.07 0.02 -0.03 -0.04 7.69 7.71 2k2gA4 VAL 140 H -0.21 0.38 -0.18 -0.55 8.24 7.67 2k2gA4 VAL 140 HA -0.14 0.04 0.37 -0.75 4.13 3.64 2k2gA4 VAL 140 HB -0.66 0.11 0.15 -0.04 2.12 1.68 2k2gA4 VAL 140 HG13 -0.46 -0.02 -0.09 -0.04 0.97 0.36 2k2gA4 VAL 140 HG23 -0.42 0.04 0.14 -0.04 0.95 0.67 2k2gA4 TRP 141 H -0.15 0.25 -0.36 -0.55 7.97 7.17 2k2gA4 TRP 141 HA 0.00 0.08 0.46 -0.75 4.62 4.41 2k2gA4 TRP 141 HB2 -0.36 0.07 0.05 -0.04 3.23 2.95 2k2gA4 TRP 141 HB3 0.03 0.02 -0.08 -0.04 3.23 3.16 2k2gA4 TRP 141 HD1 -0.44 0.00 -0.12 -0.04 7.22 6.63 2k2gA4 TRP 141 HE1 -0.22 -0.03 -0.00 -0.04 10.20 9.91 2k2gA4 TRP 141 HE3 0.02 0.03 -0.01 -0.04 7.59 7.59 2k2gA4 TRP 141 HZ2 -0.06 0.21 0.06 -0.04 7.44 7.60 2k2gA4 TRP 141 HZ3 0.01 -0.01 0.00 -0.04 7.13 7.09 2k2gA4 TRP 141 HH2 -0.04 -0.05 -0.00 -0.04 7.19 7.06 2k2gA4 SER 142 H 0.21 0.38 -0.07 -0.55 8.46 8.43 2k2gA4 SER 142 HA 0.35 0.11 0.46 -0.75 4.49 4.66 2k2gA4 SER 142 HB2 0.18 -0.01 0.10 -0.04 3.95 4.18 2k2gA4 SER 142 HB3 0.24 0.07 0.08 -0.04 3.93 4.29 2k2gA4 ASN 143 H 0.09 0.59 -0.36 -0.55 8.53 8.30 2k2gA4 ASN 143 HA 0.07 -0.02 0.36 -0.75 4.76 4.41 2k2gA4 ASN 143 HB2 0.01 0.18 0.09 -0.04 2.88 3.12 2k2gA4 ASN 143 HB3 0.03 -0.09 -0.00 -0.04 2.79 2.69 2k2gA4 ASN 143 HD21 0.05 0.00 0.02 -0.04 7.03 7.06 2k2gA4 ASN 143 HD22 0.03 -0.10 -0.03 -0.04 7.74 7.61 2k2gA4 VAL 144 H 0.12 0.30 -0.53 -0.55 8.24 7.58 2k2gA4 VAL 144 HA 0.10 0.14 0.79 -0.75 4.13 4.41 2k2gA4 VAL 144 HB 0.12 -0.11 0.20 -0.04 2.12 2.28 2k2gA4 VAL 144 HG13 0.04 -0.03 -0.08 -0.04 0.97 0.86 2k2gA4 VAL 144 HG23 0.09 0.08 0.07 -0.04 0.95 1.15 2k2gA4 THR 145 H 0.17 0.51 -0.27 -0.55 8.28 8.14 2k2gA4 THR 145 HA 0.15 0.08 0.65 -0.75 4.39 4.51 2k2gA4 THR 145 HB 0.16 -0.04 -0.02 -0.04 4.32 4.38 2k2gA4 THR 145 HG23 0.27 0.01 -0.20 -0.04 1.22 1.26 2k2gA4 PRO 146 HA 0.04 0.14 0.48 -0.51 4.44 4.60 2k2gA4 PRO 146 HB2 -0.04 -0.01 0.20 -0.04 2.28 2.39 2k2gA4 PRO 146 HB3 -0.01 0.01 0.09 -0.04 2.02 2.07 2k2gA4 PRO 146 HG2 -0.14 0.03 -0.04 -0.04 2.03 1.84 2k2gA4 PRO 146 HG3 -0.26 0.03 0.02 -0.04 2.03 1.79 2k2gA4 PRO 146 HD2 0.01 0.09 0.10 -0.04 3.68 3.83 2k2gA4 PRO 146 HD3 0.05 0.12 0.06 -0.04 3.65 3.85 2k2gA4 LEU 147 H 0.08 0.20 -0.94 -0.55 8.37 7.16 2k2gA4 LEU 147 HA -0.09 0.23 0.60 -0.75 4.35 4.33 2k2gA4 LEU 147 HB2 -0.05 -0.03 -0.06 -0.04 1.64 1.45 2k2gA4 LEU 147 HB3 -0.59 -0.10 0.14 -0.04 1.64 1.04 2k2gA4 LEU 147 HG 0.00 -0.11 -0.19 -0.04 1.64 1.29 2k2gA4 LEU 147 HD13 0.15 -0.01 -0.09 -0.04 0.93 0.93 2k2gA4 LEU 147 HD23 -0.13 0.02 0.01 -0.04 0.89 0.74 2k2gA4 LYS 148 H -0.49 0.19 0.09 -0.55 8.42 7.66 2k2gA4 LYS 148 HA -0.02 0.11 0.59 -0.75 4.32 4.24 2k2gA4 LYS 148 HB2 -0.04 -0.06 0.02 -0.04 1.87 1.74 2k2gA4 LYS 148 HB3 -0.04 -0.04 -0.04 -0.04 1.79 1.63 2k2gA4 LYS 148 HG2 0.01 0.12 0.09 -0.04 1.46 1.64 2k2gA4 LYS 148 HG3 -0.02 0.07 -0.59 -0.04 1.46 0.88 2k2gA4 LYS 148 HD2 -0.01 0.02 -0.08 -0.04 1.69 1.59 2k2gA4 LYS 148 HD3 -0.04 -0.08 -0.08 -0.04 1.68 1.45 2k2gA4 LYS 148 HE2 -0.02 -0.05 -0.04 -0.04 2.99 2.84 2k2gA4 LYS 148 HE3 -0.01 -0.04 -0.05 -0.04 2.99 2.84 2k2gA4 PHE 149 H 0.28 0.20 0.08 -0.55 8.34 8.35 2k2gA4 PHE 149 HA -0.05 0.35 0.94 -0.75 4.62 5.11 2k2gA4 PHE 149 HB2 -0.42 -0.04 0.15 -0.04 3.15 2.80 2k2gA4 PHE 149 HB3 -0.74 0.05 0.07 -0.04 3.06 2.41 2k2gA4 PHE 149 HD2 0.03 0.03 0.02 -0.04 7.28 7.33 2k2gA4 PHE 149 HE2 0.04 0.06 -0.10 -0.04 7.38 7.33 2k2gA4 PHE 149 HZ 0.04 0.05 -0.12 -0.04 7.32 7.25 2k2gA4 SER 150 H 0.07 0.35 0.28 -0.55 8.46 8.61 2k2gA4 SER 150 HA 0.09 0.15 0.83 -0.75 4.49 4.81 2k2gA4 SER 150 HB2 -0.06 -0.01 -0.07 -0.04 3.95 3.78 2k2gA4 SER 150 HB3 -0.06 0.01 -0.02 -0.04 3.93 3.82 2k2gA4 LYS 151 H -0.22 0.17 0.16 -0.55 8.42 7.98 2k2gA4 LYS 151 HA -0.66 0.22 1.00 -0.75 4.32 4.13 2k2gA4 LYS 151 HB2 -1.43 0.01 0.07 -0.04 1.87 0.47 2k2gA4 LYS 151 HB3 -0.33 -0.08 0.14 -0.04 1.79 1.49 2k2gA4 LYS 151 HG2 -0.21 -0.02 -0.34 -0.04 1.46 0.85 2k2gA4 LYS 151 HG3 -0.36 0.13 0.18 -0.04 1.46 1.37 2k2gA4 LYS 151 HD2 -0.11 -0.09 0.03 -0.04 1.69 1.48 2k2gA4 LYS 151 HD3 -0.22 -0.00 -0.01 -0.04 1.68 1.41 2k2gA4 LYS 151 HE2 -0.02 -0.01 -0.01 -0.04 2.99 2.91 2k2gA4 LYS 151 HE3 -0.05 0.00 -0.05 -0.04 2.99 2.85 2k2gA4 ILE 152 H -0.21 0.17 0.07 -0.55 8.25 7.73 2k2gA4 ILE 152 HA -0.10 0.08 0.67 -0.75 4.18 4.08 2k2gA4 ILE 152 HB -0.06 0.11 -0.03 -0.04 1.89 1.86 2k2gA4 ILE 152 HG12 -0.10 -0.10 0.01 -0.04 1.49 1.25 2k2gA4 ILE 152 HG13 -0.09 -0.04 -0.09 -0.04 1.21 0.94 2k2gA4 ILE 152 HG23 -0.07 -0.00 -0.05 -0.04 0.93 0.76 2k2gA4 ILE 152 HD13 -0.03 0.04 -0.16 -0.04 0.88 0.68 2k2gA4 ASN 153 H -0.06 0.13 0.16 -0.55 8.53 8.22 2k2gA4 ASN 153 HA -0.05 0.05 0.35 -0.75 4.76 4.36 2k2gA4 ASN 153 HB2 -0.03 -0.02 0.12 -0.04 2.88 2.90 2k2gA4 ASN 153 HB3 -0.03 0.00 0.04 -0.04 2.79 2.76 2k2gA4 ASN 153 HD21 -0.03 0.01 0.04 -0.04 7.03 7.01 2k2gA4 ASN 153 HD22 -0.03 0.01 0.03 -0.04 7.74 7.71 2k2gA4 THR 154 H -0.04 0.14 -0.14 -0.55 8.28 7.68 2k2gA4 THR 154 HA -0.03 0.14 0.54 -0.75 4.39 4.28 2k2gA4 THR 154 HB -0.02 0.10 -0.10 -0.04 4.32 4.26 2k2gA4 THR 154 HG23 -0.02 -0.01 -0.11 -0.04 1.22 1.03 2k2gA4 GLY 155 H -0.02 0.07 -0.02 -0.55 8.43 7.92 2k2gA4 GLY 155 HA2 -0.01 -0.08 0.37 -0.51 4.01 3.78 2k2gA4 GLY 155 HA3 -0.01 0.21 0.72 -0.51 4.01 4.42 2k2gA4 MET 156 H 0.00 0.05 0.09 -0.55 8.47 8.06 2k2gA4 MET 156 HA 0.00 -0.05 0.31 -0.75 4.52 4.03 2k2gA4 MET 156 HB2 0.01 -0.04 0.12 -0.04 2.15 2.20 2k2gA4 MET 156 HB3 0.02 0.01 0.02 -0.04 2.03 2.04 2k2gA4 MET 156 HG2 0.03 0.23 -0.17 -0.04 2.63 2.69 2k2gA4 MET 156 HG3 0.03 -0.10 0.06 -0.04 2.56 2.51 2k2gA4 MET 156 HE3 0.04 0.00 -0.02 -0.04 2.10 2.08 2k2gA4 ALA 157 H 0.01 0.03 0.07 -0.55 8.40 7.96 2k2gA4 ALA 157 HA 0.01 0.22 0.76 -0.75 4.34 4.58 2k2gA4 ALA 157 HB3 -0.01 0.01 -0.28 -0.04 1.41 1.09 2k2gA4 ASP 158 H 0.04 0.15 0.21 -0.55 8.40 8.25 2k2gA4 ASP 158 HA 0.07 0.08 0.52 -0.75 4.63 4.55 2k2gA4 ASP 158 HB2 0.01 0.10 0.28 -0.04 2.71 3.06 2k2gA4 ASP 158 HB3 -0.04 0.09 0.11 -0.04 2.70 2.81 2k2gA4 ILE 159 H 0.06 0.51 0.14 -0.55 8.25 8.41 2k2gA4 ILE 159 HA 0.04 0.14 0.78 -0.75 4.18 4.38 2k2gA4 ILE 159 HB -0.06 0.08 -0.18 -0.04 1.89 1.68 2k2gA4 ILE 159 HG12 0.03 -0.04 -0.21 -0.04 1.49 1.23 2k2gA4 ILE 159 HG13 -0.00 0.07 -0.01 -0.04 1.21 1.23 2k2gA4 ILE 159 HG23 0.13 -0.00 -0.02 -0.04 0.93 1.00 2k2gA4 ILE 159 HD13 -0.03 0.01 -0.06 -0.04 0.88 0.76 2k2gA4 LEU 160 H 0.03 0.17 0.06 -0.55 8.37 8.08 2k2gA4 LEU 160 HA 0.03 0.10 0.79 -0.75 4.35 4.51 2k2gA4 LEU 160 HB2 0.03 -0.01 0.10 -0.04 1.64 1.72 2k2gA4 LEU 160 HB3 0.02 0.02 0.01 -0.04 1.64 1.66 2k2gA4 LEU 160 HG 0.01 0.12 0.05 -0.04 1.64 1.78 2k2gA4 LEU 160 HD13 0.01 -0.02 -0.05 -0.04 0.93 0.83 2k2gA4 LEU 160 HD23 0.03 -0.01 -0.03 -0.04 0.89 0.84 2k2gA4 VAL 161 H 0.01 0.64 0.37 -0.55 8.24 8.71 2k2gA4 VAL 161 HA -0.07 0.40 0.90 -0.75 4.13 4.60 2k2gA4 VAL 161 HB -0.04 -0.09 0.04 -0.04 2.12 1.98 2k2gA4 VAL 161 HG13 -0.50 -0.01 -0.11 -0.04 0.97 0.31 2k2gA4 VAL 161 HG23 0.11 0.01 -0.17 -0.04 0.95 0.85 2k2gA4 VAL 162 H -0.13 0.60 0.31 -0.55 8.24 8.47 2k2gA4 VAL 162 HA 0.00 0.15 0.89 -0.75 4.13 4.42 2k2gA4 VAL 162 HB 0.16 0.02 0.03 -0.04 2.12 2.28 2k2gA4 VAL 162 HG13 0.07 0.01 -0.08 -0.04 0.97 0.94 2k2gA4 VAL 162 HG23 0.04 0.02 -0.29 -0.04 0.95 0.67 2k2gA4 PHE 163 H 0.33 0.31 0.21 -0.55 8.34 8.63 2k2gA4 PHE 163 HA 0.07 0.22 0.95 -0.75 4.62 5.11 2k2gA4 PHE 163 HB2 -0.04 0.07 -0.12 -0.04 3.15 3.01 2k2gA4 PHE 163 HB3 -0.07 -0.02 -0.07 -0.04 3.06 2.86 2k2gA4 PHE 163 HD2 -0.22 0.12 0.01 -0.04 7.28 7.14 2k2gA4 PHE 163 HE2 -0.46 0.02 -0.12 -0.04 7.38 6.78 2k2gA4 PHE 163 HZ -0.66 0.03 -0.11 -0.04 7.32 6.54 2k2gA4 ALA 164 H 0.18 0.57 0.36 -0.55 8.40 8.96 2k2gA4 ALA 164 HA 0.15 0.10 0.51 -0.75 4.34 4.34 2k2gA4 ALA 164 HB3 0.14 0.05 -0.10 -0.04 1.41 1.47 2k2gA4 ARG 165 H 0.15 0.29 0.16 -0.55 8.46 8.51 2k2gA4 ARG 165 HA 0.34 -0.08 0.96 -0.75 4.34 4.80 2k2gA4 ARG 165 HB2 0.16 0.03 -0.02 -0.04 1.90 2.03 2k2gA4 ARG 165 HB3 0.16 -0.00 -0.22 -0.04 1.80 1.70 2k2gA4 ARG 165 HG2 0.11 -0.03 0.12 -0.04 1.67 1.82 2k2gA4 ARG 165 HG3 0.10 0.03 -0.13 -0.04 1.67 1.63 2k2gA4 ARG 165 HD2 0.08 0.01 -0.03 -0.04 3.22 3.24 2k2gA4 ARG 165 HD3 0.10 0.04 -0.07 -0.04 3.22 3.25 2k2gA4 GLY 166 H 0.38 0.01 0.17 -0.55 8.43 8.43 2k2gA4 GLY 166 HA2 0.03 0.08 0.33 -0.51 4.01 3.95 2k2gA4 GLY 166 HA3 0.02 0.12 0.62 -0.51 4.01 4.25 2k2gA4 ALA 167 H -0.08 0.09 0.17 -0.55 8.40 8.04 2k2gA4 ALA 167 HA -0.26 -0.05 0.46 -0.75 4.34 3.74 2k2gA4 ALA 167 HB3 -0.08 0.02 0.11 -0.04 1.41 1.42 2k2gA4 HIS 168 H 0.10 0.13 0.01 -0.55 8.41 8.11 2k2gA4 HIS 168 HA -0.13 0.14 0.49 -0.75 4.63 4.38 2k2gA4 HIS 168 HB2 -0.21 -0.04 0.08 -0.04 3.26 3.05 2k2gA4 HIS 168 HB3 -0.23 0.14 -0.35 -0.04 3.20 2.72 2k2gA4 HIS 168 HD2 -0.86 0.05 -0.05 -0.04 6.97 6.06 2k2gA4 HIS 168 HE1 -0.06 -0.20 -0.36 -0.04 7.75 7.08 2k2gA4 GLY 169 H -0.62 0.10 0.03 -0.55 8.43 7.39 2k2gA4 GLY 169 HA2 -0.25 0.12 0.50 -0.51 4.01 3.87 2k2gA4 GLY 169 HA3 -0.37 -0.04 0.37 -0.51 4.01 3.46 2k2gA4 ASP 170 H -0.46 0.07 0.05 -0.55 8.40 7.52 2k2gA4 ASP 170 HA -0.06 0.04 0.28 -0.75 4.63 4.13 2k2gA4 ASP 170 HB2 0.10 0.03 -0.04 -0.04 2.71 2.77 2k2gA4 ASP 170 HB3 -0.02 0.03 0.03 -0.04 2.70 2.69 2k2gA4 PHE 171 H 0.20 0.12 0.07 -0.55 8.34 8.18 2k2gA4 PHE 171 HA 0.03 0.09 0.53 -0.75 4.62 4.52 2k2gA4 PHE 171 HB2 0.02 0.01 0.14 -0.04 3.15 3.27 2k2gA4 PHE 171 HB3 0.06 0.01 0.23 -0.04 3.06 3.32 2k2gA4 PHE 171 HD2 0.02 0.02 0.02 -0.04 7.28 7.30 2k2gA4 PHE 171 HE2 0.02 0.01 -0.02 -0.04 7.38 7.34 2k2gA4 PHE 171 HZ 0.02 0.00 -0.02 -0.04 7.32 7.28 2k2gA4 HIS 172 H 0.11 0.37 0.07 -0.55 8.41 8.41 2k2gA4 HIS 172 HA -0.00 0.14 0.44 -0.75 4.63 4.46 2k2gA4 HIS 172 HB2 0.34 0.05 -0.41 -0.04 3.26 3.20 2k2gA4 HIS 172 HB3 0.50 -0.03 -0.14 -0.04 3.20 3.49 2k2gA4 HIS 172 HD2 -0.11 0.10 0.04 -0.04 6.97 6.96 2k2gA4 HIS 172 HE1 0.07 -0.04 -0.02 -0.04 7.75 7.72 2k2gA4 ALA 173 H -0.24 0.05 0.04 -0.55 8.40 7.70 2k2gA4 ALA 173 HA -0.57 0.03 0.29 -0.75 4.34 3.34 2k2gA4 ALA 173 HB3 -0.21 0.01 -0.02 -0.04 1.41 1.14 2k2gA4 PHE 174 H -1.18 0.21 0.05 -0.55 8.34 6.87 2k2gA4 PHE 174 HA -0.04 0.10 0.43 -0.75 4.62 4.36 2k2gA4 PHE 174 HB2 -0.01 -0.10 0.05 -0.04 3.15 3.05 2k2gA4 PHE 174 HB3 -0.02 0.05 0.05 -0.04 3.06 3.10 2k2gA4 PHE 174 HD2 -0.10 -0.14 0.04 -0.04 7.28 7.04 2k2gA4 PHE 174 HE2 -0.23 0.02 -0.24 -0.04 7.38 6.89 2k2gA4 PHE 174 HZ -0.36 0.01 -0.27 -0.04 7.32 6.66 2k2gA4 ASP 175 H 0.15 0.14 0.16 -0.55 8.40 8.30 2k2gA4 ASP 175 HA 0.06 0.08 0.33 -0.75 4.63 4.34 2k2gA4 ASP 175 HB2 0.08 -0.02 0.11 -0.04 2.71 2.84 2k2gA4 ASP 175 HB3 0.06 0.08 -0.11 -0.04 2.70 2.70 2k2gA4 GLY 176 H 0.14 -0.02 -0.44 -0.55 8.43 7.56 2k2gA4 GLY 176 HA2 0.11 -0.05 0.15 -0.51 4.01 3.71 2k2gA4 GLY 176 HA3 0.07 0.20 0.78 -0.51 4.01 4.55 2k2gA4 LYS 177 H 0.05 0.13 0.07 -0.55 8.42 8.11 2k2gA4 LYS 177 HA 0.01 -0.01 0.36 -0.75 4.32 3.93 2k2gA4 LYS 177 HB2 0.03 0.07 0.15 -0.04 1.87 2.08 2k2gA4 LYS 177 HB3 0.02 -0.00 0.17 -0.04 1.79 1.93 2k2gA4 LYS 177 HG2 -0.01 0.02 -0.21 -0.04 1.46 1.21 2k2gA4 LYS 177 HG3 -0.01 -0.07 0.05 -0.04 1.46 1.39 2k2gA4 LYS 177 HD2 0.01 0.01 0.04 -0.04 1.69 1.71 2k2gA4 LYS 177 HD3 0.00 0.01 0.02 -0.04 1.68 1.66 2k2gA4 LYS 177 HE2 -0.02 -0.03 0.00 -0.04 2.99 2.89 2k2gA4 LYS 177 HE3 -0.03 0.00 0.00 -0.04 2.99 2.92 2k2gA4 GLY 178 H -0.02 0.15 0.20 -0.55 8.43 8.21 2k2gA4 GLY 178 HA2 -0.03 -0.02 0.23 -0.51 4.01 3.69 2k2gA4 GLY 178 HA3 -0.01 0.15 0.77 -0.51 4.01 4.42 2k2gA4 GLY 179 H -0.01 0.08 0.07 -0.55 8.43 8.03 2k2gA4 GLY 179 HA2 -0.00 0.00 0.34 -0.51 4.01 3.84 2k2gA4 GLY 179 HA3 0.01 -0.00 0.37 -0.51 4.01 3.88 2k2gA4 ILE 180 H 0.02 0.06 0.28 -0.55 8.25 8.06 2k2gA4 ILE 180 HA -0.02 0.06 0.60 -0.75 4.18 4.06 2k2gA4 ILE 180 HB 0.03 -0.05 0.10 -0.04 1.89 1.93 2k2gA4 ILE 180 HG12 0.03 0.05 0.05 -0.04 1.49 1.57 2k2gA4 ILE 180 HG13 0.05 -0.08 0.07 -0.04 1.21 1.20 2k2gA4 ILE 180 HG23 -0.05 -0.04 0.01 -0.04 0.93 0.80 2k2gA4 ILE 180 HD13 0.15 0.00 0.03 -0.04 0.88 1.02 2k2gA4 LEU 181 H -0.07 0.08 0.23 -0.55 8.37 8.07 2k2gA4 LEU 181 HA -0.08 0.18 0.83 -0.75 4.35 4.53 2k2gA4 LEU 181 HB2 -0.06 0.02 0.03 -0.04 1.64 1.60 2k2gA4 LEU 181 HB3 -0.10 -0.06 0.06 -0.04 1.64 1.50 2k2gA4 LEU 181 HG -0.06 0.05 -0.12 -0.04 1.64 1.47 2k2gA4 LEU 181 HD13 -0.06 -0.01 -0.03 -0.04 0.93 0.78 2k2gA4 LEU 181 HD23 -0.09 0.06 -0.33 -0.04 0.89 0.49 2k2gA4 ALA 182 H -0.11 0.05 0.21 -0.55 8.40 8.01 2k2gA4 ALA 182 HA -0.20 0.03 0.76 -0.75 4.34 4.17 2k2gA4 ALA 182 HB3 -0.25 0.03 -0.04 -0.04 1.41 1.11 2k2gA4 HIS 183 H -0.22 0.16 0.27 -0.55 8.41 8.07 2k2gA4 HIS 183 HA -0.15 0.13 0.85 -0.75 4.63 4.72 2k2gA4 HIS 183 HB2 -0.13 -0.04 0.01 -0.04 3.26 3.06 2k2gA4 HIS 183 HB3 -0.12 0.23 0.14 -0.04 3.20 3.40 2k2gA4 HIS 183 HD2 -0.35 0.10 -0.04 -0.04 6.97 6.64 2k2gA4 HIS 183 HE1 0.36 0.00 -0.34 -0.04 7.75 7.73 2k2gA4 ALA 184 H -0.78 0.25 0.22 -0.55 8.40 7.55 2k2gA4 ALA 184 HA 0.15 0.13 0.53 -0.75 4.34 4.39 2k2gA4 ALA 184 HB3 -0.08 0.03 -0.11 -0.04 1.41 1.21 2k2gA4 PHE 185 H 0.24 0.32 0.14 -0.55 8.34 8.49 2k2gA4 PHE 185 HA 0.08 0.03 0.73 -0.75 4.62 4.71 2k2gA4 PHE 185 HB2 0.30 -0.06 -0.32 -0.04 3.15 3.03 2k2gA4 PHE 185 HB3 0.19 0.17 -0.20 -0.04 3.06 3.18 2k2gA4 PHE 185 HD2 0.18 0.30 -0.12 -0.04 7.28 7.59 2k2gA4 PHE 185 HE2 0.09 -0.03 -0.02 -0.04 7.38 7.39 2k2gA4 PHE 185 HZ 0.06 -0.03 -0.01 -0.04 7.32 7.30 2k2gA4 GLY 186 H -0.75 0.03 0.11 -0.55 8.43 7.27 2k2gA4 GLY 186 HA2 0.01 0.08 0.32 -0.51 4.01 3.91 2k2gA4 GLY 186 HA3 -0.17 -0.02 0.37 -0.51 4.01 3.68 2k2gA4 PRO 187 HA 0.10 0.21 0.45 -0.51 4.44 4.69 2k2gA4 PRO 187 HB2 -0.53 -0.01 0.20 -0.04 2.28 1.91 2k2gA4 PRO 187 HB3 -0.03 0.11 0.17 -0.04 2.02 2.22 2k2gA4 PRO 187 HG2 -0.11 -0.02 -0.01 -0.04 2.03 1.85 2k2gA4 PRO 187 HG3 -0.05 0.05 0.10 -0.04 2.03 2.09 2k2gA4 PRO 187 HD2 -0.04 0.01 0.18 -0.04 3.68 3.79 2k2gA4 PRO 187 HD3 0.04 0.13 0.19 -0.04 3.65 3.96 2k2gA4 GLY 188 H 0.22 0.07 -1.21 -0.55 8.43 6.96 2k2gA4 GLY 188 HA2 0.03 -0.08 0.37 -0.51 4.01 3.81 2k2gA4 GLY 188 HA3 0.30 -0.06 0.25 -0.51 4.01 4.00 2k2gA4 SER 189 H -0.01 -0.02 0.17 -0.55 8.46 8.06 2k2gA4 SER 189 HA -0.01 0.20 0.52 -0.75 4.49 4.45 2k2gA4 SER 189 HB2 -0.02 -0.06 0.10 -0.04 3.95 3.93 2k2gA4 SER 189 HB3 -0.01 -0.09 0.11 -0.04 3.93 3.89 2k2gA4 GLY 190 H 0.03 0.12 0.13 -0.55 8.43 8.16 2k2gA4 GLY 190 HA2 0.02 0.04 0.33 -0.51 4.01 3.88 2k2gA4 GLY 190 HA3 0.00 0.06 0.47 -0.51 4.01 4.03 2k2gA4 ILE 191 H -0.00 0.14 0.13 -0.55 8.25 7.97 2k2gA4 ILE 191 HA 0.02 0.02 0.34 -0.75 4.18 3.80 2k2gA4 ILE 191 HB -0.00 0.00 0.15 -0.04 1.89 2.00 2k2gA4 ILE 191 HG12 0.03 0.00 0.00 -0.04 1.49 1.48 2k2gA4 ILE 191 HG13 0.07 0.01 0.15 -0.04 1.21 1.39 2k2gA4 ILE 191 HG23 -0.06 0.00 -0.10 -0.04 0.93 0.73 2k2gA4 ILE 191 HD13 -0.01 -0.00 0.02 -0.04 0.88 0.84 2k2gA4 GLY 192 H -0.07 0.02 -1.31 -0.55 8.43 6.53 2k2gA4 GLY 192 HA2 -0.72 -0.07 0.26 -0.51 4.01 2.98 2k2gA4 GLY 192 HA3 -0.31 0.03 0.14 -0.51 4.01 3.36 2k2gA4 GLY 193 H -0.02 0.75 0.05 -0.55 8.43 8.67 2k2gA4 GLY 193 HA2 0.28 0.14 0.42 -0.51 4.01 4.34 2k2gA4 GLY 193 HA3 0.22 0.10 0.24 -0.51 4.01 4.06 2k2gA4 ASP 194 H 0.03 0.15 0.05 -0.55 8.40 8.08 2k2gA4 ASP 194 HA -0.04 -0.12 0.43 -0.75 4.63 4.15 2k2gA4 ASP 194 HB2 0.08 0.01 0.18 -0.04 2.71 2.94 2k2gA4 ASP 194 HB3 0.05 0.02 0.07 -0.04 2.70 2.80 2k2gA4 ALA 195 H -0.06 -0.08 0.16 -0.55 8.40 7.87 2k2gA4 ALA 195 HA -0.09 0.01 0.46 -0.75 4.34 3.96 2k2gA4 ALA 195 HB3 0.06 -0.01 0.04 -0.04 1.41 1.45 2k2gA4 HIS 196 H -0.16 0.14 0.19 -0.55 8.41 8.03 2k2gA4 HIS 196 HA -0.03 0.22 1.02 -0.75 4.63 5.08 2k2gA4 HIS 196 HB2 -0.49 -0.09 0.06 -0.04 3.26 2.69 2k2gA4 HIS 196 HB3 -0.08 -0.02 -0.03 -0.04 3.20 3.03 2k2gA4 HIS 196 HD2 0.02 -0.06 -0.13 -0.04 6.97 6.75 2k2gA4 HIS 196 HE1 0.03 -0.10 -0.04 -0.04 7.75 7.60 2k2gA4 PHE 197 H -0.01 0.83 0.35 -0.55 8.34 8.96 2k2gA4 PHE 197 HA -0.25 0.06 0.81 -0.75 4.62 4.49 2k2gA4 PHE 197 HB2 -1.29 0.00 -0.01 -0.04 3.15 1.81 2k2gA4 PHE 197 HB3 -0.36 -0.01 -0.09 -0.04 3.06 2.56 2k2gA4 PHE 197 HD2 -0.38 -0.02 -0.22 -0.04 7.28 6.62 2k2gA4 PHE 197 HE2 -0.16 0.01 -0.12 -0.04 7.38 7.08 2k2gA4 PHE 197 HZ -0.14 0.01 -0.09 -0.04 7.32 7.06 2k2gA4 ASP 198 H -0.28 0.14 0.21 -0.55 8.40 7.92 2k2gA4 ASP 198 HA -0.73 0.21 0.77 -0.75 4.63 4.13 2k2gA4 ASP 198 HB2 -1.00 -0.08 0.01 -0.04 2.71 1.60 2k2gA4 ASP 198 HB3 -1.54 0.03 -0.01 -0.04 2.70 1.14 2k2gA4 GLU 199 H 0.10 0.99 0.46 -0.55 8.60 9.59 2k2gA4 GLU 199 HA 0.64 0.12 0.62 -0.75 4.29 4.92 2k2gA4 GLU 199 HB2 0.17 -0.03 -0.07 -0.04 2.09 2.12 2k2gA4 GLU 199 HB3 0.19 -0.01 -0.24 -0.04 1.99 1.88 2k2gA4 GLU 199 HG2 0.31 0.13 0.09 -0.04 2.34 2.82 2k2gA4 GLU 199 HG3 0.08 -0.07 -0.05 -0.04 2.34 2.27 2k2gA4 ASP 200 H 0.14 0.06 -0.01 -0.55 8.40 8.05 2k2gA4 ASP 200 HA 0.17 0.01 0.32 -0.75 4.63 4.38 2k2gA4 ASP 200 HB2 0.15 -0.02 0.03 -0.04 2.71 2.84 2k2gA4 ASP 200 HB3 0.31 -0.16 0.17 -0.04 2.70 2.97 2k2gA4 GLU 201 H 0.17 -0.04 -1.15 -0.55 8.60 7.02 2k2gA4 GLU 201 HA 0.03 0.10 0.68 -0.75 4.29 4.35 2k2gA4 GLU 201 HB2 -0.39 0.04 -0.10 -0.04 2.09 1.60 2k2gA4 GLU 201 HB3 -0.19 -0.10 0.11 -0.04 1.99 1.77 2k2gA4 GLU 201 HG2 -0.03 -0.03 -0.19 -0.04 2.34 2.05 2k2gA4 GLU 201 HG3 -0.02 -0.01 -0.16 -0.04 2.34 2.11 2k2gA4 PHE 202 H -0.01 0.10 0.12 -0.55 8.34 8.00 2k2gA4 PHE 202 HA 0.04 0.18 0.82 -0.75 4.62 4.91 2k2gA4 PHE 202 HB2 -0.03 0.03 0.08 -0.04 3.15 3.19 2k2gA4 PHE 202 HB3 -0.08 -0.07 0.18 -0.04 3.06 3.06 2k2gA4 PHE 202 HD2 0.02 -0.04 -0.09 -0.04 7.28 7.13 2k2gA4 PHE 202 HE2 0.04 -0.04 -0.02 -0.04 7.38 7.32 2k2gA4 PHE 202 HZ 0.04 -0.03 0.02 -0.04 7.32 7.31 2k2gA4 TRP 203 H -0.16 0.24 0.15 -0.55 7.97 7.65 2k2gA4 TRP 203 HA -0.04 0.10 0.75 -0.75 4.62 4.68 2k2gA4 TRP 203 HB2 -0.16 0.02 0.03 -0.04 3.23 3.08 2k2gA4 TRP 203 HB3 -0.06 -0.08 -0.05 -0.04 3.23 2.99 2k2gA4 TRP 203 HD1 -0.02 0.18 -0.04 -0.04 7.22 7.30 2k2gA4 TRP 203 HE1 0.03 0.20 0.13 -0.04 10.20 10.51 2k2gA4 TRP 203 HE3 0.06 -0.07 -0.09 -0.04 7.59 7.45 2k2gA4 TRP 203 HZ2 0.00 0.24 0.05 -0.04 7.44 7.69 2k2gA4 TRP 203 HZ3 0.11 -0.13 -0.47 -0.04 7.13 6.60 2k2gA4 TRP 203 HH2 0.05 0.03 -0.12 -0.04 7.19 7.11 2k2gA4 THR 204 H 0.24 0.26 0.13 -0.55 8.28 8.36 2k2gA4 THR 204 HA 0.06 0.07 0.59 -0.75 4.39 4.36 2k2gA4 THR 204 HB 0.19 -0.04 0.08 -0.04 4.32 4.51 2k2gA4 THR 204 HG23 0.17 0.00 -0.11 -0.04 1.22 1.25 2k2gA4 THR 205 H 0.09 0.17 0.07 -0.55 8.28 8.06 2k2gA4 THR 205 HA 0.14 0.04 0.43 -0.75 4.39 4.24 2k2gA4 THR 205 HB 0.07 0.02 0.22 -0.04 4.32 4.59 2k2gA4 THR 205 HG23 0.04 -0.01 0.03 -0.04 1.22 1.24 2k2gA4 HIS 206 H 0.18 1.24 0.11 -0.55 8.41 9.38 2k2gA4 HIS 206 HA 0.04 0.07 0.64 -0.75 4.63 4.63 2k2gA4 HIS 206 HB2 0.05 0.05 -0.27 -0.04 3.26 3.06 2k2gA4 HIS 206 HB3 0.08 -0.01 -0.20 -0.04 3.20 3.02 2k2gA4 HIS 206 HD2 0.02 0.01 0.08 -0.04 6.97 7.04 2k2gA4 HIS 206 HE1 0.04 0.06 -0.05 -0.04 7.75 7.76 2k2gA4 SER 207 H -0.83 0.13 0.06 -0.55 8.46 7.28 2k2gA4 SER 207 HA -0.09 0.06 0.34 -0.75 4.49 4.04 2k2gA4 SER 207 HB2 -0.27 -0.07 0.04 -0.04 3.95 3.61 2k2gA4 SER 207 HB3 -0.45 -0.01 0.19 -0.04 3.93 3.62 2k2gA4 GLY 208 H 0.10 0.37 0.17 -0.55 8.43 8.52 2k2gA4 GLY 208 HA2 0.09 0.13 0.62 -0.51 4.01 4.34 2k2gA4 GLY 208 HA3 0.15 -0.08 0.26 -0.51 4.01 3.83 2k2gA4 GLY 209 H 0.12 0.07 0.08 -0.55 8.43 8.16 2k2gA4 GLY 209 HA2 -0.01 0.08 0.40 -0.51 4.01 3.96 2k2gA4 GLY 209 HA3 0.02 0.02 0.47 -0.51 4.01 4.01 2k2gA4 THR 210 H -0.20 0.18 0.21 -0.55 8.28 7.91 2k2gA4 THR 210 HA -0.08 0.16 0.67 -0.75 4.39 4.40 2k2gA4 THR 210 HB -1.18 -0.04 0.03 -0.04 4.32 3.09 2k2gA4 THR 210 HG23 -0.23 0.01 -0.14 -0.04 1.22 0.83 2k2gA4 ASN 211 H 0.13 0.23 0.10 -0.55 8.53 8.44 2k2gA4 ASN 211 HA 0.24 0.14 0.82 -0.75 4.76 5.20 2k2gA4 ASN 211 HB2 0.21 -0.22 0.04 -0.04 2.88 2.87 2k2gA4 ASN 211 HB3 0.15 0.12 -0.01 -0.04 2.79 3.01 2k2gA4 ASN 211 HD21 0.25 -0.14 0.31 -0.04 7.03 7.40 2k2gA4 ASN 211 HD22 0.20 0.15 0.02 -0.04 7.74 8.08 2k2gA4 LEU 212 H 0.40 0.24 0.10 -0.55 8.37 8.56 2k2gA4 LEU 212 HA 0.46 0.17 0.42 -0.75 4.35 4.65 2k2gA4 LEU 212 HB2 0.28 0.02 0.02 -0.04 1.64 1.92 2k2gA4 LEU 212 HB3 0.17 -0.01 -0.01 -0.04 1.64 1.76 2k2gA4 LEU 212 HG 0.12 -0.00 -0.00 -0.04 1.64 1.71 2k2gA4 LEU 212 HD13 -0.32 0.02 -0.06 -0.04 0.93 0.53 2k2gA4 LEU 212 HD23 -0.08 0.01 -0.06 -0.04 0.89 0.72 2k2gA4 PHE 213 H 0.32 0.03 -0.16 -0.55 8.34 7.98 2k2gA4 PHE 213 HA -0.01 0.15 0.39 -0.75 4.62 4.41 2k2gA4 PHE 213 HB2 0.03 -0.05 0.09 -0.04 3.15 3.18 2k2gA4 PHE 213 HB3 0.06 -0.02 0.07 -0.04 3.06 3.13 2k2gA4 PHE 213 HD2 -0.07 -0.04 -0.21 -0.04 7.28 6.92 2k2gA4 PHE 213 HE2 -0.96 -0.00 -0.06 -0.04 7.38 6.31 2k2gA4 PHE 213 HZ -0.37 0.14 -0.09 -0.04 7.32 6.96 2k2gA4 LEU 214 H 0.39 0.03 -0.14 -0.55 8.37 8.11 2k2gA4 LEU 214 HA 0.57 0.10 0.35 -0.75 4.35 4.61 2k2gA4 LEU 214 HB2 0.29 -0.07 0.07 -0.04 1.64 1.90 2k2gA4 LEU 214 HB3 0.44 0.13 -0.04 -0.04 1.64 2.13 2k2gA4 LEU 214 HG 0.57 0.03 0.04 -0.04 1.64 2.24 2k2gA4 LEU 214 HD13 0.16 0.00 0.06 -0.04 0.93 1.12 2k2gA4 LEU 214 HD23 -0.04 -0.00 -0.01 -0.04 0.89 0.80 2k2gA4 THR 215 H 0.26 0.23 -0.43 -0.55 8.28 7.79 2k2gA4 THR 215 HA 0.19 0.12 0.36 -0.75 4.39 4.32 2k2gA4 THR 215 HB 0.27 -0.02 0.09 -0.04 4.32 4.62 2k2gA4 THR 215 HG23 0.04 -0.00 -0.10 -0.04 1.22 1.12 2k2gA4 ALA 216 H 0.07 0.45 -0.32 -0.55 8.40 8.06 2k2gA4 ALA 216 HA 0.05 -0.02 0.34 -0.75 4.34 3.95 2k2gA4 ALA 216 HB3 -0.30 0.04 0.13 -0.04 1.41 1.24 2k2gA4 VAL 217 H -0.17 0.41 -0.12 -0.55 8.24 7.81 2k2gA4 VAL 217 HA 0.17 -0.02 0.26 -0.75 4.13 3.79 2k2gA4 VAL 217 HB 0.07 0.23 0.03 -0.04 2.12 2.42 2k2gA4 VAL 217 HG13 -0.19 -0.02 -0.08 -0.04 0.97 0.65 2k2gA4 VAL 217 HG23 -0.50 0.02 0.05 -0.04 0.95 0.47 2k2gA4 HIS 218 H 0.18 0.31 -0.86 -0.55 8.41 7.50 2k2gA4 HIS 218 HA 0.15 0.01 0.45 -0.75 4.63 4.49 2k2gA4 HIS 218 HB2 0.06 0.09 0.13 -0.04 3.26 3.50 2k2gA4 HIS 218 HB3 -0.04 0.01 0.18 -0.04 3.20 3.31 2k2gA4 HIS 218 HD2 0.02 0.13 0.06 -0.04 6.97 7.14 2k2gA4 HIS 218 HE1 0.30 -0.04 -0.07 -0.04 7.75 7.89 2k2gA4 GLU 219 H 0.06 0.48 0.16 -0.55 8.60 8.75 2k2gA4 GLU 219 HA -0.13 0.05 0.38 -0.75 4.29 3.84 2k2gA4 GLU 219 HB2 0.02 0.03 0.10 -0.04 2.09 2.19 2k2gA4 GLU 219 HB3 -0.01 -0.02 -0.00 -0.04 1.99 1.92 2k2gA4 GLU 219 HG2 -0.66 -0.07 -0.01 -0.04 2.34 1.56 2k2gA4 GLU 219 HG3 -0.29 0.08 0.05 -0.04 2.34 2.13 2k2gA4 ILE 220 H 0.04 0.58 -0.48 -0.55 8.25 7.84 2k2gA4 ILE 220 HA -0.12 0.09 0.50 -0.75 4.18 3.90 2k2gA4 ILE 220 HB 0.15 0.04 -0.09 -0.04 1.89 1.95 2k2gA4 ILE 220 HG12 -0.60 -0.02 -0.13 -0.04 1.49 0.70 2k2gA4 ILE 220 HG13 -0.21 0.11 -0.14 -0.04 1.21 0.92 2k2gA4 ILE 220 HG23 -0.43 -0.02 -0.14 -0.04 0.93 0.30 2k2gA4 ILE 220 HD13 -0.69 -0.04 -0.31 -0.04 0.88 -0.20 2k2gA4 GLY 221 H 0.11 0.51 -0.16 -0.55 8.43 8.35 2k2gA4 GLY 221 HA2 -1.28 -0.02 0.40 -0.51 4.01 2.60 2k2gA4 GLY 221 HA3 -0.11 0.10 0.37 -0.51 4.01 3.85 2k2gA4 HIS 222 H 0.19 0.45 -0.38 -0.55 8.41 8.12 2k2gA4 HIS 222 HA -0.01 -0.10 0.36 -0.75 4.63 4.14 2k2gA4 HIS 222 HB2 0.03 0.13 0.00 -0.04 3.26 3.38 2k2gA4 HIS 222 HB3 0.06 0.04 -0.05 -0.04 3.20 3.20 2k2gA4 HIS 222 HD2 0.17 0.02 -0.03 -0.04 6.97 7.08 2k2gA4 HIS 222 HE1 0.23 -0.06 -0.09 -0.04 7.75 7.78 2k2gA4 SER 223 H -0.15 0.32 -0.77 -0.55 8.46 7.31 2k2gA4 SER 223 HA -0.45 -0.00 0.27 -0.75 4.49 3.55 2k2gA4 SER 223 HB2 -0.23 -0.12 -0.03 -0.04 3.95 3.53 2k2gA4 SER 223 HB3 -0.16 -0.01 0.14 -0.04 3.93 3.86 2k2gA4 LEU 224 H -0.25 0.20 -0.31 -0.55 8.37 7.47 2k2gA4 LEU 224 HA -0.08 0.06 0.57 -0.75 4.35 4.15 2k2gA4 LEU 224 HB2 -0.12 -0.08 0.07 -0.04 1.64 1.47 2k2gA4 LEU 224 HB3 -0.04 0.05 0.01 -0.04 1.64 1.62 2k2gA4 LEU 224 HG -0.28 0.03 0.04 -0.04 1.64 1.40 2k2gA4 LEU 224 HD13 -0.12 -0.01 -0.02 -0.04 0.93 0.74 2k2gA4 LEU 224 HD23 -0.11 -0.01 -0.17 -0.04 0.89 0.56 2k2gA4 GLY 225 H -0.08 0.06 0.03 -0.55 8.43 7.90 2k2gA4 GLY 225 HA2 0.03 0.07 0.25 -0.51 4.01 3.84 2k2gA4 GLY 225 HA3 0.12 0.15 0.86 -0.51 4.01 4.63 2k2gA4 LEU 226 H -0.12 0.15 0.08 -0.55 8.37 7.93 2k2gA4 LEU 226 HA -0.02 0.11 0.58 -0.75 4.35 4.26 2k2gA4 LEU 226 HB2 -0.10 0.03 0.09 -0.04 1.64 1.62 2k2gA4 LEU 226 HB3 -0.03 -0.06 0.08 -0.04 1.64 1.60 2k2gA4 LEU 226 HG 0.03 0.15 -0.10 -0.04 1.64 1.68 2k2gA4 LEU 226 HD13 0.02 0.01 -0.06 -0.04 0.93 0.86 2k2gA4 LEU 226 HD23 0.09 -0.04 -0.07 -0.04 0.89 0.83 2k2gA4 GLY 227 H -0.01 0.23 0.22 -0.55 8.43 8.32 2k2gA4 GLY 227 HA2 -0.08 -0.00 0.41 -0.51 4.01 3.83 2k2gA4 GLY 227 HA3 -0.01 0.07 0.32 -0.51 4.01 3.88 2k2gA4 HIS 228 H -0.08 0.07 0.15 -0.55 8.41 8.00 2k2gA4 HIS 228 HA 0.04 0.02 0.43 -0.75 4.63 4.36 2k2gA4 HIS 228 HB2 0.07 0.03 0.04 -0.04 3.26 3.36 2k2gA4 HIS 228 HB3 0.08 -0.03 0.06 -0.04 3.20 3.27 2k2gA4 HIS 228 HD2 0.09 0.00 -0.02 -0.04 6.97 7.00 2k2gA4 HIS 228 HE1 0.39 0.04 -0.06 -0.04 7.75 8.08 2k2gA4 SER 229 H 0.13 0.01 0.01 -0.55 8.46 8.06 2k2gA4 SER 229 HA 0.09 0.27 0.78 -0.75 4.49 4.87 2k2gA4 SER 229 HB2 0.03 -0.12 0.13 -0.04 3.95 3.96 2k2gA4 SER 229 HB3 -0.02 0.01 0.17 -0.04 3.93 4.05 2k2gA4 SER 230 H 0.05 0.10 0.11 -0.55 8.46 8.17 2k2gA4 SER 230 HA 0.10 0.18 0.58 -0.75 4.49 4.59 2k2gA4 SER 230 HB2 0.08 0.06 0.09 -0.04 3.95 4.13 2k2gA4 SER 230 HB3 0.04 -0.12 0.17 -0.04 3.93 3.98 2k2gA4 ASP 231 H 0.03 0.05 0.03 -0.55 8.40 7.97 2k2gA4 ASP 231 HA 0.06 0.04 0.29 -0.75 4.63 4.27 2k2gA4 ASP 231 HB2 -0.03 -0.06 0.22 -0.04 2.71 2.80 2k2gA4 ASP 231 HB3 0.06 0.25 0.29 -0.04 2.70 3.25 2k2gA4 PRO 232 HA -0.01 0.19 0.50 -0.51 4.44 4.60 2k2gA4 PRO 232 HB2 -0.01 0.11 0.14 -0.04 2.28 2.48 2k2gA4 PRO 232 HB3 -0.01 0.05 0.11 -0.04 2.02 2.14 2k2gA4 PRO 232 HG2 0.00 0.02 -0.03 -0.04 2.03 1.98 2k2gA4 PRO 232 HG3 0.00 0.10 0.07 -0.04 2.03 2.16 2k2gA4 PRO 232 HD2 0.03 0.12 0.02 -0.04 3.68 3.81 2k2gA4 PRO 232 HD3 0.03 -0.12 0.15 -0.04 3.65 3.66 2k2gA4 LYS 233 H -0.05 0.42 -0.57 -0.55 8.42 7.66 2k2gA4 LYS 233 HA -0.06 0.10 0.21 -0.75 4.32 3.81 2k2gA4 LYS 233 HB2 -0.01 -0.07 -0.01 -0.04 1.87 1.73 2k2gA4 LYS 233 HB3 0.01 0.09 0.12 -0.04 1.79 1.96 2k2gA4 LYS 233 HG2 -0.08 0.09 0.04 -0.04 1.46 1.47 2k2gA4 LYS 233 HG3 -0.04 -0.06 -0.16 -0.04 1.46 1.15 2k2gA4 LYS 233 HD2 -0.03 -0.10 -0.01 -0.04 1.69 1.51 2k2gA4 LYS 233 HD3 -0.04 0.07 0.02 -0.04 1.68 1.69 2k2gA4 LYS 233 HE2 -0.05 0.05 0.02 -0.04 2.99 2.96 2k2gA4 LYS 233 HE3 -0.03 -0.02 -0.01 -0.04 2.99 2.89 2k2gA4 ALA 234 H -0.00 -0.02 -0.46 -0.55 8.40 7.37 2k2gA4 ALA 234 HA -0.09 0.10 0.59 -0.75 4.34 4.19 2k2gA4 ALA 234 HB3 -0.03 0.02 0.01 -0.04 1.41 1.37 2k2gA4 VAL 235 H -0.30 0.16 0.17 -0.55 8.24 7.72 2k2gA4 VAL 235 HA -1.88 0.07 0.25 -0.75 4.13 1.82 2k2gA4 VAL 235 HB -0.57 -0.03 0.10 -0.04 2.12 1.58 2k2gA4 VAL 235 HG13 -0.12 0.01 -0.05 -0.04 0.97 0.77 2k2gA4 VAL 235 HG23 -0.10 0.01 -0.05 -0.04 0.95 0.77 2k2gA4 MET 236 H -0.18 -0.23 -1.18 -0.55 8.47 6.33 2k2gA4 MET 236 HA -0.76 0.07 0.33 -0.75 4.52 3.41 2k2gA4 MET 236 HB2 -0.23 0.04 -0.03 -0.04 2.15 1.89 2k2gA4 MET 236 HB3 -0.15 -0.16 0.01 -0.04 2.03 1.69 2k2gA4 MET 236 HG2 -0.36 0.03 -0.11 -0.04 2.63 2.15 2k2gA4 MET 236 HG3 -0.88 0.02 -0.09 -0.04 2.56 1.57 2k2gA4 MET 236 HE3 -0.08 -0.02 -0.05 -0.04 2.10 1.91 2k2gA4 PHE 237 H 0.08 0.01 -0.06 -0.55 8.34 7.83 2k2gA4 PHE 237 HA 0.03 0.01 0.28 -0.75 4.62 4.18 2k2gA4 PHE 237 HB2 0.01 -0.11 0.05 -0.04 3.15 3.06 2k2gA4 PHE 237 HB3 0.08 0.06 -0.08 -0.04 3.06 3.08 2k2gA4 PHE 237 HD2 0.09 -0.04 -0.46 -0.04 7.28 6.83 2k2gA4 PHE 237 HE2 0.04 -0.01 -0.15 -0.04 7.38 7.22 2k2gA4 PHE 237 HZ 0.03 -0.00 -0.06 -0.04 7.32 7.25 2k2gA4 PRO 238 HA 0.01 0.09 0.30 -0.51 4.44 4.33 2k2gA4 PRO 238 HB2 -0.31 -0.09 0.13 -0.04 2.28 1.97 2k2gA4 PRO 238 HB3 -0.12 0.04 0.14 -0.04 2.02 2.03 2k2gA4 PRO 238 HG2 -0.61 0.03 0.07 -0.04 2.03 1.48 2k2gA4 PRO 238 HG3 -0.27 0.06 0.10 -0.04 2.03 1.88 2k2gA4 PRO 238 HD2 -2.02 0.06 0.13 -0.04 3.68 1.81 2k2gA4 PRO 238 HD3 -0.39 0.16 0.15 -0.04 3.65 3.53 2k2gA4 THR 239 H 0.14 0.13 -0.00 -0.55 8.28 8.00 2k2gA4 THR 239 HA 0.19 0.10 0.48 -0.75 4.39 4.41 2k2gA4 THR 239 HB 0.11 -0.03 0.11 -0.04 4.32 4.48 2k2gA4 THR 239 HG23 0.05 0.01 0.04 -0.04 1.22 1.29 2k2gA4 TYR 240 H 0.61 0.96 -0.41 -0.55 8.29 8.91 2k2gA4 TYR 240 HA 0.04 -0.03 0.15 -0.75 4.56 3.97 2k2gA4 TYR 240 HB2 0.02 -0.12 -0.29 -0.04 3.06 2.62 2k2gA4 TYR 240 HB3 0.23 0.31 -0.20 -0.04 2.98 3.28 2k2gA4 TYR 240 HD2 0.05 0.26 -0.09 -0.04 7.15 7.33 2k2gA4 TYR 240 HE2 -0.03 0.01 -0.01 -0.04 6.85 6.78 2k2gA4 LYS 241 H -1.23 0.11 -0.40 -0.55 8.42 6.34 2k2gA4 LYS 241 HA -0.28 0.16 0.54 -0.75 4.32 3.98 2k2gA4 LYS 241 HB2 -0.44 0.02 -0.28 -0.04 1.87 1.13 2k2gA4 LYS 241 HB3 -0.97 -0.03 0.10 -0.04 1.79 0.84 2k2gA4 LYS 241 HG2 -0.28 -0.03 -0.14 -0.04 1.46 0.97 2k2gA4 LYS 241 HG3 -0.19 0.02 0.01 -0.04 1.46 1.26 2k2gA4 LYS 241 HD2 -0.11 -0.06 -0.03 -0.04 1.69 1.46 2k2gA4 LYS 241 HD3 -0.25 0.11 0.07 -0.04 1.68 1.57 2k2gA4 LYS 241 HE2 -0.14 -0.02 -0.03 -0.04 2.99 2.76 2k2gA4 LYS 241 HE3 -0.10 -0.04 -0.02 -0.04 2.99 2.78 2k2gA4 TYR 242 H -0.04 0.26 -0.11 -0.55 8.29 7.84 2k2gA4 TYR 242 HA -0.11 -0.03 0.42 -0.75 4.56 4.09 2k2gA4 TYR 242 HB2 -0.05 -0.01 0.10 -0.04 3.06 3.05 2k2gA4 TYR 242 HB3 -0.07 0.03 0.15 -0.04 2.98 3.04 2k2gA4 TYR 242 HD2 -0.03 -0.02 -0.04 -0.04 7.15 7.01 2k2gA4 TYR 242 HE2 -0.04 0.01 -0.10 -0.04 6.85 6.69 2k2gA4 VAL 243 H -0.40 0.22 0.30 -0.55 8.24 7.81 2k2gA4 VAL 243 HA -0.43 0.05 0.52 -0.75 4.13 3.52 2k2gA4 VAL 243 HB -0.19 -0.14 0.00 -0.04 2.12 1.75 2k2gA4 VAL 243 HG13 -0.17 0.01 -0.29 -0.04 0.97 0.47 2k2gA4 VAL 243 HG23 -0.23 0.09 -0.15 -0.04 0.95 0.62 2k2gA4 ASP 244 H -0.23 0.14 0.09 -0.55 8.40 7.86 2k2gA4 ASP 244 HA -0.20 0.06 0.35 -0.75 4.63 4.08 2k2gA4 ASP 244 HB2 -0.13 0.05 0.07 -0.04 2.71 2.66 2k2gA4 ASP 244 HB3 -0.12 -0.17 0.19 -0.04 2.70 2.55 2k2gA4 ILE 245 H -0.17 0.11 0.18 -0.55 8.25 7.83 2k2gA4 ILE 245 HA -0.71 0.22 0.62 -0.75 4.18 3.55 2k2gA4 ILE 245 HB -0.91 0.09 0.07 -0.04 1.89 1.09 2k2gA4 ILE 245 HG12 -0.11 -0.12 0.16 -0.04 1.49 1.39 2k2gA4 ILE 245 HG13 -0.15 0.12 -0.13 -0.04 1.21 1.02 2k2gA4 ILE 245 HG23 -0.03 -0.00 0.04 -0.04 0.93 0.90 2k2gA4 ILE 245 HD13 0.06 0.01 0.02 -0.04 0.88 0.93 2k2gA4 ASN 246 H -0.15 0.02 0.05 -0.55 8.53 7.90 2k2gA4 ASN 246 HA -0.10 0.20 0.49 -0.75 4.76 4.60 2k2gA4 ASN 246 HB2 -0.06 -0.02 0.02 -0.04 2.88 2.78 2k2gA4 ASN 246 HB3 -0.03 0.09 0.10 -0.04 2.79 2.91 2k2gA4 ASN 246 HD21 -0.05 -0.03 0.07 -0.04 7.03 6.99 2k2gA4 ASN 246 HD22 -0.03 0.02 0.04 -0.04 7.74 7.74 2k2gA4 THR 247 H -0.13 -0.10 -0.75 -0.55 8.28 6.76 2k2gA4 THR 247 HA -0.06 0.23 0.63 -0.75 4.39 4.44 2k2gA4 THR 247 HB -0.09 0.07 0.06 -0.04 4.32 4.32 2k2gA4 THR 247 HG23 -0.07 -0.03 -0.11 -0.04 1.22 0.97 2k2gA4 PHE 248 H -0.05 0.09 -0.64 -0.55 8.34 7.18 2k2gA4 PHE 248 HA -0.10 0.01 0.34 -0.75 4.62 4.12 2k2gA4 PHE 248 HB2 -0.43 -0.05 0.16 -0.04 3.15 2.79 2k2gA4 PHE 248 HB3 -0.21 0.07 0.11 -0.04 3.06 2.99 2k2gA4 PHE 248 HD2 0.10 -0.02 -0.23 -0.04 7.28 7.10 2k2gA4 PHE 248 HE2 0.11 -0.01 -0.08 -0.04 7.38 7.36 2k2gA4 PHE 248 HZ -0.07 -0.02 -0.06 -0.04 7.32 7.13 2k2gA4 ARG 249 H -0.59 0.20 0.18 -0.55 8.46 7.70 2k2gA4 ARG 249 HA -0.06 0.08 0.72 -0.75 4.34 4.32 2k2gA4 ARG 249 HB2 -0.14 -0.02 0.04 -0.04 1.90 1.74 2k2gA4 ARG 249 HB3 -0.08 0.04 -0.00 -0.04 1.80 1.71 2k2gA4 ARG 249 HG2 -0.01 0.04 -0.04 -0.04 1.67 1.62 2k2gA4 ARG 249 HG3 -0.06 0.12 -0.78 -0.04 1.67 0.92 2k2gA4 ARG 249 HD2 -0.03 -0.03 -0.08 -0.04 3.22 3.04 2k2gA4 ARG 249 HD3 -0.06 -0.03 -0.06 -0.04 3.22 3.03 2k2gA4 LEU 250 H -0.07 0.14 0.11 -0.55 8.37 8.01 2k2gA4 LEU 250 HA -0.13 0.08 0.58 -0.75 4.35 4.13 2k2gA4 LEU 250 HB2 -0.04 0.04 0.00 -0.04 1.64 1.60 2k2gA4 LEU 250 HB3 -0.08 -0.06 0.08 -0.04 1.64 1.55 2k2gA4 LEU 250 HG 0.09 -0.03 0.01 -0.04 1.64 1.67 2k2gA4 LEU 250 HD13 -0.12 0.03 -0.03 -0.04 0.93 0.76 2k2gA4 LEU 250 HD23 -0.06 -0.01 -0.06 -0.04 0.89 0.72 2k2gA4 SER 251 H -0.04 0.09 0.22 -0.55 8.46 8.19 2k2gA4 SER 251 HA -0.03 0.27 0.80 -0.75 4.49 4.78 2k2gA4 SER 251 HB2 -0.01 -0.09 0.16 -0.04 3.95 3.97 2k2gA4 SER 251 HB3 -0.01 -0.03 0.18 -0.04 3.93 4.02 2k2gA4 ALA 252 H -0.02 0.25 0.18 -0.55 8.40 8.26 2k2gA4 ALA 252 HA -0.01 0.15 0.42 -0.75 4.34 4.15 2k2gA4 ALA 252 HB3 -0.01 0.04 0.10 -0.04 1.41 1.50 2k2gA4 ASP 253 H -0.01 0.04 -0.28 -0.55 8.40 7.60 2k2gA4 ASP 253 HA -0.01 0.13 0.54 -0.75 4.63 4.53 2k2gA4 ASP 253 HB2 -0.01 0.12 -0.06 -0.04 2.71 2.71 2k2gA4 ASP 253 HB3 -0.01 -0.04 0.02 -0.04 2.70 2.63 2k2gA4 ASP 254 H -0.02 0.04 -0.20 -0.55 8.40 7.68 2k2gA4 ASP 254 HA -0.02 0.07 0.53 -0.75 4.63 4.46 2k2gA4 ASP 254 HB2 -0.07 0.22 0.26 -0.04 2.71 3.08 2k2gA4 ASP 254 HB3 -0.06 0.03 0.16 -0.04 2.70 2.79 2k2gA4 ILE 255 H -0.01 0.30 -0.35 -0.55 8.25 7.64 2k2gA4 ILE 255 HA 0.02 0.09 0.54 -0.75 4.18 4.07 2k2gA4 ILE 255 HB -0.00 0.03 0.09 -0.04 1.89 1.97 2k2gA4 ILE 255 HG12 -0.00 0.02 -0.03 -0.04 1.49 1.44 2k2gA4 ILE 255 HG13 -0.02 0.02 -0.09 -0.04 1.21 1.08 2k2gA4 ILE 255 HG23 0.02 0.01 -0.02 -0.04 0.93 0.90 2k2gA4 ILE 255 HD13 -0.01 -0.02 -0.21 -0.04 0.88 0.60 2k2gA4 ARG 256 H 0.01 0.19 -0.45 -0.55 8.46 7.65 2k2gA4 ARG 256 HA 0.01 0.09 0.46 -0.75 4.34 4.14 2k2gA4 ARG 256 HB2 -0.00 0.14 0.20 -0.04 1.90 2.20 2k2gA4 ARG 256 HB3 -0.00 -0.01 -0.01 -0.04 1.80 1.73 2k2gA4 ARG 256 HG2 -0.00 0.11 0.10 -0.04 1.67 1.83 2k2gA4 ARG 256 HG3 -0.01 -0.08 0.06 -0.04 1.67 1.61 2k2gA4 ARG 256 HD2 -0.01 -0.02 0.00 -0.04 3.22 3.15 2k2gA4 ARG 256 HD3 -0.00 0.01 0.03 -0.04 3.22 3.22 2k2gA4 GLY 257 H 0.02 0.26 -0.15 -0.55 8.43 8.01 2k2gA4 GLY 257 HA2 0.01 0.07 0.34 -0.51 4.01 3.92 2k2gA4 GLY 257 HA3 0.03 0.03 0.28 -0.51 4.01 3.84 2k2gA4 ILE 258 H 0.08 0.22 -0.34 -0.55 8.25 7.65 2k2gA4 ILE 258 HA 0.12 0.08 0.48 -0.75 4.18 4.11 2k2gA4 ILE 258 HB 0.26 0.00 0.11 -0.04 1.89 2.22 2k2gA4 ILE 258 HG12 0.15 -0.04 -0.19 -0.04 1.49 1.37 2k2gA4 ILE 258 HG13 0.19 -0.06 0.05 -0.04 1.21 1.35 2k2gA4 ILE 258 HG23 0.09 0.00 0.12 -0.04 0.93 1.11 2k2gA4 ILE 258 HD13 0.30 0.08 0.02 -0.04 0.88 1.24 2k2gA4 GLN 259 H 0.06 0.46 -0.10 -0.55 8.47 8.34 2k2gA4 GLN 259 HA 0.05 -0.09 0.32 -0.75 4.36 3.88 2k2gA4 GLN 259 HB2 0.02 0.19 0.15 -0.04 2.15 2.46 2k2gA4 GLN 259 HB3 0.00 -0.02 -0.00 -0.04 2.02 1.96 2k2gA4 GLN 259 HG2 0.02 -0.01 0.09 -0.04 2.40 2.45 2k2gA4 GLN 259 HG3 0.04 0.11 0.18 -0.04 2.39 2.68 2k2gA4 GLN 259 HE21 0.01 -0.07 -0.05 -0.04 6.97 6.81 2k2gA4 GLN 259 HE22 0.02 -0.00 -0.01 -0.04 7.69 7.66 2k2gA4 SER 260 H 0.03 0.20 -1.12 -0.55 8.46 7.03 2k2gA4 SER 260 HA 0.00 0.01 0.37 -0.75 4.49 4.11 2k2gA4 SER 260 HB2 0.02 0.14 0.08 -0.04 3.95 4.15 2k2gA4 SER 260 HB3 -0.00 -0.08 0.06 -0.04 3.93 3.87 2k2gA4 LEU 261 H 0.06 0.96 0.05 -0.55 8.37 8.90 2k2gA4 LEU 261 HA 0.06 0.06 0.55 -0.75 4.35 4.26 2k2gA4 LEU 261 HB2 0.11 -0.10 0.14 -0.04 1.64 1.75 2k2gA4 LEU 261 HB3 0.07 -0.03 0.06 -0.04 1.64 1.70 2k2gA4 LEU 261 HG 0.07 0.15 0.26 -0.04 1.64 2.07 2k2gA4 LEU 261 HD13 0.05 -0.03 0.03 -0.04 0.93 0.94 2k2gA4 LEU 261 HD23 0.03 -0.01 -0.05 -0.04 0.89 0.82 2k2gA4 TYR 262 H 0.12 0.01 -0.06 -0.55 8.29 7.82 2k2gA4 TYR 262 HA 0.02 0.11 0.37 -0.75 4.56 4.30 2k2gA4 TYR 262 HB2 0.02 0.19 -0.20 -0.04 3.06 3.02 2k2gA4 TYR 262 HB3 0.04 -0.08 -0.11 -0.04 2.98 2.79 2k2gA4 TYR 262 HD2 0.03 0.02 -0.07 -0.04 7.15 7.09 2k2gA4 TYR 262 HE2 0.02 -0.03 0.01 -0.04 6.85 6.81 2k2gA4 GLY 263 H 0.16 -0.01 -0.00 -0.55 8.43 8.03 2k2gA4 GLY 263 HA2 0.10 0.03 0.18 -0.51 4.01 3.81 2k2gA4 GLY 263 HA3 0.03 0.11 0.29 -0.51 4.01 3.93