============================================================================= 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 85.504 23.374 -15.567 -99.200 -91.000 TRP 11 1.040 80.724 30.838 -2.349 -99.200 -91.000 TRP6 11 1.020 82.723 31.265 -1.100 -99.200 -91.000 HIS 14 0.900 76.930 39.731 -1.891 -99.200 -91.000 TYR 15 0.840 73.856 37.060 -6.070 -99.200 -91.000 TYR 18 0.840 69.288 24.109 -4.070 -99.200 -91.000 TYR 23 0.840 68.266 13.068 -3.462 -99.200 -91.000 TYR 34 0.840 57.575 21.501 -3.193 -99.200 -91.000 PHE 40 1.000 68.726 26.852 -0.534 -99.200 -91.000 TRP 43 1.040 67.241 32.014 4.882 -99.200 -91.000 TRP6 43 1.020 67.561 33.439 6.779 -99.200 -91.000 PHE 51 1.000 69.733 31.428 -1.209 -99.200 -91.000 PHE 65 1.000 69.358 15.434 3.374 -99.200 -91.000 HIS 70 0.900 78.122 12.514 9.181 -99.200 -91.000 PHE 73 1.000 89.898 11.684 10.730 -99.200 -91.000 HIS 74 0.900 87.137 16.334 15.429 -99.200 -91.000 PHE 76 1.000 80.810 16.912 14.344 -99.200 -91.000 HIS 85 0.900 76.583 17.531 10.412 -99.200 -91.000 PHE 87 1.000 81.134 20.991 8.018 -99.200 -91.000 HIS 98 0.900 78.795 16.230 5.578 -99.200 -91.000 PHE 99 1.000 70.587 19.509 6.516 -99.200 -91.000 PHE 104 1.000 60.042 8.545 12.588 -99.200 -91.000 TRP 105 1.040 65.204 13.891 10.186 -99.200 -91.000 TRP6 105 1.020 65.135 16.251 10.559 -99.200 -91.000 HIS 108 0.900 49.977 15.479 8.476 -99.200 -91.000 PHE 115 1.000 59.967 25.784 5.071 -99.200 -91.000 HIS 120 0.900 69.688 27.536 13.401 -99.200 -91.000 HIS 124 0.900 75.385 27.791 11.478 -99.200 -91.000 HIS 130 0.900 74.133 28.842 16.312 -99.200 -91.000 PHE 139 1.000 64.568 28.082 22.423 -99.200 -91.000 TYR 142 0.840 59.935 28.643 21.110 -99.200 -91.000 TYR 144 0.840 55.399 22.416 12.786 -99.200 -91.000 PHE 150 1.000 59.473 30.160 8.173 -99.200 -91.000 TYR 164 0.840 71.365 45.545 1.008 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k2gA16 MET 99 HA 0.06 -0.12 0.22 -0.75 4.52 3.93 2k2gA16 MET 99 HB2 0.02 0.02 0.04 -0.04 2.15 2.19 2k2gA16 MET 99 HB3 0.03 0.02 -0.00 -0.04 2.03 2.04 2k2gA16 MET 99 HG2 -0.00 -0.01 -0.25 -0.04 2.63 2.33 2k2gA16 MET 99 HG3 0.02 -0.10 0.01 -0.04 2.56 2.45 2k2gA16 MET 99 HE3 -0.01 0.00 -0.06 -0.04 2.10 2.00 2k2gA16 PHE 100 H 0.11 -0.24 0.17 -0.55 8.34 7.83 2k2gA16 PHE 100 HA -0.01 0.13 0.49 -0.75 4.62 4.47 2k2gA16 PHE 100 HB2 -0.01 0.22 -0.20 -0.04 3.15 3.12 2k2gA16 PHE 100 HB3 -0.01 -0.02 -0.09 -0.04 3.06 2.91 2k2gA16 PHE 100 HD2 -0.01 0.06 0.02 -0.04 7.28 7.30 2k2gA16 PHE 100 HE2 -0.02 0.00 0.06 -0.04 7.38 7.38 2k2gA16 PHE 100 HZ -0.02 -0.03 0.06 -0.04 7.32 7.29 2k2gA16 ARG 101 H 0.08 -0.17 0.15 -0.55 8.46 7.97 2k2gA16 ARG 101 HA 0.06 0.14 0.52 -0.75 4.34 4.31 2k2gA16 ARG 101 HB2 0.02 0.03 0.16 -0.04 1.90 2.07 2k2gA16 ARG 101 HB3 0.03 0.06 0.16 -0.04 1.80 2.02 2k2gA16 ARG 101 HG2 0.07 -0.13 0.12 -0.04 1.67 1.69 2k2gA16 ARG 101 HG3 0.04 0.06 0.05 -0.04 1.67 1.78 2k2gA16 ARG 101 HD2 0.08 0.06 -0.01 -0.04 3.22 3.32 2k2gA16 ARG 101 HD3 0.19 -0.07 -0.23 -0.04 3.22 3.06 2k2gA16 GLU 102 H -0.20 0.41 -0.95 -0.55 8.60 7.31 2k2gA16 GLU 102 HA -0.07 0.09 0.39 -0.75 4.29 3.95 2k2gA16 GLU 102 HB2 -0.24 0.02 -0.04 -0.04 2.09 1.79 2k2gA16 GLU 102 HB3 -0.11 0.03 -0.09 -0.04 1.99 1.78 2k2gA16 GLU 102 HG2 -0.15 -0.16 -0.23 -0.04 2.34 1.76 2k2gA16 GLU 102 HG3 -0.15 0.04 -0.09 -0.04 2.34 2.10 2k2gA16 MET 103 H -0.13 0.08 -0.12 -0.55 8.47 7.75 2k2gA16 MET 103 HA -0.04 0.02 0.28 -0.75 4.52 4.03 2k2gA16 MET 103 HB2 -0.02 -0.02 -0.26 -0.04 2.15 1.81 2k2gA16 MET 103 HB3 -0.02 0.15 0.12 -0.04 2.03 2.24 2k2gA16 MET 103 HG2 0.00 -0.01 -0.04 -0.04 2.63 2.54 2k2gA16 MET 103 HG3 0.00 -0.02 -0.04 -0.04 2.56 2.46 2k2gA16 MET 103 HE3 0.01 -0.00 -0.13 -0.04 2.10 1.94 2k2gA16 PRO 104 HA -0.05 0.10 0.46 -0.51 4.44 4.44 2k2gA16 PRO 104 HB2 -0.04 0.08 -0.11 -0.04 2.28 2.16 2k2gA16 PRO 104 HB3 -0.08 0.01 -0.03 -0.04 2.02 1.87 2k2gA16 PRO 104 HG2 -0.04 0.05 0.05 -0.04 2.03 2.04 2k2gA16 PRO 104 HG3 -0.12 0.02 0.01 -0.04 2.03 1.90 2k2gA16 PRO 104 HD2 -0.06 0.10 0.12 -0.04 3.68 3.80 2k2gA16 PRO 104 HD3 -0.17 0.02 0.07 -0.04 3.65 3.53 2k2gA16 GLY 105 H -0.02 0.16 0.14 -0.55 8.43 8.17 2k2gA16 GLY 105 HA2 0.00 -0.01 0.34 -0.51 4.01 3.84 2k2gA16 GLY 105 HA3 -0.00 0.01 0.36 -0.51 4.01 3.87 2k2gA16 GLY 106 H 0.02 0.11 0.19 -0.55 8.43 8.20 2k2gA16 GLY 106 HA2 0.01 0.05 0.29 -0.51 4.01 3.85 2k2gA16 GLY 106 HA3 0.00 0.03 0.38 -0.51 4.01 3.91 2k2gA16 PRO 107 HA 0.10 0.03 0.47 -0.51 4.44 4.53 2k2gA16 PRO 107 HB2 0.10 0.11 0.11 -0.04 2.28 2.56 2k2gA16 PRO 107 HB3 0.08 0.01 0.11 -0.04 2.02 2.18 2k2gA16 PRO 107 HG2 0.06 0.08 0.10 -0.04 2.03 2.23 2k2gA16 PRO 107 HG3 0.05 0.03 0.08 -0.04 2.03 2.15 2k2gA16 PRO 107 HD2 0.04 0.15 0.07 -0.04 3.68 3.90 2k2gA16 PRO 107 HD3 0.03 -0.05 0.19 -0.04 3.65 3.77 2k2gA16 VAL 108 H 0.12 0.29 0.32 -0.55 8.24 8.42 2k2gA16 VAL 108 HA 0.25 0.11 0.44 -0.75 4.13 4.19 2k2gA16 VAL 108 HB 0.14 -0.02 -0.01 -0.04 2.12 2.19 2k2gA16 VAL 108 HG13 0.02 0.07 0.00 -0.04 0.97 1.02 2k2gA16 VAL 108 HG23 0.15 -0.02 0.06 -0.04 0.95 1.10 2k2gA16 TRP 109 H 0.30 0.01 0.04 -0.55 7.97 7.77 2k2gA16 TRP 109 HA -0.01 0.20 0.54 -0.75 4.62 4.60 2k2gA16 TRP 109 HB2 0.01 -0.04 0.20 -0.04 3.23 3.36 2k2gA16 TRP 109 HB3 -0.00 0.01 0.20 -0.04 3.23 3.39 2k2gA16 TRP 109 HD1 0.00 -0.06 0.17 -0.04 7.22 7.29 2k2gA16 TRP 109 HE1 0.00 0.05 0.05 -0.04 10.20 10.26 2k2gA16 TRP 109 HE3 -0.02 -0.02 0.01 -0.04 7.59 7.52 2k2gA16 TRP 109 HZ2 -0.01 0.05 0.10 -0.04 7.44 7.54 2k2gA16 TRP 109 HZ3 -0.02 -0.02 0.02 -0.04 7.13 7.07 2k2gA16 TRP 109 HH2 -0.01 0.00 0.09 -0.04 7.19 7.23 2k2gA16 ARG 110 H -0.39 0.15 0.36 -0.55 8.46 8.03 2k2gA16 ARG 110 HA -0.47 0.12 0.54 -0.75 4.34 3.78 2k2gA16 ARG 110 HB2 -0.10 0.03 0.08 -0.04 1.90 1.87 2k2gA16 ARG 110 HB3 -0.21 -0.02 0.23 -0.04 1.80 1.76 2k2gA16 ARG 110 HG2 -0.04 0.04 0.13 -0.04 1.67 1.76 2k2gA16 ARG 110 HG3 0.05 0.06 -0.80 -0.04 1.67 0.93 2k2gA16 ARG 110 HD2 0.06 -0.04 -0.00 -0.04 3.22 3.19 2k2gA16 ARG 110 HD3 0.09 0.01 -0.00 -0.04 3.22 3.28 2k2gA16 LYS 111 H -0.92 0.15 0.10 -0.55 8.42 7.20 2k2gA16 LYS 111 HA -0.50 0.08 0.32 -0.75 4.32 3.46 2k2gA16 LYS 111 HB2 -0.71 0.20 0.03 -0.04 1.87 1.35 2k2gA16 LYS 111 HB3 -0.38 0.04 0.10 -0.04 1.79 1.51 2k2gA16 LYS 111 HG2 -0.56 0.02 -0.01 -0.04 1.46 0.86 2k2gA16 LYS 111 HG3 -0.59 -0.10 -0.46 -0.04 1.46 0.27 2k2gA16 LYS 111 HD2 -0.28 0.04 -0.07 -0.04 1.69 1.33 2k2gA16 LYS 111 HD3 -0.25 0.04 -0.03 -0.04 1.68 1.40 2k2gA16 LYS 111 HE2 -0.17 -0.01 -0.02 -0.04 2.99 2.76 2k2gA16 LYS 111 HE3 -0.30 -0.02 -0.02 -0.04 2.99 2.61 2k2gA16 HIS 112 H -0.77 -0.06 -1.43 -0.55 8.41 5.61 2k2gA16 HIS 112 HA -0.40 0.15 0.68 -0.75 4.63 4.31 2k2gA16 HIS 112 HB2 -1.34 -0.02 0.07 -0.04 3.26 1.93 2k2gA16 HIS 112 HB3 -0.89 0.03 0.02 -0.04 3.20 2.31 2k2gA16 HIS 112 HD2 -0.29 -0.01 -0.11 -0.04 6.97 6.52 2k2gA16 HIS 112 HE1 -0.18 -0.10 0.06 -0.04 7.75 7.49 2k2gA16 TYR 113 H -0.41 0.07 0.07 -0.55 8.29 7.47 2k2gA16 TYR 113 HA -0.33 0.12 0.95 -0.75 4.56 4.55 2k2gA16 TYR 113 HB2 -0.05 -0.00 0.03 -0.04 3.06 3.00 2k2gA16 TYR 113 HB3 -0.12 0.08 0.06 -0.04 2.98 2.96 2k2gA16 TYR 113 HD2 -0.10 0.02 0.02 -0.04 7.15 7.05 2k2gA16 TYR 113 HE2 -0.06 0.16 -0.02 -0.04 6.85 6.89 2k2gA16 ILE 114 H -0.21 0.39 0.14 -0.55 8.25 8.02 2k2gA16 ILE 114 HA 0.23 0.05 0.83 -0.75 4.18 4.54 2k2gA16 ILE 114 HB 0.38 -0.00 -0.04 -0.04 1.89 2.18 2k2gA16 ILE 114 HG12 -0.00 0.03 -0.27 -0.04 1.49 1.21 2k2gA16 ILE 114 HG13 -0.04 -0.07 -0.78 -0.04 1.21 0.29 2k2gA16 ILE 114 HG23 0.30 0.04 -0.05 -0.04 0.93 1.18 2k2gA16 ILE 114 HD13 0.09 0.04 -0.16 -0.04 0.88 0.80 2k2gA16 THR 115 H 0.16 0.08 0.25 -0.55 8.28 8.21 2k2gA16 THR 115 HA 0.00 0.18 0.94 -0.75 4.39 4.76 2k2gA16 THR 115 HB -0.09 0.06 0.25 -0.04 4.32 4.49 2k2gA16 THR 115 HG23 -0.01 0.03 0.06 -0.04 1.22 1.25 2k2gA16 TYR 116 H -0.37 0.30 0.16 -0.55 8.29 7.83 2k2gA16 TYR 116 HA 0.04 0.36 0.93 -0.75 4.56 5.13 2k2gA16 TYR 116 HB2 0.15 0.00 -0.07 -0.04 3.06 3.10 2k2gA16 TYR 116 HB3 0.02 0.05 -0.18 -0.04 2.98 2.83 2k2gA16 TYR 116 HD2 -0.29 0.01 -0.24 -0.04 7.15 6.58 2k2gA16 TYR 116 HE2 -0.06 0.06 -0.20 -0.04 6.85 6.60 2k2gA16 ARG 117 H 0.09 0.48 0.31 -0.55 8.46 8.79 2k2gA16 ARG 117 HA -0.04 0.14 0.90 -0.75 4.34 4.58 2k2gA16 ARG 117 HB2 -0.06 0.05 -0.10 -0.04 1.90 1.75 2k2gA16 ARG 117 HB3 -0.02 0.02 0.11 -0.04 1.80 1.87 2k2gA16 ARG 117 HG2 -0.02 -0.07 -0.31 -0.04 1.67 1.23 2k2gA16 ARG 117 HG3 -0.01 -0.01 -0.03 -0.04 1.67 1.57 2k2gA16 ARG 117 HD2 -0.03 0.10 -0.05 -0.04 3.22 3.20 2k2gA16 ARG 117 HD3 -0.03 -0.07 -0.03 -0.04 3.22 3.04 2k2gA16 ILE 118 H 0.05 0.21 0.09 -0.55 8.25 8.05 2k2gA16 ILE 118 HA -0.08 0.37 1.05 -0.75 4.18 4.77 2k2gA16 ILE 118 HB 0.05 -0.02 0.22 -0.04 1.89 2.10 2k2gA16 ILE 118 HG12 0.10 0.05 -0.08 -0.04 1.49 1.52 2k2gA16 ILE 118 HG13 0.22 -0.09 -0.24 -0.04 1.21 1.06 2k2gA16 ILE 118 HG23 -0.62 -0.03 0.01 -0.04 0.93 0.25 2k2gA16 ILE 118 HD13 0.24 0.00 -0.03 -0.04 0.88 1.05 2k2gA16 ASN 119 H -0.09 0.34 0.11 -0.55 8.53 8.35 2k2gA16 ASN 119 HA -0.03 0.11 0.55 -0.75 4.76 4.64 2k2gA16 ASN 119 HB2 -0.03 0.05 0.08 -0.04 2.88 2.93 2k2gA16 ASN 119 HB3 -0.01 0.00 0.17 -0.04 2.79 2.91 2k2gA16 ASN 119 HD21 -0.03 0.05 -0.03 -0.04 7.03 6.98 2k2gA16 ASN 119 HD22 -0.02 -0.02 -0.05 -0.04 7.74 7.61 2k2gA16 ASN 120 H -0.42 0.15 -0.53 -0.55 8.53 7.19 2k2gA16 ASN 120 HA -0.07 0.08 0.41 -0.75 4.76 4.44 2k2gA16 ASN 120 HB2 -0.01 0.20 -0.26 -0.04 2.88 2.77 2k2gA16 ASN 120 HB3 -0.00 -0.09 -0.08 -0.04 2.79 2.58 2k2gA16 ASN 120 HD21 0.09 -0.03 -0.16 -0.04 7.03 6.89 2k2gA16 ASN 120 HD22 0.07 0.03 -0.10 -0.04 7.74 7.70 2k2gA16 TYR 121 H 0.19 0.26 0.08 -0.55 8.29 8.26 2k2gA16 TYR 121 HA -0.17 0.08 0.80 -0.75 4.56 4.53 2k2gA16 TYR 121 HB2 -0.09 -0.01 0.06 -0.04 3.06 2.98 2k2gA16 TYR 121 HB3 -0.22 -0.01 0.07 -0.04 2.98 2.78 2k2gA16 TYR 121 HD2 -0.05 0.00 -0.03 -0.04 7.15 7.04 2k2gA16 TYR 121 HE2 0.03 0.02 -0.08 -0.04 6.85 6.78 2k2gA16 THR 122 H -0.28 0.08 0.04 -0.55 8.28 7.58 2k2gA16 THR 122 HA 0.02 0.14 0.26 -0.75 4.39 4.06 2k2gA16 THR 122 HB 0.00 0.01 -0.04 -0.04 4.32 4.24 2k2gA16 THR 122 HG23 -0.50 -0.01 0.02 -0.04 1.22 0.69 2k2gA16 PRO 123 HA -0.01 0.06 0.57 -0.51 4.44 4.54 2k2gA16 PRO 123 HB2 0.01 0.02 0.17 -0.04 2.28 2.44 2k2gA16 PRO 123 HB3 0.02 0.04 0.16 -0.04 2.02 2.20 2k2gA16 PRO 123 HG2 0.03 0.02 0.17 -0.04 2.03 2.21 2k2gA16 PRO 123 HG3 0.03 0.04 0.12 -0.04 2.03 2.19 2k2gA16 PRO 123 HD2 0.03 0.04 0.12 -0.04 3.68 3.84 2k2gA16 PRO 123 HD3 0.04 0.17 0.17 -0.04 3.65 3.99 2k2gA16 ASP 124 H -0.04 0.13 0.29 -0.55 8.40 8.23 2k2gA16 ASP 124 HA -0.00 0.10 0.47 -0.75 4.63 4.45 2k2gA16 ASP 124 HB2 -0.02 -0.05 -0.26 -0.04 2.71 2.33 2k2gA16 ASP 124 HB3 -0.02 -0.02 -0.01 -0.04 2.70 2.61 2k2gA16 MET 125 H -0.07 0.16 0.22 -0.55 8.47 8.23 2k2gA16 MET 125 HA -0.04 0.18 0.74 -0.75 4.52 4.65 2k2gA16 MET 125 HB2 -0.10 0.03 -0.13 -0.04 2.15 1.91 2k2gA16 MET 125 HB3 -0.06 -0.08 -0.03 -0.04 2.03 1.82 2k2gA16 MET 125 HG2 -0.06 -0.05 -0.00 -0.04 2.63 2.48 2k2gA16 MET 125 HG3 -0.08 0.18 -0.53 -0.04 2.56 2.09 2k2gA16 MET 125 HE3 0.00 -0.02 -0.29 -0.04 2.10 1.75 2k2gA16 ASN 126 H -0.05 0.15 0.11 -0.55 8.53 8.19 2k2gA16 ASN 126 HA -0.07 0.09 0.43 -0.75 4.76 4.46 2k2gA16 ASN 126 HB2 -0.05 -0.03 0.20 -0.04 2.88 2.96 2k2gA16 ASN 126 HB3 -0.06 -0.04 0.12 -0.04 2.79 2.76 2k2gA16 ASN 126 HD21 -0.05 -0.00 0.06 -0.04 7.03 6.99 2k2gA16 ASN 126 HD22 -0.04 0.08 0.04 -0.04 7.74 7.78 2k2gA16 ARG 127 H -0.11 0.23 0.29 -0.55 8.46 8.33 2k2gA16 ARG 127 HA -0.12 0.13 0.38 -0.75 4.34 3.98 2k2gA16 ARG 127 HB2 -0.28 -0.01 0.07 -0.04 1.90 1.64 2k2gA16 ARG 127 HB3 -0.42 0.04 0.08 -0.04 1.80 1.45 2k2gA16 ARG 127 HG2 -0.07 0.12 0.01 -0.04 1.67 1.69 2k2gA16 ARG 127 HG3 -0.11 -0.04 0.18 -0.04 1.67 1.66 2k2gA16 ARG 127 HD2 -0.30 -0.00 0.02 -0.04 3.22 2.90 2k2gA16 ARG 127 HD3 -0.06 0.07 0.02 -0.04 3.22 3.20 2k2gA16 GLU 128 H -0.10 0.07 -0.32 -0.55 8.60 7.71 2k2gA16 GLU 128 HA -0.04 0.16 0.54 -0.75 4.29 4.21 2k2gA16 GLU 128 HB2 -0.08 0.06 0.08 -0.04 2.09 2.11 2k2gA16 GLU 128 HB3 -0.07 0.00 0.02 -0.04 1.99 1.90 2k2gA16 GLU 128 HG2 -0.09 0.07 -0.01 -0.04 2.34 2.27 2k2gA16 GLU 128 HG3 -0.01 -0.08 0.01 -0.04 2.34 2.21 2k2gA16 ASP 129 H -0.05 0.18 -0.24 -0.55 8.40 7.74 2k2gA16 ASP 129 HA 0.04 0.05 0.44 -0.75 4.63 4.41 2k2gA16 ASP 129 HB2 -0.03 -0.03 0.11 -0.04 2.71 2.72 2k2gA16 ASP 129 HB3 -0.04 0.18 0.05 -0.04 2.70 2.84 2k2gA16 VAL 130 H -0.06 0.16 -0.79 -0.55 8.24 7.00 2k2gA16 VAL 130 HA -0.15 0.09 0.54 -0.75 4.13 3.84 2k2gA16 VAL 130 HB -0.14 0.23 0.11 -0.04 2.12 2.28 2k2gA16 VAL 130 HG13 -0.68 -0.01 -0.08 -0.04 0.97 0.16 2k2gA16 VAL 130 HG23 -0.34 0.03 -0.11 -0.04 0.95 0.49 2k2gA16 ASP 131 H 0.03 0.24 -0.08 -0.55 8.40 8.04 2k2gA16 ASP 131 HA 0.10 0.14 0.57 -0.75 4.63 4.68 2k2gA16 ASP 131 HB2 0.13 0.00 0.12 -0.04 2.71 2.92 2k2gA16 ASP 131 HB3 0.19 0.02 0.06 -0.04 2.70 2.93 2k2gA16 TYR 132 H 0.16 0.76 0.11 -0.55 8.29 8.77 2k2gA16 TYR 132 HA 0.03 0.09 0.41 -0.75 4.56 4.33 2k2gA16 TYR 132 HB2 -0.01 0.12 0.13 -0.04 3.06 3.26 2k2gA16 TYR 132 HB3 -0.02 -0.11 0.12 -0.04 2.98 2.94 2k2gA16 TYR 132 HD2 -0.01 -0.01 -0.04 -0.04 7.15 7.04 2k2gA16 TYR 132 HE2 -0.02 0.03 -0.03 -0.04 6.85 6.79 2k2gA16 ALA 133 H 0.13 0.29 -0.17 -0.55 8.40 8.10 2k2gA16 ALA 133 HA -0.05 0.05 0.36 -0.75 4.34 3.95 2k2gA16 ALA 133 HB3 0.11 0.03 0.06 -0.04 1.41 1.57 2k2gA16 ILE 134 H -0.01 0.16 -0.88 -0.55 8.25 6.97 2k2gA16 ILE 134 HA -0.19 0.05 0.49 -0.75 4.18 3.77 2k2gA16 ILE 134 HB -0.04 0.15 0.14 -0.04 1.89 2.10 2k2gA16 ILE 134 HG12 -0.10 -0.08 -0.01 -0.04 1.49 1.26 2k2gA16 ILE 134 HG13 -0.07 0.04 0.06 -0.04 1.21 1.20 2k2gA16 ILE 134 HG23 -0.23 -0.02 -0.08 -0.04 0.93 0.56 2k2gA16 ILE 134 HD13 -0.26 -0.02 -0.01 -0.04 0.88 0.54 2k2gA16 ARG 135 H -0.06 0.43 -0.22 -0.55 8.46 8.05 2k2gA16 ARG 135 HA 0.07 0.08 0.57 -0.75 4.34 4.30 2k2gA16 ARG 135 HB2 0.03 0.07 0.16 -0.04 1.90 2.12 2k2gA16 ARG 135 HB3 -0.18 0.04 0.13 -0.04 1.80 1.75 2k2gA16 ARG 135 HG2 0.07 -0.00 0.07 -0.04 1.67 1.76 2k2gA16 ARG 135 HG3 0.17 -0.01 0.07 -0.04 1.67 1.86 2k2gA16 ARG 135 HD2 0.09 0.01 0.01 -0.04 3.22 3.29 2k2gA16 ARG 135 HD3 0.09 -0.04 0.01 -0.04 3.22 3.24 2k2gA16 LYS 136 H -0.14 0.39 -0.11 -0.55 8.42 8.01 2k2gA16 LYS 136 HA -0.06 0.12 0.53 -0.75 4.32 4.16 2k2gA16 LYS 136 HB2 -0.16 -0.01 0.09 -0.04 1.87 1.75 2k2gA16 LYS 136 HB3 -0.12 0.02 0.05 -0.04 1.79 1.71 2k2gA16 LYS 136 HG2 -0.20 0.04 0.00 -0.04 1.46 1.26 2k2gA16 LYS 136 HG3 -0.60 0.02 -0.05 -0.04 1.46 0.79 2k2gA16 LYS 136 HD2 -0.29 -0.08 -0.08 -0.04 1.69 1.20 2k2gA16 LYS 136 HD3 -0.22 0.03 -0.03 -0.04 1.68 1.42 2k2gA16 LYS 136 HE2 -0.06 0.05 -0.02 -0.04 2.99 2.92 2k2gA16 LYS 136 HE3 -0.18 -0.01 -0.04 -0.04 2.99 2.72 2k2gA16 ALA 137 H -0.03 0.17 -0.62 -0.55 8.40 7.37 2k2gA16 ALA 137 HA -0.36 0.07 0.56 -0.75 4.34 3.87 2k2gA16 ALA 137 HB3 -0.45 0.05 0.10 -0.04 1.41 1.07 2k2gA16 PHE 138 H -0.23 0.44 -0.10 -0.55 8.34 7.89 2k2gA16 PHE 138 HA -0.40 0.04 0.32 -0.75 4.62 3.83 2k2gA16 PHE 138 HB2 -0.13 0.13 0.12 -0.04 3.15 3.23 2k2gA16 PHE 138 HB3 -0.11 -0.03 0.07 -0.04 3.06 2.96 2k2gA16 PHE 138 HD2 -1.27 0.03 0.03 -0.04 7.28 6.04 2k2gA16 PHE 138 HE2 -0.64 -0.02 -0.10 -0.04 7.38 6.58 2k2gA16 PHE 138 HZ -0.09 -0.02 -0.12 -0.04 7.32 7.05 2k2gA16 GLN 139 H 0.04 0.10 -1.03 -0.55 8.47 7.03 2k2gA16 GLN 139 HA 0.18 0.10 0.52 -0.75 4.36 4.40 2k2gA16 GLN 139 HB2 0.03 0.21 0.05 -0.04 2.15 2.41 2k2gA16 GLN 139 HB3 0.06 -0.01 -0.01 -0.04 2.02 2.02 2k2gA16 GLN 139 HG2 0.11 0.08 -0.01 -0.04 2.40 2.55 2k2gA16 GLN 139 HG3 0.04 -0.04 0.03 -0.04 2.39 2.38 2k2gA16 GLN 139 HE21 0.16 0.02 -0.03 -0.04 6.97 7.08 2k2gA16 GLN 139 HE22 0.13 0.01 -0.01 -0.04 7.69 7.77 2k2gA16 VAL 140 H -0.10 0.33 -0.13 -0.55 8.24 7.78 2k2gA16 VAL 140 HA -0.10 0.04 0.36 -0.75 4.13 3.68 2k2gA16 VAL 140 HB -0.60 0.15 0.17 -0.04 2.12 1.80 2k2gA16 VAL 140 HG13 -0.58 -0.02 -0.08 -0.04 0.97 0.24 2k2gA16 VAL 140 HG23 -0.45 0.04 0.13 -0.04 0.95 0.63 2k2gA16 TRP 141 H 0.03 0.24 -0.44 -0.55 7.97 7.25 2k2gA16 TRP 141 HA 0.08 0.08 0.50 -0.75 4.62 4.52 2k2gA16 TRP 141 HB2 0.00 0.06 0.04 -0.04 3.23 3.29 2k2gA16 TRP 141 HB3 0.19 0.03 -0.09 -0.04 3.23 3.32 2k2gA16 TRP 141 HD1 -0.32 0.00 -0.12 -0.04 7.22 6.74 2k2gA16 TRP 141 HE1 -0.18 0.01 0.02 -0.04 10.20 10.00 2k2gA16 TRP 141 HE3 0.08 0.01 -0.03 -0.04 7.59 7.61 2k2gA16 TRP 141 HZ2 0.01 0.21 -0.02 -0.04 7.44 7.60 2k2gA16 TRP 141 HZ3 0.06 -0.04 -0.01 -0.04 7.13 7.10 2k2gA16 TRP 141 HH2 0.06 -0.04 -0.03 -0.04 7.19 7.13 2k2gA16 SER 142 H 0.42 0.34 -0.06 -0.55 8.46 8.61 2k2gA16 SER 142 HA 0.33 0.10 0.47 -0.75 4.49 4.64 2k2gA16 SER 142 HB2 0.46 -0.06 0.01 -0.04 3.95 4.32 2k2gA16 SER 142 HB3 0.32 -0.03 0.20 -0.04 3.93 4.38 2k2gA16 ASN 143 H 0.16 0.52 -0.45 -0.55 8.53 8.21 2k2gA16 ASN 143 HA 0.10 -0.02 0.38 -0.75 4.76 4.47 2k2gA16 ASN 143 HB2 0.07 0.02 0.05 -0.04 2.88 2.97 2k2gA16 ASN 143 HB3 0.05 0.12 0.07 -0.04 2.79 2.99 2k2gA16 ASN 143 HD21 0.05 0.03 -0.15 -0.04 7.03 6.92 2k2gA16 ASN 143 HD22 0.05 -0.07 -0.08 -0.04 7.74 7.60 2k2gA16 VAL 144 H 0.14 0.29 -0.30 -0.55 8.24 7.82 2k2gA16 VAL 144 HA 0.10 0.14 0.79 -0.75 4.13 4.41 2k2gA16 VAL 144 HB 0.11 -0.09 0.19 -0.04 2.12 2.29 2k2gA16 VAL 144 HG13 0.05 -0.03 -0.05 -0.04 0.97 0.90 2k2gA16 VAL 144 HG23 0.07 0.05 0.09 -0.04 0.95 1.11 2k2gA16 THR 145 H 0.19 0.38 -0.37 -0.55 8.28 7.94 2k2gA16 THR 145 HA 0.19 0.03 0.65 -0.75 4.39 4.51 2k2gA16 THR 145 HB 0.20 -0.02 0.01 -0.04 4.32 4.47 2k2gA16 THR 145 HG23 0.34 0.01 -0.23 -0.04 1.22 1.29 2k2gA16 PRO 146 HA 0.09 0.15 0.48 -0.51 4.44 4.65 2k2gA16 PRO 146 HB2 -0.02 -0.01 0.20 -0.04 2.28 2.41 2k2gA16 PRO 146 HB3 0.04 0.01 0.09 -0.04 2.02 2.13 2k2gA16 PRO 146 HG2 -0.18 0.03 -0.04 -0.04 2.03 1.81 2k2gA16 PRO 146 HG3 -0.19 0.05 0.02 -0.04 2.03 1.87 2k2gA16 PRO 146 HD2 0.10 0.07 0.09 -0.04 3.68 3.90 2k2gA16 PRO 146 HD3 0.18 0.12 0.08 -0.04 3.65 4.00 2k2gA16 LEU 147 H 0.15 0.24 -0.83 -0.55 8.37 7.39 2k2gA16 LEU 147 HA 0.01 0.25 0.65 -0.75 4.35 4.51 2k2gA16 LEU 147 HB2 0.26 -0.09 -0.10 -0.04 1.64 1.67 2k2gA16 LEU 147 HB3 -0.31 0.06 0.13 -0.04 1.64 1.48 2k2gA16 LEU 147 HG 0.14 -0.15 -0.22 -0.04 1.64 1.37 2k2gA16 LEU 147 HD13 0.29 -0.02 -0.13 -0.04 0.93 1.03 2k2gA16 LEU 147 HD23 -0.06 0.02 0.00 -0.04 0.89 0.82 2k2gA16 LYS 148 H -0.43 0.28 0.19 -0.55 8.42 7.90 2k2gA16 LYS 148 HA -0.04 0.07 0.60 -0.75 4.32 4.20 2k2gA16 LYS 148 HB2 -0.18 -0.04 -0.02 -0.04 1.87 1.59 2k2gA16 LYS 148 HB3 -0.11 -0.06 -0.08 -0.04 1.79 1.50 2k2gA16 LYS 148 HG2 0.02 0.10 0.12 -0.04 1.46 1.66 2k2gA16 LYS 148 HG3 0.02 0.10 -0.59 -0.04 1.46 0.94 2k2gA16 LYS 148 HD2 -0.08 -0.07 -0.06 -0.04 1.69 1.44 2k2gA16 LYS 148 HD3 -0.06 0.02 -0.07 -0.04 1.68 1.52 2k2gA16 LYS 148 HE2 -0.37 -0.07 -0.09 -0.04 2.99 2.42 2k2gA16 LYS 148 HE3 -0.27 -0.03 -0.07 -0.04 2.99 2.58 2k2gA16 PHE 149 H 0.24 0.22 0.11 -0.55 8.34 8.36 2k2gA16 PHE 149 HA -0.04 0.31 1.04 -0.75 4.62 5.17 2k2gA16 PHE 149 HB2 -0.50 -0.07 0.13 -0.04 3.15 2.68 2k2gA16 PHE 149 HB3 -0.68 0.08 0.11 -0.04 3.06 2.54 2k2gA16 PHE 149 HD2 0.10 0.06 0.01 -0.04 7.28 7.41 2k2gA16 PHE 149 HE2 0.18 0.05 -0.10 -0.04 7.38 7.47 2k2gA16 PHE 149 HZ 0.14 0.05 -0.11 -0.04 7.32 7.36 2k2gA16 SER 150 H -0.00 0.26 0.19 -0.55 8.46 8.36 2k2gA16 SER 150 HA 0.05 0.16 0.82 -0.75 4.49 4.77 2k2gA16 SER 150 HB2 -0.05 -0.01 -0.09 -0.04 3.95 3.76 2k2gA16 SER 150 HB3 -0.04 0.02 -0.02 -0.04 3.93 3.85 2k2gA16 LYS 151 H -0.18 0.17 0.15 -0.55 8.42 8.01 2k2gA16 LYS 151 HA -0.46 0.14 0.87 -0.75 4.32 4.11 2k2gA16 LYS 151 HB2 -0.59 -0.00 0.14 -0.04 1.87 1.37 2k2gA16 LYS 151 HB3 -0.16 -0.04 0.20 -0.04 1.79 1.75 2k2gA16 LYS 151 HG2 -0.15 0.11 -0.14 -0.04 1.46 1.23 2k2gA16 LYS 151 HG3 -0.31 0.20 0.22 -0.04 1.46 1.53 2k2gA16 LYS 151 HD2 -0.01 -0.04 0.05 -0.04 1.69 1.64 2k2gA16 LYS 151 HD3 -0.03 -0.02 -0.02 -0.04 1.68 1.57 2k2gA16 LYS 151 HE2 0.03 -0.01 -0.00 -0.04 2.99 2.97 2k2gA16 LYS 151 HE3 -0.03 0.08 -0.04 -0.04 2.99 2.96 2k2gA16 ILE 152 H -0.14 0.16 0.16 -0.55 8.25 7.87 2k2gA16 ILE 152 HA -0.05 0.12 0.70 -0.75 4.18 4.20 2k2gA16 ILE 152 HB -0.02 -0.03 0.01 -0.04 1.89 1.81 2k2gA16 ILE 152 HG12 -0.07 -0.11 0.14 -0.04 1.49 1.41 2k2gA16 ILE 152 HG13 -0.06 0.01 -0.01 -0.04 1.21 1.11 2k2gA16 ILE 152 HG23 -0.04 0.00 -0.10 -0.04 0.93 0.75 2k2gA16 ILE 152 HD13 -0.01 0.03 0.06 -0.04 0.88 0.91 2k2gA16 ASN 153 H -0.02 0.17 0.07 -0.55 8.53 8.20 2k2gA16 ASN 153 HA -0.02 0.17 0.73 -0.75 4.76 4.89 2k2gA16 ASN 153 HB2 -0.00 0.01 0.17 -0.04 2.88 3.01 2k2gA16 ASN 153 HB3 -0.00 0.00 0.17 -0.04 2.79 2.92 2k2gA16 ASN 153 HD21 -0.01 -0.01 0.04 -0.04 7.03 7.02 2k2gA16 ASN 153 HD22 -0.01 0.04 -0.00 -0.04 7.74 7.72 2k2gA16 THR 154 H -0.01 0.36 -0.47 -0.55 8.28 7.61 2k2gA16 THR 154 HA 0.04 0.09 0.57 -0.75 4.39 4.34 2k2gA16 THR 154 HB 0.10 0.01 0.03 -0.04 4.32 4.42 2k2gA16 THR 154 HG23 0.04 0.00 -0.12 -0.04 1.22 1.09 2k2gA16 GLY 155 H 0.08 0.15 0.11 -0.55 8.43 8.22 2k2gA16 GLY 155 HA2 -0.05 0.00 0.30 -0.51 4.01 3.74 2k2gA16 GLY 155 HA3 0.06 0.05 0.31 -0.51 4.01 3.92 2k2gA16 MET 156 H -0.02 -0.18 -0.94 -0.55 8.47 6.79 2k2gA16 MET 156 HA -0.03 -0.04 0.19 -0.75 4.52 3.88 2k2gA16 MET 156 HB2 -0.05 0.29 -0.06 -0.04 2.15 2.29 2k2gA16 MET 156 HB3 -0.04 -0.14 0.13 -0.04 2.03 1.94 2k2gA16 MET 156 HG2 -0.04 -0.02 -0.07 -0.04 2.63 2.46 2k2gA16 MET 156 HG3 -0.06 -0.13 -0.38 -0.04 2.56 1.95 2k2gA16 MET 156 HE3 -0.03 -0.01 -0.03 -0.04 2.10 1.99 2k2gA16 ALA 157 H -0.04 0.09 0.08 -0.55 8.40 7.98 2k2gA16 ALA 157 HA -0.04 0.16 0.84 -0.75 4.34 4.55 2k2gA16 ALA 157 HB3 -0.05 0.01 -0.30 -0.04 1.41 1.04 2k2gA16 ASP 158 H 0.02 0.02 0.17 -0.55 8.40 8.06 2k2gA16 ASP 158 HA -0.15 0.07 0.39 -0.75 4.63 4.18 2k2gA16 ASP 158 HB2 0.19 0.05 0.29 -0.04 2.71 3.20 2k2gA16 ASP 158 HB3 0.25 0.08 0.15 -0.04 2.70 3.14 2k2gA16 ILE 159 H 0.07 0.30 -0.23 -0.55 8.25 7.84 2k2gA16 ILE 159 HA 0.03 0.13 0.75 -0.75 4.18 4.33 2k2gA16 ILE 159 HB 0.15 -0.01 -0.14 -0.04 1.89 1.84 2k2gA16 ILE 159 HG12 0.01 0.03 0.01 -0.04 1.49 1.51 2k2gA16 ILE 159 HG13 0.06 -0.09 0.06 -0.04 1.21 1.21 2k2gA16 ILE 159 HG23 0.16 0.02 -0.11 -0.04 0.93 0.96 2k2gA16 ILE 159 HD13 0.05 -0.02 0.03 -0.04 0.88 0.90 2k2gA16 LEU 160 H -0.01 0.17 0.05 -0.55 8.37 8.03 2k2gA16 LEU 160 HA -0.01 0.10 1.02 -0.75 4.35 4.71 2k2gA16 LEU 160 HB2 -0.03 -0.00 0.12 -0.04 1.64 1.68 2k2gA16 LEU 160 HB3 -0.06 0.06 -0.01 -0.04 1.64 1.59 2k2gA16 LEU 160 HG -0.03 0.00 0.07 -0.04 1.64 1.63 2k2gA16 LEU 160 HD13 -0.03 0.01 -0.10 -0.04 0.93 0.78 2k2gA16 LEU 160 HD23 -0.02 -0.00 -0.01 -0.04 0.89 0.82 2k2gA16 VAL 161 H -0.04 0.80 0.43 -0.55 8.24 8.88 2k2gA16 VAL 161 HA -0.18 0.19 0.82 -0.75 4.13 4.21 2k2gA16 VAL 161 HB -0.10 -0.07 0.06 -0.04 2.12 1.97 2k2gA16 VAL 161 HG13 -0.52 -0.01 -0.10 -0.04 0.97 0.29 2k2gA16 VAL 161 HG23 0.07 0.02 -0.18 -0.04 0.95 0.83 2k2gA16 VAL 162 H -0.32 0.30 0.17 -0.55 8.24 7.84 2k2gA16 VAL 162 HA -0.14 0.09 0.78 -0.75 4.13 4.11 2k2gA16 VAL 162 HB 0.10 0.10 0.04 -0.04 2.12 2.32 2k2gA16 VAL 162 HG13 0.08 -0.00 -0.15 -0.04 0.97 0.86 2k2gA16 VAL 162 HG23 -0.03 0.03 -0.31 -0.04 0.95 0.59 2k2gA16 PHE 163 H 0.25 0.15 0.07 -0.55 8.34 8.26 2k2gA16 PHE 163 HA 0.01 0.22 0.97 -0.75 4.62 5.06 2k2gA16 PHE 163 HB2 -0.09 -0.14 0.04 -0.04 3.15 2.92 2k2gA16 PHE 163 HB3 -0.12 0.06 0.03 -0.04 3.06 2.99 2k2gA16 PHE 163 HD2 -0.29 0.04 -0.04 -0.04 7.28 6.95 2k2gA16 PHE 163 HE2 -0.61 0.09 -0.05 -0.04 7.38 6.77 2k2gA16 PHE 163 HZ -0.48 0.07 -0.09 -0.04 7.32 6.77 2k2gA16 ALA 164 H 0.09 0.48 0.31 -0.55 8.40 8.74 2k2gA16 ALA 164 HA 0.05 0.08 0.47 -0.75 4.34 4.19 2k2gA16 ALA 164 HB3 -0.12 0.05 -0.15 -0.04 1.41 1.15 2k2gA16 ARG 165 H 0.03 0.29 0.13 -0.55 8.46 8.36 2k2gA16 ARG 165 HA 0.09 -0.08 0.94 -0.75 4.34 4.53 2k2gA16 ARG 165 HB2 0.09 0.03 -0.07 -0.04 1.90 1.90 2k2gA16 ARG 165 HB3 0.10 0.03 -0.21 -0.04 1.80 1.68 2k2gA16 ARG 165 HG2 0.06 -0.06 0.02 -0.04 1.67 1.65 2k2gA16 ARG 165 HG3 0.06 0.04 0.04 -0.04 1.67 1.77 2k2gA16 ARG 165 HD2 0.07 0.01 -0.07 -0.04 3.22 3.19 2k2gA16 ARG 165 HD3 0.08 0.03 -0.09 -0.04 3.22 3.20 2k2gA16 GLY 166 H 0.10 -0.00 0.15 -0.55 8.43 8.13 2k2gA16 GLY 166 HA2 0.08 -0.08 0.31 -0.51 4.01 3.82 2k2gA16 GLY 166 HA3 0.07 0.16 0.57 -0.51 4.01 4.30 2k2gA16 ALA 167 H 0.06 0.11 0.14 -0.55 8.40 8.17 2k2gA16 ALA 167 HA 0.10 -0.07 0.45 -0.75 4.34 4.06 2k2gA16 ALA 167 HB3 0.00 0.03 0.04 -0.04 1.41 1.44 2k2gA16 HIS 168 H -0.04 -0.13 0.13 -0.55 8.41 7.83 2k2gA16 HIS 168 HA -0.05 0.12 0.51 -0.75 4.63 4.45 2k2gA16 HIS 168 HB2 -0.04 0.01 -0.06 -0.04 3.26 3.14 2k2gA16 HIS 168 HB3 0.01 0.12 -0.41 -0.04 3.20 2.87 2k2gA16 HIS 168 HD2 -0.32 0.04 -0.24 -0.04 6.97 6.40 2k2gA16 HIS 168 HE1 0.13 0.14 0.01 -0.04 7.75 7.98 2k2gA16 GLY 169 H -1.13 -0.09 0.08 -0.55 8.43 6.75 2k2gA16 GLY 169 HA2 -0.51 0.13 0.23 -0.51 4.01 3.35 2k2gA16 GLY 169 HA3 -0.38 0.09 0.15 -0.51 4.01 3.36 2k2gA16 ASP 170 H -0.17 0.15 0.01 -0.55 8.40 7.84 2k2gA16 ASP 170 HA -0.59 0.14 0.54 -0.75 4.63 3.97 2k2gA16 ASP 170 HB2 -0.08 -0.02 0.17 -0.04 2.71 2.74 2k2gA16 ASP 170 HB3 -0.30 0.03 0.03 -0.04 2.70 2.42 2k2gA16 PHE 171 H -0.65 0.30 0.06 -0.55 8.34 7.50 2k2gA16 PHE 171 HA -0.06 0.03 0.34 -0.75 4.62 4.18 2k2gA16 PHE 171 HB2 -0.19 0.09 0.19 -0.04 3.15 3.20 2k2gA16 PHE 171 HB3 -0.02 -0.00 0.02 -0.04 3.06 3.01 2k2gA16 PHE 171 HD2 -0.13 0.10 -0.16 -0.04 7.28 7.04 2k2gA16 PHE 171 HE2 -0.07 0.02 -0.04 -0.04 7.38 7.24 2k2gA16 PHE 171 HZ -0.05 0.02 -0.04 -0.04 7.32 7.21 2k2gA16 HIS 172 H 0.04 0.86 0.26 -0.55 8.41 9.03 2k2gA16 HIS 172 HA -0.23 0.05 0.35 -0.75 4.63 4.06 2k2gA16 HIS 172 HB2 -0.00 -0.01 0.11 -0.04 3.26 3.32 2k2gA16 HIS 172 HB3 -0.39 0.02 0.06 -0.04 3.20 2.85 2k2gA16 HIS 172 HD2 0.01 -0.07 -0.14 -0.04 6.97 6.73 2k2gA16 HIS 172 HE1 0.02 -0.01 0.00 -0.04 7.75 7.72 2k2gA16 ALA 173 H -0.16 0.73 0.22 -0.55 8.40 8.65 2k2gA16 ALA 173 HA -0.25 -0.18 0.17 -0.75 4.34 3.33 2k2gA16 ALA 173 HB3 -0.09 0.00 -0.01 -0.04 1.41 1.27 2k2gA16 PHE 174 H -0.01 0.01 0.12 -0.55 8.34 7.90 2k2gA16 PHE 174 HA 0.04 0.15 0.79 -0.75 4.62 4.85 2k2gA16 PHE 174 HB2 -0.20 -0.07 0.07 -0.04 3.15 2.91 2k2gA16 PHE 174 HB3 0.01 0.01 -0.10 -0.04 3.06 2.94 2k2gA16 PHE 174 HD2 -0.11 -0.12 -0.04 -0.04 7.28 6.97 2k2gA16 PHE 174 HE2 0.03 -0.08 -0.04 -0.04 7.38 7.25 2k2gA16 PHE 174 HZ 0.10 -0.06 -0.03 -0.04 7.32 7.29 2k2gA16 ASP 175 H 0.19 0.24 -0.15 -0.55 8.40 8.14 2k2gA16 ASP 175 HA 0.21 0.05 0.23 -0.75 4.63 4.37 2k2gA16 ASP 175 HB2 0.13 -0.15 0.08 -0.04 2.71 2.73 2k2gA16 ASP 175 HB3 0.19 0.33 0.27 -0.04 2.70 3.45 2k2gA16 GLY 176 H 0.09 0.04 -0.05 -0.55 8.43 7.96 2k2gA16 GLY 176 HA2 0.05 -0.04 0.34 -0.51 4.01 3.85 2k2gA16 GLY 176 HA3 0.05 0.08 0.25 -0.51 4.01 3.88 2k2gA16 LYS 177 H 0.05 0.00 0.03 -0.55 8.42 7.94 2k2gA16 LYS 177 HA 0.05 -0.02 0.22 -0.75 4.32 3.82 2k2gA16 LYS 177 HB2 0.04 -0.01 0.13 -0.04 1.87 1.99 2k2gA16 LYS 177 HB3 0.03 -0.02 0.14 -0.04 1.79 1.89 2k2gA16 LYS 177 HG2 0.01 0.00 -0.19 -0.04 1.46 1.24 2k2gA16 LYS 177 HG3 0.03 0.10 -0.07 -0.04 1.46 1.48 2k2gA16 LYS 177 HD2 0.03 0.01 0.04 -0.04 1.69 1.73 2k2gA16 LYS 177 HD3 0.01 -0.03 -0.02 -0.04 1.68 1.60 2k2gA16 LYS 177 HE2 -0.00 -0.04 -0.01 -0.04 2.99 2.89 2k2gA16 LYS 177 HE3 0.03 0.07 0.05 -0.04 2.99 3.10 2k2gA16 GLY 178 H 0.03 0.16 0.22 -0.55 8.43 8.29 2k2gA16 GLY 178 HA2 0.00 -0.06 0.28 -0.51 4.01 3.72 2k2gA16 GLY 178 HA3 0.01 0.13 0.84 -0.51 4.01 4.48 2k2gA16 GLY 179 H 0.00 0.06 0.10 -0.55 8.43 8.05 2k2gA16 GLY 179 HA2 0.01 -0.02 0.39 -0.51 4.01 3.87 2k2gA16 GLY 179 HA3 0.03 0.02 0.39 -0.51 4.01 3.93 2k2gA16 ILE 180 H 0.06 0.22 0.43 -0.55 8.25 8.41 2k2gA16 ILE 180 HA 0.05 0.03 0.64 -0.75 4.18 4.14 2k2gA16 ILE 180 HB 0.13 0.13 0.12 -0.04 1.89 2.22 2k2gA16 ILE 180 HG12 0.08 0.02 0.04 -0.04 1.49 1.59 2k2gA16 ILE 180 HG13 0.08 -0.06 0.07 -0.04 1.21 1.26 2k2gA16 ILE 180 HG23 0.10 -0.04 -0.00 -0.04 0.93 0.95 2k2gA16 ILE 180 HD13 0.18 -0.00 0.01 -0.04 0.88 1.02 2k2gA16 LEU 181 H 0.05 0.05 0.25 -0.55 8.37 8.17 2k2gA16 LEU 181 HA 0.08 0.17 0.82 -0.75 4.35 4.67 2k2gA16 LEU 181 HB2 0.05 0.03 0.02 -0.04 1.64 1.70 2k2gA16 LEU 181 HB3 0.04 -0.06 0.05 -0.04 1.64 1.63 2k2gA16 LEU 181 HG -0.00 0.08 -0.34 -0.04 1.64 1.34 2k2gA16 LEU 181 HD13 -0.05 -0.01 -0.05 -0.04 0.93 0.77 2k2gA16 LEU 181 HD23 -0.04 0.06 -0.21 -0.04 0.89 0.65 2k2gA16 ALA 182 H 0.04 0.07 0.25 -0.55 8.40 8.22 2k2gA16 ALA 182 HA -0.09 -0.01 0.62 -0.75 4.34 4.10 2k2gA16 ALA 182 HB3 -0.20 0.05 -0.03 -0.04 1.41 1.18 2k2gA16 HIS 183 H -0.71 0.32 0.26 -0.55 8.41 7.73 2k2gA16 HIS 183 HA -0.26 0.14 0.78 -0.75 4.63 4.54 2k2gA16 HIS 183 HB2 -0.38 0.01 0.02 -0.04 3.26 2.88 2k2gA16 HIS 183 HB3 -0.18 -0.01 -0.21 -0.04 3.20 2.76 2k2gA16 HIS 183 HD2 -0.41 -0.07 -0.24 -0.04 6.97 6.20 2k2gA16 HIS 183 HE1 0.25 -0.03 -0.31 -0.04 7.75 7.61 2k2gA16 ALA 184 H -0.30 0.26 0.15 -0.55 8.40 7.96 2k2gA16 ALA 184 HA -0.71 0.03 0.66 -0.75 4.34 3.55 2k2gA16 ALA 184 HB3 -0.52 0.06 -0.07 -0.04 1.41 0.83 2k2gA16 PHE 185 H -0.79 0.14 0.07 -0.55 8.34 7.21 2k2gA16 PHE 185 HA -0.02 0.05 0.67 -0.75 4.62 4.56 2k2gA16 PHE 185 HB2 0.02 0.11 -0.27 -0.04 3.15 2.97 2k2gA16 PHE 185 HB3 0.02 -0.02 -0.01 -0.04 3.06 3.00 2k2gA16 PHE 185 HD2 -0.01 0.02 -0.14 -0.04 7.28 7.10 2k2gA16 PHE 185 HE2 0.00 0.08 -0.21 -0.04 7.38 7.21 2k2gA16 PHE 185 HZ 0.20 -0.02 -0.09 -0.04 7.32 7.37 2k2gA16 GLY 186 H 0.18 0.03 0.12 -0.55 8.43 8.21 2k2gA16 GLY 186 HA2 0.12 0.18 0.51 -0.51 4.01 4.30 2k2gA16 GLY 186 HA3 0.10 0.00 0.33 -0.51 4.01 3.94 2k2gA16 PRO 187 HA 0.08 0.03 0.38 -0.51 4.44 4.42 2k2gA16 PRO 187 HB2 0.06 -0.08 0.15 -0.04 2.28 2.36 2k2gA16 PRO 187 HB3 0.05 0.04 0.07 -0.04 2.02 2.15 2k2gA16 PRO 187 HG2 0.04 -0.01 0.11 -0.04 2.03 2.13 2k2gA16 PRO 187 HG3 0.04 0.08 0.11 -0.04 2.03 2.22 2k2gA16 PRO 187 HD2 0.09 -0.06 0.23 -0.04 3.68 3.90 2k2gA16 PRO 187 HD3 0.06 0.17 0.20 -0.04 3.65 4.04 2k2gA16 GLY 188 H 0.20 0.08 0.21 -0.55 8.43 8.38 2k2gA16 GLY 188 HA2 0.21 0.41 0.45 -0.51 4.01 4.58 2k2gA16 GLY 188 HA3 0.48 -0.05 0.45 -0.51 4.01 4.37 2k2gA16 SER 189 H 0.09 0.84 0.45 -0.55 8.46 9.29 2k2gA16 SER 189 HA 0.02 0.15 0.60 -0.75 4.49 4.50 2k2gA16 SER 189 HB2 -0.01 -0.23 0.11 -0.04 3.95 3.78 2k2gA16 SER 189 HB3 -0.01 -0.06 0.14 -0.04 3.93 3.96 2k2gA16 GLY 190 H -0.03 0.15 0.13 -0.55 8.43 8.14 2k2gA16 GLY 190 HA2 -0.06 0.12 0.33 -0.51 4.01 3.89 2k2gA16 GLY 190 HA3 -0.04 0.01 0.33 -0.51 4.01 3.81 2k2gA16 ILE 191 H -0.04 -0.05 -0.30 -0.55 8.25 7.31 2k2gA16 ILE 191 HA 0.02 0.21 0.84 -0.75 4.18 4.50 2k2gA16 ILE 191 HB -0.04 0.01 -0.02 -0.04 1.89 1.80 2k2gA16 ILE 191 HG12 -0.08 -0.02 -0.05 -0.04 1.49 1.30 2k2gA16 ILE 191 HG13 0.07 0.06 0.09 -0.04 1.21 1.39 2k2gA16 ILE 191 HG23 -0.17 -0.02 -0.11 -0.04 0.93 0.58 2k2gA16 ILE 191 HD13 -0.05 -0.00 -0.02 -0.04 0.88 0.76 2k2gA16 GLY 192 H -0.02 -0.17 -0.30 -0.55 8.43 7.39 2k2gA16 GLY 192 HA2 0.03 -0.01 0.32 -0.51 4.01 3.84 2k2gA16 GLY 192 HA3 0.06 0.10 0.44 -0.51 4.01 4.11 2k2gA16 GLY 193 H 0.32 0.91 -0.33 -0.55 8.43 8.79 2k2gA16 GLY 193 HA2 0.15 0.18 0.62 -0.51 4.01 4.45 2k2gA16 GLY 193 HA3 0.09 0.12 0.25 -0.51 4.01 3.96 2k2gA16 ASP 194 H 0.09 0.20 0.12 -0.55 8.40 8.27 2k2gA16 ASP 194 HA -0.06 -0.06 0.61 -0.75 4.63 4.36 2k2gA16 ASP 194 HB2 0.01 0.01 0.23 -0.04 2.71 2.92 2k2gA16 ASP 194 HB3 0.09 -0.01 0.28 -0.04 2.70 3.01 2k2gA16 ALA 195 H -0.16 1.12 0.50 -0.55 8.40 9.32 2k2gA16 ALA 195 HA -0.53 -0.04 0.34 -0.75 4.34 3.35 2k2gA16 ALA 195 HB3 -0.54 -0.02 0.24 -0.04 1.41 1.04 2k2gA16 HIS 196 H -0.19 0.26 0.24 -0.55 8.41 8.17 2k2gA16 HIS 196 HA -0.08 0.08 0.82 -0.75 4.63 4.69 2k2gA16 HIS 196 HB2 0.59 -0.10 -0.09 -0.04 3.26 3.62 2k2gA16 HIS 196 HB3 0.07 0.08 0.05 -0.04 3.20 3.35 2k2gA16 HIS 196 HD2 0.15 -0.09 -0.12 -0.04 6.97 6.86 2k2gA16 HIS 196 HE1 0.44 -0.10 -0.06 -0.04 7.75 7.98 2k2gA16 PHE 197 H -0.05 0.61 0.37 -0.55 8.34 8.72 2k2gA16 PHE 197 HA -0.37 0.09 0.88 -0.75 4.62 4.47 2k2gA16 PHE 197 HB2 -0.57 -0.06 0.06 -0.04 3.15 2.54 2k2gA16 PHE 197 HB3 -0.16 0.04 -0.02 -0.04 3.06 2.87 2k2gA16 PHE 197 HD2 -0.42 -0.04 -0.10 -0.04 7.28 6.69 2k2gA16 PHE 197 HE2 -0.24 0.02 -0.10 -0.04 7.38 7.02 2k2gA16 PHE 197 HZ -0.21 0.02 -0.08 -0.04 7.32 7.01 2k2gA16 ASP 198 H 0.05 0.19 0.23 -0.55 8.40 8.31 2k2gA16 ASP 198 HA 0.15 0.18 0.79 -0.75 4.63 5.00 2k2gA16 ASP 198 HB2 0.25 0.03 -0.12 -0.04 2.71 2.83 2k2gA16 ASP 198 HB3 0.23 0.24 -0.02 -0.04 2.70 3.11 2k2gA16 GLU 199 H 0.18 0.80 0.49 -0.55 8.60 9.52 2k2gA16 GLU 199 HA 0.72 0.13 0.68 -0.75 4.29 5.07 2k2gA16 GLU 199 HB2 0.16 -0.08 -0.04 -0.04 2.09 2.09 2k2gA16 GLU 199 HB3 0.16 0.06 -0.24 -0.04 1.99 1.92 2k2gA16 GLU 199 HG2 0.17 0.02 -0.15 -0.04 2.34 2.34 2k2gA16 GLU 199 HG3 0.35 0.04 0.11 -0.04 2.34 2.80 2k2gA16 ASP 200 H 0.20 0.05 0.00 -0.55 8.40 8.11 2k2gA16 ASP 200 HA 0.12 0.01 0.34 -0.75 4.63 4.34 2k2gA16 ASP 200 HB2 0.13 -0.13 0.09 -0.04 2.71 2.76 2k2gA16 ASP 200 HB3 0.12 0.15 -0.20 -0.04 2.70 2.73 2k2gA16 GLU 201 H 0.18 -0.04 -1.09 -0.55 8.60 7.11 2k2gA16 GLU 201 HA 0.00 0.12 0.67 -0.75 4.29 4.32 2k2gA16 GLU 201 HB2 -0.39 0.05 -0.09 -0.04 2.09 1.62 2k2gA16 GLU 201 HB3 -0.27 -0.10 0.08 -0.04 1.99 1.66 2k2gA16 GLU 201 HG2 0.03 -0.10 -0.20 -0.04 2.34 2.03 2k2gA16 GLU 201 HG3 -0.08 0.07 -0.03 -0.04 2.34 2.26 2k2gA16 PHE 202 H -0.06 0.10 0.11 -0.55 8.34 7.94 2k2gA16 PHE 202 HA -0.02 0.19 0.81 -0.75 4.62 4.84 2k2gA16 PHE 202 HB2 -0.06 0.04 0.08 -0.04 3.15 3.16 2k2gA16 PHE 202 HB3 -0.12 -0.09 0.18 -0.04 3.06 3.00 2k2gA16 PHE 202 HD2 -0.02 -0.06 -0.08 -0.04 7.28 7.08 2k2gA16 PHE 202 HE2 0.02 -0.04 -0.02 -0.04 7.38 7.29 2k2gA16 PHE 202 HZ 0.03 -0.02 0.01 -0.04 7.32 7.29 2k2gA16 TRP 203 H -0.24 0.24 0.15 -0.55 7.97 7.58 2k2gA16 TRP 203 HA -0.09 0.10 0.76 -0.75 4.62 4.63 2k2gA16 TRP 203 HB2 -0.20 0.02 0.03 -0.04 3.23 3.04 2k2gA16 TRP 203 HB3 -0.11 -0.01 0.02 -0.04 3.23 3.08 2k2gA16 TRP 203 HD1 -0.04 0.13 -0.01 -0.04 7.22 7.26 2k2gA16 TRP 203 HE1 0.08 0.18 0.14 -0.04 10.20 10.55 2k2gA16 TRP 203 HE3 -0.00 -0.02 -0.05 -0.04 7.59 7.48 2k2gA16 TRP 203 HZ2 0.11 0.25 0.04 -0.04 7.44 7.80 2k2gA16 TRP 203 HZ3 0.06 -0.13 -0.75 -0.04 7.13 6.26 2k2gA16 TRP 203 HH2 0.10 0.04 -0.15 -0.04 7.19 7.15 2k2gA16 THR 204 H 0.23 0.30 0.24 -0.55 8.28 8.49 2k2gA16 THR 204 HA 0.01 0.18 0.64 -0.75 4.39 4.46 2k2gA16 THR 204 HB 0.10 -0.15 0.02 -0.04 4.32 4.24 2k2gA16 THR 204 HG23 0.17 0.05 -0.24 -0.04 1.22 1.16 2k2gA16 THR 205 H 0.08 0.10 0.19 -0.55 8.28 8.09 2k2gA16 THR 205 HA 0.08 0.23 0.96 -0.75 4.39 4.90 2k2gA16 THR 205 HB 0.04 0.05 0.09 -0.04 4.32 4.46 2k2gA16 THR 205 HG23 0.01 0.02 -0.09 -0.04 1.22 1.12 2k2gA16 HIS 206 H 0.16 0.01 0.16 -0.55 8.41 8.19 2k2gA16 HIS 206 HA 0.04 0.11 0.44 -0.75 4.63 4.47 2k2gA16 HIS 206 HB2 0.03 -0.04 0.14 -0.04 3.26 3.36 2k2gA16 HIS 206 HB3 0.04 0.03 0.01 -0.04 3.20 3.24 2k2gA16 HIS 206 HD2 0.03 0.00 0.02 -0.04 6.97 6.98 2k2gA16 HIS 206 HE1 0.03 -0.00 0.06 -0.04 7.75 7.80 2k2gA16 SER 207 H 0.06 -0.20 -1.05 -0.55 8.46 6.72 2k2gA16 SER 207 HA -0.11 -0.07 0.13 -0.75 4.49 3.69 2k2gA16 SER 207 HB2 -0.02 0.14 0.32 -0.04 3.95 4.35 2k2gA16 SER 207 HB3 -0.15 -0.04 -0.05 -0.04 3.93 3.64 2k2gA16 GLY 208 H -0.12 0.10 -0.25 -0.55 8.43 7.61 2k2gA16 GLY 208 HA2 -0.05 0.18 0.46 -0.51 4.01 4.10 2k2gA16 GLY 208 HA3 0.00 -0.05 0.24 -0.51 4.01 3.70 2k2gA16 GLY 209 H 0.03 0.06 -0.00 -0.55 8.43 7.97 2k2gA16 GLY 209 HA2 -0.06 0.10 0.39 -0.51 4.01 3.93 2k2gA16 GLY 209 HA3 -0.04 0.08 0.43 -0.51 4.01 3.97 2k2gA16 THR 210 H -0.31 0.26 0.17 -0.55 8.28 7.85 2k2gA16 THR 210 HA -0.18 0.18 0.67 -0.75 4.39 4.31 2k2gA16 THR 210 HB -1.57 -0.04 -0.05 -0.04 4.32 2.63 2k2gA16 THR 210 HG23 -0.19 0.03 -0.09 -0.04 1.22 0.92 2k2gA16 ASN 211 H 0.03 0.25 0.08 -0.55 8.53 8.34 2k2gA16 ASN 211 HA 0.12 0.11 0.83 -0.75 4.76 5.06 2k2gA16 ASN 211 HB2 0.11 0.13 0.15 -0.04 2.88 3.23 2k2gA16 ASN 211 HB3 0.20 -0.23 0.06 -0.04 2.79 2.78 2k2gA16 ASN 211 HD21 -0.15 0.05 -0.00 -0.04 7.03 6.89 2k2gA16 ASN 211 HD22 -1.24 0.08 -0.10 -0.04 7.74 6.44 2k2gA16 LEU 212 H 0.35 0.27 0.17 -0.55 8.37 8.61 2k2gA16 LEU 212 HA 0.28 0.15 0.42 -0.75 4.35 4.45 2k2gA16 LEU 212 HB2 -0.06 0.03 0.08 -0.04 1.64 1.65 2k2gA16 LEU 212 HB3 0.07 0.01 0.10 -0.04 1.64 1.78 2k2gA16 LEU 212 HG -0.08 0.01 -0.12 -0.04 1.64 1.40 2k2gA16 LEU 212 HD13 -0.48 0.01 0.00 -0.04 0.93 0.42 2k2gA16 LEU 212 HD23 -0.27 0.03 -0.00 -0.04 0.89 0.60 2k2gA16 PHE 213 H 0.29 0.05 -0.10 -0.55 8.34 8.02 2k2gA16 PHE 213 HA -0.04 0.18 0.46 -0.75 4.62 4.46 2k2gA16 PHE 213 HB2 0.03 -0.01 0.13 -0.04 3.15 3.27 2k2gA16 PHE 213 HB3 0.10 -0.07 0.14 -0.04 3.06 3.19 2k2gA16 PHE 213 HD2 -0.02 0.02 0.00 -0.04 7.28 7.24 2k2gA16 PHE 213 HE2 -0.44 0.01 -0.19 -0.04 7.38 6.72 2k2gA16 PHE 213 HZ -0.41 0.15 -0.06 -0.04 7.32 6.96 2k2gA16 LEU 214 H 0.31 0.02 -0.08 -0.55 8.37 8.08 2k2gA16 LEU 214 HA 0.07 0.09 0.35 -0.75 4.35 4.11 2k2gA16 LEU 214 HB2 0.26 -0.11 0.09 -0.04 1.64 1.83 2k2gA16 LEU 214 HB3 0.23 0.21 0.01 -0.04 1.64 2.05 2k2gA16 LEU 214 HG 0.52 0.04 0.06 -0.04 1.64 2.22 2k2gA16 LEU 214 HD13 0.58 0.03 0.05 -0.04 0.93 1.54 2k2gA16 LEU 214 HD23 0.32 -0.02 0.08 -0.04 0.89 1.24 2k2gA16 THR 215 H 0.16 0.14 -0.66 -0.55 8.28 7.37 2k2gA16 THR 215 HA 0.16 0.16 0.43 -0.75 4.39 4.38 2k2gA16 THR 215 HB 0.28 -0.02 0.11 -0.04 4.32 4.65 2k2gA16 THR 215 HG23 0.25 -0.01 -0.12 -0.04 1.22 1.30 2k2gA16 ALA 216 H 0.01 0.41 -0.23 -0.55 8.40 8.04 2k2gA16 ALA 216 HA 0.05 -0.03 0.36 -0.75 4.34 3.97 2k2gA16 ALA 216 HB3 -0.25 0.04 0.15 -0.04 1.41 1.30 2k2gA16 VAL 217 H -0.31 0.41 -0.11 -0.55 8.24 7.69 2k2gA16 VAL 217 HA 0.23 0.01 0.24 -0.75 4.13 3.86 2k2gA16 VAL 217 HB -0.07 0.14 -0.00 -0.04 2.12 2.15 2k2gA16 VAL 217 HG13 -0.39 -0.01 -0.11 -0.04 0.97 0.42 2k2gA16 VAL 217 HG23 -0.87 0.03 0.04 -0.04 0.95 0.11 2k2gA16 HIS 218 H 0.17 0.23 -0.70 -0.55 8.41 7.57 2k2gA16 HIS 218 HA 0.20 0.01 0.37 -0.75 4.63 4.45 2k2gA16 HIS 218 HB2 0.08 0.14 0.01 -0.04 3.26 3.46 2k2gA16 HIS 218 HB3 0.05 0.09 0.17 -0.04 3.20 3.46 2k2gA16 HIS 218 HD2 -0.03 -0.07 -0.09 -0.04 6.97 6.72 2k2gA16 HIS 218 HE1 -0.27 -0.07 -0.05 -0.04 7.75 7.32 2k2gA16 GLU 219 H 0.06 0.68 0.10 -0.55 8.60 8.89 2k2gA16 GLU 219 HA -0.29 -0.01 0.30 -0.75 4.29 3.54 2k2gA16 GLU 219 HB2 -0.03 0.03 0.11 -0.04 2.09 2.16 2k2gA16 GLU 219 HB3 -0.31 -0.03 -0.07 -0.04 1.99 1.55 2k2gA16 GLU 219 HG2 -0.25 -0.05 -0.06 -0.04 2.34 1.94 2k2gA16 GLU 219 HG3 -0.03 0.23 -0.01 -0.04 2.34 2.48 2k2gA16 ILE 220 H -0.03 0.75 -0.17 -0.55 8.25 8.25 2k2gA16 ILE 220 HA -0.08 -0.01 0.30 -0.75 4.18 3.63 2k2gA16 ILE 220 HB -0.00 0.11 -0.09 -0.04 1.89 1.87 2k2gA16 ILE 220 HG12 -0.27 -0.04 -0.07 -0.04 1.49 1.07 2k2gA16 ILE 220 HG13 -0.16 0.06 -0.04 -0.04 1.21 1.03 2k2gA16 ILE 220 HG23 -0.32 -0.02 -0.13 -0.04 0.93 0.42 2k2gA16 ILE 220 HD13 -0.69 -0.03 -0.25 -0.04 0.88 -0.13 2k2gA16 GLY 221 H -0.00 0.34 -0.61 -0.55 8.43 7.61 2k2gA16 GLY 221 HA2 -0.59 -0.06 0.30 -0.51 4.01 3.15 2k2gA16 GLY 221 HA3 -0.07 0.10 0.28 -0.51 4.01 3.81 2k2gA16 HIS 222 H 0.12 0.37 -0.32 -0.55 8.41 8.03 2k2gA16 HIS 222 HA -0.08 0.16 0.27 -0.75 4.63 4.22 2k2gA16 HIS 222 HB2 -0.12 0.15 0.01 -0.04 3.26 3.26 2k2gA16 HIS 222 HB3 -0.06 -0.05 -0.18 -0.04 3.20 2.86 2k2gA16 HIS 222 HD2 -0.30 0.18 0.00 -0.04 6.97 6.81 2k2gA16 HIS 222 HE1 0.08 -0.09 -0.02 -0.04 7.75 7.68 2k2gA16 SER 223 H -0.03 0.33 -0.34 -0.55 8.46 7.88 2k2gA16 SER 223 HA 0.02 0.02 0.38 -0.75 4.49 4.16 2k2gA16 SER 223 HB2 -0.07 0.03 0.05 -0.04 3.95 3.92 2k2gA16 SER 223 HB3 0.06 -0.11 0.03 -0.04 3.93 3.87 2k2gA16 LEU 224 H -0.21 0.38 -0.25 -0.55 8.37 7.74 2k2gA16 LEU 224 HA -0.16 0.09 0.53 -0.75 4.35 4.06 2k2gA16 LEU 224 HB2 -0.27 0.02 0.18 -0.04 1.64 1.52 2k2gA16 LEU 224 HB3 -0.17 -0.01 0.17 -0.04 1.64 1.58 2k2gA16 LEU 224 HG -0.44 0.07 0.02 -0.04 1.64 1.26 2k2gA16 LEU 224 HD13 -0.48 -0.03 -0.02 -0.04 0.93 0.35 2k2gA16 LEU 224 HD23 -0.09 -0.00 -0.14 -0.04 0.89 0.61 2k2gA16 GLY 225 H -0.10 0.53 -0.80 -0.55 8.43 7.52 2k2gA16 GLY 225 HA2 -0.07 0.01 0.28 -0.51 4.01 3.72 2k2gA16 GLY 225 HA3 -0.09 -0.09 0.31 -0.51 4.01 3.63 2k2gA16 LEU 226 H -0.14 0.16 -1.00 -0.55 8.37 6.84 2k2gA16 LEU 226 HA -0.07 -0.00 0.55 -0.75 4.35 4.07 2k2gA16 LEU 226 HB2 -0.14 0.08 0.02 -0.04 1.64 1.55 2k2gA16 LEU 226 HB3 -0.13 -0.07 -0.18 -0.04 1.64 1.23 2k2gA16 LEU 226 HG 0.01 -0.02 -0.05 -0.04 1.64 1.54 2k2gA16 LEU 226 HD13 0.02 -0.00 -0.05 -0.04 0.93 0.85 2k2gA16 LEU 226 HD23 0.10 -0.03 -0.08 -0.04 0.89 0.84 2k2gA16 GLY 227 H -0.04 0.07 0.11 -0.55 8.43 8.03 2k2gA16 GLY 227 HA2 -0.18 0.11 0.48 -0.51 4.01 3.91 2k2gA16 GLY 227 HA3 -0.06 -0.01 0.34 -0.51 4.01 3.77 2k2gA16 HIS 228 H -0.00 0.09 0.14 -0.55 8.41 8.10 2k2gA16 HIS 228 HA 0.09 0.15 0.72 -0.75 4.63 4.83 2k2gA16 HIS 228 HB2 0.04 -0.04 0.09 -0.04 3.26 3.32 2k2gA16 HIS 228 HB3 0.08 0.06 0.03 -0.04 3.20 3.33 2k2gA16 HIS 228 HD2 -0.10 0.17 -0.49 -0.04 6.97 6.51 2k2gA16 HIS 228 HE1 0.20 -0.03 -0.02 -0.04 7.75 7.85 2k2gA16 SER 229 H 0.14 0.08 0.06 -0.55 8.46 8.20 2k2gA16 SER 229 HA 0.08 0.21 0.73 -0.75 4.49 4.76 2k2gA16 SER 229 HB2 0.06 -0.16 0.10 -0.04 3.95 3.90 2k2gA16 SER 229 HB3 0.09 0.08 -0.03 -0.04 3.93 4.03 2k2gA16 SER 230 H 0.04 0.08 -0.05 -0.55 8.46 7.99 2k2gA16 SER 230 HA 0.10 0.23 0.74 -0.75 4.49 4.80 2k2gA16 SER 230 HB2 0.01 -0.02 0.15 -0.04 3.95 4.05 2k2gA16 SER 230 HB3 0.02 -0.01 0.17 -0.04 3.93 4.08 2k2gA16 ASP 231 H -0.04 0.14 0.13 -0.55 8.40 8.08 2k2gA16 ASP 231 HA -0.39 0.12 0.48 -0.75 4.63 4.09 2k2gA16 ASP 231 HB2 -0.08 0.02 0.18 -0.04 2.71 2.80 2k2gA16 ASP 231 HB3 -0.15 -0.02 0.02 -0.04 2.70 2.52 2k2gA16 PRO 232 HA -0.02 0.05 0.25 -0.51 4.44 4.21 2k2gA16 PRO 232 HB2 0.01 0.01 -0.01 -0.04 2.28 2.25 2k2gA16 PRO 232 HB3 0.00 0.08 0.08 -0.04 2.02 2.14 2k2gA16 PRO 232 HG2 0.01 0.00 0.01 -0.04 2.03 2.01 2k2gA16 PRO 232 HG3 -0.00 0.11 0.07 -0.04 2.03 2.16 2k2gA16 PRO 232 HD2 -0.03 -0.11 0.17 -0.04 3.68 3.66 2k2gA16 PRO 232 HD3 -0.03 0.17 0.14 -0.04 3.65 3.89 2k2gA16 LYS 233 H -0.04 0.11 0.10 -0.55 8.42 8.04 2k2gA16 LYS 233 HA 0.05 0.10 0.35 -0.75 4.32 4.06 2k2gA16 LYS 233 HB2 -0.00 -0.15 -0.07 -0.04 1.87 1.60 2k2gA16 LYS 233 HB3 0.01 0.02 0.23 -0.04 1.79 2.01 2k2gA16 LYS 233 HG2 0.05 0.08 0.07 -0.04 1.46 1.62 2k2gA16 LYS 233 HG3 0.00 -0.03 0.06 -0.04 1.46 1.45 2k2gA16 LYS 233 HD2 -0.01 -0.09 0.00 -0.04 1.69 1.55 2k2gA16 LYS 233 HD3 -0.02 0.03 0.04 -0.04 1.68 1.69 2k2gA16 LYS 233 HE2 -0.01 -0.00 0.00 -0.04 2.99 2.94 2k2gA16 LYS 233 HE3 -0.02 0.00 0.01 -0.04 2.99 2.94 2k2gA16 ALA 234 H -0.01 0.21 -0.68 -0.55 8.40 7.38 2k2gA16 ALA 234 HA 0.04 0.01 0.76 -0.75 4.34 4.40 2k2gA16 ALA 234 HB3 0.06 0.03 -0.01 -0.04 1.41 1.45 2k2gA16 VAL 235 H 0.06 0.14 0.19 -0.55 8.24 8.08 2k2gA16 VAL 235 HA 0.10 0.10 0.25 -0.75 4.13 3.83 2k2gA16 VAL 235 HB 0.08 -0.04 0.11 -0.04 2.12 2.23 2k2gA16 VAL 235 HG13 0.15 -0.01 -0.09 -0.04 0.97 0.98 2k2gA16 VAL 235 HG23 0.18 -0.00 0.02 -0.04 0.95 1.11 2k2gA16 MET 236 H 0.07 -0.22 -1.14 -0.55 8.47 6.63 2k2gA16 MET 236 HA -0.43 0.03 0.30 -0.75 4.52 3.67 2k2gA16 MET 236 HB2 0.10 0.01 0.02 -0.04 2.15 2.25 2k2gA16 MET 236 HB3 0.03 -0.06 0.00 -0.04 2.03 1.97 2k2gA16 MET 236 HG2 -0.46 0.05 -0.10 -0.04 2.63 2.08 2k2gA16 MET 236 HG3 -0.02 -0.22 0.00 -0.04 2.56 2.28 2k2gA16 MET 236 HE3 -0.19 -0.02 -0.13 -0.04 2.10 1.72 2k2gA16 PHE 237 H 0.08 0.17 -0.07 -0.55 8.34 7.97 2k2gA16 PHE 237 HA -0.19 -0.03 0.27 -0.75 4.62 3.92 2k2gA16 PHE 237 HB2 -0.25 0.09 0.10 -0.04 3.15 3.05 2k2gA16 PHE 237 HB3 -0.35 -0.04 -0.14 -0.04 3.06 2.48 2k2gA16 PHE 237 HD2 -0.51 -0.03 -0.13 -0.04 7.28 6.57 2k2gA16 PHE 237 HE2 -0.16 -0.04 -0.04 -0.04 7.38 7.10 2k2gA16 PHE 237 HZ -0.12 -0.02 -0.01 -0.04 7.32 7.13 2k2gA16 PRO 238 HA -0.13 0.10 0.30 -0.51 4.44 4.21 2k2gA16 PRO 238 HB2 -0.13 -0.19 0.19 -0.04 2.28 2.11 2k2gA16 PRO 238 HB3 -0.12 0.05 0.16 -0.04 2.02 2.07 2k2gA16 PRO 238 HG2 -0.52 0.01 0.09 -0.04 2.03 1.57 2k2gA16 PRO 238 HG3 -0.32 0.09 0.11 -0.04 2.03 1.87 2k2gA16 PRO 238 HD2 -2.09 0.04 0.15 -0.04 3.68 1.75 2k2gA16 PRO 238 HD3 -0.66 0.17 0.16 -0.04 3.65 3.28 2k2gA16 THR 239 H 0.06 0.12 0.08 -0.55 8.28 7.99 2k2gA16 THR 239 HA 0.22 0.31 0.74 -0.75 4.39 4.90 2k2gA16 THR 239 HB 0.08 -0.01 0.01 -0.04 4.32 4.36 2k2gA16 THR 239 HG23 0.02 0.02 -0.02 -0.04 1.22 1.20 2k2gA16 TYR 240 H 0.45 0.13 -0.18 -0.55 8.29 8.14 2k2gA16 TYR 240 HA 0.10 0.05 0.31 -0.75 4.56 4.26 2k2gA16 TYR 240 HB2 0.17 0.02 0.07 -0.04 3.06 3.29 2k2gA16 TYR 240 HB3 0.38 -0.04 0.04 -0.04 2.98 3.33 2k2gA16 TYR 240 HD2 0.10 -0.12 -0.21 -0.04 7.15 6.88 2k2gA16 TYR 240 HE2 -0.06 0.03 -0.14 -0.04 6.85 6.65 2k2gA16 LYS 241 H 0.29 -0.03 -1.20 -0.55 8.42 6.93 2k2gA16 LYS 241 HA -0.25 0.16 0.69 -0.75 4.32 4.18 2k2gA16 LYS 241 HB2 -1.50 -0.04 -0.25 -0.04 1.87 0.04 2k2gA16 LYS 241 HB3 -0.24 0.00 0.01 -0.04 1.79 1.51 2k2gA16 LYS 241 HG2 -0.19 0.05 -0.06 -0.04 1.46 1.22 2k2gA16 LYS 241 HG3 -0.30 0.03 0.02 -0.04 1.46 1.17 2k2gA16 LYS 241 HD2 -0.31 -0.04 -0.04 -0.04 1.69 1.26 2k2gA16 LYS 241 HD3 -0.13 -0.01 -0.03 -0.04 1.68 1.47 2k2gA16 LYS 241 HE2 -0.13 0.02 -0.02 -0.04 2.99 2.82 2k2gA16 LYS 241 HE3 -0.16 0.01 -0.01 -0.04 2.99 2.78 2k2gA16 TYR 242 H 0.13 0.29 -0.02 -0.55 8.29 8.14 2k2gA16 TYR 242 HA 0.06 0.01 0.42 -0.75 4.56 4.31 2k2gA16 TYR 242 HB2 0.05 0.01 0.11 -0.04 3.06 3.19 2k2gA16 TYR 242 HB3 0.01 0.04 0.08 -0.04 2.98 3.06 2k2gA16 TYR 242 HD2 0.06 0.02 -0.03 -0.04 7.15 7.17 2k2gA16 TYR 242 HE2 0.06 0.04 -0.15 -0.04 6.85 6.76 2k2gA16 VAL 243 H -0.05 0.14 0.14 -0.55 8.24 7.93 2k2gA16 VAL 243 HA -0.54 0.09 0.69 -0.75 4.13 3.62 2k2gA16 VAL 243 HB -0.19 0.01 0.01 -0.04 2.12 1.91 2k2gA16 VAL 243 HG13 -0.13 0.07 -0.30 -0.04 0.97 0.56 2k2gA16 VAL 243 HG23 -0.07 0.02 -0.09 -0.04 0.95 0.76 2k2gA16 ASP 244 H -0.35 0.17 0.07 -0.55 8.40 7.74 2k2gA16 ASP 244 HA 0.03 0.04 0.35 -0.75 4.63 4.29 2k2gA16 ASP 244 HB2 -0.04 -0.06 0.03 -0.04 2.71 2.60 2k2gA16 ASP 244 HB3 0.01 -0.02 0.13 -0.04 2.70 2.77 2k2gA16 ILE 245 H 0.08 0.15 0.21 -0.55 8.25 8.14 2k2gA16 ILE 245 HA 0.14 0.20 0.57 -0.75 4.18 4.34 2k2gA16 ILE 245 HB -1.23 0.06 0.12 -0.04 1.89 0.81 2k2gA16 ILE 245 HG12 -0.05 -0.09 0.13 -0.04 1.49 1.43 2k2gA16 ILE 245 HG13 -0.22 0.09 -0.22 -0.04 1.21 0.83 2k2gA16 ILE 245 HG23 0.10 -0.00 0.10 -0.04 0.93 1.08 2k2gA16 ILE 245 HD13 -0.15 0.01 0.03 -0.04 0.88 0.73 2k2gA16 ASN 246 H -0.01 -0.01 -0.14 -0.55 8.53 7.83 2k2gA16 ASN 246 HA -0.03 0.21 0.60 -0.75 4.76 4.79 2k2gA16 ASN 246 HB2 0.00 -0.02 0.00 -0.04 2.88 2.83 2k2gA16 ASN 246 HB3 0.00 0.08 0.08 -0.04 2.79 2.90 2k2gA16 ASN 246 HD21 0.01 -0.04 0.06 -0.04 7.03 7.02 2k2gA16 ASN 246 HD22 0.01 0.03 0.02 -0.04 7.74 7.75 2k2gA16 THR 247 H 0.03 -0.02 -0.49 -0.55 8.28 7.25 2k2gA16 THR 247 HA 0.02 0.24 0.70 -0.75 4.39 4.59 2k2gA16 THR 247 HB -0.03 0.05 0.09 -0.04 4.32 4.38 2k2gA16 THR 247 HG23 -0.02 -0.03 -0.11 -0.04 1.22 1.02 2k2gA16 PHE 248 H 0.19 -0.02 -0.63 -0.55 8.34 7.33 2k2gA16 PHE 248 HA 0.04 -0.01 0.31 -0.75 4.62 4.20 2k2gA16 PHE 248 HB2 0.23 -0.04 0.14 -0.04 3.15 3.45 2k2gA16 PHE 248 HB3 0.14 0.05 0.05 -0.04 3.06 3.27 2k2gA16 PHE 248 HD2 0.13 0.01 -0.19 -0.04 7.28 7.20 2k2gA16 PHE 248 HE2 -0.12 -0.01 -0.04 -0.04 7.38 7.17 2k2gA16 PHE 248 HZ -0.21 -0.01 -0.04 -0.04 7.32 7.02 2k2gA16 ARG 249 H -0.64 0.13 0.11 -0.55 8.46 7.51 2k2gA16 ARG 249 HA -0.07 0.05 0.65 -0.75 4.34 4.21 2k2gA16 ARG 249 HB2 -0.13 -0.03 0.07 -0.04 1.90 1.78 2k2gA16 ARG 249 HB3 -0.08 0.02 0.02 -0.04 1.80 1.72 2k2gA16 ARG 249 HG2 0.01 0.04 0.06 -0.04 1.67 1.74 2k2gA16 ARG 249 HG3 -0.02 0.16 -0.70 -0.04 1.67 1.08 2k2gA16 ARG 249 HD2 -0.04 -0.05 -0.04 -0.04 3.22 3.05 2k2gA16 ARG 249 HD3 -0.02 -0.04 -0.02 -0.04 3.22 3.10 2k2gA16 LEU 250 H -0.12 0.14 0.08 -0.55 8.37 7.93 2k2gA16 LEU 250 HA -0.24 0.03 0.44 -0.75 4.35 3.83 2k2gA16 LEU 250 HB2 -0.05 0.04 -0.01 -0.04 1.64 1.59 2k2gA16 LEU 250 HB3 -0.07 -0.08 0.10 -0.04 1.64 1.55 2k2gA16 LEU 250 HG 0.05 -0.01 0.07 -0.04 1.64 1.71 2k2gA16 LEU 250 HD13 -0.16 0.03 -0.03 -0.04 0.93 0.73 2k2gA16 LEU 250 HD23 -0.07 -0.01 -0.01 -0.04 0.89 0.75 2k2gA16 SER 251 H -0.07 0.08 0.27 -0.55 8.46 8.20 2k2gA16 SER 251 HA -0.05 0.28 0.84 -0.75 4.49 4.81 2k2gA16 SER 251 HB2 -0.05 0.18 0.15 -0.04 3.95 4.19 2k2gA16 SER 251 HB3 -0.02 -0.02 0.20 -0.04 3.93 4.04 2k2gA16 ALA 252 H -0.02 0.25 0.17 -0.55 8.40 8.25 2k2gA16 ALA 252 HA -0.00 0.14 0.36 -0.75 4.34 4.09 2k2gA16 ALA 252 HB3 -0.01 0.04 0.08 -0.04 1.41 1.49 2k2gA16 ASP 253 H -0.01 0.00 -0.52 -0.55 8.40 7.32 2k2gA16 ASP 253 HA 0.01 0.14 0.51 -0.75 4.63 4.54 2k2gA16 ASP 253 HB2 -0.00 0.00 -0.20 -0.04 2.71 2.47 2k2gA16 ASP 253 HB3 0.01 0.11 -0.13 -0.04 2.70 2.65 2k2gA16 ASP 254 H 0.01 0.08 -0.10 -0.55 8.40 7.84 2k2gA16 ASP 254 HA 0.06 0.08 0.51 -0.75 4.63 4.52 2k2gA16 ASP 254 HB2 0.01 0.17 0.29 -0.04 2.71 3.14 2k2gA16 ASP 254 HB3 -0.00 0.02 0.16 -0.04 2.70 2.83 2k2gA16 ILE 255 H 0.02 0.47 -0.27 -0.55 8.25 7.92 2k2gA16 ILE 255 HA 0.06 0.07 0.44 -0.75 4.18 3.99 2k2gA16 ILE 255 HB 0.02 0.03 0.02 -0.04 1.89 1.92 2k2gA16 ILE 255 HG12 0.02 0.03 -0.04 -0.04 1.49 1.45 2k2gA16 ILE 255 HG13 -0.00 0.01 -0.13 -0.04 1.21 1.05 2k2gA16 ILE 255 HG23 0.04 0.01 -0.03 -0.04 0.93 0.90 2k2gA16 ILE 255 HD13 -0.00 -0.02 -0.26 -0.04 0.88 0.56 2k2gA16 ARG 256 H 0.04 0.20 -0.58 -0.55 8.46 7.55 2k2gA16 ARG 256 HA 0.03 0.08 0.41 -0.75 4.34 4.11 2k2gA16 ARG 256 HB2 0.03 0.19 0.19 -0.04 1.90 2.27 2k2gA16 ARG 256 HB3 0.03 -0.02 -0.03 -0.04 1.80 1.73 2k2gA16 ARG 256 HG2 0.02 0.14 0.10 -0.04 1.67 1.89 2k2gA16 ARG 256 HG3 0.01 -0.08 0.08 -0.04 1.67 1.64 2k2gA16 ARG 256 HD2 0.02 0.02 0.02 -0.04 3.22 3.23 2k2gA16 ARG 256 HD3 0.01 -0.03 -0.00 -0.04 3.22 3.16 2k2gA16 GLY 257 H 0.06 0.24 -0.12 -0.55 8.43 8.06 2k2gA16 GLY 257 HA2 0.06 0.06 0.35 -0.51 4.01 3.97 2k2gA16 GLY 257 HA3 0.08 0.03 0.27 -0.51 4.01 3.88 2k2gA16 ILE 258 H 0.14 0.28 -0.22 -0.55 8.25 7.90 2k2gA16 ILE 258 HA 0.16 0.12 0.48 -0.75 4.18 4.18 2k2gA16 ILE 258 HB 0.42 0.01 0.10 -0.04 1.89 2.38 2k2gA16 ILE 258 HG12 0.47 0.04 -0.02 -0.04 1.49 1.93 2k2gA16 ILE 258 HG13 0.23 -0.03 -0.22 -0.04 1.21 1.16 2k2gA16 ILE 258 HG23 0.15 0.01 0.11 -0.04 0.93 1.16 2k2gA16 ILE 258 HD13 0.22 -0.01 0.04 -0.04 0.88 1.09 2k2gA16 GLN 259 H 0.10 0.46 -0.04 -0.55 8.47 8.45 2k2gA16 GLN 259 HA 0.08 -0.10 0.37 -0.75 4.36 3.96 2k2gA16 GLN 259 HB2 0.04 0.13 0.15 -0.04 2.15 2.43 2k2gA16 GLN 259 HB3 0.02 -0.03 0.00 -0.04 2.02 1.97 2k2gA16 GLN 259 HG2 0.07 0.00 0.20 -0.04 2.40 2.63 2k2gA16 GLN 259 HG3 0.04 -0.08 0.04 -0.04 2.39 2.34 2k2gA16 GLN 259 HE21 0.00 -0.02 0.01 -0.04 6.97 6.93 2k2gA16 GLN 259 HE22 0.00 0.11 0.06 -0.04 7.69 7.82 2k2gA16 SER 260 H 0.06 0.22 -1.03 -0.55 8.46 7.16 2k2gA16 SER 260 HA 0.02 -0.02 0.34 -0.75 4.49 4.07 2k2gA16 SER 260 HB2 0.03 0.03 0.10 -0.04 3.95 4.08 2k2gA16 SER 260 HB3 0.04 0.17 0.06 -0.04 3.93 4.15 2k2gA16 LEU 261 H 0.08 0.94 -0.12 -0.55 8.37 8.72 2k2gA16 LEU 261 HA 0.05 0.06 0.59 -0.75 4.35 4.30 2k2gA16 LEU 261 HB2 0.09 0.07 0.22 -0.04 1.64 1.99 2k2gA16 LEU 261 HB3 0.07 -0.04 0.01 -0.04 1.64 1.64 2k2gA16 LEU 261 HG 0.03 -0.02 0.03 -0.04 1.64 1.63 2k2gA16 LEU 261 HD13 -0.00 0.01 0.07 -0.04 0.93 0.96 2k2gA16 LEU 261 HD23 -0.02 -0.00 0.03 -0.04 0.89 0.86 2k2gA16 TYR 262 H 0.13 -0.05 0.01 -0.55 8.29 7.83 2k2gA16 TYR 262 HA 0.02 0.08 0.39 -0.75 4.56 4.29 2k2gA16 TYR 262 HB2 0.01 0.21 -0.04 -0.04 3.06 3.20 2k2gA16 TYR 262 HB3 0.03 -0.09 -0.13 -0.04 2.98 2.75 2k2gA16 TYR 262 HD2 0.01 -0.02 -0.13 -0.04 7.15 6.96 2k2gA16 TYR 262 HE2 -0.01 -0.02 0.01 -0.04 6.85 6.79 2k2gA16 GLY 263 H 0.17 -0.06 0.07 -0.55 8.43 8.06 2k2gA16 GLY 263 HA2 0.13 0.06 0.25 -0.51 4.01 3.94 2k2gA16 GLY 263 HA3 0.03 0.09 0.32 -0.51 4.01 3.93