============================================================================= 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 91.959 32.301 10.243 -99.200 -91.000 TRP 11 1.040 80.903 31.010 -1.918 -99.200 -91.000 TRP6 11 1.020 81.124 28.733 -1.208 -99.200 -91.000 HIS 14 0.900 76.837 40.152 -2.747 -99.200 -91.000 TYR 15 0.840 74.193 36.648 -6.804 -99.200 -91.000 TYR 18 0.840 69.434 25.103 -3.261 -99.200 -91.000 TYR 23 0.840 67.631 13.522 -2.692 -99.200 -91.000 TYR 34 0.840 57.365 22.013 -3.134 -99.200 -91.000 PHE 40 1.000 69.105 26.804 0.117 -99.200 -91.000 TRP 43 1.040 67.371 31.902 4.474 -99.200 -91.000 TRP6 43 1.020 67.892 33.296 6.351 -99.200 -91.000 PHE 51 1.000 69.813 32.758 -1.299 -99.200 -91.000 PHE 65 1.000 69.288 15.521 3.592 -99.200 -91.000 HIS 70 0.900 78.639 11.800 8.134 -99.200 -91.000 PHE 73 1.000 81.002 17.164 10.309 -99.200 -91.000 HIS 74 0.900 81.986 13.701 16.597 -99.200 -91.000 PHE 76 1.000 75.985 12.056 11.596 -99.200 -91.000 HIS 85 0.900 77.457 18.156 9.978 -99.200 -91.000 PHE 87 1.000 84.761 22.991 7.978 -99.200 -91.000 HIS 98 0.900 78.734 15.731 5.442 -99.200 -91.000 PHE 99 1.000 70.673 19.419 7.003 -99.200 -91.000 PHE 104 1.000 60.000 7.907 12.566 -99.200 -91.000 TRP 105 1.040 65.016 13.396 10.345 -99.200 -91.000 TRP6 105 1.020 65.026 15.758 10.717 -99.200 -91.000 HIS 108 0.900 51.087 14.972 10.042 -99.200 -91.000 PHE 115 1.000 59.579 25.098 5.086 -99.200 -91.000 HIS 120 0.900 69.124 26.788 13.707 -99.200 -91.000 HIS 124 0.900 73.580 27.499 12.029 -99.200 -91.000 HIS 130 0.900 73.659 30.368 17.049 -99.200 -91.000 PHE 139 1.000 62.377 29.040 22.063 -99.200 -91.000 TYR 142 0.840 59.771 29.657 14.037 -99.200 -91.000 TYR 144 0.840 54.658 21.144 15.226 -99.200 -91.000 PHE 150 1.000 59.257 29.282 8.088 -99.200 -91.000 TYR 164 0.840 68.879 50.179 4.795 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k2gA1 MET 99 HA -0.05 -0.04 0.16 -0.75 4.52 3.83 2k2gA1 MET 99 HB2 0.17 0.02 0.06 -0.04 2.15 2.36 2k2gA1 MET 99 HB3 0.07 -0.00 0.15 -0.04 2.03 2.22 2k2gA1 MET 99 HG2 0.00 -0.01 0.05 -0.04 2.63 2.63 2k2gA1 MET 99 HG3 -0.01 -0.01 0.05 -0.04 2.56 2.56 2k2gA1 MET 99 HE3 0.06 0.00 0.01 -0.04 2.10 2.13 2k2gA1 PHE 100 H -0.48 -0.06 0.18 -0.55 8.34 7.43 2k2gA1 PHE 100 HA -0.02 0.04 0.40 -0.75 4.62 4.28 2k2gA1 PHE 100 HB2 -0.03 0.01 0.16 -0.04 3.15 3.26 2k2gA1 PHE 100 HB3 -0.02 0.18 0.02 -0.04 3.06 3.20 2k2gA1 PHE 100 HD2 -0.03 0.05 -0.31 -0.04 7.28 6.94 2k2gA1 PHE 100 HE2 -0.03 -0.00 -0.08 -0.04 7.38 7.23 2k2gA1 PHE 100 HZ -0.02 -0.02 -0.05 -0.04 7.32 7.18 2k2gA1 ARG 101 H -0.35 -0.09 0.19 -0.55 8.46 7.66 2k2gA1 ARG 101 HA -0.18 0.13 0.39 -0.75 4.34 3.92 2k2gA1 ARG 101 HB2 -0.14 0.04 0.06 -0.04 1.90 1.82 2k2gA1 ARG 101 HB3 -0.29 0.01 0.13 -0.04 1.80 1.61 2k2gA1 ARG 101 HG2 -0.15 -0.14 0.10 -0.04 1.67 1.44 2k2gA1 ARG 101 HG3 -0.10 0.03 -0.21 -0.04 1.67 1.35 2k2gA1 ARG 101 HD2 -0.15 0.02 0.03 -0.04 3.22 3.09 2k2gA1 ARG 101 HD3 -0.09 -0.01 -0.01 -0.04 3.22 3.06 2k2gA1 GLU 102 H -0.06 -0.10 -0.41 -0.55 8.60 7.48 2k2gA1 GLU 102 HA -0.06 -0.05 0.31 -0.75 4.29 3.74 2k2gA1 GLU 102 HB2 -0.00 0.03 -0.02 -0.04 2.09 2.06 2k2gA1 GLU 102 HB3 -0.03 -0.01 -0.01 -0.04 1.99 1.90 2k2gA1 GLU 102 HG2 -0.04 -0.11 0.00 -0.04 2.34 2.15 2k2gA1 GLU 102 HG3 -0.02 0.01 -0.02 -0.04 2.34 2.27 2k2gA1 MET 103 H -0.08 0.00 0.06 -0.55 8.47 7.91 2k2gA1 MET 103 HA -0.15 0.13 0.53 -0.75 4.52 4.27 2k2gA1 MET 103 HB2 -0.08 0.19 -0.22 -0.04 2.15 2.00 2k2gA1 MET 103 HB3 -0.12 -0.08 0.17 -0.04 2.03 1.95 2k2gA1 MET 103 HG2 -0.30 -0.02 0.05 -0.04 2.63 2.33 2k2gA1 MET 103 HG3 -0.22 0.02 0.08 -0.04 2.56 2.41 2k2gA1 MET 103 HE3 -0.13 -0.00 0.02 -0.04 2.10 1.95 2k2gA1 PRO 104 HA -0.12 0.12 0.58 -0.51 4.44 4.51 2k2gA1 PRO 104 HB2 -0.06 -0.01 0.06 -0.04 2.28 2.22 2k2gA1 PRO 104 HB3 -0.06 -0.01 0.10 -0.04 2.02 2.01 2k2gA1 PRO 104 HG2 -0.09 0.02 0.01 -0.04 2.03 1.93 2k2gA1 PRO 104 HG3 -0.06 -0.03 0.05 -0.04 2.03 1.95 2k2gA1 PRO 104 HD2 -0.14 0.25 0.08 -0.04 3.68 3.83 2k2gA1 PRO 104 HD3 -0.09 -0.05 0.01 -0.04 3.65 3.48 2k2gA1 GLY 105 H -0.05 0.16 0.14 -0.55 8.43 8.13 2k2gA1 GLY 105 HA2 0.02 0.03 0.52 -0.51 4.01 4.07 2k2gA1 GLY 105 HA3 0.03 0.11 0.31 -0.51 4.01 3.94 2k2gA1 GLY 106 H 0.23 0.12 0.06 -0.55 8.43 8.29 2k2gA1 GLY 106 HA2 0.08 0.07 0.60 -0.51 4.01 4.25 2k2gA1 GLY 106 HA3 0.10 -0.04 0.33 -0.51 4.01 3.88 2k2gA1 PRO 107 HA 0.05 0.09 0.39 -0.51 4.44 4.46 2k2gA1 PRO 107 HB2 -0.02 -0.03 0.04 -0.04 2.28 2.23 2k2gA1 PRO 107 HB3 0.01 0.20 0.14 -0.04 2.02 2.32 2k2gA1 PRO 107 HG2 0.06 0.03 -0.20 -0.04 2.03 1.88 2k2gA1 PRO 107 HG3 0.02 -0.05 -0.39 -0.04 2.03 1.57 2k2gA1 PRO 107 HD2 0.30 -0.05 0.06 -0.04 3.68 3.95 2k2gA1 PRO 107 HD3 0.12 0.11 -0.03 -0.04 3.65 3.81 2k2gA1 VAL 108 H 0.03 0.08 0.08 -0.55 8.24 7.88 2k2gA1 VAL 108 HA 0.12 0.10 0.34 -0.75 4.13 3.93 2k2gA1 VAL 108 HB 0.05 -0.02 0.19 -0.04 2.12 2.29 2k2gA1 VAL 108 HG13 0.17 0.01 -0.04 -0.04 0.97 1.07 2k2gA1 VAL 108 HG23 0.00 0.00 0.08 -0.04 0.95 0.99 2k2gA1 TRP 109 H 0.26 0.44 0.38 -0.55 7.97 8.50 2k2gA1 TRP 109 HA 0.04 0.16 0.94 -0.75 4.62 5.00 2k2gA1 TRP 109 HB2 0.02 0.01 -0.07 -0.04 3.23 3.15 2k2gA1 TRP 109 HB3 0.01 0.04 0.09 -0.04 3.23 3.33 2k2gA1 TRP 109 HD1 -0.02 -0.32 -0.02 -0.04 7.22 6.82 2k2gA1 TRP 109 HE1 -0.01 0.05 0.01 -0.04 10.20 10.21 2k2gA1 TRP 109 HE3 0.02 -0.16 0.03 -0.04 7.59 7.44 2k2gA1 TRP 109 HZ2 0.02 0.13 -0.19 -0.04 7.44 7.36 2k2gA1 TRP 109 HZ3 0.03 0.00 0.11 -0.04 7.13 7.24 2k2gA1 TRP 109 HH2 0.05 -0.10 0.01 -0.04 7.19 7.10 2k2gA1 ARG 110 H 0.25 0.16 0.14 -0.55 8.46 8.46 2k2gA1 ARG 110 HA 0.09 0.22 0.55 -0.75 4.34 4.44 2k2gA1 ARG 110 HB2 0.05 -0.10 -0.02 -0.04 1.90 1.80 2k2gA1 ARG 110 HB3 -0.00 0.04 0.21 -0.04 1.80 2.01 2k2gA1 ARG 110 HG2 0.09 0.16 0.17 -0.04 1.67 2.05 2k2gA1 ARG 110 HG3 0.15 -0.08 -0.59 -0.04 1.67 1.11 2k2gA1 ARG 110 HD2 0.09 0.00 0.02 -0.04 3.22 3.29 2k2gA1 ARG 110 HD3 0.10 0.01 -0.02 -0.04 3.22 3.26 2k2gA1 LYS 111 H 0.40 0.15 0.07 -0.55 8.42 8.50 2k2gA1 LYS 111 HA 0.12 0.08 0.29 -0.75 4.32 4.06 2k2gA1 LYS 111 HB2 -0.31 0.19 0.03 -0.04 1.87 1.74 2k2gA1 LYS 111 HB3 -0.06 0.04 0.09 -0.04 1.79 1.82 2k2gA1 LYS 111 HG2 0.05 0.05 -0.04 -0.04 1.46 1.49 2k2gA1 LYS 111 HG3 -0.02 -0.14 -0.48 -0.04 1.46 0.78 2k2gA1 LYS 111 HD2 -0.09 0.01 -0.09 -0.04 1.69 1.47 2k2gA1 LYS 111 HD3 -0.04 0.03 -0.04 -0.04 1.68 1.59 2k2gA1 LYS 111 HE2 -0.04 -0.02 -0.03 -0.04 2.99 2.86 2k2gA1 LYS 111 HE3 -0.03 0.04 -0.02 -0.04 2.99 2.93 2k2gA1 HIS 112 H -0.20 -0.11 -1.42 -0.55 8.41 6.13 2k2gA1 HIS 112 HA -0.21 0.19 0.66 -0.75 4.63 4.52 2k2gA1 HIS 112 HB2 -0.78 -0.10 0.06 -0.04 3.26 2.40 2k2gA1 HIS 112 HB3 -1.09 -0.00 -0.04 -0.04 3.20 2.03 2k2gA1 HIS 112 HD2 -0.13 -0.06 0.03 -0.04 6.97 6.76 2k2gA1 HIS 112 HE1 -0.03 -0.00 -0.03 -0.04 7.75 7.64 2k2gA1 TYR 113 H -0.25 0.02 -0.00 -0.55 8.29 7.51 2k2gA1 TYR 113 HA -0.16 0.08 0.81 -0.75 4.56 4.53 2k2gA1 TYR 113 HB2 -0.06 0.06 0.12 -0.04 3.06 3.14 2k2gA1 TYR 113 HB3 -0.13 0.27 0.12 -0.04 2.98 3.20 2k2gA1 TYR 113 HD2 -0.10 -0.12 -0.05 -0.04 7.15 6.85 2k2gA1 TYR 113 HE2 -0.04 0.08 -0.06 -0.04 6.85 6.78 2k2gA1 ILE 114 H 0.24 0.21 0.05 -0.55 8.25 8.19 2k2gA1 ILE 114 HA -0.37 0.13 0.92 -0.75 4.18 4.11 2k2gA1 ILE 114 HB 0.06 -0.02 0.01 -0.04 1.89 1.90 2k2gA1 ILE 114 HG12 -0.19 0.02 -0.35 -0.04 1.49 0.93 2k2gA1 ILE 114 HG13 0.11 -0.00 -0.46 -0.04 1.21 0.82 2k2gA1 ILE 114 HG23 -0.33 0.03 -0.14 -0.04 0.93 0.45 2k2gA1 ILE 114 HD13 -0.05 0.04 -0.18 -0.04 0.88 0.65 2k2gA1 THR 115 H -0.33 0.10 0.19 -0.55 8.28 7.69 2k2gA1 THR 115 HA -0.14 0.31 0.92 -0.75 4.39 4.72 2k2gA1 THR 115 HB -0.20 0.02 0.10 -0.04 4.32 4.20 2k2gA1 THR 115 HG23 -0.13 0.06 0.01 -0.04 1.22 1.12 2k2gA1 TYR 116 H -0.56 0.37 0.17 -0.55 8.29 7.72 2k2gA1 TYR 116 HA -0.13 0.40 0.97 -0.75 4.56 5.05 2k2gA1 TYR 116 HB2 0.03 0.00 -0.08 -0.04 3.06 2.97 2k2gA1 TYR 116 HB3 -0.26 0.05 -0.15 -0.04 2.98 2.58 2k2gA1 TYR 116 HD2 -0.35 0.02 -0.15 -0.04 7.15 6.63 2k2gA1 TYR 116 HE2 -0.15 0.01 -0.37 -0.04 6.85 6.31 2k2gA1 ARG 117 H -0.00 0.54 0.31 -0.55 8.46 8.76 2k2gA1 ARG 117 HA -0.11 0.15 0.87 -0.75 4.34 4.50 2k2gA1 ARG 117 HB2 -0.10 -0.06 -0.20 -0.04 1.90 1.49 2k2gA1 ARG 117 HB3 -0.05 -0.03 0.03 -0.04 1.80 1.71 2k2gA1 ARG 117 HG2 -0.05 -0.05 -0.31 -0.04 1.67 1.22 2k2gA1 ARG 117 HG3 -0.07 0.14 -0.04 -0.04 1.67 1.67 2k2gA1 ARG 117 HD2 -0.05 -0.07 -0.30 -0.04 3.22 2.75 2k2gA1 ARG 117 HD3 -0.03 -0.01 -0.10 -0.04 3.22 3.03 2k2gA1 ILE 118 H -0.02 0.22 0.08 -0.55 8.25 7.98 2k2gA1 ILE 118 HA -0.08 0.39 1.06 -0.75 4.18 4.79 2k2gA1 ILE 118 HB 0.01 -0.04 0.20 -0.04 1.89 2.03 2k2gA1 ILE 118 HG12 0.11 0.06 -0.10 -0.04 1.49 1.51 2k2gA1 ILE 118 HG13 0.14 -0.09 -0.21 -0.04 1.21 1.00 2k2gA1 ILE 118 HG23 -0.46 -0.01 0.02 -0.04 0.93 0.44 2k2gA1 ILE 118 HD13 0.25 -0.01 -0.06 -0.04 0.88 1.02 2k2gA1 ASN 119 H -0.09 0.34 0.12 -0.55 8.53 8.35 2k2gA1 ASN 119 HA -0.06 0.12 0.59 -0.75 4.76 4.65 2k2gA1 ASN 119 HB2 -0.03 0.04 0.06 -0.04 2.88 2.90 2k2gA1 ASN 119 HB3 -0.02 -0.01 0.18 -0.04 2.79 2.90 2k2gA1 ASN 119 HD21 -0.01 -0.01 0.03 -0.04 7.03 7.00 2k2gA1 ASN 119 HD22 -0.02 0.03 -0.01 -0.04 7.74 7.71 2k2gA1 ASN 120 H -0.35 0.17 -0.43 -0.55 8.53 7.38 2k2gA1 ASN 120 HA -0.16 0.03 0.41 -0.75 4.76 4.30 2k2gA1 ASN 120 HB2 -0.01 0.21 0.01 -0.04 2.88 3.05 2k2gA1 ASN 120 HB3 -0.01 -0.04 -0.07 -0.04 2.79 2.62 2k2gA1 ASN 120 HD21 0.07 -0.01 0.01 -0.04 7.03 7.06 2k2gA1 ASN 120 HD22 0.05 0.05 0.09 -0.04 7.74 7.89 2k2gA1 TYR 121 H 0.07 0.12 0.02 -0.55 8.29 7.96 2k2gA1 TYR 121 HA -0.08 0.18 0.82 -0.75 4.56 4.72 2k2gA1 TYR 121 HB2 -0.08 -0.05 0.16 -0.04 3.06 3.06 2k2gA1 TYR 121 HB3 -0.24 0.03 0.17 -0.04 2.98 2.89 2k2gA1 TYR 121 HD2 -0.13 -0.01 -0.05 -0.04 7.15 6.92 2k2gA1 TYR 121 HE2 -0.01 0.01 -0.08 -0.04 6.85 6.74 2k2gA1 THR 122 H 0.08 0.14 0.09 -0.55 8.28 8.05 2k2gA1 THR 122 HA 0.05 0.19 0.49 -0.75 4.39 4.37 2k2gA1 THR 122 HB 0.02 0.17 -0.09 -0.04 4.32 4.38 2k2gA1 THR 122 HG23 -0.21 -0.04 -0.18 -0.04 1.22 0.74 2k2gA1 PRO 123 HA -0.00 0.02 0.56 -0.51 4.44 4.51 2k2gA1 PRO 123 HB2 0.02 0.06 0.15 -0.04 2.28 2.47 2k2gA1 PRO 123 HB3 0.03 0.01 0.12 -0.04 2.02 2.13 2k2gA1 PRO 123 HG2 0.04 0.07 0.17 -0.04 2.03 2.26 2k2gA1 PRO 123 HG3 0.04 0.06 0.10 -0.04 2.03 2.20 2k2gA1 PRO 123 HD2 0.05 0.15 0.14 -0.04 3.68 3.97 2k2gA1 PRO 123 HD3 0.05 0.12 0.13 -0.04 3.65 3.90 2k2gA1 ASP 124 H -0.03 0.08 0.36 -0.55 8.40 8.27 2k2gA1 ASP 124 HA 0.01 0.10 0.47 -0.75 4.63 4.45 2k2gA1 ASP 124 HB2 -0.02 -0.04 -0.29 -0.04 2.71 2.31 2k2gA1 ASP 124 HB3 -0.03 -0.02 -0.02 -0.04 2.70 2.60 2k2gA1 MET 125 H -0.05 0.17 0.29 -0.55 8.47 8.32 2k2gA1 MET 125 HA -0.03 0.17 0.71 -0.75 4.52 4.61 2k2gA1 MET 125 HB2 -0.09 0.04 -0.10 -0.04 2.15 1.96 2k2gA1 MET 125 HB3 -0.05 -0.10 0.08 -0.04 2.03 1.92 2k2gA1 MET 125 HG2 -0.03 0.19 0.06 -0.04 2.63 2.80 2k2gA1 MET 125 HG3 -0.06 -0.01 -0.55 -0.04 2.56 1.89 2k2gA1 MET 125 HE3 -0.02 0.00 -0.18 -0.04 2.10 1.86 2k2gA1 ASN 126 H -0.05 0.16 0.15 -0.55 8.53 8.25 2k2gA1 ASN 126 HA -0.08 0.08 0.46 -0.75 4.76 4.47 2k2gA1 ASN 126 HB2 -0.06 0.01 0.23 -0.04 2.88 3.02 2k2gA1 ASN 126 HB3 -0.08 -0.11 0.12 -0.04 2.79 2.69 2k2gA1 ASN 126 HD21 -0.03 -0.04 0.12 -0.04 7.03 7.04 2k2gA1 ASN 126 HD22 -0.03 0.10 0.07 -0.04 7.74 7.84 2k2gA1 ARG 127 H -0.15 0.22 0.33 -0.55 8.46 8.31 2k2gA1 ARG 127 HA -0.31 0.13 0.46 -0.75 4.34 3.87 2k2gA1 ARG 127 HB2 -0.33 0.00 0.12 -0.04 1.90 1.65 2k2gA1 ARG 127 HB3 -0.89 0.05 0.09 -0.04 1.80 1.01 2k2gA1 ARG 127 HG2 -0.17 0.05 0.13 -0.04 1.67 1.64 2k2gA1 ARG 127 HG3 -0.14 0.00 0.19 -0.04 1.67 1.68 2k2gA1 ARG 127 HD2 -0.15 0.03 0.03 -0.04 3.22 3.09 2k2gA1 ARG 127 HD3 -0.06 -0.03 0.01 -0.04 3.22 3.10 2k2gA1 GLU 128 H -0.16 0.09 -0.18 -0.55 8.60 7.81 2k2gA1 GLU 128 HA -0.12 0.15 0.51 -0.75 4.29 4.08 2k2gA1 GLU 128 HB2 -0.08 0.00 0.04 -0.04 2.09 2.02 2k2gA1 GLU 128 HB3 -0.04 0.07 0.07 -0.04 1.99 2.06 2k2gA1 GLU 128 HG2 -0.10 0.08 0.03 -0.04 2.34 2.31 2k2gA1 GLU 128 HG3 -0.11 -0.10 0.10 -0.04 2.34 2.18 2k2gA1 ASP 129 H -0.09 0.16 -0.32 -0.55 8.40 7.59 2k2gA1 ASP 129 HA 0.02 0.05 0.42 -0.75 4.63 4.37 2k2gA1 ASP 129 HB2 -0.06 0.24 0.12 -0.04 2.71 2.96 2k2gA1 ASP 129 HB3 -0.01 -0.01 0.10 -0.04 2.70 2.74 2k2gA1 VAL 130 H -0.13 0.21 -0.80 -0.55 8.24 6.98 2k2gA1 VAL 130 HA -0.14 0.08 0.55 -0.75 4.13 3.86 2k2gA1 VAL 130 HB -0.16 0.22 0.11 -0.04 2.12 2.25 2k2gA1 VAL 130 HG13 -0.50 -0.00 -0.04 -0.04 0.97 0.39 2k2gA1 VAL 130 HG23 -0.27 0.02 -0.04 -0.04 0.95 0.62 2k2gA1 ASP 131 H -0.04 0.19 -0.09 -0.55 8.40 7.92 2k2gA1 ASP 131 HA 0.12 0.15 0.59 -0.75 4.63 4.74 2k2gA1 ASP 131 HB2 0.04 -0.01 0.19 -0.04 2.71 2.89 2k2gA1 ASP 131 HB3 0.11 0.03 0.05 -0.04 2.70 2.85 2k2gA1 TYR 132 H 0.14 0.83 0.17 -0.55 8.29 8.89 2k2gA1 TYR 132 HA 0.04 0.09 0.39 -0.75 4.56 4.32 2k2gA1 TYR 132 HB2 -0.00 0.06 0.10 -0.04 3.06 3.18 2k2gA1 TYR 132 HB3 0.01 -0.07 0.11 -0.04 2.98 2.98 2k2gA1 TYR 132 HD2 0.03 -0.01 -0.09 -0.04 7.15 7.04 2k2gA1 TYR 132 HE2 0.03 0.03 -0.04 -0.04 6.85 6.82 2k2gA1 ALA 133 H 0.18 0.30 -0.23 -0.55 8.40 8.09 2k2gA1 ALA 133 HA 0.19 0.04 0.36 -0.75 4.34 4.17 2k2gA1 ALA 133 HB3 0.14 0.04 0.05 -0.04 1.41 1.60 2k2gA1 ILE 134 H -0.03 0.19 -0.82 -0.55 8.25 7.03 2k2gA1 ILE 134 HA -0.29 0.05 0.51 -0.75 4.18 3.70 2k2gA1 ILE 134 HB 0.06 0.15 0.19 -0.04 1.89 2.25 2k2gA1 ILE 134 HG12 -0.11 -0.07 0.01 -0.04 1.49 1.27 2k2gA1 ILE 134 HG13 0.01 0.03 0.07 -0.04 1.21 1.28 2k2gA1 ILE 134 HG23 0.10 -0.02 -0.09 -0.04 0.93 0.88 2k2gA1 ILE 134 HD13 -0.23 -0.02 -0.02 -0.04 0.88 0.57 2k2gA1 ARG 135 H -0.05 0.45 -0.16 -0.55 8.46 8.14 2k2gA1 ARG 135 HA 0.12 0.09 0.56 -0.75 4.34 4.36 2k2gA1 ARG 135 HB2 0.03 0.04 0.12 -0.04 1.90 2.05 2k2gA1 ARG 135 HB3 -0.21 0.06 0.13 -0.04 1.80 1.74 2k2gA1 ARG 135 HG2 0.01 -0.00 0.01 -0.04 1.67 1.64 2k2gA1 ARG 135 HG3 0.13 -0.00 0.08 -0.04 1.67 1.84 2k2gA1 ARG 135 HD2 0.02 0.01 0.01 -0.04 3.22 3.21 2k2gA1 ARG 135 HD3 0.04 -0.02 0.00 -0.04 3.22 3.19 2k2gA1 LYS 136 H -0.19 0.47 -0.08 -0.55 8.42 8.07 2k2gA1 LYS 136 HA -0.08 0.12 0.53 -0.75 4.32 4.14 2k2gA1 LYS 136 HB2 0.07 -0.02 0.07 -0.04 1.87 1.96 2k2gA1 LYS 136 HB3 0.16 0.02 0.04 -0.04 1.79 1.98 2k2gA1 LYS 136 HG2 -0.49 -0.00 -0.06 -0.04 1.46 0.87 2k2gA1 LYS 136 HG3 -0.25 -0.08 -0.07 -0.04 1.46 1.02 2k2gA1 LYS 136 HD2 0.04 0.02 0.00 -0.04 1.69 1.71 2k2gA1 LYS 136 HD3 -0.04 0.03 0.02 -0.04 1.68 1.65 2k2gA1 LYS 136 HE2 0.15 -0.05 -0.03 -0.04 2.99 3.02 2k2gA1 LYS 136 HE3 0.04 0.03 -0.02 -0.04 2.99 3.00 2k2gA1 ALA 137 H -0.28 0.14 -0.64 -0.55 8.40 7.07 2k2gA1 ALA 137 HA -0.63 0.08 0.60 -0.75 4.34 3.64 2k2gA1 ALA 137 HB3 -0.71 0.03 0.09 -0.04 1.41 0.78 2k2gA1 PHE 138 H -0.23 0.51 -0.06 -0.55 8.34 8.01 2k2gA1 PHE 138 HA -0.11 0.06 0.36 -0.75 4.62 4.18 2k2gA1 PHE 138 HB2 -0.27 0.11 0.14 -0.04 3.15 3.09 2k2gA1 PHE 138 HB3 -0.06 -0.00 0.04 -0.04 3.06 3.00 2k2gA1 PHE 138 HD2 -0.93 0.07 0.02 -0.04 7.28 6.39 2k2gA1 PHE 138 HE2 -0.63 -0.01 -0.08 -0.04 7.38 6.61 2k2gA1 PHE 138 HZ -0.27 -0.00 -0.12 -0.04 7.32 6.89 2k2gA1 GLN 139 H 0.01 0.11 -0.89 -0.55 8.47 7.16 2k2gA1 GLN 139 HA 0.18 0.07 0.49 -0.75 4.36 4.36 2k2gA1 GLN 139 HB2 0.05 0.16 0.10 -0.04 2.15 2.41 2k2gA1 GLN 139 HB3 0.01 0.14 0.01 -0.04 2.02 2.15 2k2gA1 GLN 139 HG2 0.05 -0.02 -0.13 -0.04 2.40 2.26 2k2gA1 GLN 139 HG3 0.08 -0.00 0.04 -0.04 2.39 2.47 2k2gA1 GLN 139 HE21 0.04 0.01 -0.00 -0.04 6.97 6.98 2k2gA1 GLN 139 HE22 0.02 -0.04 -0.01 -0.04 7.69 7.62 2k2gA1 VAL 140 H -0.11 0.32 -0.24 -0.55 8.24 7.65 2k2gA1 VAL 140 HA -0.08 0.02 0.33 -0.75 4.13 3.65 2k2gA1 VAL 140 HB -0.52 0.18 0.10 -0.04 2.12 1.83 2k2gA1 VAL 140 HG13 -0.34 -0.02 -0.06 -0.04 0.97 0.50 2k2gA1 VAL 140 HG23 -0.28 0.04 0.12 -0.04 0.95 0.78 2k2gA1 TRP 141 H 0.07 0.19 -0.76 -0.55 7.97 6.92 2k2gA1 TRP 141 HA 0.03 0.09 0.53 -0.75 4.62 4.52 2k2gA1 TRP 141 HB2 -0.21 0.15 0.08 -0.04 3.23 3.20 2k2gA1 TRP 141 HB3 -0.01 0.02 -0.07 -0.04 3.23 3.13 2k2gA1 TRP 141 HD1 -0.37 0.02 -0.05 -0.04 7.22 6.78 2k2gA1 TRP 141 HE1 -0.30 -0.04 -0.04 -0.04 10.20 9.78 2k2gA1 TRP 141 HE3 0.02 0.01 -0.02 -0.04 7.59 7.56 2k2gA1 TRP 141 HZ2 -0.11 0.25 -0.01 -0.04 7.44 7.53 2k2gA1 TRP 141 HZ3 0.02 -0.02 -0.01 -0.04 7.13 7.08 2k2gA1 TRP 141 HH2 -0.01 -0.03 -0.02 -0.04 7.19 7.09 2k2gA1 SER 142 H 0.46 0.29 0.03 -0.55 8.46 8.69 2k2gA1 SER 142 HA 0.36 0.11 0.47 -0.75 4.49 4.67 2k2gA1 SER 142 HB2 0.45 -0.05 0.15 -0.04 3.95 4.46 2k2gA1 SER 142 HB3 0.21 0.00 0.11 -0.04 3.93 4.21 2k2gA1 ASN 143 H 0.14 0.56 -0.33 -0.55 8.53 8.35 2k2gA1 ASN 143 HA 0.07 0.01 0.36 -0.75 4.76 4.44 2k2gA1 ASN 143 HB2 0.03 0.13 0.01 -0.04 2.88 3.01 2k2gA1 ASN 143 HB3 0.03 -0.06 -0.03 -0.04 2.79 2.69 2k2gA1 ASN 143 HD21 0.03 -0.02 -0.08 -0.04 7.03 6.92 2k2gA1 ASN 143 HD22 0.04 -0.07 -0.13 -0.04 7.74 7.54 2k2gA1 VAL 144 H 0.11 0.28 -0.46 -0.55 8.24 7.63 2k2gA1 VAL 144 HA 0.06 0.13 0.77 -0.75 4.13 4.33 2k2gA1 VAL 144 HB 0.07 -0.08 0.18 -0.04 2.12 2.25 2k2gA1 VAL 144 HG13 0.00 -0.04 -0.08 -0.04 0.97 0.82 2k2gA1 VAL 144 HG23 0.03 0.08 0.08 -0.04 0.95 1.10 2k2gA1 THR 145 H 0.16 0.44 -0.37 -0.55 8.28 7.96 2k2gA1 THR 145 HA 0.13 0.07 0.71 -0.75 4.39 4.55 2k2gA1 THR 145 HB 0.23 -0.03 0.01 -0.04 4.32 4.48 2k2gA1 THR 145 HG23 0.32 0.02 -0.20 -0.04 1.22 1.31 2k2gA1 PRO 146 HA 0.04 0.14 0.48 -0.51 4.44 4.59 2k2gA1 PRO 146 HB2 0.02 -0.01 0.21 -0.04 2.28 2.46 2k2gA1 PRO 146 HB3 0.03 0.02 0.11 -0.04 2.02 2.14 2k2gA1 PRO 146 HG2 0.01 0.02 -0.02 -0.04 2.03 2.00 2k2gA1 PRO 146 HG3 0.04 0.19 0.06 -0.04 2.03 2.27 2k2gA1 PRO 146 HD2 0.09 0.07 0.14 -0.04 3.68 3.94 2k2gA1 PRO 146 HD3 0.07 0.10 0.12 -0.04 3.65 3.90 2k2gA1 LEU 147 H 0.05 0.24 -0.92 -0.55 8.37 7.18 2k2gA1 LEU 147 HA 0.06 0.14 0.62 -0.75 4.35 4.41 2k2gA1 LEU 147 HB2 -0.32 -0.05 -0.03 -0.04 1.64 1.21 2k2gA1 LEU 147 HB3 -0.33 0.07 0.18 -0.04 1.64 1.52 2k2gA1 LEU 147 HG 0.09 -0.14 -0.17 -0.04 1.64 1.39 2k2gA1 LEU 147 HD13 0.24 0.04 0.02 -0.04 0.93 1.19 2k2gA1 LEU 147 HD23 -0.05 0.00 -0.10 -0.04 0.89 0.70 2k2gA1 LYS 148 H -0.28 0.21 0.02 -0.55 8.42 7.81 2k2gA1 LYS 148 HA -0.30 0.10 0.59 -0.75 4.32 3.95 2k2gA1 LYS 148 HB2 -0.41 -0.05 0.01 -0.04 1.87 1.38 2k2gA1 LYS 148 HB3 -0.23 -0.04 -0.04 -0.04 1.79 1.43 2k2gA1 LYS 148 HG2 -0.12 0.12 0.10 -0.04 1.46 1.53 2k2gA1 LYS 148 HG3 -0.09 0.05 -0.59 -0.04 1.46 0.79 2k2gA1 LYS 148 HD2 -0.30 -0.06 -0.08 -0.04 1.69 1.21 2k2gA1 LYS 148 HD3 -0.15 -0.05 -0.05 -0.04 1.68 1.39 2k2gA1 LYS 148 HE2 -0.07 0.08 -0.08 -0.04 2.99 2.87 2k2gA1 LYS 148 HE3 -0.10 -0.07 -0.04 -0.04 2.99 2.74 2k2gA1 PHE 149 H -0.33 0.21 0.08 -0.55 8.34 7.75 2k2gA1 PHE 149 HA -0.04 0.18 0.89 -0.75 4.62 4.89 2k2gA1 PHE 149 HB2 -0.09 -0.05 0.13 -0.04 3.15 3.10 2k2gA1 PHE 149 HB3 -0.33 0.18 0.15 -0.04 3.06 3.01 2k2gA1 PHE 149 HD2 0.05 -0.00 0.07 -0.04 7.28 7.35 2k2gA1 PHE 149 HE2 0.10 0.05 -0.09 -0.04 7.38 7.41 2k2gA1 PHE 149 HZ 0.11 0.07 -0.12 -0.04 7.32 7.34 2k2gA1 SER 150 H -0.02 0.24 0.17 -0.55 8.46 8.31 2k2gA1 SER 150 HA -0.00 0.17 0.85 -0.75 4.49 4.76 2k2gA1 SER 150 HB2 -0.12 0.01 -0.03 -0.04 3.95 3.77 2k2gA1 SER 150 HB3 -0.06 0.07 -0.15 -0.04 3.93 3.75 2k2gA1 LYS 151 H -0.31 0.19 0.16 -0.55 8.42 7.90 2k2gA1 LYS 151 HA -0.63 0.12 0.96 -0.75 4.32 4.02 2k2gA1 LYS 151 HB2 -1.46 0.06 0.09 -0.04 1.87 0.53 2k2gA1 LYS 151 HB3 -0.38 -0.09 0.14 -0.04 1.79 1.42 2k2gA1 LYS 151 HG2 -0.18 -0.06 -0.35 -0.04 1.46 0.84 2k2gA1 LYS 151 HG3 -0.29 0.05 0.14 -0.04 1.46 1.31 2k2gA1 LYS 151 HD2 -0.04 -0.13 0.05 -0.04 1.69 1.52 2k2gA1 LYS 151 HD3 -0.12 0.05 -0.03 -0.04 1.68 1.54 2k2gA1 LYS 151 HE2 0.04 0.01 -0.02 -0.04 2.99 2.98 2k2gA1 LYS 151 HE3 -0.02 -0.02 -0.04 -0.04 2.99 2.88 2k2gA1 ILE 152 H -0.23 0.14 0.02 -0.55 8.25 7.63 2k2gA1 ILE 152 HA -0.10 0.09 0.61 -0.75 4.18 4.02 2k2gA1 ILE 152 HB -0.07 0.08 -0.05 -0.04 1.89 1.81 2k2gA1 ILE 152 HG12 -0.13 -0.06 -0.15 -0.04 1.49 1.11 2k2gA1 ILE 152 HG13 -0.07 -0.02 -0.49 -0.04 1.21 0.58 2k2gA1 ILE 152 HG23 -0.10 0.01 -0.09 -0.04 0.93 0.71 2k2gA1 ILE 152 HD13 -0.05 0.01 -0.54 -0.04 0.88 0.26 2k2gA1 ASN 153 H -0.06 0.15 0.15 -0.55 8.53 8.23 2k2gA1 ASN 153 HA -0.03 0.06 0.36 -0.75 4.76 4.40 2k2gA1 ASN 153 HB2 -0.02 -0.02 0.13 -0.04 2.88 2.92 2k2gA1 ASN 153 HB3 -0.01 0.01 0.02 -0.04 2.79 2.77 2k2gA1 ASN 153 HD21 -0.04 -0.05 0.15 -0.04 7.03 7.05 2k2gA1 ASN 153 HD22 -0.03 0.03 0.06 -0.04 7.74 7.75 2k2gA1 THR 154 H -0.03 0.11 -0.18 -0.55 8.28 7.63 2k2gA1 THR 154 HA -0.02 0.17 0.56 -0.75 4.39 4.35 2k2gA1 THR 154 HB -0.01 0.10 -0.13 -0.04 4.32 4.25 2k2gA1 THR 154 HG23 -0.01 -0.02 -0.09 -0.04 1.22 1.06 2k2gA1 GLY 155 H -0.01 0.21 0.11 -0.55 8.43 8.19 2k2gA1 GLY 155 HA2 -0.00 0.03 0.26 -0.51 4.01 3.79 2k2gA1 GLY 155 HA3 -0.01 0.18 0.84 -0.51 4.01 4.51 2k2gA1 MET 156 H -0.00 0.18 0.11 -0.55 8.47 8.21 2k2gA1 MET 156 HA 0.01 0.16 0.84 -0.75 4.52 4.77 2k2gA1 MET 156 HB2 0.03 -0.03 0.09 -0.04 2.15 2.20 2k2gA1 MET 156 HB3 0.05 0.08 -0.06 -0.04 2.03 2.06 2k2gA1 MET 156 HG2 0.02 -0.05 -0.25 -0.04 2.63 2.31 2k2gA1 MET 156 HG3 0.03 0.00 -0.04 -0.04 2.56 2.51 2k2gA1 MET 156 HE3 0.02 0.01 -0.04 -0.04 2.10 2.04 2k2gA1 ALA 157 H -0.01 0.19 0.03 -0.55 8.40 8.06 2k2gA1 ALA 157 HA -0.08 0.14 0.77 -0.75 4.34 4.41 2k2gA1 ALA 157 HB3 -0.11 0.03 -0.32 -0.04 1.41 0.98 2k2gA1 ASP 158 H -0.23 0.03 0.14 -0.55 8.40 7.79 2k2gA1 ASP 158 HA -0.48 0.03 0.34 -0.75 4.63 3.76 2k2gA1 ASP 158 HB2 -0.57 0.10 0.28 -0.04 2.71 2.49 2k2gA1 ASP 158 HB3 -1.76 0.10 0.06 -0.04 2.70 1.06 2k2gA1 ILE 159 H -0.16 0.49 -0.14 -0.55 8.25 7.88 2k2gA1 ILE 159 HA 0.06 0.07 0.72 -0.75 4.18 4.28 2k2gA1 ILE 159 HB -0.06 -0.00 -0.20 -0.04 1.89 1.59 2k2gA1 ILE 159 HG12 0.05 0.11 0.00 -0.04 1.49 1.62 2k2gA1 ILE 159 HG13 0.13 -0.10 0.19 -0.04 1.21 1.39 2k2gA1 ILE 159 HG23 0.05 -0.00 -0.12 -0.04 0.93 0.81 2k2gA1 ILE 159 HD13 0.07 -0.02 0.01 -0.04 0.88 0.90 2k2gA1 LEU 160 H 0.03 0.15 -0.10 -0.55 8.37 7.90 2k2gA1 LEU 160 HA -0.02 0.12 0.98 -0.75 4.35 4.67 2k2gA1 LEU 160 HB2 0.01 -0.04 0.10 -0.04 1.64 1.66 2k2gA1 LEU 160 HB3 -0.05 0.07 0.02 -0.04 1.64 1.64 2k2gA1 LEU 160 HG -0.03 0.07 0.08 -0.04 1.64 1.72 2k2gA1 LEU 160 HD13 -0.01 0.01 -0.05 -0.04 0.93 0.83 2k2gA1 LEU 160 HD23 -0.00 0.00 -0.01 -0.04 0.89 0.84 2k2gA1 VAL 161 H -0.05 0.67 0.38 -0.55 8.24 8.69 2k2gA1 VAL 161 HA -0.17 0.24 0.82 -0.75 4.13 4.26 2k2gA1 VAL 161 HB -0.13 -0.06 0.00 -0.04 2.12 1.89 2k2gA1 VAL 161 HG13 -0.49 -0.01 -0.11 -0.04 0.97 0.32 2k2gA1 VAL 161 HG23 0.04 0.02 -0.21 -0.04 0.95 0.76 2k2gA1 VAL 162 H -0.31 0.29 0.19 -0.55 8.24 7.85 2k2gA1 VAL 162 HA -0.12 0.12 0.80 -0.75 4.13 4.18 2k2gA1 VAL 162 HB 0.10 0.10 0.04 -0.04 2.12 2.32 2k2gA1 VAL 162 HG13 0.13 -0.02 -0.15 -0.04 0.97 0.89 2k2gA1 VAL 162 HG23 -0.02 -0.00 -0.27 -0.04 0.95 0.62 2k2gA1 PHE 163 H 0.27 0.23 0.07 -0.55 8.34 8.35 2k2gA1 PHE 163 HA 0.01 0.17 0.93 -0.75 4.62 4.97 2k2gA1 PHE 163 HB2 -0.07 0.21 -0.06 -0.04 3.15 3.19 2k2gA1 PHE 163 HB3 -0.12 -0.03 -0.02 -0.04 3.06 2.85 2k2gA1 PHE 163 HD2 -0.26 0.08 -0.04 -0.04 7.28 7.02 2k2gA1 PHE 163 HE2 -0.55 0.05 -0.07 -0.04 7.38 6.76 2k2gA1 PHE 163 HZ -0.47 0.03 -0.09 -0.04 7.32 6.75 2k2gA1 ALA 164 H 0.11 0.34 0.28 -0.55 8.40 8.58 2k2gA1 ALA 164 HA 0.13 0.11 0.50 -0.75 4.34 4.34 2k2gA1 ALA 164 HB3 0.14 0.05 -0.13 -0.04 1.41 1.42 2k2gA1 ARG 165 H 0.16 0.32 0.19 -0.55 8.46 8.58 2k2gA1 ARG 165 HA 0.18 -0.03 0.77 -0.75 4.34 4.51 2k2gA1 ARG 165 HB2 0.14 0.05 -0.06 -0.04 1.90 1.99 2k2gA1 ARG 165 HB3 0.14 0.07 -0.31 -0.04 1.80 1.65 2k2gA1 ARG 165 HG2 0.12 -0.06 0.00 -0.04 1.67 1.68 2k2gA1 ARG 165 HG3 0.12 0.03 -0.01 -0.04 1.67 1.76 2k2gA1 ARG 165 HD2 0.09 0.01 -0.04 -0.04 3.22 3.24 2k2gA1 ARG 165 HD3 0.10 0.03 -0.08 -0.04 3.22 3.24 2k2gA1 GLY 166 H 0.26 0.09 0.06 -0.55 8.43 8.29 2k2gA1 GLY 166 HA2 0.18 0.06 0.37 -0.51 4.01 4.11 2k2gA1 GLY 166 HA3 0.14 0.13 0.56 -0.51 4.01 4.32 2k2gA1 ALA 167 H 0.14 0.65 0.17 -0.55 8.40 8.82 2k2gA1 ALA 167 HA -0.22 -0.03 0.43 -0.75 4.34 3.77 2k2gA1 ALA 167 HB3 -0.02 0.05 -0.08 -0.04 1.41 1.31 2k2gA1 HIS 168 H -0.04 0.24 -0.04 -0.55 8.41 8.03 2k2gA1 HIS 168 HA -0.03 0.12 0.50 -0.75 4.63 4.47 2k2gA1 HIS 168 HB2 0.00 0.01 0.11 -0.04 3.26 3.35 2k2gA1 HIS 168 HB3 0.06 0.07 -0.25 -0.04 3.20 3.04 2k2gA1 HIS 168 HD2 -0.40 0.04 -0.09 -0.04 6.97 6.48 2k2gA1 HIS 168 HE1 -0.84 -0.07 -0.28 -0.04 7.75 6.52 2k2gA1 GLY 169 H -0.11 0.10 0.02 -0.55 8.43 7.88 2k2gA1 GLY 169 HA2 -0.13 0.02 0.38 -0.51 4.01 3.76 2k2gA1 GLY 169 HA3 -0.15 0.02 0.39 -0.51 4.01 3.76 2k2gA1 ASP 170 H -0.40 0.45 0.51 -0.55 8.40 8.42 2k2gA1 ASP 170 HA -0.25 -0.03 0.35 -0.75 4.63 3.94 2k2gA1 ASP 170 HB2 -0.76 -0.02 -0.05 -0.04 2.71 1.83 2k2gA1 ASP 170 HB3 -0.10 -0.04 0.08 -0.04 2.70 2.59 2k2gA1 PHE 171 H -0.38 0.06 0.11 -0.55 8.34 7.57 2k2gA1 PHE 171 HA -0.23 0.02 0.35 -0.75 4.62 4.00 2k2gA1 PHE 171 HB2 -0.40 0.14 -0.39 -0.04 3.15 2.46 2k2gA1 PHE 171 HB3 -0.49 -0.03 -0.04 -0.04 3.06 2.46 2k2gA1 PHE 171 HD2 -0.31 -0.04 -0.18 -0.04 7.28 6.71 2k2gA1 PHE 171 HE2 0.14 0.05 -0.09 -0.04 7.38 7.44 2k2gA1 PHE 171 HZ 0.29 -0.02 -0.10 -0.04 7.32 7.44 2k2gA1 HIS 172 H -0.28 0.10 0.06 -0.55 8.41 7.74 2k2gA1 HIS 172 HA -0.05 0.11 0.43 -0.75 4.63 4.36 2k2gA1 HIS 172 HB2 -0.01 0.02 0.19 -0.04 3.26 3.43 2k2gA1 HIS 172 HB3 -0.01 -0.05 0.11 -0.04 3.20 3.20 2k2gA1 HIS 172 HD2 0.06 -0.03 0.02 -0.04 6.97 6.98 2k2gA1 HIS 172 HE1 0.10 -0.09 -0.08 -0.04 7.75 7.64 2k2gA1 ALA 173 H -0.23 0.23 -1.32 -0.55 8.40 6.53 2k2gA1 ALA 173 HA -0.43 -0.13 0.28 -0.75 4.34 3.31 2k2gA1 ALA 173 HB3 -0.04 0.05 -0.01 -0.04 1.41 1.37 2k2gA1 PHE 174 H -0.80 0.05 0.04 -0.55 8.34 7.07 2k2gA1 PHE 174 HA 0.08 0.01 0.35 -0.75 4.62 4.31 2k2gA1 PHE 174 HB2 0.07 0.05 -0.03 -0.04 3.15 3.20 2k2gA1 PHE 174 HB3 0.06 0.00 0.04 -0.04 3.06 3.12 2k2gA1 PHE 174 HD2 -0.00 -0.03 -0.30 -0.04 7.28 6.90 2k2gA1 PHE 174 HE2 -0.22 0.02 -0.37 -0.04 7.38 6.77 2k2gA1 PHE 174 HZ -0.94 0.08 -0.32 -0.04 7.32 6.10 2k2gA1 ASP 175 H 0.27 0.09 0.15 -0.55 8.40 8.36 2k2gA1 ASP 175 HA 0.13 0.16 0.47 -0.75 4.63 4.63 2k2gA1 ASP 175 HB2 0.12 0.02 -0.05 -0.04 2.71 2.75 2k2gA1 ASP 175 HB3 0.09 0.00 0.05 -0.04 2.70 2.79 2k2gA1 GLY 176 H 0.19 0.02 -0.16 -0.55 8.43 7.93 2k2gA1 GLY 176 HA2 0.13 -0.03 0.19 -0.51 4.01 3.79 2k2gA1 GLY 176 HA3 0.09 0.21 0.79 -0.51 4.01 4.59 2k2gA1 LYS 177 H 0.06 0.14 0.09 -0.55 8.42 8.16 2k2gA1 LYS 177 HA 0.04 0.02 0.40 -0.75 4.32 4.03 2k2gA1 LYS 177 HB2 0.05 0.13 0.09 -0.04 1.87 2.10 2k2gA1 LYS 177 HB3 0.03 -0.01 0.14 -0.04 1.79 1.91 2k2gA1 LYS 177 HG2 0.00 0.01 -0.26 -0.04 1.46 1.17 2k2gA1 LYS 177 HG3 -0.00 -0.06 0.01 -0.04 1.46 1.36 2k2gA1 LYS 177 HD2 0.03 0.05 0.05 -0.04 1.69 1.79 2k2gA1 LYS 177 HD3 0.01 0.01 0.00 -0.04 1.68 1.66 2k2gA1 LYS 177 HE2 -0.01 0.01 0.02 -0.04 2.99 2.96 2k2gA1 LYS 177 HE3 -0.02 0.02 -0.02 -0.04 2.99 2.92 2k2gA1 GLY 178 H 0.01 0.15 0.14 -0.55 8.43 8.18 2k2gA1 GLY 178 HA2 -0.00 0.00 0.22 -0.51 4.01 3.72 2k2gA1 GLY 178 HA3 0.01 0.16 0.77 -0.51 4.01 4.45 2k2gA1 GLY 179 H 0.01 0.10 0.07 -0.55 8.43 8.06 2k2gA1 GLY 179 HA2 0.02 0.01 0.34 -0.51 4.01 3.87 2k2gA1 GLY 179 HA3 0.04 0.00 0.37 -0.51 4.01 3.92 2k2gA1 ILE 180 H 0.07 0.10 0.27 -0.55 8.25 8.14 2k2gA1 ILE 180 HA 0.05 0.09 0.65 -0.75 4.18 4.21 2k2gA1 ILE 180 HB 0.09 -0.02 0.09 -0.04 1.89 2.01 2k2gA1 ILE 180 HG12 0.08 0.05 0.03 -0.04 1.49 1.61 2k2gA1 ILE 180 HG13 0.08 -0.08 0.01 -0.04 1.21 1.19 2k2gA1 ILE 180 HG23 0.06 -0.05 0.02 -0.04 0.93 0.93 2k2gA1 ILE 180 HD13 0.14 0.01 0.01 -0.04 0.88 0.99 2k2gA1 LEU 181 H 0.05 0.10 0.22 -0.55 8.37 8.20 2k2gA1 LEU 181 HA 0.04 0.19 0.84 -0.75 4.35 4.67 2k2gA1 LEU 181 HB2 0.09 0.01 0.01 -0.04 1.64 1.71 2k2gA1 LEU 181 HB3 0.08 -0.03 0.06 -0.04 1.64 1.71 2k2gA1 LEU 181 HG 0.02 0.03 -0.12 -0.04 1.64 1.53 2k2gA1 LEU 181 HD13 -0.00 -0.01 -0.05 -0.04 0.93 0.83 2k2gA1 LEU 181 HD23 -0.03 0.05 -0.36 -0.04 0.89 0.52 2k2gA1 ALA 182 H 0.03 0.09 0.21 -0.55 8.40 8.18 2k2gA1 ALA 182 HA -0.22 -0.01 0.58 -0.75 4.34 3.94 2k2gA1 ALA 182 HB3 -0.25 0.05 -0.02 -0.04 1.41 1.15 2k2gA1 HIS 183 H -0.55 0.30 0.24 -0.55 8.41 7.85 2k2gA1 HIS 183 HA -0.03 0.16 0.76 -0.75 4.63 4.76 2k2gA1 HIS 183 HB2 -0.03 0.00 0.05 -0.04 3.26 3.24 2k2gA1 HIS 183 HB3 -0.13 -0.04 -0.25 -0.04 3.20 2.74 2k2gA1 HIS 183 HD2 -0.21 -0.12 -0.13 -0.04 6.97 6.46 2k2gA1 HIS 183 HE1 0.30 0.02 0.00 -0.04 7.75 8.03 2k2gA1 ALA 184 H 0.24 0.21 0.08 -0.55 8.40 8.38 2k2gA1 ALA 184 HA 0.15 0.06 0.67 -0.75 4.34 4.46 2k2gA1 ALA 184 HB3 0.08 0.05 -0.07 -0.04 1.41 1.43 2k2gA1 PHE 185 H 0.50 0.15 0.11 -0.55 8.34 8.55 2k2gA1 PHE 185 HA 0.16 0.09 0.71 -0.75 4.62 4.82 2k2gA1 PHE 185 HB2 0.26 -0.09 0.04 -0.04 3.15 3.32 2k2gA1 PHE 185 HB3 0.27 0.27 0.07 -0.04 3.06 3.63 2k2gA1 PHE 185 HD2 0.01 0.04 -0.32 -0.04 7.28 6.97 2k2gA1 PHE 185 HE2 -0.02 -0.01 0.03 -0.04 7.38 7.34 2k2gA1 PHE 185 HZ -0.02 -0.01 0.01 -0.04 7.32 7.26 2k2gA1 GLY 186 H -1.67 0.05 0.10 -0.55 8.43 6.37 2k2gA1 GLY 186 HA2 -0.26 0.13 0.30 -0.51 4.01 3.66 2k2gA1 GLY 186 HA3 -0.68 -0.02 0.31 -0.51 4.01 3.11 2k2gA1 PRO 187 HA 0.31 -0.07 0.55 -0.51 4.44 4.73 2k2gA1 PRO 187 HB2 0.32 0.01 0.13 -0.04 2.28 2.70 2k2gA1 PRO 187 HB3 0.20 0.00 0.17 -0.04 2.02 2.35 2k2gA1 PRO 187 HG2 0.13 0.10 0.25 -0.04 2.03 2.47 2k2gA1 PRO 187 HG3 0.09 -0.00 0.09 -0.04 2.03 2.17 2k2gA1 PRO 187 HD2 0.00 0.05 0.17 -0.04 3.68 3.85 2k2gA1 PRO 187 HD3 0.03 0.19 0.05 -0.04 3.65 3.88 2k2gA1 GLY 188 H 0.22 0.03 0.32 -0.55 8.43 8.45 2k2gA1 GLY 188 HA2 -0.93 0.05 0.38 -0.51 4.01 2.99 2k2gA1 GLY 188 HA3 -0.24 0.14 0.47 -0.51 4.01 3.87 2k2gA1 SER 189 H 0.13 0.11 0.20 -0.55 8.46 8.35 2k2gA1 SER 189 HA -0.04 0.18 0.70 -0.75 4.49 4.58 2k2gA1 SER 189 HB2 0.19 -0.05 -0.05 -0.04 3.95 4.00 2k2gA1 SER 189 HB3 0.06 -0.06 0.02 -0.04 3.93 3.91 2k2gA1 GLY 190 H -0.00 0.15 0.10 -0.55 8.43 8.13 2k2gA1 GLY 190 HA2 0.04 0.10 0.33 -0.51 4.01 3.97 2k2gA1 GLY 190 HA3 0.01 -0.01 0.39 -0.51 4.01 3.89 2k2gA1 ILE 191 H -0.02 0.13 0.00 -0.55 8.25 7.81 2k2gA1 ILE 191 HA 0.01 0.12 0.58 -0.75 4.18 4.14 2k2gA1 ILE 191 HB -0.02 -0.02 0.11 -0.04 1.89 1.92 2k2gA1 ILE 191 HG12 -0.04 0.02 0.10 -0.04 1.49 1.53 2k2gA1 ILE 191 HG13 0.02 0.03 0.05 -0.04 1.21 1.28 2k2gA1 ILE 191 HG23 -0.09 -0.00 0.06 -0.04 0.93 0.85 2k2gA1 ILE 191 HD13 -0.02 -0.00 0.04 -0.04 0.88 0.85 2k2gA1 GLY 192 H 0.04 0.65 -0.49 -0.55 8.43 8.08 2k2gA1 GLY 192 HA2 -0.61 0.15 0.77 -0.51 4.01 3.81 2k2gA1 GLY 192 HA3 0.01 0.04 0.16 -0.51 4.01 3.71 2k2gA1 GLY 193 H 0.19 0.41 0.28 -0.55 8.43 8.77 2k2gA1 GLY 193 HA2 0.28 0.16 0.50 -0.51 4.01 4.45 2k2gA1 GLY 193 HA3 0.28 0.15 0.50 -0.51 4.01 4.43 2k2gA1 ASP 194 H 0.10 0.08 -0.13 -0.55 8.40 7.90 2k2gA1 ASP 194 HA -0.02 -0.02 0.56 -0.75 4.63 4.39 2k2gA1 ASP 194 HB2 0.04 -0.02 0.06 -0.04 2.71 2.76 2k2gA1 ASP 194 HB3 -0.02 0.02 0.14 -0.04 2.70 2.80 2k2gA1 ALA 195 H 0.02 1.18 0.43 -0.55 8.40 9.48 2k2gA1 ALA 195 HA 0.29 -0.03 0.29 -0.75 4.34 4.13 2k2gA1 ALA 195 HB3 -0.01 -0.01 0.17 -0.04 1.41 1.52 2k2gA1 HIS 196 H -0.20 0.17 0.16 -0.55 8.41 8.01 2k2gA1 HIS 196 HA -0.07 0.04 0.85 -0.75 4.63 4.71 2k2gA1 HIS 196 HB2 0.25 -0.11 -0.13 -0.04 3.26 3.23 2k2gA1 HIS 196 HB3 0.04 0.12 0.04 -0.04 3.20 3.35 2k2gA1 HIS 196 HD2 0.24 -0.08 -0.11 -0.04 6.97 6.98 2k2gA1 HIS 196 HE1 0.40 -0.08 -0.11 -0.04 7.75 7.91 2k2gA1 PHE 197 H -0.10 0.54 0.26 -0.55 8.34 8.49 2k2gA1 PHE 197 HA -0.30 0.07 0.80 -0.75 4.62 4.44 2k2gA1 PHE 197 HB2 -0.67 -0.03 0.02 -0.04 3.15 2.44 2k2gA1 PHE 197 HB3 -0.17 0.05 -0.07 -0.04 3.06 2.83 2k2gA1 PHE 197 HD2 -0.34 -0.04 -0.13 -0.04 7.28 6.73 2k2gA1 PHE 197 HE2 -0.17 0.02 -0.11 -0.04 7.38 7.08 2k2gA1 PHE 197 HZ -0.18 0.02 -0.07 -0.04 7.32 7.06 2k2gA1 ASP 198 H -0.16 0.22 0.15 -0.55 8.40 8.06 2k2gA1 ASP 198 HA -0.77 0.09 0.66 -0.75 4.63 3.86 2k2gA1 ASP 198 HB2 -0.12 0.18 0.01 -0.04 2.71 2.74 2k2gA1 ASP 198 HB3 -0.45 -0.05 -0.03 -0.04 2.70 2.13 2k2gA1 GLU 199 H -0.05 0.69 0.39 -0.55 8.60 9.09 2k2gA1 GLU 199 HA 0.58 0.12 0.66 -0.75 4.29 4.89 2k2gA1 GLU 199 HB2 0.11 -0.08 0.02 -0.04 2.09 2.09 2k2gA1 GLU 199 HB3 0.13 -0.00 -0.25 -0.04 1.99 1.83 2k2gA1 GLU 199 HG2 0.29 0.10 0.10 -0.04 2.34 2.79 2k2gA1 GLU 199 HG3 -0.07 -0.06 -0.04 -0.04 2.34 2.13 2k2gA1 ASP 200 H 0.02 0.05 -0.05 -0.55 8.40 7.87 2k2gA1 ASP 200 HA 0.13 -0.02 0.33 -0.75 4.63 4.33 2k2gA1 ASP 200 HB2 0.11 -0.10 0.08 -0.04 2.71 2.76 2k2gA1 ASP 200 HB3 0.06 0.16 -0.22 -0.04 2.70 2.66 2k2gA1 GLU 201 H 0.20 -0.04 -1.16 -0.55 8.60 7.05 2k2gA1 GLU 201 HA 0.03 0.09 0.66 -0.75 4.29 4.31 2k2gA1 GLU 201 HB2 -0.31 0.06 -0.09 -0.04 2.09 1.70 2k2gA1 GLU 201 HB3 -0.24 -0.08 0.08 -0.04 1.99 1.72 2k2gA1 GLU 201 HG2 -0.09 0.04 -0.00 -0.04 2.34 2.25 2k2gA1 GLU 201 HG3 -0.02 -0.09 -0.07 -0.04 2.34 2.12 2k2gA1 PHE 202 H -0.01 0.10 0.12 -0.55 8.34 8.00 2k2gA1 PHE 202 HA 0.04 0.16 0.79 -0.75 4.62 4.85 2k2gA1 PHE 202 HB2 -0.03 0.02 0.08 -0.04 3.15 3.19 2k2gA1 PHE 202 HB3 -0.08 -0.06 0.18 -0.04 3.06 3.06 2k2gA1 PHE 202 HD2 0.01 -0.04 -0.10 -0.04 7.28 7.11 2k2gA1 PHE 202 HE2 0.04 -0.04 -0.03 -0.04 7.38 7.31 2k2gA1 PHE 202 HZ 0.04 -0.04 0.02 -0.04 7.32 7.30 2k2gA1 TRP 203 H -0.18 0.22 0.17 -0.55 7.97 7.64 2k2gA1 TRP 203 HA -0.04 0.14 0.77 -0.75 4.62 4.73 2k2gA1 TRP 203 HB2 -0.17 0.01 0.02 -0.04 3.23 3.05 2k2gA1 TRP 203 HB3 -0.08 -0.10 -0.00 -0.04 3.23 3.01 2k2gA1 TRP 203 HD1 -0.05 0.20 -0.03 -0.04 7.22 7.30 2k2gA1 TRP 203 HE1 0.03 0.08 0.09 -0.04 10.20 10.36 2k2gA1 TRP 203 HE3 0.04 -0.13 0.06 -0.04 7.59 7.52 2k2gA1 TRP 203 HZ2 0.08 0.22 0.03 -0.04 7.44 7.73 2k2gA1 TRP 203 HZ3 0.10 -0.14 -0.66 -0.04 7.13 6.40 2k2gA1 TRP 203 HH2 0.13 0.01 -0.14 -0.04 7.19 7.15 2k2gA1 THR 204 H 0.27 0.23 0.06 -0.55 8.28 8.29 2k2gA1 THR 204 HA 0.05 0.08 0.61 -0.75 4.39 4.38 2k2gA1 THR 204 HB 0.19 0.26 0.08 -0.04 4.32 4.80 2k2gA1 THR 204 HG23 0.18 -0.07 -0.01 -0.04 1.22 1.27 2k2gA1 THR 205 H 0.07 0.23 0.12 -0.55 8.28 8.16 2k2gA1 THR 205 HA 0.09 0.06 0.41 -0.75 4.39 4.19 2k2gA1 THR 205 HB 0.04 0.03 0.12 -0.04 4.32 4.47 2k2gA1 THR 205 HG23 0.00 0.01 0.06 -0.04 1.22 1.25 2k2gA1 HIS 206 H 0.19 0.03 -0.55 -0.55 8.41 7.53 2k2gA1 HIS 206 HA 0.03 0.10 0.49 -0.75 4.63 4.49 2k2gA1 HIS 206 HB2 0.04 -0.03 0.03 -0.04 3.26 3.27 2k2gA1 HIS 206 HB3 0.08 0.05 -0.09 -0.04 3.20 3.18 2k2gA1 HIS 206 HD2 0.02 -0.02 0.04 -0.04 6.97 6.96 2k2gA1 HIS 206 HE1 0.05 0.03 -0.01 -0.04 7.75 7.78 2k2gA1 SER 207 H 0.12 0.50 -0.54 -0.55 8.46 7.99 2k2gA1 SER 207 HA 0.14 -0.04 0.13 -0.75 4.49 3.96 2k2gA1 SER 207 HB2 0.02 0.10 0.38 -0.04 3.95 4.41 2k2gA1 SER 207 HB3 0.03 -0.01 0.03 -0.04 3.93 3.94 2k2gA1 GLY 208 H 0.38 0.15 0.04 -0.55 8.43 8.45 2k2gA1 GLY 208 HA2 0.09 0.04 0.35 -0.51 4.01 3.98 2k2gA1 GLY 208 HA3 0.15 0.03 0.38 -0.51 4.01 4.06 2k2gA1 GLY 209 H 0.12 0.31 0.19 -0.55 8.43 8.50 2k2gA1 GLY 209 HA2 -0.01 0.06 0.33 -0.51 4.01 3.88 2k2gA1 GLY 209 HA3 0.01 0.05 0.38 -0.51 4.01 3.95 2k2gA1 THR 210 H -0.27 0.24 0.07 -0.55 8.28 7.78 2k2gA1 THR 210 HA -0.07 0.17 0.75 -0.75 4.39 4.49 2k2gA1 THR 210 HB -1.46 -0.02 0.09 -0.04 4.32 2.88 2k2gA1 THR 210 HG23 -0.16 0.01 -0.17 -0.04 1.22 0.86 2k2gA1 ASN 211 H 0.17 0.26 0.01 -0.55 8.53 8.42 2k2gA1 ASN 211 HA 0.29 0.02 0.41 -0.75 4.76 4.73 2k2gA1 ASN 211 HB2 0.24 -0.00 0.11 -0.04 2.88 3.19 2k2gA1 ASN 211 HB3 0.20 -0.09 0.06 -0.04 2.79 2.92 2k2gA1 ASN 211 HD21 -0.10 0.08 -0.00 -0.04 7.03 6.96 2k2gA1 ASN 211 HD22 -0.05 0.04 -0.05 -0.04 7.74 7.64 2k2gA1 LEU 212 H 0.40 0.16 0.21 -0.55 8.37 8.59 2k2gA1 LEU 212 HA 0.38 0.19 0.49 -0.75 4.35 4.66 2k2gA1 LEU 212 HB2 0.01 0.05 0.07 -0.04 1.64 1.73 2k2gA1 LEU 212 HB3 0.03 -0.02 0.01 -0.04 1.64 1.62 2k2gA1 LEU 212 HG -0.11 -0.01 0.04 -0.04 1.64 1.52 2k2gA1 LEU 212 HD13 -0.82 0.02 -0.05 -0.04 0.93 0.04 2k2gA1 LEU 212 HD23 -0.31 0.00 -0.06 -0.04 0.89 0.48 2k2gA1 PHE 213 H 0.29 0.03 -0.08 -0.55 8.34 8.03 2k2gA1 PHE 213 HA -0.05 0.18 0.47 -0.75 4.62 4.47 2k2gA1 PHE 213 HB2 0.01 -0.02 0.12 -0.04 3.15 3.22 2k2gA1 PHE 213 HB3 0.05 -0.02 0.11 -0.04 3.06 3.16 2k2gA1 PHE 213 HD2 -0.10 -0.05 -0.18 -0.04 7.28 6.91 2k2gA1 PHE 213 HE2 -0.85 -0.01 -0.04 -0.04 7.38 6.43 2k2gA1 PHE 213 HZ -0.31 0.14 -0.09 -0.04 7.32 7.02 2k2gA1 LEU 214 H 0.39 0.07 -0.08 -0.55 8.37 8.21 2k2gA1 LEU 214 HA 0.55 0.10 0.32 -0.75 4.35 4.57 2k2gA1 LEU 214 HB2 0.31 -0.04 0.05 -0.04 1.64 1.91 2k2gA1 LEU 214 HB3 0.43 0.09 -0.03 -0.04 1.64 2.08 2k2gA1 LEU 214 HG 0.65 0.06 0.03 -0.04 1.64 2.34 2k2gA1 LEU 214 HD13 0.25 0.02 0.08 -0.04 0.93 1.24 2k2gA1 LEU 214 HD23 0.13 0.05 -0.09 -0.04 0.89 0.94 2k2gA1 THR 215 H 0.25 0.11 -0.68 -0.55 8.28 7.41 2k2gA1 THR 215 HA 0.22 0.10 0.37 -0.75 4.39 4.33 2k2gA1 THR 215 HB 0.29 0.03 0.03 -0.04 4.32 4.62 2k2gA1 THR 215 HG23 0.28 -0.00 -0.09 -0.04 1.22 1.37 2k2gA1 ALA 216 H 0.00 0.31 -0.38 -0.55 8.40 7.79 2k2gA1 ALA 216 HA -0.07 -0.01 0.37 -0.75 4.34 3.87 2k2gA1 ALA 216 HB3 -0.44 0.03 0.15 -0.04 1.41 1.11 2k2gA1 VAL 217 H -0.24 0.37 -0.13 -0.55 8.24 7.69 2k2gA1 VAL 217 HA 0.07 0.05 0.29 -0.75 4.13 3.78 2k2gA1 VAL 217 HB -0.03 0.09 0.01 -0.04 2.12 2.16 2k2gA1 VAL 217 HG13 -0.39 -0.01 -0.09 -0.04 0.97 0.44 2k2gA1 VAL 217 HG23 -0.62 0.03 0.03 -0.04 0.95 0.34 2k2gA1 HIS 218 H 0.12 0.23 -0.59 -0.55 8.41 7.63 2k2gA1 HIS 218 HA 0.02 -0.00 0.34 -0.75 4.63 4.24 2k2gA1 HIS 218 HB2 0.04 0.10 0.00 -0.04 3.26 3.36 2k2gA1 HIS 218 HB3 0.02 0.09 0.15 -0.04 3.20 3.43 2k2gA1 HIS 218 HD2 0.03 -0.08 -0.06 -0.04 6.97 6.82 2k2gA1 HIS 218 HE1 0.20 -0.03 -0.08 -0.04 7.75 7.79 2k2gA1 GLU 219 H -0.05 0.75 0.01 -0.55 8.60 8.77 2k2gA1 GLU 219 HA -0.62 0.00 0.34 -0.75 4.29 3.25 2k2gA1 GLU 219 HB2 -0.01 0.11 0.14 -0.04 2.09 2.29 2k2gA1 GLU 219 HB3 -0.09 -0.03 -0.05 -0.04 1.99 1.78 2k2gA1 GLU 219 HG2 -0.02 0.08 0.01 -0.04 2.34 2.37 2k2gA1 GLU 219 HG3 -0.05 -0.06 -0.06 -0.04 2.34 2.13 2k2gA1 ILE 220 H -0.16 0.57 -0.19 -0.55 8.25 7.92 2k2gA1 ILE 220 HA -0.26 -0.01 0.32 -0.75 4.18 3.47 2k2gA1 ILE 220 HB 0.13 0.14 -0.00 -0.04 1.89 2.12 2k2gA1 ILE 220 HG12 -0.51 -0.05 -0.05 -0.04 1.49 0.84 2k2gA1 ILE 220 HG13 -0.34 0.16 0.01 -0.04 1.21 1.00 2k2gA1 ILE 220 HG23 -0.97 -0.01 -0.09 -0.04 0.93 -0.18 2k2gA1 ILE 220 HD13 -0.61 -0.03 -0.21 -0.04 0.88 -0.01 2k2gA1 GLY 221 H -0.16 0.34 -0.67 -0.55 8.43 7.39 2k2gA1 GLY 221 HA2 -0.24 -0.02 0.32 -0.51 4.01 3.57 2k2gA1 GLY 221 HA3 -0.01 0.08 0.29 -0.51 4.01 3.86 2k2gA1 HIS 222 H -0.59 0.38 -0.23 -0.55 8.41 7.43 2k2gA1 HIS 222 HA -0.04 0.08 0.34 -0.75 4.63 4.25 2k2gA1 HIS 222 HB2 -0.08 0.05 -0.01 -0.04 3.26 3.18 2k2gA1 HIS 222 HB3 -0.05 -0.04 -0.01 -0.04 3.20 3.06 2k2gA1 HIS 222 HD2 0.06 0.08 -0.17 -0.04 6.97 6.89 2k2gA1 HIS 222 HE1 -0.23 -0.09 -0.12 -0.04 7.75 7.27 2k2gA1 SER 223 H -0.14 0.24 -0.33 -0.55 8.46 7.68 2k2gA1 SER 223 HA 0.01 0.01 0.38 -0.75 4.49 4.14 2k2gA1 SER 223 HB2 -0.12 -0.08 0.11 -0.04 3.95 3.83 2k2gA1 SER 223 HB3 -0.24 0.12 0.11 -0.04 3.93 3.88 2k2gA1 LEU 224 H -0.25 0.44 -0.26 -0.55 8.37 7.76 2k2gA1 LEU 224 HA -0.07 0.09 0.50 -0.75 4.35 4.12 2k2gA1 LEU 224 HB2 -0.26 0.04 0.12 -0.04 1.64 1.49 2k2gA1 LEU 224 HB3 -0.14 -0.00 0.12 -0.04 1.64 1.58 2k2gA1 LEU 224 HG -0.61 0.18 0.02 -0.04 1.64 1.19 2k2gA1 LEU 224 HD13 -0.77 -0.02 -0.04 -0.04 0.93 0.06 2k2gA1 LEU 224 HD23 -0.20 -0.02 -0.19 -0.04 0.89 0.45 2k2gA1 GLY 225 H -0.01 0.48 -0.92 -0.55 8.43 7.44 2k2gA1 GLY 225 HA2 -0.00 0.05 0.26 -0.51 4.01 3.80 2k2gA1 GLY 225 HA3 -0.00 -0.05 0.32 -0.51 4.01 3.76 2k2gA1 LEU 226 H 0.01 0.29 -0.49 -0.55 8.37 7.63 2k2gA1 LEU 226 HA 0.05 0.04 0.70 -0.75 4.35 4.39 2k2gA1 LEU 226 HB2 -0.02 0.06 0.05 -0.04 1.64 1.70 2k2gA1 LEU 226 HB3 0.10 -0.09 0.09 -0.04 1.64 1.70 2k2gA1 LEU 226 HG 0.11 0.04 -0.09 -0.04 1.64 1.66 2k2gA1 LEU 226 HD13 0.08 0.01 -0.02 -0.04 0.93 0.97 2k2gA1 LEU 226 HD23 0.20 -0.05 -0.05 -0.04 0.89 0.95 2k2gA1 GLY 227 H 0.05 0.20 0.13 -0.55 8.43 8.26 2k2gA1 GLY 227 HA2 -0.01 0.01 0.24 -0.51 4.01 3.73 2k2gA1 GLY 227 HA3 0.04 0.01 0.31 -0.51 4.01 3.85 2k2gA1 HIS 228 H 0.08 0.08 0.14 -0.55 8.41 8.17 2k2gA1 HIS 228 HA 0.09 0.13 0.76 -0.75 4.63 4.86 2k2gA1 HIS 228 HB2 0.03 -0.03 0.10 -0.04 3.26 3.32 2k2gA1 HIS 228 HB3 0.06 0.08 0.03 -0.04 3.20 3.32 2k2gA1 HIS 228 HD2 0.10 0.28 -0.42 -0.04 6.97 6.88 2k2gA1 HIS 228 HE1 0.01 -0.03 -0.05 -0.04 7.75 7.64 2k2gA1 SER 229 H 0.11 0.05 0.07 -0.55 8.46 8.14 2k2gA1 SER 229 HA 0.08 0.22 0.66 -0.75 4.49 4.70 2k2gA1 SER 229 HB2 0.08 0.12 0.00 -0.04 3.95 4.11 2k2gA1 SER 229 HB3 0.07 -0.06 0.00 -0.04 3.93 3.90 2k2gA1 SER 230 H 0.06 0.08 0.10 -0.55 8.46 8.16 2k2gA1 SER 230 HA 0.06 0.18 0.58 -0.75 4.49 4.56 2k2gA1 SER 230 HB2 0.04 0.05 0.10 -0.04 3.95 4.09 2k2gA1 SER 230 HB3 0.04 -0.13 0.14 -0.04 3.93 3.94 2k2gA1 ASP 231 H 0.05 0.04 0.01 -0.55 8.40 7.96 2k2gA1 ASP 231 HA 0.10 0.08 0.33 -0.75 4.63 4.38 2k2gA1 ASP 231 HB2 0.09 0.28 0.03 -0.04 2.71 3.06 2k2gA1 ASP 231 HB3 0.05 -0.02 -0.02 -0.04 2.70 2.67 2k2gA1 PRO 232 HA 0.01 0.20 0.50 -0.51 4.44 4.64 2k2gA1 PRO 232 HB2 0.02 0.08 0.07 -0.04 2.28 2.41 2k2gA1 PRO 232 HB3 0.03 0.06 0.07 -0.04 2.02 2.14 2k2gA1 PRO 232 HG2 0.04 -0.01 -0.09 -0.04 2.03 1.92 2k2gA1 PRO 232 HG3 0.05 0.10 0.02 -0.04 2.03 2.16 2k2gA1 PRO 232 HD2 0.06 0.13 -0.05 -0.04 3.68 3.78 2k2gA1 PRO 232 HD3 0.05 -0.12 0.08 -0.04 3.65 3.62 2k2gA1 LYS 233 H -0.00 0.36 -0.63 -0.55 8.42 7.59 2k2gA1 LYS 233 HA -0.09 0.09 0.22 -0.75 4.32 3.79 2k2gA1 LYS 233 HB2 -0.03 -0.03 -0.22 -0.04 1.87 1.55 2k2gA1 LYS 233 HB3 -0.04 0.03 0.16 -0.04 1.79 1.89 2k2gA1 LYS 233 HG2 -0.19 0.07 0.04 -0.04 1.46 1.33 2k2gA1 LYS 233 HG3 -0.08 0.05 0.01 -0.04 1.46 1.39 2k2gA1 LYS 233 HD2 -0.05 -0.06 -0.04 -0.04 1.69 1.50 2k2gA1 LYS 233 HD3 -0.08 0.02 0.01 -0.04 1.68 1.59 2k2gA1 LYS 233 HE2 -0.06 0.02 0.01 -0.04 2.99 2.92 2k2gA1 LYS 233 HE3 -0.06 -0.01 0.01 -0.04 2.99 2.89 2k2gA1 ALA 234 H 0.04 -0.01 -0.44 -0.55 8.40 7.44 2k2gA1 ALA 234 HA -0.07 0.11 0.64 -0.75 4.34 4.27 2k2gA1 ALA 234 HB3 0.01 0.04 0.00 -0.04 1.41 1.42 2k2gA1 VAL 235 H -0.28 0.18 0.14 -0.55 8.24 7.73 2k2gA1 VAL 235 HA -1.28 0.02 0.25 -0.75 4.13 2.36 2k2gA1 VAL 235 HB -0.61 -0.00 0.09 -0.04 2.12 1.55 2k2gA1 VAL 235 HG13 -0.07 0.01 -0.08 -0.04 0.97 0.79 2k2gA1 VAL 235 HG23 -0.00 -0.02 -0.02 -0.04 0.95 0.87 2k2gA1 MET 236 H -0.05 -0.21 -1.26 -0.55 8.47 6.40 2k2gA1 MET 236 HA -0.38 0.07 0.36 -0.75 4.52 3.81 2k2gA1 MET 236 HB2 0.06 0.05 -0.01 -0.04 2.15 2.21 2k2gA1 MET 236 HB3 -0.01 -0.14 -0.00 -0.04 2.03 1.84 2k2gA1 MET 236 HG2 -0.25 0.02 -0.10 -0.04 2.63 2.26 2k2gA1 MET 236 HG3 -0.27 0.01 -0.07 -0.04 2.56 2.19 2k2gA1 MET 236 HE3 -0.02 -0.01 -0.11 -0.04 2.10 1.93 2k2gA1 PHE 237 H 0.12 0.12 -0.06 -0.55 8.34 7.96 2k2gA1 PHE 237 HA -0.03 0.04 0.26 -0.75 4.62 4.13 2k2gA1 PHE 237 HB2 0.01 -0.15 0.04 -0.04 3.15 3.00 2k2gA1 PHE 237 HB3 0.07 0.00 -0.12 -0.04 3.06 2.97 2k2gA1 PHE 237 HD2 0.04 -0.08 -0.46 -0.04 7.28 6.74 2k2gA1 PHE 237 HE2 0.01 0.06 -0.05 -0.04 7.38 7.36 2k2gA1 PHE 237 HZ 0.01 -0.03 -0.02 -0.04 7.32 7.24 2k2gA1 PRO 238 HA -0.06 0.03 0.40 -0.51 4.44 4.30 2k2gA1 PRO 238 HB2 -0.14 0.03 0.02 -0.04 2.28 2.14 2k2gA1 PRO 238 HB3 -0.18 0.02 0.10 -0.04 2.02 1.92 2k2gA1 PRO 238 HG2 -1.00 0.03 0.08 -0.04 2.03 1.10 2k2gA1 PRO 238 HG3 -0.47 0.03 0.07 -0.04 2.03 1.63 2k2gA1 PRO 238 HD2 -1.92 0.04 0.16 -0.04 3.68 1.92 2k2gA1 PRO 238 HD3 -0.49 0.15 0.14 -0.04 3.65 3.40 2k2gA1 THR 239 H 0.15 0.17 0.19 -0.55 8.28 8.23 2k2gA1 THR 239 HA 0.23 -0.06 0.28 -0.75 4.39 4.08 2k2gA1 THR 239 HB 0.14 -0.08 0.18 -0.04 4.32 4.52 2k2gA1 THR 239 HG23 0.12 -0.01 0.02 -0.04 1.22 1.31 2k2gA1 TYR 240 H 0.58 0.36 -0.28 -0.55 8.29 8.41 2k2gA1 TYR 240 HA 0.05 0.05 0.11 -0.75 4.56 4.01 2k2gA1 TYR 240 HB2 -0.04 -0.02 -0.26 -0.04 3.06 2.70 2k2gA1 TYR 240 HB3 0.13 0.20 -0.23 -0.04 2.98 3.04 2k2gA1 TYR 240 HD2 0.00 0.06 -0.11 -0.04 7.15 7.06 2k2gA1 TYR 240 HE2 -0.06 0.08 0.01 -0.04 6.85 6.84 2k2gA1 LYS 241 H -1.49 0.02 -0.44 -0.55 8.42 5.95 2k2gA1 LYS 241 HA -0.35 0.21 0.65 -0.75 4.32 4.09 2k2gA1 LYS 241 HB2 -0.79 -0.01 -0.23 -0.04 1.87 0.81 2k2gA1 LYS 241 HB3 -1.10 -0.04 0.12 -0.04 1.79 0.73 2k2gA1 LYS 241 HG2 -0.29 0.01 -0.02 -0.04 1.46 1.12 2k2gA1 LYS 241 HG3 -0.28 0.03 -0.12 -0.04 1.46 1.05 2k2gA1 LYS 241 HD2 -0.20 0.15 0.07 -0.04 1.69 1.66 2k2gA1 LYS 241 HD3 -0.16 -0.04 -0.04 -0.04 1.68 1.40 2k2gA1 LYS 241 HE2 -0.13 -0.02 -0.03 -0.04 2.99 2.78 2k2gA1 LYS 241 HE3 -0.12 0.02 -0.01 -0.04 2.99 2.84 2k2gA1 TYR 242 H -0.03 0.36 -0.13 -0.55 8.29 7.94 2k2gA1 TYR 242 HA -0.07 -0.09 0.39 -0.75 4.56 4.04 2k2gA1 TYR 242 HB2 -0.03 0.02 0.13 -0.04 3.06 3.14 2k2gA1 TYR 242 HB3 -0.06 0.05 0.16 -0.04 2.98 3.09 2k2gA1 TYR 242 HD2 -0.02 -0.00 -0.00 -0.04 7.15 7.08 2k2gA1 TYR 242 HE2 -0.02 -0.06 -0.03 -0.04 6.85 6.70 2k2gA1 VAL 243 H -0.37 0.17 0.33 -0.55 8.24 7.81 2k2gA1 VAL 243 HA -0.42 0.05 0.58 -0.75 4.13 3.58 2k2gA1 VAL 243 HB -0.19 -0.15 0.01 -0.04 2.12 1.75 2k2gA1 VAL 243 HG13 -0.18 0.04 -0.33 -0.04 0.97 0.45 2k2gA1 VAL 243 HG23 -0.20 0.06 -0.17 -0.04 0.95 0.60 2k2gA1 ASP 244 H -0.23 0.14 0.11 -0.55 8.40 7.87 2k2gA1 ASP 244 HA -0.23 0.11 0.35 -0.75 4.63 4.10 2k2gA1 ASP 244 HB2 -0.16 0.13 0.16 -0.04 2.71 2.80 2k2gA1 ASP 244 HB3 -0.14 -0.09 0.06 -0.04 2.70 2.48 2k2gA1 ILE 245 H -0.20 0.15 0.21 -0.55 8.25 7.87 2k2gA1 ILE 245 HA -0.89 0.20 0.65 -0.75 4.18 3.37 2k2gA1 ILE 245 HB -0.79 0.07 0.09 -0.04 1.89 1.22 2k2gA1 ILE 245 HG12 -0.12 -0.11 0.19 -0.04 1.49 1.40 2k2gA1 ILE 245 HG13 -0.12 0.11 -0.13 -0.04 1.21 1.02 2k2gA1 ILE 245 HG23 -0.07 0.01 0.09 -0.04 0.93 0.92 2k2gA1 ILE 245 HD13 0.06 0.01 0.04 -0.04 0.88 0.95 2k2gA1 ASN 246 H -0.16 0.01 0.04 -0.55 8.53 7.87 2k2gA1 ASN 246 HA -0.08 0.22 0.56 -0.75 4.76 4.71 2k2gA1 ASN 246 HB2 -0.06 -0.03 0.03 -0.04 2.88 2.78 2k2gA1 ASN 246 HB3 -0.03 0.09 0.09 -0.04 2.79 2.91 2k2gA1 ASN 246 HD21 0.03 0.09 0.02 -0.04 7.03 7.12 2k2gA1 ASN 246 HD22 0.06 -0.02 -0.02 -0.04 7.74 7.72 2k2gA1 THR 247 H -0.13 -0.09 -0.63 -0.55 8.28 6.88 2k2gA1 THR 247 HA -0.06 0.22 0.62 -0.75 4.39 4.41 2k2gA1 THR 247 HB -0.10 0.08 0.04 -0.04 4.32 4.29 2k2gA1 THR 247 HG23 -0.07 -0.01 -0.07 -0.04 1.22 1.02 2k2gA1 PHE 248 H -0.06 -0.01 -0.68 -0.55 8.34 7.04 2k2gA1 PHE 248 HA -0.08 0.01 0.33 -0.75 4.62 4.13 2k2gA1 PHE 248 HB2 -0.42 -0.03 0.13 -0.04 3.15 2.79 2k2gA1 PHE 248 HB3 -0.16 0.08 0.06 -0.04 3.06 3.01 2k2gA1 PHE 248 HD2 0.14 -0.01 -0.21 -0.04 7.28 7.16 2k2gA1 PHE 248 HE2 0.11 -0.02 -0.08 -0.04 7.38 7.35 2k2gA1 PHE 248 HZ -0.09 -0.03 -0.07 -0.04 7.32 7.09 2k2gA1 ARG 249 H -0.67 0.18 0.19 -0.55 8.46 7.61 2k2gA1 ARG 249 HA -0.10 0.08 0.69 -0.75 4.34 4.26 2k2gA1 ARG 249 HB2 -0.16 -0.02 0.03 -0.04 1.90 1.71 2k2gA1 ARG 249 HB3 -0.10 0.04 0.00 -0.04 1.80 1.71 2k2gA1 ARG 249 HG2 -0.03 0.02 0.00 -0.04 1.67 1.62 2k2gA1 ARG 249 HG3 -0.07 0.18 -0.73 -0.04 1.67 1.01 2k2gA1 ARG 249 HD2 -0.07 -0.03 -0.05 -0.04 3.22 3.03 2k2gA1 ARG 249 HD3 -0.05 -0.04 -0.03 -0.04 3.22 3.06 2k2gA1 LEU 250 H -0.08 0.15 0.12 -0.55 8.37 8.01 2k2gA1 LEU 250 HA -0.14 0.08 0.64 -0.75 4.35 4.18 2k2gA1 LEU 250 HB2 -0.05 0.05 0.01 -0.04 1.64 1.61 2k2gA1 LEU 250 HB3 -0.09 -0.07 0.10 -0.04 1.64 1.55 2k2gA1 LEU 250 HG 0.09 -0.03 -0.01 -0.04 1.64 1.65 2k2gA1 LEU 250 HD13 -0.12 0.03 -0.02 -0.04 0.93 0.78 2k2gA1 LEU 250 HD23 -0.04 -0.01 -0.07 -0.04 0.89 0.73 2k2gA1 SER 251 H -0.05 0.06 0.22 -0.55 8.46 8.13 2k2gA1 SER 251 HA -0.03 0.29 0.84 -0.75 4.49 4.84 2k2gA1 SER 251 HB2 -0.01 -0.00 0.18 -0.04 3.95 4.08 2k2gA1 SER 251 HB3 -0.02 -0.11 0.19 -0.04 3.93 3.95 2k2gA1 ALA 252 H -0.02 0.24 0.18 -0.55 8.40 8.25 2k2gA1 ALA 252 HA -0.01 0.16 0.46 -0.75 4.34 4.19 2k2gA1 ALA 252 HB3 -0.01 0.04 0.09 -0.04 1.41 1.49 2k2gA1 ASP 253 H -0.01 0.05 -0.21 -0.55 8.40 7.67 2k2gA1 ASP 253 HA 0.00 0.15 0.54 -0.75 4.63 4.57 2k2gA1 ASP 253 HB2 -0.01 0.13 0.00 -0.04 2.71 2.79 2k2gA1 ASP 253 HB3 0.00 -0.01 0.03 -0.04 2.70 2.67 2k2gA1 ASP 254 H -0.02 0.05 -0.17 -0.55 8.40 7.71 2k2gA1 ASP 254 HA -0.01 0.08 0.46 -0.75 4.63 4.40 2k2gA1 ASP 254 HB2 -0.08 0.09 0.24 -0.04 2.71 2.91 2k2gA1 ASP 254 HB3 -0.08 0.08 0.12 -0.04 2.70 2.78 2k2gA1 ILE 255 H -0.01 0.19 -0.57 -0.55 8.25 7.31 2k2gA1 ILE 255 HA -0.00 0.10 0.58 -0.75 4.18 4.10 2k2gA1 ILE 255 HB -0.01 0.06 0.11 -0.04 1.89 2.01 2k2gA1 ILE 255 HG12 -0.02 0.02 -0.01 -0.04 1.49 1.44 2k2gA1 ILE 255 HG13 -0.03 0.01 -0.04 -0.04 1.21 1.10 2k2gA1 ILE 255 HG23 -0.00 0.00 -0.02 -0.04 0.93 0.87 2k2gA1 ILE 255 HD13 -0.02 -0.02 -0.17 -0.04 0.88 0.63 2k2gA1 ARG 256 H 0.01 0.23 -0.40 -0.55 8.46 7.75 2k2gA1 ARG 256 HA 0.03 0.09 0.49 -0.75 4.34 4.19 2k2gA1 ARG 256 HB2 0.02 0.12 0.19 -0.04 1.90 2.19 2k2gA1 ARG 256 HB3 0.03 -0.03 0.10 -0.04 1.80 1.86 2k2gA1 ARG 256 HG2 0.01 0.09 0.07 -0.04 1.67 1.80 2k2gA1 ARG 256 HG3 0.01 -0.08 0.05 -0.04 1.67 1.60 2k2gA1 ARG 256 HD2 0.02 -0.02 0.03 -0.04 3.22 3.21 2k2gA1 ARG 256 HD3 0.02 0.02 0.03 -0.04 3.22 3.25 2k2gA1 GLY 257 H 0.04 0.11 -0.63 -0.55 8.43 7.40 2k2gA1 GLY 257 HA2 0.07 0.13 0.60 -0.51 4.01 4.30 2k2gA1 GLY 257 HA3 0.08 0.02 0.26 -0.51 4.01 3.85 2k2gA1 ILE 258 H 0.09 0.22 0.01 -0.55 8.25 8.02 2k2gA1 ILE 258 HA 0.17 0.15 0.48 -0.75 4.18 4.23 2k2gA1 ILE 258 HB 0.24 0.01 0.15 -0.04 1.89 2.25 2k2gA1 ILE 258 HG12 0.20 -0.04 -0.10 -0.04 1.49 1.51 2k2gA1 ILE 258 HG13 0.36 0.03 0.05 -0.04 1.21 1.60 2k2gA1 ILE 258 HG23 0.08 0.01 0.10 -0.04 0.93 1.07 2k2gA1 ILE 258 HD13 0.36 0.02 -0.01 -0.04 0.88 1.20 2k2gA1 GLN 259 H 0.07 0.38 -0.08 -0.55 8.47 8.29 2k2gA1 GLN 259 HA 0.05 -0.00 0.36 -0.75 4.36 4.01 2k2gA1 GLN 259 HB2 0.04 0.06 0.05 -0.04 2.15 2.25 2k2gA1 GLN 259 HB3 0.02 -0.04 0.03 -0.04 2.02 1.99 2k2gA1 GLN 259 HG2 0.02 0.02 0.18 -0.04 2.40 2.58 2k2gA1 GLN 259 HG3 0.00 -0.05 0.02 -0.04 2.39 2.32 2k2gA1 GLN 259 HE21 -0.05 -0.02 -0.00 -0.04 6.97 6.86 2k2gA1 GLN 259 HE22 -0.12 0.02 -0.02 -0.04 7.69 7.53 2k2gA1 SER 260 H 0.09 0.17 -1.33 -0.55 8.46 6.84 2k2gA1 SER 260 HA 0.09 -0.02 0.28 -0.75 4.49 4.09 2k2gA1 SER 260 HB2 0.07 -0.08 0.10 -0.04 3.95 4.00 2k2gA1 SER 260 HB3 0.07 -0.00 0.11 -0.04 3.93 4.07 2k2gA1 LEU 261 H 0.11 0.39 -0.71 -0.55 8.37 7.62 2k2gA1 LEU 261 HA 0.11 0.13 0.68 -0.75 4.35 4.52 2k2gA1 LEU 261 HB2 0.12 -0.09 0.05 -0.04 1.64 1.67 2k2gA1 LEU 261 HB3 0.11 -0.03 0.08 -0.04 1.64 1.76 2k2gA1 LEU 261 HG 0.10 0.02 -0.04 -0.04 1.64 1.69 2k2gA1 LEU 261 HD13 0.12 -0.00 0.03 -0.04 0.93 1.04 2k2gA1 LEU 261 HD23 0.08 0.01 -0.00 -0.04 0.89 0.93 2k2gA1 TYR 262 H 0.13 0.81 0.07 -0.55 8.29 8.75 2k2gA1 TYR 262 HA 0.04 -0.00 0.34 -0.75 4.56 4.19 2k2gA1 TYR 262 HB2 0.03 -0.01 -0.31 -0.04 3.06 2.73 2k2gA1 TYR 262 HB3 0.03 0.15 0.27 -0.04 2.98 3.40 2k2gA1 TYR 262 HD2 0.03 0.05 0.07 -0.04 7.15 7.26 2k2gA1 TYR 262 HE2 0.02 -0.04 0.03 -0.04 6.85 6.82 2k2gA1 GLY 263 H 0.08 0.00 -0.31 -0.55 8.43 7.66 2k2gA1 GLY 263 HA2 0.06 0.12 0.15 -0.51 4.01 3.83 2k2gA1 GLY 263 HA3 0.01 0.11 0.35 -0.51 4.01 3.97