============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 43 rings ring int. center anis. iso. PHE 11 1.000 76.894 5.032 21.593 -99.200 -91.000 PHE 13 1.000 77.635 10.326 24.525 -99.200 -91.000 PHE 22 1.000 74.752 23.422 12.673 -99.200 -91.000 TYR 37 0.840 79.758 4.055 15.908 -99.200 -91.000 HIS 46 0.900 68.999 26.396 19.891 -99.200 -91.000 TYR 55 0.840 66.391 24.920 7.449 -99.200 -91.000 HIS 68 0.900 81.621 7.588 -3.048 -99.200 -91.000 PHE 70 1.000 86.450 9.377 -2.355 -99.200 -91.000 PHE 71 1.000 79.453 12.383 -0.387 -99.200 -91.000 TYR 75 0.840 78.816 3.668 10.715 -99.200 -91.000 PHE 76 1.000 74.825 4.931 16.500 -99.200 -91.000 PHE 78 1.000 71.304 7.367 20.832 -99.200 -91.000 TYR 85 0.840 71.728 11.585 22.300 -99.200 -91.000 PHE 86 1.000 70.457 13.003 13.615 -99.200 -91.000 TYR 90 0.840 87.294 10.311 15.585 -99.200 -91.000 TYR 99 0.840 96.100 16.839 7.669 -99.200 -91.000 PHE 106 1.000 96.906 19.961 0.261 -99.200 -91.000 PHE 113 1.000 94.495 10.720 -3.267 -99.200 -91.000 TYR 114 0.840 94.108 14.566 -0.148 -99.200 -91.000 TYR 124 0.840 77.114 8.321 -4.099 -99.200 -91.000 HIS 126 0.900 76.757 18.074 -7.980 -99.200 -91.000 HIS 132 0.900 78.018 20.414 1.596 -99.200 -91.000 HIS 147 0.900 91.806 7.189 0.433 -99.200 -91.000 PHE 153 1.000 75.814 15.581 2.934 -99.200 -91.000 PHE 164 1.000 73.165 27.916 3.853 -99.200 -91.000 TYR 170 0.840 85.340 28.431 0.712 -99.200 -91.000 TRP 188 1.040 81.906 30.089 -6.923 -99.200 -91.000 TRP6 188 1.020 82.264 31.755 -8.558 -99.200 -91.000 TYR 195 0.840 93.079 31.148 -6.107 -99.200 -91.000 PHE 204 1.000 86.202 35.046 -6.153 -99.200 -91.000 TYR 210 0.840 78.633 46.022 -0.152 -99.200 -91.000 PHE 213 1.000 78.271 38.141 0.326 -99.200 -91.000 TYR 221 0.840 89.773 34.346 -9.759 -99.200 -91.000 PHE 223 1.000 93.924 31.639 -11.708 -99.200 -91.000 PHE 227 1.000 96.396 28.208 -9.134 -99.200 -91.000 PHE 228 1.000 100.993 23.177 -8.673 -99.200 -91.000 TYR 255 0.840 80.150 15.722 -11.741 -99.200 -91.000 HIS 261 0.900 91.338 20.760 -17.174 -99.200 -91.000 PHE 263 1.000 95.122 19.600 -11.521 -99.200 -91.000 PHE 264 1.000 90.741 16.614 -12.279 -99.200 -91.000 TRP 269 1.040 88.733 10.291 -13.357 -99.200 -91.000 TRP6 269 1.020 88.404 12.058 -11.827 -99.200 -91.000 HIS 273 0.900 88.009 4.123 0.257 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1okyA1 PRO 72 HA 0.01 -0.04 0.13 -0.51 4.44 4.03 1okyA1 PRO 72 HB2 0.01 0.01 0.01 -0.04 2.28 2.27 1okyA1 PRO 72 HB3 0.01 -0.03 0.11 -0.04 2.02 2.07 1okyA1 PRO 72 HG2 0.01 -0.02 0.02 -0.04 2.03 1.99 1okyA1 PRO 72 HG3 0.01 -0.02 0.04 -0.04 2.03 2.02 1okyA1 PRO 72 HD2 0.01 -0.01 -0.00 -0.04 3.68 3.63 1okyA1 PRO 72 HD3 0.01 -0.02 0.03 -0.04 3.65 3.62 1okyA1 GLN 73 H 0.02 0.25 0.13 -0.55 8.47 8.32 1okyA1 GLN 73 HA 0.03 0.12 0.50 -0.75 4.36 4.25 1okyA1 GLN 73 HB2 0.04 0.05 0.13 -0.04 2.15 2.33 1okyA1 GLN 73 HB3 0.03 0.09 -0.17 -0.04 2.02 1.94 1okyA1 GLN 73 HG2 0.03 -0.14 -0.16 -0.04 2.40 2.09 1okyA1 GLN 73 HG3 0.03 0.18 -0.34 -0.04 2.39 2.23 1okyA1 GLN 73 HE21 0.05 -0.01 -0.04 -0.04 6.97 6.93 1okyA1 GLN 73 HE22 0.03 -0.06 -0.08 -0.04 7.69 7.55 1okyA1 PRO 74 HA 0.00 -0.04 0.46 -0.51 4.44 4.35 1okyA1 PRO 74 HB2 0.02 0.06 0.05 -0.04 2.28 2.37 1okyA1 PRO 74 HB3 -0.00 -0.01 0.08 -0.04 2.02 2.05 1okyA1 PRO 74 HG2 0.05 0.05 0.08 -0.04 2.03 2.17 1okyA1 PRO 74 HG3 0.03 0.02 0.07 -0.04 2.03 2.10 1okyA1 PRO 74 HD2 0.05 0.13 0.19 -0.04 3.68 4.01 1okyA1 PRO 74 HD3 0.04 0.13 0.20 -0.04 3.65 3.98 1okyA1 ARG 75 H -0.02 0.02 0.18 -0.55 8.46 8.08 1okyA1 ARG 75 HA -0.01 0.02 0.37 -0.75 4.34 3.97 1okyA1 ARG 75 HB2 -0.04 -0.06 0.16 -0.04 1.90 1.93 1okyA1 ARG 75 HB3 -0.05 0.12 -0.04 -0.04 1.80 1.79 1okyA1 ARG 75 HG2 -0.02 -0.04 0.13 -0.04 1.67 1.70 1okyA1 ARG 75 HG3 -0.02 0.00 0.09 -0.04 1.67 1.71 1okyA1 ARG 75 HD2 -0.03 -0.02 0.03 -0.04 3.22 3.16 1okyA1 ARG 75 HD3 -0.04 0.02 0.03 -0.04 3.22 3.19 1okyA1 LYS 76 H -0.01 0.02 0.17 -0.55 8.42 8.06 1okyA1 LYS 76 HA 0.02 0.07 0.45 -0.75 4.32 4.11 1okyA1 LYS 76 HB2 0.02 -0.06 0.21 -0.04 1.87 2.00 1okyA1 LYS 76 HB3 -0.01 -0.00 0.04 -0.04 1.79 1.78 1okyA1 LYS 76 HG2 0.10 -0.07 0.12 -0.04 1.46 1.58 1okyA1 LYS 76 HG3 0.14 0.08 0.21 -0.04 1.46 1.85 1okyA1 LYS 76 HD2 0.11 0.03 0.13 -0.04 1.69 1.92 1okyA1 LYS 76 HD3 0.07 -0.04 0.09 -0.04 1.68 1.76 1okyA1 LYS 76 HE2 0.12 -0.08 0.06 -0.04 2.99 3.05 1okyA1 LYS 76 HE3 0.20 0.33 0.19 -0.04 2.99 3.67 1okyA1 LYS 77 H -0.08 0.10 0.17 -0.55 8.42 8.05 1okyA1 LYS 77 HA -0.30 0.12 0.61 -0.75 4.32 4.00 1okyA1 LYS 77 HB2 -0.37 -0.03 -0.07 -0.04 1.87 1.36 1okyA1 LYS 77 HB3 -0.44 -0.06 0.00 -0.04 1.79 1.25 1okyA1 LYS 77 HG2 -0.30 0.04 -0.05 -0.04 1.46 1.10 1okyA1 LYS 77 HG3 -0.25 0.08 -0.01 -0.04 1.46 1.24 1okyA1 LYS 77 HD2 -1.50 -0.04 -0.12 -0.04 1.69 -0.01 1okyA1 LYS 77 HD3 -0.57 -0.05 -0.09 -0.04 1.68 0.93 1okyA1 LYS 77 HE2 -0.20 0.08 -0.07 -0.04 2.99 2.75 1okyA1 LYS 77 HE3 -0.33 -0.03 -0.10 -0.04 2.99 2.50 1okyA1 ARG 78 H -0.46 0.19 0.15 -0.55 8.46 7.79 1okyA1 ARG 78 HA -0.94 0.22 0.67 -0.75 4.34 3.53 1okyA1 ARG 78 HB2 -0.19 -0.08 0.03 -0.04 1.90 1.62 1okyA1 ARG 78 HB3 -0.22 0.14 -0.06 -0.04 1.80 1.62 1okyA1 ARG 78 HG2 -0.24 0.02 -0.05 -0.04 1.67 1.35 1okyA1 ARG 78 HG3 -0.18 -0.11 -0.04 -0.04 1.67 1.29 1okyA1 ARG 78 HD2 -0.09 -0.03 -0.04 -0.04 3.22 3.01 1okyA1 ARG 78 HD3 -0.11 0.06 -0.08 -0.04 3.22 3.05 1okyA1 PRO 79 HA 0.37 0.07 0.31 -0.51 4.44 4.69 1okyA1 PRO 79 HB2 0.07 0.02 0.04 -0.04 2.28 2.37 1okyA1 PRO 79 HB3 0.16 0.06 0.02 -0.04 2.02 2.23 1okyA1 PRO 79 HG2 0.03 0.02 0.02 -0.04 2.03 2.05 1okyA1 PRO 79 HG3 -0.26 0.06 -0.02 -0.04 2.03 1.77 1okyA1 PRO 79 HD2 -0.10 0.11 0.14 -0.04 3.68 3.79 1okyA1 PRO 79 HD3 -0.25 0.20 0.11 -0.04 3.65 3.67 1okyA1 GLU 80 H -0.02 0.09 -0.25 -0.55 8.60 7.86 1okyA1 GLU 80 HA 0.06 0.14 0.40 -0.75 4.29 4.14 1okyA1 GLU 80 HB2 -0.02 0.05 0.10 -0.04 2.09 2.18 1okyA1 GLU 80 HB3 -0.01 -0.04 0.08 -0.04 1.99 1.97 1okyA1 GLU 80 HG2 -0.11 -0.02 -0.19 -0.04 2.34 1.98 1okyA1 GLU 80 HG3 -0.07 0.03 -0.17 -0.04 2.34 2.09 1okyA1 ASP 81 H -0.16 0.53 -0.35 -0.55 8.40 7.88 1okyA1 ASP 81 HA -0.26 0.06 0.48 -0.75 4.63 4.16 1okyA1 ASP 81 HB2 -0.75 0.11 0.06 -0.04 2.71 2.09 1okyA1 ASP 81 HB3 -0.66 -0.09 0.13 -0.04 2.70 2.04 1okyA1 PHE 82 H 0.05 0.53 -0.36 -0.55 8.34 8.01 1okyA1 PHE 82 HA -0.12 0.16 1.07 -0.75 4.62 4.97 1okyA1 PHE 82 HB2 -0.53 0.07 -0.09 -0.04 3.15 2.56 1okyA1 PHE 82 HB3 -0.53 -0.08 -0.21 -0.04 3.06 2.20 1okyA1 PHE 82 HD2 -0.06 0.02 -0.36 -0.04 7.28 6.85 1okyA1 PHE 82 HE2 -0.11 -0.01 -0.24 -0.04 7.38 6.98 1okyA1 PHE 82 HZ -0.78 0.02 -0.19 -0.04 7.32 6.33 1okyA1 LYS 83 H 0.02 0.54 0.19 -0.55 8.42 8.62 1okyA1 LYS 83 HA 0.09 0.15 0.86 -0.75 4.32 4.67 1okyA1 LYS 83 HB2 0.02 0.01 0.03 -0.04 1.87 1.90 1okyA1 LYS 83 HB3 0.02 -0.03 0.23 -0.04 1.79 1.97 1okyA1 LYS 83 HG2 0.05 0.01 -0.12 -0.04 1.46 1.36 1okyA1 LYS 83 HG3 0.06 0.02 0.04 -0.04 1.46 1.55 1okyA1 LYS 83 HD2 0.03 -0.01 -0.01 -0.04 1.69 1.66 1okyA1 LYS 83 HD3 0.02 -0.00 0.00 -0.04 1.68 1.66 1okyA1 LYS 83 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.94 1okyA1 LYS 83 HE3 0.01 0.01 -0.01 -0.04 2.99 2.96 1okyA1 PHE 84 H 0.34 0.16 0.00 -0.55 8.34 8.29 1okyA1 PHE 84 HA 0.07 0.03 0.63 -0.75 4.62 4.59 1okyA1 PHE 84 HB2 0.07 -0.02 0.08 -0.04 3.15 3.23 1okyA1 PHE 84 HB3 0.05 0.09 -0.04 -0.04 3.06 3.13 1okyA1 PHE 84 HD2 0.09 0.05 -0.09 -0.04 7.28 7.28 1okyA1 PHE 84 HE2 0.13 0.05 -0.07 -0.04 7.38 7.45 1okyA1 PHE 84 HZ 0.13 -0.05 -0.12 -0.04 7.32 7.24 1okyA1 GLY 85 H 0.12 0.70 0.31 -0.55 8.43 9.01 1okyA1 GLY 85 HA2 0.08 0.16 0.86 -0.51 4.01 4.60 1okyA1 GLY 85 HA3 0.04 -0.06 0.41 -0.51 4.01 3.89 1okyA1 LYS 86 H 0.03 0.09 0.16 -0.55 8.42 8.14 1okyA1 LYS 86 HA 0.04 0.10 0.48 -0.75 4.32 4.18 1okyA1 LYS 86 HB2 0.03 0.06 0.10 -0.04 1.87 2.02 1okyA1 LYS 86 HB3 0.03 0.01 0.12 -0.04 1.79 1.90 1okyA1 LYS 86 HG2 0.01 -0.06 0.08 -0.04 1.46 1.45 1okyA1 LYS 86 HG3 0.02 -0.03 -0.28 -0.04 1.46 1.14 1okyA1 LYS 86 HD2 0.04 -0.01 0.01 -0.04 1.69 1.69 1okyA1 LYS 86 HD3 0.05 0.00 -0.03 -0.04 1.68 1.67 1okyA1 LYS 86 HE2 0.05 0.08 -0.10 -0.04 2.99 2.98 1okyA1 LYS 86 HE3 0.03 -0.01 -0.00 -0.04 2.99 2.97 1okyA1 ILE 87 H 0.02 0.14 0.18 -0.55 8.25 8.05 1okyA1 ILE 87 HA 0.03 0.09 0.74 -0.75 4.18 4.28 1okyA1 ILE 87 HB 0.01 -0.00 0.15 -0.04 1.89 2.00 1okyA1 ILE 87 HG12 0.00 0.01 -0.03 -0.04 1.49 1.43 1okyA1 ILE 87 HG13 0.01 -0.01 0.03 -0.04 1.21 1.21 1okyA1 ILE 87 HG23 -0.00 0.01 -0.17 -0.04 0.93 0.72 1okyA1 ILE 87 HD13 -0.01 0.00 -0.01 -0.04 0.88 0.81 1okyA1 LEU 88 H 0.04 0.62 0.48 -0.55 8.37 8.96 1okyA1 LEU 88 HA 0.06 0.11 0.64 -0.75 4.35 4.41 1okyA1 LEU 88 HB2 0.08 0.00 0.01 -0.04 1.64 1.69 1okyA1 LEU 88 HB3 0.11 -0.00 0.01 -0.04 1.64 1.72 1okyA1 LEU 88 HG 0.03 -0.06 -0.08 -0.04 1.64 1.49 1okyA1 LEU 88 HD13 0.10 -0.01 -0.15 -0.04 0.93 0.83 1okyA1 LEU 88 HD23 0.10 0.02 -0.09 -0.04 0.89 0.87 1okyA1 GLY 89 H 0.02 0.35 0.24 -0.55 8.43 8.50 1okyA1 GLY 89 HA2 0.01 0.10 0.42 -0.51 4.01 4.02 1okyA1 GLY 89 HA3 0.02 0.08 0.35 -0.51 4.01 3.96 1okyA1 GLU 90 H -0.04 0.24 0.21 -0.55 8.60 8.46 1okyA1 GLU 90 HA -0.12 0.18 1.13 -0.75 4.29 4.73 1okyA1 GLU 90 HB2 -0.06 -0.03 0.05 -0.04 2.09 2.01 1okyA1 GLU 90 HB3 -0.11 0.11 0.06 -0.04 1.99 2.00 1okyA1 GLU 90 HG2 -0.09 0.06 0.10 -0.04 2.34 2.37 1okyA1 GLU 90 HG3 -0.05 -0.06 -0.30 -0.04 2.34 1.89 1okyA1 GLY 91 H -0.31 0.76 0.40 -0.55 8.43 8.73 1okyA1 GLY 91 HA2 -0.41 0.18 0.71 -0.51 4.01 3.97 1okyA1 GLY 91 HA3 -1.40 -0.06 0.34 -0.51 4.01 2.39 1okyA1 SER 92 H -0.29 0.17 0.17 -0.55 8.46 7.96 1okyA1 SER 92 HA -0.05 0.12 0.48 -0.75 4.49 4.30 1okyA1 SER 92 HB2 0.13 0.06 0.05 -0.04 3.95 4.15 1okyA1 SER 92 HB3 0.06 0.02 0.12 -0.04 3.93 4.09 1okyA1 PHE 93 H -0.47 -0.07 -0.11 -0.55 8.34 7.14 1okyA1 PHE 93 HA 0.10 0.14 0.47 -0.75 4.62 4.58 1okyA1 PHE 93 HB2 0.02 0.02 -0.09 -0.04 3.15 3.05 1okyA1 PHE 93 HB3 -0.00 0.06 0.02 -0.04 3.06 3.10 1okyA1 PHE 93 HD2 0.01 0.03 -0.04 -0.04 7.28 7.24 1okyA1 PHE 93 HE2 0.03 0.03 -0.02 -0.04 7.38 7.37 1okyA1 PHE 93 HZ 0.02 0.07 -0.02 -0.04 7.32 7.35 1okyA1 SER 94 H -0.48 0.03 -0.13 -0.55 8.46 7.33 1okyA1 SER 94 HA -0.07 0.12 0.64 -0.75 4.49 4.43 1okyA1 SER 94 HB2 -0.04 0.31 0.13 -0.04 3.95 4.31 1okyA1 SER 94 HB3 0.06 0.02 -0.29 -0.04 3.93 3.68 1okyA1 THR 95 H -0.09 0.62 0.39 -0.55 8.28 8.65 1okyA1 THR 95 HA -0.09 0.19 1.11 -0.75 4.39 4.86 1okyA1 THR 95 HB -0.09 -0.04 0.11 -0.04 4.32 4.27 1okyA1 THR 95 HG23 -0.04 0.01 -0.08 -0.04 1.22 1.07 1okyA1 VAL 96 H -0.01 0.74 0.34 -0.55 8.24 8.76 1okyA1 VAL 96 HA 0.04 0.29 0.97 -0.75 4.13 4.68 1okyA1 VAL 96 HB 0.05 -0.05 0.13 -0.04 2.12 2.20 1okyA1 VAL 96 HG13 0.09 0.00 -0.29 -0.04 0.97 0.73 1okyA1 VAL 96 HG23 0.07 -0.01 -0.20 -0.04 0.95 0.77 1okyA1 VAL 97 H 0.08 0.60 0.27 -0.55 8.24 8.64 1okyA1 VAL 97 HA 0.05 0.09 1.20 -0.75 4.13 4.72 1okyA1 VAL 97 HB 0.07 -0.04 -0.12 -0.04 2.12 1.99 1okyA1 VAL 97 HG13 0.20 -0.01 -0.00 -0.04 0.97 1.12 1okyA1 VAL 97 HG23 0.19 0.07 -0.31 -0.04 0.95 0.86 1okyA1 LEU 98 H 0.01 0.68 0.25 -0.55 8.37 8.76 1okyA1 LEU 98 HA -0.15 0.14 0.71 -0.75 4.35 4.29 1okyA1 LEU 98 HB2 -0.22 -0.00 0.07 -0.04 1.64 1.46 1okyA1 LEU 98 HB3 -0.09 -0.09 0.17 -0.04 1.64 1.60 1okyA1 LEU 98 HG -0.20 0.01 -0.19 -0.04 1.64 1.21 1okyA1 LEU 98 HD13 -1.03 0.03 -0.08 -0.04 0.93 -0.19 1okyA1 LEU 98 HD23 -0.18 -0.01 -0.03 -0.04 0.89 0.62 1okyA1 ALA 99 H -0.07 0.80 0.47 -0.55 8.40 9.05 1okyA1 ALA 99 HA -0.10 0.22 0.94 -0.75 4.34 4.64 1okyA1 ALA 99 HB3 -0.39 -0.02 -0.13 -0.04 1.41 0.82 1okyA1 ARG 100 H -0.01 0.48 0.17 -0.55 8.46 8.55 1okyA1 ARG 100 HA 0.10 0.35 0.99 -0.75 4.34 5.02 1okyA1 ARG 100 HB2 0.01 -0.02 -0.10 -0.04 1.90 1.74 1okyA1 ARG 100 HB3 0.02 -0.01 0.13 -0.04 1.80 1.89 1okyA1 ARG 100 HG2 0.02 -0.02 -0.35 -0.04 1.67 1.28 1okyA1 ARG 100 HG3 0.02 0.15 -0.31 -0.04 1.67 1.49 1okyA1 ARG 100 HD2 0.01 -0.05 -0.06 -0.04 3.22 3.08 1okyA1 ARG 100 HD3 0.01 0.02 -0.05 -0.04 3.22 3.16 1okyA1 GLU 101 H 0.24 0.67 0.17 -0.55 8.60 9.13 1okyA1 GLU 101 HA -0.30 0.17 0.66 -0.75 4.29 4.07 1okyA1 GLU 101 HB2 0.19 0.03 0.02 -0.04 2.09 2.29 1okyA1 GLU 101 HB3 0.15 -0.06 0.16 -0.04 1.99 2.19 1okyA1 GLU 101 HG2 -0.17 -0.29 -0.20 -0.04 2.34 1.64 1okyA1 GLU 101 HG3 -0.58 0.13 0.02 -0.04 2.34 1.88 1okyA1 LEU 102 H -0.22 0.68 0.38 -0.55 8.37 8.67 1okyA1 LEU 102 HA -0.05 0.07 0.34 -0.75 4.35 3.95 1okyA1 LEU 102 HB2 -0.14 0.00 0.17 -0.04 1.64 1.63 1okyA1 LEU 102 HB3 -0.07 -0.01 -0.02 -0.04 1.64 1.49 1okyA1 LEU 102 HG -0.05 -0.00 -0.03 -0.04 1.64 1.51 1okyA1 LEU 102 HD13 -0.02 -0.01 -0.05 -0.04 0.93 0.80 1okyA1 LEU 102 HD23 -0.09 0.02 -0.31 -0.04 0.89 0.47 1okyA1 ALA 103 H -0.16 0.13 -0.02 -0.55 8.40 7.81 1okyA1 ALA 103 HA -0.06 0.12 0.39 -0.75 4.34 4.04 1okyA1 ALA 103 HB3 -0.10 0.00 0.07 -0.04 1.41 1.34 1okyA1 THR 104 H -0.05 0.05 -0.38 -0.55 8.28 7.35 1okyA1 THR 104 HA -0.01 0.31 1.08 -0.75 4.39 5.02 1okyA1 THR 104 HB 0.02 0.04 0.06 -0.04 4.32 4.41 1okyA1 THR 104 HG23 0.00 0.00 -0.15 -0.04 1.22 1.03 1okyA1 SER 105 H -0.02 0.52 0.08 -0.55 8.46 8.50 1okyA1 SER 105 HA -0.00 0.05 0.26 -0.75 4.49 4.04 1okyA1 SER 105 HB2 -0.01 -0.01 -0.26 -0.04 3.95 3.64 1okyA1 SER 105 HB3 -0.00 0.24 0.27 -0.04 3.93 4.39 1okyA1 ARG 106 H 0.02 -0.07 -0.39 -0.55 8.46 7.47 1okyA1 ARG 106 HA -0.07 0.12 0.50 -0.75 4.34 4.13 1okyA1 ARG 106 HB2 0.09 -0.11 0.02 -0.04 1.90 1.86 1okyA1 ARG 106 HB3 -0.41 0.05 -0.10 -0.04 1.80 1.30 1okyA1 ARG 106 HG2 -0.10 0.03 0.00 -0.04 1.67 1.57 1okyA1 ARG 106 HG3 -0.01 0.10 -0.09 -0.04 1.67 1.63 1okyA1 ARG 106 HD2 0.09 -0.05 -0.04 -0.04 3.22 3.18 1okyA1 ARG 106 HD3 0.03 -0.00 -0.05 -0.04 3.22 3.16 1okyA1 GLU 107 H -0.15 0.16 0.22 -0.55 8.60 8.28 1okyA1 GLU 107 HA -0.02 0.31 1.10 -0.75 4.29 4.92 1okyA1 GLU 107 HB2 0.06 -0.06 0.16 -0.04 2.09 2.21 1okyA1 GLU 107 HB3 -0.10 0.00 0.01 -0.04 1.99 1.86 1okyA1 GLU 107 HG2 -0.01 0.04 -0.09 -0.04 2.34 2.25 1okyA1 GLU 107 HG3 0.01 0.03 0.06 -0.04 2.34 2.40 1okyA1 TYR 108 H 0.10 0.74 0.39 -0.55 8.29 8.97 1okyA1 TYR 108 HA 0.06 0.19 0.92 -0.75 4.56 4.97 1okyA1 TYR 108 HB2 0.06 -0.07 -0.08 -0.04 3.06 2.94 1okyA1 TYR 108 HB3 0.01 0.03 -0.11 -0.04 2.98 2.88 1okyA1 TYR 108 HD2 0.10 0.05 -0.27 -0.04 7.15 7.00 1okyA1 TYR 108 HE2 -0.49 -0.01 -0.15 -0.04 6.85 6.16 1okyA1 ALA 109 H 0.21 0.75 0.10 -0.55 8.40 8.91 1okyA1 ALA 109 HA 0.03 0.13 0.71 -0.75 4.34 4.45 1okyA1 ALA 109 HB3 0.19 -0.01 -0.03 -0.04 1.41 1.52 1okyA1 ILE 110 H 0.08 0.69 0.23 -0.55 8.25 8.70 1okyA1 ILE 110 HA 0.06 0.37 1.13 -0.75 4.18 4.99 1okyA1 ILE 110 HB 0.20 0.01 0.08 -0.04 1.89 2.14 1okyA1 ILE 110 HG12 -0.02 -0.00 -0.23 -0.04 1.49 1.20 1okyA1 ILE 110 HG13 -0.02 0.01 -0.30 -0.04 1.21 0.86 1okyA1 ILE 110 HG23 0.20 -0.02 -0.33 -0.04 0.93 0.74 1okyA1 ILE 110 HD13 -0.53 -0.01 -0.21 -0.04 0.88 0.08 1okyA1 LYS 111 H 0.08 0.56 0.36 -0.55 8.42 8.86 1okyA1 LYS 111 HA 0.02 0.15 0.76 -0.75 4.32 4.50 1okyA1 LYS 111 HB2 0.14 0.02 0.04 -0.04 1.87 2.03 1okyA1 LYS 111 HB3 0.14 -0.04 0.15 -0.04 1.79 2.00 1okyA1 LYS 111 HG2 0.02 -0.01 -0.30 -0.04 1.46 1.12 1okyA1 LYS 111 HG3 0.07 0.00 -0.16 -0.04 1.46 1.33 1okyA1 LYS 111 HD2 0.21 -0.00 -0.12 -0.04 1.69 1.74 1okyA1 LYS 111 HD3 0.29 0.02 -0.11 -0.04 1.68 1.84 1okyA1 LYS 111 HE2 0.26 0.02 -0.18 -0.04 2.99 3.04 1okyA1 LYS 111 HE3 0.33 -0.03 -0.21 -0.04 2.99 3.04 1okyA1 ILE 112 H -0.09 0.85 0.48 -0.55 8.25 8.93 1okyA1 ILE 112 HA -0.46 0.39 1.15 -0.75 4.18 4.51 1okyA1 ILE 112 HB -0.20 -0.06 0.17 -0.04 1.89 1.77 1okyA1 ILE 112 HG12 -0.20 -0.01 -0.19 -0.04 1.49 1.05 1okyA1 ILE 112 HG13 -0.06 0.17 -0.10 -0.04 1.21 1.18 1okyA1 ILE 112 HG23 -0.59 -0.01 -0.09 -0.04 0.93 0.20 1okyA1 ILE 112 HD13 -0.12 -0.02 -0.07 -0.04 0.88 0.63 1okyA1 LEU 113 H -0.40 0.53 0.35 -0.55 8.37 8.30 1okyA1 LEU 113 HA -0.10 0.22 1.07 -0.75 4.35 4.78 1okyA1 LEU 113 HB2 -0.19 -0.07 0.04 -0.04 1.64 1.38 1okyA1 LEU 113 HB3 -0.04 0.07 -0.02 -0.04 1.64 1.61 1okyA1 LEU 113 HG -0.01 0.03 -0.33 -0.04 1.64 1.29 1okyA1 LEU 113 HD13 -0.40 -0.02 -0.31 -0.04 0.93 0.16 1okyA1 LEU 113 HD23 0.08 0.01 -0.13 -0.04 0.89 0.80 1okyA1 GLU 114 H -0.04 0.28 0.21 -0.55 8.60 8.50 1okyA1 GLU 114 HA -0.07 0.24 0.83 -0.75 4.29 4.54 1okyA1 GLU 114 HB2 -0.07 0.08 0.13 -0.04 2.09 2.19 1okyA1 GLU 114 HB3 0.01 0.02 0.27 -0.04 1.99 2.25 1okyA1 GLU 114 HG2 0.02 -0.37 -0.06 -0.04 2.34 1.89 1okyA1 GLU 114 HG3 -0.02 0.12 0.10 -0.04 2.34 2.51 1okyA1 LYS 115 H -0.03 0.64 0.38 -0.55 8.42 8.85 1okyA1 LYS 115 HA 0.01 0.02 0.33 -0.75 4.32 3.92 1okyA1 LYS 115 HB2 0.01 0.10 0.11 -0.04 1.87 2.05 1okyA1 LYS 115 HB3 0.02 0.01 -0.00 -0.04 1.79 1.77 1okyA1 LYS 115 HG2 0.01 -0.03 -0.03 -0.04 1.46 1.36 1okyA1 LYS 115 HG3 -0.02 -0.02 -0.11 -0.04 1.46 1.27 1okyA1 LYS 115 HD2 0.03 -0.00 -0.06 -0.04 1.69 1.62 1okyA1 LYS 115 HD3 0.03 -0.01 -0.11 -0.04 1.68 1.56 1okyA1 LYS 115 HE2 0.03 -0.09 -0.41 -0.04 2.99 2.48 1okyA1 LYS 115 HE3 0.03 0.08 -0.24 -0.04 2.99 2.82 1okyA1 ARG 116 H 0.02 0.14 -0.17 -0.55 8.46 7.90 1okyA1 ARG 116 HA 0.02 0.10 0.43 -0.75 4.34 4.14 1okyA1 ARG 116 HB2 0.02 0.02 0.14 -0.04 1.90 2.04 1okyA1 ARG 116 HB3 0.04 -0.02 0.08 -0.04 1.80 1.86 1okyA1 ARG 116 HG2 0.03 -0.00 0.04 -0.04 1.67 1.70 1okyA1 ARG 116 HG3 0.02 0.03 0.04 -0.04 1.67 1.71 1okyA1 ARG 116 HD2 0.04 0.01 -0.10 -0.04 3.22 3.13 1okyA1 ARG 116 HD3 0.02 0.03 -0.02 -0.04 3.22 3.21 1okyA1 HIS 117 H 0.12 0.09 -0.09 -0.55 8.41 7.98 1okyA1 HIS 117 HA -0.00 0.06 0.40 -0.75 4.63 4.34 1okyA1 HIS 117 HB2 -0.02 -0.06 0.16 -0.04 3.26 3.30 1okyA1 HIS 117 HB3 -0.01 0.10 0.19 -0.04 3.20 3.43 1okyA1 HIS 117 HD2 0.01 0.07 0.03 -0.04 6.97 7.03 1okyA1 HIS 117 HE1 -0.00 -0.01 0.02 -0.04 7.75 7.71 1okyA1 ILE 118 H 0.06 0.49 -0.16 -0.55 8.25 8.09 1okyA1 ILE 118 HA -0.05 0.06 0.35 -0.75 4.18 3.80 1okyA1 ILE 118 HB 0.02 0.10 0.06 -0.04 1.89 2.04 1okyA1 ILE 118 HG12 0.06 0.00 -0.03 -0.04 1.49 1.48 1okyA1 ILE 118 HG13 0.06 0.12 -0.02 -0.04 1.21 1.33 1okyA1 ILE 118 HG23 0.04 -0.02 -0.31 -0.04 0.93 0.59 1okyA1 ILE 118 HD13 0.02 -0.02 -0.17 -0.04 0.88 0.67 1okyA1 ILE 119 H 0.01 0.58 -0.09 -0.55 8.25 8.20 1okyA1 ILE 119 HA 0.01 -0.06 0.48 -0.75 4.18 3.85 1okyA1 ILE 119 HB 0.01 0.11 0.23 -0.04 1.89 2.20 1okyA1 ILE 119 HG12 0.02 -0.06 0.06 -0.04 1.49 1.47 1okyA1 ILE 119 HG13 0.02 0.04 0.12 -0.04 1.21 1.34 1okyA1 ILE 119 HG23 0.01 -0.00 -0.10 -0.04 0.93 0.79 1okyA1 ILE 119 HD13 0.02 -0.02 -0.02 -0.04 0.88 0.82 1okyA1 LYS 120 H -0.02 0.59 -0.05 -0.55 8.42 8.39 1okyA1 LYS 120 HA -0.01 0.02 0.43 -0.75 4.32 4.01 1okyA1 GLU 121 H -0.12 0.41 -0.28 -0.55 8.60 8.06 1okyA1 GLU 121 HA -0.07 0.12 0.63 -0.75 4.29 4.21 1okyA1 GLU 121 HB2 -0.19 -0.00 0.07 -0.04 2.09 1.92 1okyA1 GLU 121 HB3 -0.13 -0.05 0.12 -0.04 1.99 1.89 1okyA1 GLU 121 HG2 -0.43 0.08 0.06 -0.04 2.34 2.00 1okyA1 GLU 121 HG3 -0.65 -0.06 -0.01 -0.04 2.34 1.57 1okyA1 ASN 122 H -0.02 0.36 -0.53 -0.55 8.53 7.80 1okyA1 ASN 122 HA 0.03 -0.01 0.38 -0.75 4.76 4.39 1okyA1 ASN 122 HB2 0.03 0.21 0.06 -0.04 2.88 3.14 1okyA1 ASN 122 HB3 0.05 -0.08 0.24 -0.04 2.79 2.96 1okyA1 ASN 122 HD21 0.01 -0.02 0.03 -0.04 7.03 7.01 1okyA1 ASN 122 HD22 0.02 -0.06 0.06 -0.04 7.74 7.72 1okyA1 LYS 123 H 0.03 0.59 0.04 -0.55 8.42 8.53 1okyA1 LYS 123 HA 0.33 0.28 0.95 -0.75 4.32 5.13 1okyA1 LYS 123 HB2 0.02 -0.02 0.03 -0.04 1.87 1.87 1okyA1 LYS 123 HB3 0.06 -0.12 0.14 -0.04 1.79 1.82 1okyA1 LYS 123 HG2 -0.06 0.10 -0.34 -0.04 1.46 1.11 1okyA1 LYS 123 HG3 -0.07 -0.07 -0.06 -0.04 1.46 1.21 1okyA1 LYS 123 HD2 -0.49 -0.10 0.00 -0.04 1.69 1.07 1okyA1 LYS 123 HD3 -0.13 0.19 -0.13 -0.04 1.68 1.57 1okyA1 LYS 123 HE2 -0.13 0.22 -0.03 -0.04 2.99 3.02 1okyA1 LYS 123 HE3 -0.18 -0.12 -0.04 -0.04 2.99 2.62 1okyA1 VAL 124 H 0.06 0.17 -0.12 -0.55 8.24 7.80 1okyA1 VAL 124 HA 0.05 -0.01 0.31 -0.75 4.13 3.73 1okyA1 VAL 124 HB 0.02 0.08 0.07 -0.04 2.12 2.26 1okyA1 VAL 124 HG13 0.02 0.01 -0.12 -0.04 0.97 0.83 1okyA1 VAL 124 HG23 0.03 0.00 0.00 -0.04 0.95 0.94 1okyA1 PRO 125 HA -0.08 0.05 0.34 -0.51 4.44 4.24 1okyA1 PRO 125 HB2 -0.40 0.09 -0.02 -0.04 2.28 1.91 1okyA1 PRO 125 HB3 -0.19 0.06 0.05 -0.04 2.02 1.90 1okyA1 PRO 125 HG2 -0.06 0.12 0.01 -0.04 2.03 2.06 1okyA1 PRO 125 HG3 -0.05 0.02 0.02 -0.04 2.03 1.97 1okyA1 PRO 125 HD2 0.07 0.20 -0.23 -0.04 3.68 3.68 1okyA1 PRO 125 HD3 0.02 0.01 0.00 -0.04 3.65 3.64 1okyA1 TYR 126 H 0.08 0.16 -0.39 -0.55 8.29 7.59 1okyA1 TYR 126 HA -0.07 0.14 0.49 -0.75 4.56 4.37 1okyA1 TYR 126 HB2 -0.06 0.04 0.20 -0.04 3.06 3.19 1okyA1 TYR 126 HB3 -0.13 0.03 0.07 -0.04 2.98 2.91 1okyA1 TYR 126 HD2 -0.10 0.07 0.13 -0.04 7.15 7.20 1okyA1 TYR 126 HE2 -0.05 0.08 0.05 -0.04 6.85 6.90 1okyA1 VAL 127 H 0.12 0.61 0.06 -0.55 8.24 8.48 1okyA1 VAL 127 HA 0.11 -0.03 0.37 -0.75 4.13 3.83 1okyA1 VAL 127 HB 0.09 0.07 0.08 -0.04 2.12 2.32 1okyA1 VAL 127 HG13 0.21 -0.02 -0.14 -0.04 0.97 0.98 1okyA1 VAL 127 HG23 0.09 0.02 -0.02 -0.04 0.95 1.00 1okyA1 THR 128 H 0.04 0.68 -0.15 -0.55 8.28 8.29 1okyA1 THR 128 HA 0.02 -0.02 0.36 -0.75 4.39 4.00 1okyA1 THR 128 HB -0.03 0.12 0.07 -0.04 4.32 4.44 1okyA1 THR 128 HG23 -0.02 -0.01 -0.15 -0.04 1.22 1.00 1okyA1 ARG 129 H -0.05 0.54 -0.19 -0.55 8.46 8.22 1okyA1 ARG 129 HA -0.07 -0.01 0.42 -0.75 4.34 3.92 1okyA1 ARG 129 HB2 -0.12 0.10 0.17 -0.04 1.90 2.02 1okyA1 ARG 129 HB3 -0.08 0.13 0.18 -0.04 1.80 1.99 1okyA1 ARG 129 HG2 -0.07 -0.07 -0.17 -0.04 1.67 1.32 1okyA1 ARG 129 HG3 -0.08 -0.07 0.01 -0.04 1.67 1.48 1okyA1 ARG 129 HD2 -0.07 0.15 -0.11 -0.04 3.22 3.14 1okyA1 ARG 129 HD3 -0.07 -0.14 -0.11 -0.04 3.22 2.86 1okyA1 GLU 130 H -0.01 0.65 -0.13 -0.55 8.60 8.56 1okyA1 GLU 130 HA 0.00 0.11 0.28 -0.75 4.29 3.93 1okyA1 GLU 130 HB2 0.02 0.15 0.04 -0.04 2.09 2.26 1okyA1 GLU 130 HB3 0.05 0.07 0.06 -0.04 1.99 2.13 1okyA1 GLU 130 HG2 0.08 -0.02 -0.19 -0.04 2.34 2.16 1okyA1 GLU 130 HG3 0.06 -0.17 -0.68 -0.04 2.34 1.51 1okyA1 ARG 131 H -0.09 0.58 -0.14 -0.55 8.46 8.26 1okyA1 ARG 131 HA -0.38 -0.03 0.36 -0.75 4.34 3.53 1okyA1 ARG 131 HB2 -0.60 -0.06 0.05 -0.04 1.90 1.25 1okyA1 ARG 131 HB3 -0.15 0.12 0.10 -0.04 1.80 1.83 1okyA1 ARG 131 HG2 -0.20 0.05 -0.32 -0.04 1.67 1.16 1okyA1 ARG 131 HG3 -0.47 -0.05 -0.02 -0.04 1.67 1.09 1okyA1 ARG 131 HD2 -0.15 -0.05 -0.06 -0.04 3.22 2.92 1okyA1 ARG 131 HD3 -0.05 0.01 -0.06 -0.04 3.22 3.08 1okyA1 ASP 132 H -0.11 0.51 -0.27 -0.55 8.40 7.99 1okyA1 ASP 132 HA -0.12 0.02 0.45 -0.75 4.63 4.22 1okyA1 ASP 132 HB2 -0.09 0.09 0.15 -0.04 2.71 2.81 1okyA1 ASP 132 HB3 -0.09 -0.03 -0.01 -0.04 2.70 2.53 1okyA1 VAL 133 H -0.14 0.67 -0.05 -0.55 8.24 8.16 1okyA1 VAL 133 HA -0.21 0.06 0.38 -0.75 4.13 3.61 1okyA1 VAL 133 HB -0.22 0.06 0.13 -0.04 2.12 2.06 1okyA1 VAL 133 HG13 -0.65 -0.02 -0.23 -0.04 0.97 0.03 1okyA1 VAL 133 HG23 -0.10 0.02 -0.05 -0.04 0.95 0.78 1okyA1 MET 134 H -0.24 0.48 -0.15 -0.55 8.47 8.01 1okyA1 MET 134 HA -0.36 0.02 0.36 -0.75 4.52 3.78 1okyA1 MET 134 HB2 -0.18 0.10 0.10 -0.04 2.15 2.13 1okyA1 MET 134 HB3 -0.12 -0.05 -0.03 -0.04 2.03 1.80 1okyA1 MET 134 HG2 -0.04 0.01 -0.00 -0.04 2.63 2.56 1okyA1 MET 134 HG3 -0.03 0.09 0.04 -0.04 2.56 2.62 1okyA1 MET 134 HE3 -0.02 0.02 -0.18 -0.04 2.10 1.88 1okyA1 SER 135 H -0.17 0.40 -0.29 -0.55 8.46 7.85 1okyA1 SER 135 HA -0.12 0.02 0.47 -0.75 4.49 4.11 1okyA1 SER 135 HB2 -0.11 0.11 0.09 -0.04 3.95 4.00 1okyA1 SER 135 HB3 -0.08 -0.07 0.05 -0.04 3.93 3.78 1okyA1 ARG 136 H -0.16 0.37 -0.35 -0.55 8.46 7.76 1okyA1 ARG 136 HA -0.09 0.04 0.51 -0.75 4.34 4.05 1okyA1 ARG 136 HB2 -0.17 0.11 0.09 -0.04 1.90 1.89 1okyA1 ARG 136 HB3 -0.12 -0.08 0.12 -0.04 1.80 1.68 1okyA1 ARG 136 HG2 -0.09 -0.09 -0.00 -0.04 1.67 1.44 1okyA1 ARG 136 HG3 -0.12 0.34 0.10 -0.04 1.67 1.95 1okyA1 ARG 136 HD2 -0.09 -0.09 -0.04 -0.04 3.22 2.96 1okyA1 ARG 136 HD3 -0.12 -0.02 -0.07 -0.04 3.22 2.96 1okyA1 LEU 137 H -0.16 0.34 -0.41 -0.55 8.37 7.60 1okyA1 LEU 137 HA 0.03 0.08 0.81 -0.75 4.35 4.52 1okyA1 LEU 137 HB2 -0.18 0.10 0.09 -0.04 1.64 1.60 1okyA1 LEU 137 HB3 -0.16 -0.13 -0.04 -0.04 1.64 1.27 1okyA1 LEU 137 HG -0.43 0.35 -0.07 -0.04 1.64 1.44 1okyA1 LEU 137 HD13 -0.95 -0.04 -0.13 -0.04 0.93 -0.23 1okyA1 LEU 137 HD23 -0.29 0.00 -0.19 -0.04 0.89 0.37 1okyA1 ASP 138 H 0.17 0.15 -0.03 -0.55 8.40 8.14 1okyA1 ASP 138 HA -0.04 0.13 0.66 -0.75 4.63 4.63 1okyA1 ASP 138 HB2 -0.01 0.13 -0.21 -0.04 2.71 2.58 1okyA1 ASP 138 HB3 0.03 -0.02 0.12 -0.04 2.70 2.80 1okyA1 HIS 139 H 0.02 0.34 0.02 -0.55 8.41 8.25 1okyA1 HIS 139 HA -0.32 0.21 0.78 -0.75 4.63 4.54 1okyA1 HIS 139 HB2 -1.29 0.06 -0.21 -0.04 3.26 1.79 1okyA1 HIS 139 HB3 -0.08 -0.04 -0.03 -0.04 3.20 3.00 1okyA1 HIS 139 HD2 -0.74 0.05 0.03 -0.04 6.97 6.26 1okyA1 HIS 139 HE1 -1.00 0.02 -0.06 -0.04 7.75 6.66 1okyA1 PRO 140 HA -0.25 0.12 0.44 -0.51 4.44 4.24 1okyA1 PRO 140 HB2 -1.30 0.05 0.02 -0.04 2.28 1.01 1okyA1 PRO 140 HB3 -0.85 0.03 0.10 -0.04 2.02 1.26 1okyA1 PRO 140 HG2 -1.30 0.01 0.04 -0.04 2.03 0.74 1okyA1 PRO 140 HG3 -0.88 0.04 0.06 -0.04 2.03 1.21 1okyA1 PRO 140 HD2 -1.95 0.11 0.24 -0.04 3.68 2.03 1okyA1 PRO 140 HD3 -0.66 0.17 0.16 -0.04 3.65 3.28 1okyA1 PHE 141 H 0.57 0.05 -0.36 -0.55 8.34 8.04 1okyA1 PHE 141 HA -0.06 0.50 0.84 -0.75 4.62 5.14 1okyA1 PHE 141 HB2 -0.30 -0.02 0.00 -0.04 3.15 2.79 1okyA1 PHE 141 HB3 -0.31 -0.06 0.07 -0.04 3.06 2.71 1okyA1 PHE 141 HD2 -0.00 0.17 -0.16 -0.04 7.28 7.26 1okyA1 PHE 141 HE2 0.09 0.02 -0.05 -0.04 7.38 7.40 1okyA1 PHE 141 HZ -0.01 -0.05 -0.16 -0.04 7.32 7.06 1okyA1 PHE 142 H 0.22 0.46 -0.32 -0.55 8.34 8.14 1okyA1 PHE 142 HA 0.19 0.10 1.01 -0.75 4.62 5.17 1okyA1 PHE 142 HB2 0.09 -0.03 -0.02 -0.04 3.15 3.14 1okyA1 PHE 142 HB3 0.18 0.14 -0.07 -0.04 3.06 3.27 1okyA1 PHE 142 HD2 0.23 0.01 -0.12 -0.04 7.28 7.36 1okyA1 PHE 142 HE2 0.15 -0.02 -0.07 -0.04 7.38 7.41 1okyA1 PHE 142 HZ 0.12 0.04 -0.13 -0.04 7.32 7.31 1okyA1 VAL 143 H 0.30 0.48 0.04 -0.55 8.24 8.51 1okyA1 VAL 143 HA 0.17 -0.03 0.35 -0.75 4.13 3.86 1okyA1 VAL 143 HB 0.25 -0.04 0.07 -0.04 2.12 2.36 1okyA1 VAL 143 HG13 0.18 0.01 -0.09 -0.04 0.97 1.03 1okyA1 VAL 143 HG23 0.16 -0.00 -0.23 -0.04 0.95 0.84 1okyA1 LYS 144 H 0.12 -0.01 0.24 -0.55 8.42 8.23 1okyA1 LYS 144 HA -0.03 0.27 0.73 -0.75 4.32 4.53 1okyA1 LYS 144 HB2 -0.09 0.10 0.07 -0.04 1.87 1.91 1okyA1 LYS 144 HB3 -0.18 -0.15 0.11 -0.04 1.79 1.53 1okyA1 LYS 144 HG2 -0.74 -0.02 -0.42 -0.04 1.46 0.24 1okyA1 LYS 144 HG3 -0.27 0.15 0.04 -0.04 1.46 1.34 1okyA1 LYS 144 HD2 -0.21 0.00 -0.03 -0.04 1.69 1.41 1okyA1 LYS 144 HD3 -0.75 -0.10 -0.07 -0.04 1.68 0.72 1okyA1 LYS 144 HE2 -0.55 0.03 -0.08 -0.04 2.99 2.34 1okyA1 LYS 144 HE3 -0.21 0.08 -0.01 -0.04 2.99 2.81 1okyA1 LEU 145 H -0.13 0.37 0.14 -0.55 8.37 8.21 1okyA1 LEU 145 HA -0.03 0.13 0.85 -0.75 4.35 4.54 1okyA1 LEU 145 HB2 -0.10 0.00 -0.05 -0.04 1.64 1.46 1okyA1 LEU 145 HB3 -0.12 0.00 0.04 -0.04 1.64 1.52 1okyA1 LEU 145 HG -0.09 0.00 -0.34 -0.04 1.64 1.17 1okyA1 LEU 145 HD13 -0.10 0.04 -0.04 -0.04 0.93 0.78 1okyA1 LEU 145 HD23 -0.24 0.00 -0.08 -0.04 0.89 0.54 1okyA1 TYR 146 H 0.05 0.73 0.32 -0.55 8.29 8.84 1okyA1 TYR 146 HA 0.03 0.21 0.79 -0.75 4.56 4.84 1okyA1 TYR 146 HB2 -0.34 -0.02 0.00 -0.04 3.06 2.66 1okyA1 TYR 146 HB3 0.18 -0.03 -0.02 -0.04 2.98 3.07 1okyA1 TYR 146 HD2 0.16 0.06 -0.12 -0.04 7.15 7.21 1okyA1 TYR 146 HE2 0.15 -0.06 -0.03 -0.04 6.85 6.87 1okyA1 PHE 147 H -0.35 0.24 0.22 -0.55 8.34 7.89 1okyA1 PHE 147 HA 0.11 0.16 0.47 -0.75 4.62 4.61 1okyA1 PHE 147 HB2 0.19 0.00 0.08 -0.04 3.15 3.37 1okyA1 PHE 147 HB3 0.13 0.23 -0.07 -0.04 3.06 3.30 1okyA1 PHE 147 HD2 0.15 0.09 -0.44 -0.04 7.28 7.04 1okyA1 PHE 147 HE2 -0.60 0.00 -0.22 -0.04 7.38 6.53 1okyA1 PHE 147 HZ -0.44 -0.01 -0.18 -0.04 7.32 6.65 1okyA1 THR 148 H 0.37 0.32 0.24 -0.55 8.28 8.66 1okyA1 THR 148 HA 0.34 0.29 0.99 -0.75 4.39 5.26 1okyA1 THR 148 HB 0.39 0.02 0.15 -0.04 4.32 4.83 1okyA1 THR 148 HG23 0.09 -0.01 -0.15 -0.04 1.22 1.10 1okyA1 PHE 149 H 0.01 0.54 0.41 -0.55 8.34 8.76 1okyA1 PHE 149 HA 0.15 0.09 0.49 -0.75 4.62 4.59 1okyA1 PHE 149 HB2 0.06 0.06 0.22 -0.04 3.15 3.45 1okyA1 PHE 149 HB3 0.11 0.10 0.00 -0.04 3.06 3.22 1okyA1 PHE 149 HD2 0.05 0.02 -0.39 -0.04 7.28 6.92 1okyA1 PHE 149 HE2 -0.55 -0.03 -0.27 -0.04 7.38 6.50 1okyA1 PHE 149 HZ -0.20 -0.00 -0.32 -0.04 7.32 6.76 1okyA1 GLN 150 H 0.34 0.32 0.28 -0.55 8.47 8.86 1okyA1 GLN 150 HA 0.39 0.14 0.82 -0.75 4.36 4.95 1okyA1 GLN 150 HB2 0.13 0.17 0.16 -0.04 2.15 2.56 1okyA1 GLN 150 HB3 0.12 -0.06 0.01 -0.04 2.02 2.05 1okyA1 GLN 150 HG2 0.15 -0.09 -0.03 -0.04 2.40 2.39 1okyA1 GLN 150 HG3 0.13 0.02 -0.13 -0.04 2.39 2.38 1okyA1 GLN 150 HE21 0.08 0.00 -0.06 -0.04 6.97 6.95 1okyA1 GLN 150 HE22 0.12 -0.02 -0.09 -0.04 7.69 7.65 1okyA1 ASP 151 H 0.27 0.40 0.28 -0.55 8.40 8.79 1okyA1 ASP 151 HA 0.13 0.23 0.82 -0.75 4.63 5.06 1okyA1 ASP 151 HB2 0.11 -0.09 0.26 -0.04 2.71 2.94 1okyA1 ASP 151 HB3 0.17 0.07 0.07 -0.04 2.70 2.97 1okyA1 ASP 152 H 0.07 0.14 0.18 -0.55 8.40 8.24 1okyA1 ASP 152 HA 0.05 0.15 0.40 -0.75 4.63 4.48 1okyA1 ASP 152 HB2 0.04 -0.05 0.15 -0.04 2.71 2.81 1okyA1 ASP 152 HB3 0.03 0.05 0.06 -0.04 2.70 2.80 1okyA1 GLU 153 H 0.06 -0.03 -0.07 -0.55 8.60 8.01 1okyA1 GLU 153 HA 0.02 0.30 1.16 -0.75 4.29 5.02 1okyA1 GLU 153 HB2 0.00 0.02 0.03 -0.04 2.09 2.11 1okyA1 GLU 153 HB3 -0.00 -0.04 0.13 -0.04 1.99 2.04 1okyA1 GLU 153 HG2 0.01 0.05 -0.02 -0.04 2.34 2.34 1okyA1 GLU 153 HG3 0.02 0.09 -0.22 -0.04 2.34 2.18 1okyA1 LYS 154 H 0.06 -0.01 0.02 -0.55 8.42 7.93 1okyA1 LYS 154 HA -0.12 0.26 1.35 -0.75 4.32 5.05 1okyA1 LYS 154 HB2 -0.21 -0.07 -0.01 -0.04 1.87 1.54 1okyA1 LYS 154 HB3 -0.54 0.13 0.02 -0.04 1.79 1.36 1okyA1 LYS 154 HG2 -0.16 0.04 -0.23 -0.04 1.46 1.07 1okyA1 LYS 154 HG3 -0.07 -0.18 -0.37 -0.04 1.46 0.80 1okyA1 LYS 154 HD2 -0.09 -0.02 -0.08 -0.04 1.69 1.45 1okyA1 LYS 154 HD3 -0.29 0.05 -0.12 -0.04 1.68 1.28 1okyA1 LYS 154 HE2 -0.12 0.02 -0.10 -0.04 2.99 2.75 1okyA1 LYS 154 HE3 -0.07 -0.04 -0.08 -0.04 2.99 2.76 1okyA1 LEU 155 H -0.29 0.58 0.44 -0.55 8.37 8.56 1okyA1 LEU 155 HA -0.07 0.19 0.96 -0.75 4.35 4.67 1okyA1 LEU 155 HB2 -0.38 -0.08 0.13 -0.04 1.64 1.26 1okyA1 LEU 155 HB3 -0.38 0.08 0.03 -0.04 1.64 1.33 1okyA1 LEU 155 HG -0.07 -0.07 -0.06 -0.04 1.64 1.40 1okyA1 LEU 155 HD13 0.01 0.00 -0.08 -0.04 0.93 0.82 1okyA1 LEU 155 HD23 0.04 0.02 -0.08 -0.04 0.89 0.83 1okyA1 TYR 156 H -0.15 0.70 0.44 -0.55 8.29 8.73 1okyA1 TYR 156 HA -0.41 0.38 1.12 -0.75 4.56 4.90 1okyA1 TYR 156 HB2 -1.68 -0.04 -0.02 -0.04 3.06 1.28 1okyA1 TYR 156 HB3 -0.53 -0.01 -0.13 -0.04 2.98 2.27 1okyA1 TYR 156 HD2 -0.13 0.11 -0.21 -0.04 7.15 6.88 1okyA1 TYR 156 HE2 -0.03 -0.04 -0.12 -0.04 6.85 6.61 1okyA1 PHE 157 H -0.10 0.50 0.26 -0.55 8.34 8.45 1okyA1 PHE 157 HA -0.06 0.29 1.10 -0.75 4.62 5.19 1okyA1 PHE 157 HB2 -0.01 -0.11 0.18 -0.04 3.15 3.16 1okyA1 PHE 157 HB3 -0.03 0.07 0.00 -0.04 3.06 3.06 1okyA1 PHE 157 HD2 0.00 0.08 -0.00 -0.04 7.28 7.32 1okyA1 PHE 157 HE2 0.01 -0.01 -0.08 -0.04 7.38 7.26 1okyA1 PHE 157 HZ 0.00 -0.00 -0.11 -0.04 7.32 7.17 1okyA1 GLY 158 H -0.32 0.79 0.26 -0.55 8.43 8.61 1okyA1 GLY 158 HA2 -0.24 0.08 0.66 -0.51 4.01 3.99 1okyA1 GLY 158 HA3 -1.66 -0.02 0.30 -0.51 4.01 2.11 1okyA1 LEU 159 H 0.07 0.63 0.33 -0.55 8.37 8.85 1okyA1 LEU 159 HA 0.19 0.34 1.07 -0.75 4.35 5.20 1okyA1 LEU 159 HB2 0.17 0.07 0.12 -0.04 1.64 1.95 1okyA1 LEU 159 HB3 0.17 -0.01 0.07 -0.04 1.64 1.83 1okyA1 LEU 159 HG 0.12 -0.01 -0.23 -0.04 1.64 1.48 1okyA1 LEU 159 HD13 0.17 -0.03 -0.06 -0.04 0.93 0.97 1okyA1 LEU 159 HD23 0.08 0.02 -0.19 -0.04 0.89 0.75 1okyA1 SER 160 H 0.32 0.36 0.27 -0.55 8.46 8.87 1okyA1 SER 160 HA 0.31 0.07 0.51 -0.75 4.49 4.62 1okyA1 SER 160 HB2 0.24 0.04 0.04 -0.04 3.95 4.24 1okyA1 SER 160 HB3 0.50 0.06 0.16 -0.04 3.93 4.61 1okyA1 TYR 161 H 0.20 0.22 0.21 -0.55 8.29 8.37 1okyA1 TYR 161 HA 0.09 0.13 0.79 -0.75 4.56 4.82 1okyA1 TYR 161 HB2 0.04 -0.04 -0.21 -0.04 3.06 2.82 1okyA1 TYR 161 HB3 0.00 0.07 0.11 -0.04 2.98 3.12 1okyA1 TYR 161 HD2 0.04 0.00 -0.09 -0.04 7.15 7.07 1okyA1 TYR 161 HE2 0.04 0.04 -0.10 -0.04 6.85 6.80 1okyA1 ALA 162 H 0.10 0.24 -0.00 -0.55 8.40 8.19 1okyA1 ALA 162 HA -0.11 0.02 0.81 -0.75 4.34 4.31 1okyA1 ALA 162 HB3 0.04 0.06 -0.22 -0.04 1.41 1.25 1okyA1 LYS 163 H -0.52 0.16 -0.00 -0.55 8.42 7.51 1okyA1 LYS 163 HA -0.78 0.02 0.27 -0.75 4.32 3.08 1okyA1 LYS 163 HB2 -0.17 -0.08 0.09 -0.04 1.87 1.67 1okyA1 LYS 163 HB3 -0.10 0.08 -0.07 -0.04 1.79 1.66 1okyA1 LYS 163 HG2 -0.14 0.01 0.02 -0.04 1.46 1.30 1okyA1 LYS 163 HG3 -0.41 -0.01 0.06 -0.04 1.46 1.06 1okyA1 LYS 163 HD2 -0.04 -0.02 0.06 -0.04 1.69 1.64 1okyA1 LYS 163 HD3 0.01 0.04 0.01 -0.04 1.68 1.70 1okyA1 LYS 163 HE2 0.06 -0.01 0.04 -0.04 2.99 3.05 1okyA1 LYS 163 HE3 0.05 0.02 0.02 -0.04 2.99 3.05 1okyA1 ASN 164 H -0.05 0.15 -0.31 -0.55 8.53 7.77 1okyA1 ASN 164 HA 0.08 0.07 0.39 -0.75 4.76 4.55 1okyA1 ASN 164 HB2 0.05 0.09 -0.17 -0.04 2.88 2.81 1okyA1 ASN 164 HB3 0.29 -0.01 0.02 -0.04 2.79 3.06 1okyA1 ASN 164 HD21 -0.00 0.09 -0.01 -0.04 7.03 7.07 1okyA1 ASN 164 HD22 -0.01 0.34 -0.19 -0.04 7.74 7.83 1okyA1 GLY 165 H 0.02 0.41 -0.38 -0.55 8.43 7.94 1okyA1 GLY 165 HA2 0.07 0.01 0.31 -0.51 4.01 3.90 1okyA1 GLY 165 HA3 0.07 0.03 0.43 -0.51 4.01 4.04 1okyA1 GLU 166 H 0.06 0.09 0.19 -0.55 8.60 8.39 1okyA1 GLU 166 HA 0.06 0.18 0.46 -0.75 4.29 4.23 1okyA1 GLU 166 HB2 0.04 -0.17 0.11 -0.04 2.09 2.02 1okyA1 GLU 166 HB3 0.03 0.03 0.14 -0.04 1.99 2.16 1okyA1 GLU 166 HG2 0.05 0.09 0.07 -0.04 2.34 2.51 1okyA1 GLU 166 HG3 0.04 0.00 0.16 -0.04 2.34 2.50 1okyA1 LEU 167 H 0.03 0.78 0.40 -0.55 8.37 9.04 1okyA1 LEU 167 HA 0.12 0.08 0.37 -0.75 4.35 4.16 1okyA1 LEU 167 HB2 -0.04 0.08 0.08 -0.04 1.64 1.72 1okyA1 LEU 167 HB3 -0.02 0.03 0.26 -0.04 1.64 1.87 1okyA1 LEU 167 HG -0.06 -0.04 -0.25 -0.04 1.64 1.24 1okyA1 LEU 167 HD13 -0.09 0.00 -0.03 -0.04 0.93 0.77 1okyA1 LEU 167 HD23 -0.09 -0.02 -0.07 -0.04 0.89 0.67 1okyA1 LEU 168 H 0.03 0.25 -0.27 -0.55 8.37 7.83 1okyA1 LEU 168 HA 0.03 0.09 0.30 -0.75 4.35 4.01 1okyA1 LEU 168 HB2 0.02 -0.11 -0.13 -0.04 1.64 1.39 1okyA1 LEU 168 HB3 0.03 -0.02 -0.09 -0.04 1.64 1.52 1okyA1 LEU 168 HG 0.03 0.03 -0.27 -0.04 1.64 1.39 1okyA1 LEU 168 HD13 0.05 0.01 -0.01 -0.04 0.93 0.94 1okyA1 LEU 168 HD23 0.04 -0.01 -0.06 -0.04 0.89 0.82 1okyA1 LYS 169 H 0.04 0.29 -0.36 -0.55 8.42 7.83 1okyA1 LYS 169 HA -0.04 -0.00 0.39 -0.75 4.32 3.91 1okyA1 LYS 169 HB2 -0.05 -0.11 0.13 -0.04 1.87 1.80 1okyA1 LYS 169 HB3 -0.15 0.25 0.12 -0.04 1.79 1.97 1okyA1 LYS 169 HG2 -0.33 0.01 -0.21 -0.04 1.46 0.89 1okyA1 LYS 169 HG3 -0.12 -0.06 0.04 -0.04 1.46 1.28 1okyA1 LYS 169 HD2 -0.16 -0.04 -0.01 -0.04 1.69 1.43 1okyA1 LYS 169 HD3 -0.10 -0.05 0.03 -0.04 1.68 1.52 1okyA1 LYS 169 HE2 -0.37 0.17 0.01 -0.04 2.99 2.76 1okyA1 LYS 169 HE3 -0.88 -0.04 -0.07 -0.04 2.99 1.96 1okyA1 TYR 170 H 0.15 0.32 -0.21 -0.55 8.29 8.00 1okyA1 TYR 170 HA 0.03 0.03 0.39 -0.75 4.56 4.26 1okyA1 TYR 170 HB2 0.07 0.13 0.09 -0.04 3.06 3.32 1okyA1 TYR 170 HB3 0.06 -0.01 -0.03 -0.04 2.98 2.95 1okyA1 TYR 170 HD2 -0.03 0.06 -0.02 -0.04 7.15 7.12 1okyA1 TYR 170 HE2 -0.02 0.11 -0.04 -0.04 6.85 6.85 1okyA1 ILE 171 H 0.15 0.27 -0.38 -0.55 8.25 7.74 1okyA1 ILE 171 HA 0.34 0.04 0.27 -0.75 4.18 4.08 1okyA1 ILE 171 HB 0.04 0.03 0.11 -0.04 1.89 2.03 1okyA1 ILE 171 HG12 -0.34 0.00 -0.11 -0.04 1.49 1.00 1okyA1 ILE 171 HG13 -0.01 0.12 -0.11 -0.04 1.21 1.17 1okyA1 ILE 171 HG23 0.01 0.01 -0.18 -0.04 0.93 0.73 1okyA1 ILE 171 HD13 -0.11 -0.04 -0.18 -0.04 0.88 0.51 1okyA1 ARG 172 H 0.05 0.45 -0.06 -0.55 8.46 8.34 1okyA1 ARG 172 HA 0.04 0.11 0.47 -0.75 4.34 4.20 1okyA1 ARG 172 HB2 -0.00 0.04 0.17 -0.04 1.90 2.06 1okyA1 ARG 172 HB3 0.01 -0.05 0.02 -0.04 1.80 1.74 1okyA1 ARG 172 HG2 0.03 0.04 0.04 -0.04 1.67 1.73 1okyA1 ARG 172 HG3 0.02 0.10 0.05 -0.04 1.67 1.80 1okyA1 ARG 172 HD2 0.01 -0.02 0.00 -0.04 3.22 3.16 1okyA1 ARG 172 HD3 0.01 -0.00 0.01 -0.04 3.22 3.20 1okyA1 LYS 173 H -0.01 0.65 0.00 -0.55 8.42 8.50 1okyA1 LYS 173 HA -0.02 -0.06 0.34 -0.75 4.32 3.82 1okyA1 LYS 173 HB2 -0.12 -0.05 0.09 -0.04 1.87 1.74 1okyA1 LYS 173 HB3 -0.04 0.06 0.13 -0.04 1.79 1.89 1okyA1 LYS 173 HG2 -0.00 0.08 -0.33 -0.04 1.46 1.17 1okyA1 LYS 173 HG3 -0.04 -0.09 0.01 -0.04 1.46 1.29 1okyA1 LYS 173 HD2 -0.19 -0.07 -0.03 -0.04 1.69 1.35 1okyA1 LYS 173 HD3 -0.02 0.03 -0.02 -0.04 1.68 1.63 1okyA1 LYS 173 HE2 0.02 0.10 -0.03 -0.04 2.99 3.04 1okyA1 LYS 173 HE3 -0.01 -0.07 -0.02 -0.04 2.99 2.84 1okyA1 ILE 174 H 0.09 0.39 -0.42 -0.55 8.25 7.75 1okyA1 ILE 174 HA 0.03 0.18 1.03 -0.75 4.18 4.67 1okyA1 ILE 174 HB 0.02 -0.07 0.15 -0.04 1.89 1.95 1okyA1 ILE 174 HG12 0.15 0.37 -0.01 -0.04 1.49 1.96 1okyA1 ILE 174 HG13 0.17 0.00 -0.34 -0.04 1.21 1.00 1okyA1 ILE 174 HG23 0.02 0.01 -0.11 -0.04 0.93 0.80 1okyA1 ILE 174 HD13 -0.24 -0.05 -0.15 -0.04 0.88 0.40 1okyA1 GLY 175 H 0.07 0.37 -0.24 -0.55 8.43 8.09 1okyA1 GLY 175 HA2 0.05 -0.04 0.45 -0.51 4.01 3.95 1okyA1 GLY 175 HA3 0.05 -0.01 0.57 -0.51 4.01 4.10 1okyA1 SER 176 H 0.12 0.54 0.00 -0.55 8.46 8.57 1okyA1 SER 176 HA 0.15 0.10 0.46 -0.75 4.49 4.45 1okyA1 SER 176 HB2 0.02 0.11 -0.06 -0.04 3.95 3.98 1okyA1 SER 176 HB3 0.02 0.07 -0.38 -0.04 3.93 3.59 1okyA1 PHE 177 H 0.28 0.78 0.31 -0.55 8.34 9.15 1okyA1 PHE 177 HA 0.07 0.10 0.79 -0.75 4.62 4.82 1okyA1 PHE 177 HB2 0.11 0.06 0.02 -0.04 3.15 3.30 1okyA1 PHE 177 HB3 0.12 -0.15 -0.07 -0.04 3.06 2.93 1okyA1 PHE 177 HD2 0.12 -0.07 -0.49 -0.04 7.28 6.80 1okyA1 PHE 177 HE2 -0.11 0.04 -0.25 -0.04 7.38 7.02 1okyA1 PHE 177 HZ -0.11 -0.01 -0.17 -0.04 7.32 6.98 1okyA1 ASP 178 H 0.10 0.08 0.17 -0.55 8.40 8.20 1okyA1 ASP 178 HA 0.28 0.19 0.50 -0.75 4.63 4.85 1okyA1 ASP 178 HB2 0.02 -0.10 0.23 -0.04 2.71 2.82 1okyA1 ASP 178 HB3 0.05 0.17 0.17 -0.04 2.70 3.04 1okyA1 GLU 179 H -0.23 0.17 0.19 -0.55 8.60 8.19 1okyA1 GLU 179 HA -0.51 0.17 0.49 -0.75 4.29 3.68 1okyA1 GLU 179 HB2 -1.46 0.05 0.16 -0.04 2.09 0.79 1okyA1 GLU 179 HB3 -0.42 -0.00 0.18 -0.04 1.99 1.71 1okyA1 GLU 179 HG2 -0.30 0.03 -0.20 -0.04 2.34 1.83 1okyA1 GLU 179 HG3 -0.36 -0.02 0.08 -0.04 2.34 2.00 1okyA1 THR 180 H -0.11 0.10 -0.01 -0.55 8.28 7.71 1okyA1 THR 180 HA -0.11 0.13 0.46 -0.75 4.39 4.12 1okyA1 THR 180 HB -0.10 0.03 0.10 -0.04 4.32 4.31 1okyA1 THR 180 HG23 -0.07 -0.01 0.07 -0.04 1.22 1.17 1okyA1 CYS 181 H 0.02 0.05 -0.26 -0.55 8.50 7.76 1okyA1 CYS 181 HA 0.11 0.13 0.43 -0.75 4.58 4.49 1okyA1 CYS 181 HB2 0.07 -0.03 0.03 -0.04 2.97 3.00 1okyA1 CYS 181 HB3 0.04 0.09 -0.04 -0.04 2.97 3.02 1okyA1 THR 182 H 0.24 0.40 -0.27 -0.55 8.28 8.09 1okyA1 THR 182 HA 0.39 0.05 0.34 -0.75 4.39 4.42 1okyA1 THR 182 HB 0.30 0.00 0.09 -0.04 4.32 4.67 1okyA1 THR 182 HG23 0.26 -0.02 -0.12 -0.04 1.22 1.29 1okyA1 ARG 183 H 0.12 0.50 -0.18 -0.55 8.46 8.34 1okyA1 ARG 183 HA 0.23 -0.00 0.32 -0.75 4.34 4.13 1okyA1 ARG 183 HB2 -0.47 0.03 0.14 -0.04 1.90 1.56 1okyA1 ARG 183 HB3 -0.10 0.09 0.16 -0.04 1.80 1.91 1okyA1 ARG 183 HG2 -0.08 -0.02 -0.29 -0.04 1.67 1.24 1okyA1 ARG 183 HG3 -0.18 0.00 0.01 -0.04 1.67 1.46 1okyA1 ARG 183 HD2 -0.17 -0.02 -0.05 -0.04 3.22 2.94 1okyA1 ARG 183 HD3 -0.16 -0.08 -0.10 -0.04 3.22 2.84 1okyA1 PHE 184 H 0.15 0.51 -0.18 -0.55 8.34 8.28 1okyA1 PHE 184 HA -0.17 -0.00 0.37 -0.75 4.62 4.06 1okyA1 PHE 184 HB2 -0.19 0.05 0.15 -0.04 3.15 3.12 1okyA1 PHE 184 HB3 -0.27 0.06 0.19 -0.04 3.06 3.00 1okyA1 PHE 184 HD2 -0.95 -0.01 -0.05 -0.04 7.28 6.23 1okyA1 PHE 184 HE2 -0.38 0.06 -0.07 -0.04 7.38 6.95 1okyA1 PHE 184 HZ -0.02 0.13 -0.12 -0.04 7.32 7.27 1okyA1 TYR 185 H 0.25 0.63 -0.05 -0.55 8.29 8.57 1okyA1 TYR 185 HA -0.18 -0.00 0.45 -0.75 4.56 4.07 1okyA1 TYR 185 HB2 0.23 0.15 0.12 -0.04 3.06 3.52 1okyA1 TYR 185 HB3 0.07 -0.07 -0.00 -0.04 2.98 2.94 1okyA1 TYR 185 HD2 0.18 0.01 0.02 -0.04 7.15 7.32 1okyA1 TYR 185 HE2 0.01 0.07 -0.01 -0.04 6.85 6.88 1okyA1 THR 186 H 0.22 0.68 -0.23 -0.55 8.28 8.40 1okyA1 THR 186 HA 0.16 -0.02 0.40 -0.75 4.39 4.17 1okyA1 THR 186 HB 0.55 0.11 0.09 -0.04 4.32 5.03 1okyA1 THR 186 HG23 0.46 -0.03 -0.12 -0.04 1.22 1.48 1okyA1 ALA 187 H 0.04 0.69 -0.14 -0.55 8.40 8.44 1okyA1 ALA 187 HA -0.09 -0.03 0.38 -0.75 4.34 3.84 1okyA1 ALA 187 HB3 -0.56 0.05 0.10 -0.04 1.41 0.96 1okyA1 GLU 188 H -0.37 0.52 -0.19 -0.55 8.60 8.02 1okyA1 GLU 188 HA -0.32 -0.01 0.37 -0.75 4.29 3.57 1okyA1 GLU 188 HB2 -0.43 0.13 0.13 -0.04 2.09 1.88 1okyA1 GLU 188 HB3 -1.18 -0.08 0.01 -0.04 1.99 0.70 1okyA1 GLU 188 HG2 -0.67 -0.06 -0.01 -0.04 2.34 1.56 1okyA1 GLU 188 HG3 -1.14 0.15 -0.03 -0.04 2.34 1.28 1okyA1 ILE 189 H -0.10 0.54 -0.22 -0.55 8.25 7.92 1okyA1 ILE 189 HA -0.13 -0.00 0.40 -0.75 4.18 3.69 1okyA1 ILE 189 HB 0.04 0.13 0.15 -0.04 1.89 2.17 1okyA1 ILE 189 HG12 -0.08 -0.10 -0.02 -0.04 1.49 1.25 1okyA1 ILE 189 HG13 -0.05 0.27 0.10 -0.04 1.21 1.48 1okyA1 ILE 189 HG23 -0.00 -0.03 -0.12 -0.04 0.93 0.73 1okyA1 ILE 189 HD13 0.01 -0.03 -0.11 -0.04 0.88 0.72 1okyA1 VAL 190 H 0.10 0.82 -0.01 -0.55 8.24 8.60 1okyA1 VAL 190 HA 0.16 -0.02 0.39 -0.75 4.13 3.90 1okyA1 VAL 190 HB 0.27 0.11 0.15 -0.04 2.12 2.61 1okyA1 VAL 190 HG13 0.00 -0.02 -0.17 -0.04 0.97 0.74 1okyA1 VAL 190 HG23 0.22 0.05 -0.04 -0.04 0.95 1.14 1okyA1 SER 191 H 0.24 0.73 -0.12 -0.55 8.46 8.76 1okyA1 SER 191 HA 0.07 -0.03 0.38 -0.75 4.49 4.16 1okyA1 SER 191 HB2 0.50 0.00 0.12 -0.04 3.95 4.53 1okyA1 SER 191 HB3 0.36 0.14 0.14 -0.04 3.93 4.54 1okyA1 ALA 192 H 0.06 0.45 -0.37 -0.55 8.40 8.00 1okyA1 ALA 192 HA 0.00 -0.01 0.50 -0.75 4.34 4.08 1okyA1 ALA 192 HB3 -0.21 0.03 0.09 -0.04 1.41 1.27 1okyA1 LEU 193 H 0.01 0.66 -0.09 -0.55 8.37 8.41 1okyA1 LEU 193 HA -0.08 -0.04 0.45 -0.75 4.35 3.92 1okyA1 LEU 193 HB2 0.08 0.19 0.21 -0.04 1.64 2.08 1okyA1 LEU 193 HB3 -0.12 -0.09 -0.00 -0.04 1.64 1.38 1okyA1 LEU 193 HG 0.02 0.20 0.03 -0.04 1.64 1.85 1okyA1 LEU 193 HD13 0.11 -0.02 -0.12 -0.04 0.93 0.85 1okyA1 LEU 193 HD23 -0.01 -0.04 -0.02 -0.04 0.89 0.78 1okyA1 GLU 194 H -0.32 0.63 -0.08 -0.55 8.60 8.29 1okyA1 GLU 194 HA -1.43 -0.03 0.40 -0.75 4.29 2.48 1okyA1 GLU 194 HB2 -1.04 -0.03 0.08 -0.04 2.09 1.06 1okyA1 GLU 194 HB3 -0.31 0.13 0.12 -0.04 1.99 1.89 1okyA1 GLU 194 HG2 -0.19 0.05 -0.30 -0.04 2.34 1.86 1okyA1 GLU 194 HG3 -0.42 -0.08 0.03 -0.04 2.34 1.83 1okyA1 TYR 195 H 0.00 0.39 -0.35 -0.55 8.29 7.78 1okyA1 TYR 195 HA -0.08 0.04 0.42 -0.75 4.56 4.19 1okyA1 TYR 195 HB2 -0.12 0.02 0.12 -0.04 3.06 3.05 1okyA1 TYR 195 HB3 -0.07 0.14 0.17 -0.04 2.98 3.18 1okyA1 TYR 195 HD2 -0.06 0.01 -0.09 -0.04 7.15 6.96 1okyA1 TYR 195 HE2 -0.10 -0.00 -0.04 -0.04 6.85 6.66 1okyA1 LEU 196 H 0.11 0.56 -0.04 -0.55 8.37 8.45 1okyA1 LEU 196 HA -0.22 0.05 0.34 -0.75 4.35 3.77 1okyA1 LEU 196 HB2 0.24 0.05 0.07 -0.04 1.64 1.96 1okyA1 LEU 196 HB3 0.04 -0.00 0.16 -0.04 1.64 1.79 1okyA1 LEU 196 HG 0.15 0.15 -0.25 -0.04 1.64 1.65 1okyA1 LEU 196 HD13 -0.08 0.00 -0.13 -0.04 0.93 0.68 1okyA1 LEU 196 HD23 0.37 -0.04 -0.14 -0.04 0.89 1.03 1okyA1 HIS 197 H -0.05 0.77 -0.01 -0.55 8.41 8.58 1okyA1 HIS 197 HA 0.01 0.04 0.53 -0.75 4.63 4.46 1okyA1 HIS 197 HB2 0.07 0.13 0.13 -0.04 3.26 3.55 1okyA1 HIS 197 HB3 0.13 -0.12 0.08 -0.04 3.20 3.24 1okyA1 HIS 197 HD2 0.10 0.34 0.05 -0.04 6.97 7.42 1okyA1 HIS 197 HE1 0.19 -0.01 0.00 -0.04 7.75 7.89 1okyA1 GLY 198 H -0.09 0.44 -0.43 -0.55 8.43 7.80 1okyA1 GLY 198 HA2 -0.03 -0.06 0.43 -0.51 4.01 3.84 1okyA1 GLY 198 HA3 -0.12 0.07 0.35 -0.51 4.01 3.81 1okyA1 LYS 199 H -0.16 0.39 -0.57 -0.55 8.42 7.52 1okyA1 LYS 199 HA -0.14 0.15 0.85 -0.75 4.32 4.44 1okyA1 LYS 199 HB2 -0.28 0.08 0.10 -0.04 1.87 1.73 1okyA1 LYS 199 HB3 -0.19 -0.04 0.15 -0.04 1.79 1.68 1okyA1 LYS 199 HG2 -0.22 -0.02 0.01 -0.04 1.46 1.19 1okyA1 LYS 199 HG3 -0.46 0.00 -0.14 -0.04 1.46 0.83 1okyA1 LYS 199 HD2 -0.73 -0.06 -0.04 -0.04 1.69 0.82 1okyA1 LYS 199 HD3 -0.26 0.03 -0.01 -0.04 1.68 1.40 1okyA1 LYS 199 HE2 -0.03 0.05 0.08 -0.04 2.99 3.05 1okyA1 LYS 199 HE3 -0.12 -0.01 0.05 -0.04 2.99 2.86 1okyA1 GLY 200 H -0.04 0.50 -0.30 -0.55 8.43 8.05 1okyA1 GLY 200 HA2 -0.02 -0.04 0.34 -0.51 4.01 3.77 1okyA1 GLY 200 HA3 -0.04 0.04 0.40 -0.51 4.01 3.91 1okyA1 ILE 201 H 0.02 0.35 -0.04 -0.55 8.25 8.03 1okyA1 ILE 201 HA 0.00 0.24 1.06 -0.75 4.18 4.73 1okyA1 ILE 201 HB -0.04 0.05 -0.05 -0.04 1.89 1.81 1okyA1 ILE 201 HG12 -0.08 -0.02 -0.10 -0.04 1.49 1.25 1okyA1 ILE 201 HG13 -0.09 0.24 -0.50 -0.04 1.21 0.82 1okyA1 ILE 201 HG23 0.02 -0.04 -0.28 -0.04 0.93 0.60 1okyA1 ILE 201 HD13 -0.19 -0.02 -0.08 -0.04 0.88 0.55 1okyA1 ILE 202 H 0.06 0.69 0.23 -0.55 8.25 8.68 1okyA1 ILE 202 HA 0.23 0.09 0.87 -0.75 4.18 4.62 1okyA1 ILE 202 HB 0.07 0.09 0.00 -0.04 1.89 2.01 1okyA1 ILE 202 HG12 -0.05 -0.07 -0.27 -0.04 1.49 1.05 1okyA1 ILE 202 HG13 0.01 0.05 -0.39 -0.04 1.21 0.83 1okyA1 ILE 202 HG23 0.11 -0.03 -0.20 -0.04 0.93 0.77 1okyA1 ILE 202 HD13 -0.01 -0.01 -0.23 -0.04 0.88 0.59 1okyA1 HIS 203 H 0.34 0.11 0.05 -0.55 8.41 8.37 1okyA1 HIS 203 HA 0.14 0.13 0.39 -0.75 4.63 4.54 1okyA1 HIS 203 HB2 0.15 0.08 0.02 -0.04 3.26 3.47 1okyA1 HIS 203 HB3 0.11 -0.15 0.09 -0.04 3.20 3.21 1okyA1 HIS 203 HD2 -0.37 0.00 -0.17 -0.04 6.97 6.39 1okyA1 HIS 203 HE1 -0.09 0.11 -0.07 -0.04 7.75 7.65 1okyA1 ARG 204 H 0.28 0.00 -0.05 -0.55 8.46 8.13 1okyA1 ARG 204 HA 0.20 -0.03 0.18 -0.75 4.34 3.93 1okyA1 ARG 204 HB2 0.11 0.51 -0.06 -0.04 1.90 2.42 1okyA1 ARG 204 HB3 0.32 0.03 -0.01 -0.04 1.80 2.10 1okyA1 ARG 204 HG2 0.13 -0.13 -0.18 -0.04 1.67 1.45 1okyA1 ARG 204 HG3 0.11 -0.04 -0.52 -0.04 1.67 1.17 1okyA1 ARG 204 HD2 0.19 0.05 -0.20 -0.04 3.22 3.22 1okyA1 ARG 204 HD3 0.09 -0.05 -0.20 -0.04 3.22 3.01 1okyA1 ASP 205 H 0.67 0.02 -0.52 -0.55 8.40 8.02 1okyA1 ASP 205 HA 0.26 0.15 0.50 -0.75 4.63 4.78 1okyA1 ASP 205 HB2 0.34 0.13 -0.35 -0.04 2.71 2.80 1okyA1 ASP 205 HB3 0.24 0.04 0.02 -0.04 2.70 2.95 1okyA1 LEU 206 H 0.13 0.11 -0.04 -0.55 8.37 8.03 1okyA1 LEU 206 HA -0.40 0.11 0.54 -0.75 4.35 3.85 1okyA1 LEU 206 HB2 -0.09 -0.12 0.07 -0.04 1.64 1.46 1okyA1 LEU 206 HB3 -0.00 0.05 0.06 -0.04 1.64 1.70 1okyA1 LEU 206 HG -0.13 0.03 -0.20 -0.04 1.64 1.30 1okyA1 LEU 206 HD13 -0.34 -0.00 -0.02 -0.04 0.93 0.52 1okyA1 LEU 206 HD23 -0.00 0.01 -0.08 -0.04 0.89 0.78 1okyA1 LYS 207 H -0.22 0.27 0.22 -0.55 8.42 8.13 1okyA1 LYS 207 HA -0.54 0.19 0.42 -0.75 4.32 3.64 1okyA1 LYS 207 HB2 -0.70 -0.01 0.06 -0.04 1.87 1.18 1okyA1 LYS 207 HB3 -0.81 0.25 -0.12 -0.04 1.79 1.07 1okyA1 LYS 207 HG2 -0.11 0.20 -0.26 -0.04 1.46 1.25 1okyA1 LYS 207 HG3 -0.12 -0.30 -0.15 -0.04 1.46 0.85 1okyA1 LYS 207 HD2 0.01 -0.01 -0.07 -0.04 1.69 1.57 1okyA1 LYS 207 HD3 0.03 0.01 -0.14 -0.04 1.68 1.54 1okyA1 LYS 207 HE2 0.10 0.12 -0.05 -0.04 2.99 3.12 1okyA1 LYS 207 HE3 0.05 -0.05 -0.10 -0.04 2.99 2.85 1okyA1 PRO 208 HA -0.08 0.12 0.42 -0.51 4.44 4.40 1okyA1 PRO 208 HB2 -0.01 0.02 0.01 -0.04 2.28 2.26 1okyA1 PRO 208 HB3 -0.03 0.07 -0.01 -0.04 2.02 2.00 1okyA1 PRO 208 HG2 0.04 0.14 0.00 -0.04 2.03 2.17 1okyA1 PRO 208 HG3 -0.06 0.09 0.02 -0.04 2.03 2.05 1okyA1 PRO 208 HD2 -0.28 0.11 0.15 -0.04 3.68 3.62 1okyA1 PRO 208 HD3 -0.38 0.20 0.17 -0.04 3.65 3.59 1okyA1 GLU 209 H -0.07 0.12 -0.37 -0.55 8.60 7.74 1okyA1 GLU 209 HA 0.01 0.06 0.57 -0.75 4.29 4.18 1okyA1 GLU 209 HB2 0.02 0.03 -0.04 -0.04 2.09 2.06 1okyA1 GLU 209 HB3 0.04 0.04 0.07 -0.04 1.99 2.10 1okyA1 GLU 209 HG2 0.05 0.05 -0.00 -0.04 2.34 2.39 1okyA1 GLU 209 HG3 0.03 -0.02 -0.05 -0.04 2.34 2.26 1okyA1 ASN 210 H -0.06 0.42 -0.14 -0.55 8.53 8.20 1okyA1 ASN 210 HA 0.03 0.13 0.73 -0.75 4.76 4.90 1okyA1 ASN 210 HB2 -0.10 -0.06 0.21 -0.04 2.88 2.90 1okyA1 ASN 210 HB3 -0.06 0.08 0.17 -0.04 2.79 2.94 1okyA1 ASN 210 HD21 0.15 -0.15 0.06 -0.04 7.03 7.05 1okyA1 ASN 210 HD22 0.21 0.30 0.16 -0.04 7.74 8.37 1okyA1 ILE 211 H -0.05 0.14 -0.24 -0.55 8.25 7.55 1okyA1 ILE 211 HA -0.05 0.11 0.81 -0.75 4.18 4.30 1okyA1 ILE 211 HB -0.06 -0.05 0.17 -0.04 1.89 1.90 1okyA1 ILE 211 HG12 -0.12 0.03 -0.08 -0.04 1.49 1.28 1okyA1 ILE 211 HG13 -0.13 -0.01 -0.13 -0.04 1.21 0.89 1okyA1 ILE 211 HG23 -0.06 0.02 -0.15 -0.04 0.93 0.70 1okyA1 ILE 211 HD13 -0.09 -0.01 -0.17 -0.04 0.88 0.56 1okyA1 LEU 212 H 0.02 0.55 0.13 -0.55 8.37 8.52 1okyA1 LEU 212 HA 0.04 0.22 0.65 -0.75 4.35 4.51 1okyA1 LEU 212 HB2 0.06 0.04 -0.02 -0.04 1.64 1.68 1okyA1 LEU 212 HB3 0.06 -0.01 0.00 -0.04 1.64 1.66 1okyA1 LEU 212 HG 0.06 0.07 -0.16 -0.04 1.64 1.58 1okyA1 LEU 212 HD13 0.10 -0.02 -0.08 -0.04 0.93 0.89 1okyA1 LEU 212 HD23 0.06 -0.02 -0.39 -0.04 0.89 0.50 1okyA1 LEU 213 H 0.05 0.48 0.10 -0.55 8.37 8.45 1okyA1 LEU 213 HA 0.05 0.28 0.83 -0.75 4.35 4.75 1okyA1 LEU 213 HB2 0.04 0.00 -0.15 -0.04 1.64 1.49 1okyA1 LEU 213 HB3 -0.05 0.02 -0.13 -0.04 1.64 1.44 1okyA1 LEU 213 HG -0.01 -0.05 -0.47 -0.04 1.64 1.06 1okyA1 LEU 213 HD13 -0.37 0.01 -0.15 -0.04 0.93 0.39 1okyA1 LEU 213 HD23 -0.04 0.05 -0.30 -0.04 0.89 0.55 1okyA1 ASN 214 H 0.09 0.64 0.11 -0.55 8.53 8.83 1okyA1 ASN 214 HA -0.01 -0.03 0.63 -0.75 4.76 4.60 1okyA1 ASN 214 HB2 0.10 0.00 -0.01 -0.04 2.88 2.93 1okyA1 ASN 214 HB3 0.15 0.00 0.07 -0.04 2.79 2.96 1okyA1 ASN 214 HD21 0.06 0.03 0.09 -0.04 7.03 7.17 1okyA1 ASN 214 HD22 0.08 0.07 0.02 -0.04 7.74 7.86 1okyA1 GLU 215 H -0.02 0.18 0.22 -0.55 8.60 8.43 1okyA1 GLU 215 HA -0.02 0.08 0.40 -0.75 4.29 3.99 1okyA1 GLU 215 HB2 -0.03 -0.03 0.19 -0.04 2.09 2.17 1okyA1 GLU 215 HB3 0.01 0.01 0.12 -0.04 1.99 2.08 1okyA1 GLU 215 HG2 0.00 0.06 -0.13 -0.04 2.34 2.23 1okyA1 GLU 215 HG3 -0.00 0.01 0.08 -0.04 2.34 2.39 1okyA1 ASP 216 H 0.06 0.01 -0.31 -0.55 8.40 7.61 1okyA1 ASP 216 HA 0.00 0.21 0.68 -0.75 4.63 4.76 1okyA1 ASP 216 HB2 0.16 0.00 0.04 -0.04 2.71 2.87 1okyA1 ASP 216 HB3 0.12 0.00 0.13 -0.04 2.70 2.90 1okyA1 MET 217 H 0.01 0.55 -0.48 -0.55 8.47 8.01 1okyA1 MET 217 HA -0.04 0.04 0.21 -0.75 4.52 3.97 1okyA1 MET 217 HB2 -0.13 0.28 -0.05 -0.04 2.15 2.21 1okyA1 MET 217 HB3 -0.03 -0.05 0.15 -0.04 2.03 2.06 1okyA1 MET 217 HG2 -0.08 0.03 -0.27 -0.04 2.63 2.27 1okyA1 MET 217 HG3 -0.13 -0.01 -0.10 -0.04 2.56 2.29 1okyA1 MET 217 HE3 -0.74 -0.01 -0.03 -0.04 2.10 1.28 1okyA1 HIS 218 H 0.17 -0.09 -0.27 -0.55 8.41 7.68 1okyA1 HIS 218 HA 0.25 0.16 0.69 -0.75 4.63 4.98 1okyA1 HIS 218 HB2 0.26 -0.13 0.00 -0.04 3.26 3.35 1okyA1 HIS 218 HB3 0.43 0.06 0.01 -0.04 3.20 3.65 1okyA1 HIS 218 HD2 -0.00 -0.15 -0.05 -0.04 6.97 6.73 1okyA1 HIS 218 HE1 0.33 0.12 -0.01 -0.04 7.75 8.15 1okyA1 ILE 219 H 0.09 0.08 0.09 -0.55 8.25 7.95 1okyA1 ILE 219 HA 0.07 0.30 0.53 -0.75 4.18 4.32 1okyA1 ILE 219 HB -0.08 -0.04 -0.03 -0.04 1.89 1.70 1okyA1 ILE 219 HG12 -0.68 -0.04 0.01 -0.04 1.49 0.74 1okyA1 ILE 219 HG13 -0.30 0.01 -0.15 -0.04 1.21 0.73 1okyA1 ILE 219 HG23 0.07 0.01 -0.03 -0.04 0.93 0.94 1okyA1 ILE 219 HD13 -0.40 0.02 -0.20 -0.04 0.88 0.25 1okyA1 GLN 220 H 0.02 0.52 0.03 -0.55 8.47 8.50 1okyA1 GLN 220 HA 0.06 0.16 0.26 -0.75 4.36 4.09 1okyA1 GLN 220 HB2 0.08 -0.09 -0.21 -0.04 2.15 1.89 1okyA1 GLN 220 HB3 0.11 -0.06 -0.22 -0.04 2.02 1.81 1okyA1 GLN 220 HG2 0.15 0.36 -0.17 -0.04 2.40 2.70 1okyA1 GLN 220 HG3 0.13 -0.08 -0.44 -0.04 2.39 1.96 1okyA1 GLN 220 HE21 0.13 -0.11 -0.10 -0.04 6.97 6.84 1okyA1 GLN 220 HE22 0.12 0.23 -0.24 -0.04 7.69 7.76 1okyA1 ILE 221 H -0.16 0.84 0.25 -0.55 8.25 8.63 1okyA1 ILE 221 HA -0.03 0.12 0.82 -0.75 4.18 4.33 1okyA1 ILE 221 HB -0.33 0.03 0.14 -0.04 1.89 1.70 1okyA1 ILE 221 HG12 -0.15 -0.05 -0.01 -0.04 1.49 1.23 1okyA1 ILE 221 HG13 -0.27 0.08 0.02 -0.04 1.21 1.00 1okyA1 ILE 221 HG23 -0.04 -0.01 -0.09 -0.04 0.93 0.75 1okyA1 ILE 221 HD13 -0.25 -0.02 -0.04 -0.04 0.88 0.54 1okyA1 THR 222 H 0.02 0.57 0.34 -0.55 8.28 8.66 1okyA1 THR 222 HA 0.19 0.15 0.57 -0.75 4.39 4.55 1okyA1 THR 222 HB 0.18 0.04 -0.26 -0.04 4.32 4.25 1okyA1 THR 222 HG23 0.10 0.03 -0.11 -0.04 1.22 1.21 1okyA1 ASP 223 H 0.12 0.11 0.09 -0.55 8.40 8.17 1okyA1 ASP 223 HA 0.07 -0.04 0.36 -0.75 4.63 4.26 1okyA1 ASP 223 HB2 0.09 0.02 -0.11 -0.04 2.71 2.66 1okyA1 ASP 223 HB3 0.05 0.21 0.43 -0.04 2.70 3.34 1okyA1 PHE 224 H 0.16 0.15 0.03 -0.55 8.34 8.12 1okyA1 PHE 224 HA -0.26 0.24 0.70 -0.75 4.62 4.55 1okyA1 PHE 224 HB2 -0.05 0.03 0.06 -0.04 3.15 3.15 1okyA1 PHE 224 HB3 -0.10 0.06 0.14 -0.04 3.06 3.12 1okyA1 PHE 224 HD2 -0.02 -0.04 -0.10 -0.04 7.28 7.08 1okyA1 PHE 224 HE2 0.18 0.05 -0.15 -0.04 7.38 7.42 1okyA1 PHE 224 HZ 0.32 0.02 -0.18 -0.04 7.32 7.44 1okyA1 GLY 225 H -0.13 0.07 -0.39 -0.55 8.43 7.43 1okyA1 GLY 225 HA2 -0.08 0.13 0.39 -0.51 4.01 3.94 1okyA1 GLY 225 HA3 -0.28 -0.03 0.22 -0.51 4.01 3.40 1okyA1 THR 226 H -0.28 0.07 -0.38 -0.55 8.28 7.13 1okyA1 THR 226 HA -0.39 0.22 0.80 -0.75 4.39 4.27 1okyA1 THR 226 HB -1.44 0.03 0.00 -0.04 4.32 2.87 1okyA1 THR 226 HG23 -0.58 -0.05 -0.17 -0.04 1.22 0.38 1okyA1 ALA 227 H -0.11 0.10 -0.45 -0.55 8.40 7.40 1okyA1 ALA 227 HA -0.03 0.33 0.45 -0.75 4.34 4.33 1okyA1 ALA 227 HB3 0.10 -0.04 0.01 -0.04 1.41 1.44 1okyA1 LYS 228 H 0.03 0.50 0.23 -0.55 8.42 8.62 1okyA1 LYS 228 HA -0.02 0.14 0.78 -0.75 4.32 4.47 1okyA1 VAL 229 H -0.04 0.19 0.09 -0.55 8.24 7.93 1okyA1 VAL 229 HA -0.03 0.19 0.94 -0.75 4.13 4.47 1okyA1 VAL 229 HB -0.05 -0.06 0.12 -0.04 2.12 2.08 1okyA1 VAL 229 HG13 -0.06 0.06 -0.05 -0.04 0.97 0.89 1okyA1 VAL 229 HG23 -0.07 -0.01 -0.07 -0.04 0.95 0.76 1okyA1 LEU 230 H -0.03 0.68 0.32 -0.55 8.37 8.80 1okyA1 LEU 230 HA -0.03 0.03 0.57 -0.75 4.35 4.17 1okyA1 LEU 230 HB2 -0.03 0.10 0.14 -0.04 1.64 1.81 1okyA1 LEU 230 HB3 -0.03 -0.07 -0.02 -0.04 1.64 1.49 1okyA1 LEU 230 HG -0.02 0.05 -0.15 -0.04 1.64 1.48 1okyA1 LEU 230 HD13 -0.04 -0.05 -0.07 -0.04 0.93 0.73 1okyA1 LEU 230 HD23 -0.02 0.00 -0.20 -0.04 0.89 0.63 1okyA1 SER 231 H -0.03 0.10 0.27 -0.55 8.46 8.26 1okyA1 SER 231 HA -0.03 0.20 0.84 -0.75 4.49 4.75 1okyA1 SER 231 HB2 -0.03 -0.04 0.05 -0.04 3.95 3.89 1okyA1 SER 231 HB3 -0.03 0.08 -0.09 -0.04 3.93 3.85 1okyA1 PRO 232 HA -0.02 0.11 0.27 -0.51 4.44 4.29 1okyA1 PRO 232 HB2 -0.02 0.01 0.17 -0.04 2.28 2.40 1okyA1 PRO 232 HB3 -0.02 0.04 0.11 -0.04 2.02 2.11 1okyA1 PRO 232 HG2 -0.02 0.09 0.11 -0.04 2.03 2.17 1okyA1 PRO 232 HG3 -0.02 0.07 0.07 -0.04 2.03 2.11 1okyA1 PRO 232 HD2 -0.02 0.11 0.36 -0.04 3.68 4.08 1okyA1 PRO 232 HD3 -0.02 0.20 0.35 -0.04 3.65 4.14 1okyA1 ALA 239 HA 0.02 0.00 0.13 -0.75 4.34 3.75 1okyA1 ALA 239 HB3 0.01 -0.01 0.09 -0.04 1.41 1.46 1okyA1 ASN 240 H 0.02 0.09 0.07 -0.55 8.53 8.16 1okyA1 ASN 240 HA -0.01 0.12 0.45 -0.75 4.76 4.57 1okyA1 ASN 240 HB2 -0.02 0.08 0.06 -0.04 2.88 2.96 1okyA1 ASN 240 HB3 -0.02 0.04 0.08 -0.04 2.79 2.84 1okyA1 ASN 240 HD21 -0.01 -0.08 0.03 -0.04 7.03 6.93 1okyA1 ASN 240 HD22 -0.01 0.02 0.01 -0.04 7.74 7.71 1okyA1 PHE 242 HA 0.02 -0.11 0.27 -0.75 4.62 4.05 1okyA1 PHE 242 HB2 0.06 -0.00 0.04 -0.04 3.15 3.21 1okyA1 PHE 242 HB3 0.03 0.06 -0.11 -0.04 3.06 2.99 1okyA1 PHE 242 HD2 0.01 0.10 -0.12 -0.04 7.28 7.23 1okyA1 PHE 242 HE2 0.02 0.04 -0.12 -0.04 7.38 7.28 1okyA1 PHE 242 HZ 0.03 -0.08 -0.04 -0.04 7.32 7.19 1okyA1 VAL 243 H -1.78 -0.06 0.03 -0.55 8.24 5.88 1okyA1 VAL 243 HA -0.37 0.29 0.92 -0.75 4.13 4.21 1okyA1 VAL 243 HB -0.46 -0.21 0.19 -0.04 2.12 1.59 1okyA1 VAL 243 HG13 -0.18 0.05 -0.10 -0.04 0.97 0.69 1okyA1 VAL 243 HG23 -0.19 0.02 -0.09 -0.04 0.95 0.64 1okyA1 GLY 244 H -0.83 -0.00 0.10 -0.55 8.43 7.15 1okyA1 GLY 244 HA2 0.14 -0.05 0.31 -0.51 4.01 3.90 1okyA1 GLY 244 HA3 0.00 0.39 0.86 -0.51 4.01 4.75 1okyA1 THR 245 H 0.19 0.14 0.06 -0.55 8.28 8.13 1okyA1 THR 245 HA 0.14 -0.01 0.39 -0.75 4.39 4.15 1okyA1 THR 245 HB 0.40 0.02 0.04 -0.04 4.32 4.74 1okyA1 THR 245 HG23 0.21 -0.02 -0.02 -0.04 1.22 1.35 1okyA1 ALA 246 H 0.11 0.09 0.20 -0.55 8.40 8.25 1okyA1 ALA 246 HA 0.27 0.15 0.31 -0.75 4.34 4.31 1okyA1 ALA 246 HB3 -0.01 -0.00 0.09 -0.04 1.41 1.45 1okyA1 GLN 247 H 0.03 0.02 -0.17 -0.55 8.47 7.80 1okyA1 GLN 247 HA -0.03 0.15 0.37 -0.75 4.36 4.09 1okyA1 GLN 247 HB2 -0.40 -0.07 0.01 -0.04 2.15 1.65 1okyA1 GLN 247 HB3 -0.37 0.07 0.09 -0.04 2.02 1.77 1okyA1 GLN 247 HG2 -0.05 0.07 0.04 -0.04 2.40 2.42 1okyA1 GLN 247 HG3 -0.03 -0.14 0.04 -0.04 2.39 2.21 1okyA1 GLN 247 HE21 0.01 0.04 0.00 -0.04 6.97 6.98 1okyA1 GLN 247 HE22 0.03 -0.09 0.00 -0.04 7.69 7.59 1okyA1 TYR 248 H 0.16 0.40 -0.44 -0.55 8.29 7.85 1okyA1 TYR 248 HA 0.27 0.20 0.84 -0.75 4.56 5.11 1okyA1 TYR 248 HB2 0.13 -0.01 -0.03 -0.04 3.06 3.10 1okyA1 TYR 248 HB3 0.17 -0.01 0.13 -0.04 2.98 3.22 1okyA1 TYR 248 HD2 0.09 -0.01 -0.04 -0.04 7.15 7.15 1okyA1 TYR 248 HE2 0.05 -0.01 -0.10 -0.04 6.85 6.74 1okyA1 VAL 249 H 0.11 0.29 -0.21 -0.55 8.24 7.88 1okyA1 VAL 249 HA -0.04 0.02 0.35 -0.75 4.13 3.71 1okyA1 VAL 249 HB -0.08 0.05 -0.02 -0.04 2.12 2.04 1okyA1 VAL 249 HG13 -0.34 0.02 -0.19 -0.04 0.97 0.42 1okyA1 VAL 249 HG23 0.00 0.03 -0.35 -0.04 0.95 0.60 1okyA1 SER 250 H -0.30 0.09 0.17 -0.55 8.46 7.88 1okyA1 SER 250 HA -2.00 0.27 0.64 -0.75 4.49 2.64 1okyA1 SER 250 HB2 -0.60 -0.01 0.13 -0.04 3.95 3.42 1okyA1 SER 250 HB3 -0.40 0.11 0.17 -0.04 3.93 3.76 1okyA1 PRO 251 HA -0.45 0.09 0.36 -0.51 4.44 3.93 1okyA1 PRO 251 HB2 -0.28 0.01 0.00 -0.04 2.28 1.98 1okyA1 PRO 251 HB3 -0.42 0.15 -0.02 -0.04 2.02 1.69 1okyA1 PRO 251 HG2 -0.40 -0.01 0.15 -0.04 2.03 1.72 1okyA1 PRO 251 HG3 -0.44 0.10 0.04 -0.04 2.03 1.69 1okyA1 PRO 251 HD2 -1.73 0.07 0.21 -0.04 3.68 2.19 1okyA1 PRO 251 HD3 -2.53 0.24 0.13 -0.04 3.65 1.45 1okyA1 GLU 252 H -0.33 0.16 -0.15 -0.55 8.60 7.74 1okyA1 GLU 252 HA -0.16 0.00 0.43 -0.75 4.29 3.81 1okyA1 GLU 252 HB2 -0.10 0.03 -0.00 -0.04 2.09 1.97 1okyA1 GLU 252 HB3 -0.12 -0.01 0.12 -0.04 1.99 1.93 1okyA1 GLU 252 HG2 -0.18 0.03 0.02 -0.04 2.34 2.18 1okyA1 GLU 252 HG3 -0.09 -0.01 -0.05 -0.04 2.34 2.15 1okyA1 LEU 253 H -0.27 0.16 -0.28 -0.55 8.37 7.44 1okyA1 LEU 253 HA -0.15 0.07 0.50 -0.75 4.35 4.02 1okyA1 LEU 253 HB2 -0.25 -0.07 0.16 -0.04 1.64 1.45 1okyA1 LEU 253 HB3 -0.25 0.01 -0.05 -0.04 1.64 1.31 1okyA1 LEU 253 HG -0.10 -0.03 0.03 -0.04 1.64 1.49 1okyA1 LEU 253 HD13 -0.12 -0.06 0.04 -0.04 0.93 0.75 1okyA1 LEU 253 HD23 -0.11 -0.00 -0.01 -0.04 0.89 0.72 1okyA1 LEU 254 H -0.30 0.28 -0.41 -0.55 8.37 7.39 1okyA1 LEU 254 HA -0.31 0.12 0.66 -0.75 4.35 4.07 1okyA1 LEU 254 HB2 -0.31 0.11 0.09 -0.04 1.64 1.49 1okyA1 LEU 254 HB3 -0.31 -0.06 0.06 -0.04 1.64 1.30 1okyA1 LEU 254 HG -0.49 0.09 -0.16 -0.04 1.64 1.04 1okyA1 LEU 254 HD13 -0.37 -0.02 -0.05 -0.04 0.93 0.45 1okyA1 LEU 254 HD23 -1.06 -0.00 -0.08 -0.04 0.89 -0.30 1okyA1 THR 255 H -0.18 0.19 -0.24 -0.55 8.28 7.50 1okyA1 THR 255 HA -0.10 0.21 0.97 -0.75 4.39 4.70 1okyA1 THR 255 HB -0.11 -0.17 0.24 -0.04 4.32 4.24 1okyA1 THR 255 HG23 -0.07 -0.00 -0.06 -0.04 1.22 1.05 1okyA1 GLU 256 H -0.09 0.08 0.19 -0.55 8.60 8.23 1okyA1 GLU 256 HA -0.06 0.06 0.36 -0.75 4.29 3.90 1okyA1 GLU 256 HB2 -0.06 0.03 -0.03 -0.04 2.09 1.99 1okyA1 GLU 256 HB3 -0.05 -0.03 0.11 -0.04 1.99 1.99 1okyA1 GLU 256 HG2 -0.09 0.06 0.19 -0.04 2.34 2.46 1okyA1 GLU 256 HG3 -0.06 -0.06 0.03 -0.04 2.34 2.21 1okyA1 LYS 257 H -0.10 0.07 -1.07 -0.55 8.42 6.77 1okyA1 LYS 257 HA -0.09 0.17 0.29 -0.75 4.32 3.93 1okyA1 LYS 257 HB2 -0.05 0.01 0.16 -0.04 1.87 1.96 1okyA1 LYS 257 HB3 -0.06 0.02 0.00 -0.04 1.79 1.70 1okyA1 LYS 257 HG2 -0.04 -0.03 -0.60 -0.04 1.46 0.74 1okyA1 LYS 257 HG3 -0.04 0.00 0.20 -0.04 1.46 1.59 1okyA1 LYS 257 HD2 -0.04 -0.01 -0.02 -0.04 1.69 1.58 1okyA1 LYS 257 HD3 -0.03 -0.08 -0.01 -0.04 1.68 1.53 1okyA1 LYS 257 HE2 -0.02 -0.02 0.06 -0.04 2.99 2.97 1okyA1 LYS 257 HE3 -0.03 0.07 0.05 -0.04 2.99 3.04 1okyA1 SER 258 H -0.08 0.20 -0.07 -0.55 8.46 7.96 1okyA1 SER 258 HA -0.03 0.18 0.48 -0.75 4.49 4.36 1okyA1 SER 258 HB2 -0.03 -0.09 0.00 -0.04 3.95 3.79 1okyA1 SER 258 HB3 -0.03 0.18 -0.06 -0.04 3.93 3.98 1okyA1 ALA 259 H -0.02 0.35 0.24 -0.55 8.40 8.42 1okyA1 ALA 259 HA -0.04 -0.08 0.66 -0.75 4.34 4.13 1okyA1 ALA 259 HB3 0.01 0.02 -0.06 -0.04 1.41 1.34 1okyA1 CYS 260 H -0.01 0.10 0.21 -0.55 8.50 8.25 1okyA1 CYS 260 HA -0.02 0.28 0.63 -0.75 4.58 4.72 1okyA1 CYS 260 HB2 -0.04 -0.09 0.19 -0.04 2.97 3.00 1okyA1 CYS 260 HB3 -0.02 0.21 -0.13 -0.04 2.97 2.99 1okyA1 LYS 261 H -0.09 0.24 0.15 -0.55 8.42 8.17 1okyA1 LYS 261 HA -0.28 0.10 0.39 -0.75 4.32 3.78 1okyA1 LYS 261 HB2 -0.14 -0.08 0.14 -0.04 1.87 1.75 1okyA1 LYS 261 HB3 -0.53 0.07 0.05 -0.04 1.79 1.34 1okyA1 LYS 261 HG2 -0.40 0.09 0.03 -0.04 1.46 1.13 1okyA1 LYS 261 HG3 -0.15 -0.02 0.11 -0.04 1.46 1.36 1okyA1 LYS 261 HD2 -0.07 -0.08 0.06 -0.04 1.69 1.56 1okyA1 LYS 261 HD3 -0.13 0.02 0.05 -0.04 1.68 1.57 1okyA1 LYS 261 HE2 -0.05 0.04 0.09 -0.04 2.99 3.02 1okyA1 LYS 261 HE3 -0.05 -0.03 0.03 -0.04 2.99 2.90 1okyA1 SER 262 H -0.02 0.09 -0.19 -0.55 8.46 7.79 1okyA1 SER 262 HA 0.08 0.09 0.36 -0.75 4.49 4.26 1okyA1 SER 262 HB2 0.02 -0.09 0.06 -0.04 3.95 3.90 1okyA1 SER 262 HB3 0.07 0.09 0.06 -0.04 3.93 4.11 1okyA1 SER 263 H 0.04 0.35 -0.31 -0.55 8.46 8.00 1okyA1 SER 263 HA 0.09 0.06 0.48 -0.75 4.49 4.35 1okyA1 SER 263 HB2 0.07 0.15 0.17 -0.04 3.95 4.30 1okyA1 SER 263 HB3 0.05 0.06 0.07 -0.04 3.93 4.08 1okyA1 ASP 264 H 0.17 0.36 -0.08 -0.55 8.40 8.31 1okyA1 ASP 264 HA 0.21 -0.00 0.48 -0.75 4.63 4.57 1okyA1 ASP 264 HB2 0.45 0.21 0.17 -0.04 2.71 3.51 1okyA1 ASP 264 HB3 0.25 0.00 0.04 -0.04 2.70 2.95 1okyA1 LEU 265 H 0.22 0.27 -0.19 -0.55 8.37 8.12 1okyA1 LEU 265 HA 0.15 0.00 0.35 -0.75 4.35 4.10 1okyA1 LEU 265 HB2 0.14 0.13 0.15 -0.04 1.64 2.02 1okyA1 LEU 265 HB3 0.09 0.09 0.02 -0.04 1.64 1.80 1okyA1 LEU 265 HG 0.22 0.00 -0.08 -0.04 1.64 1.74 1okyA1 LEU 265 HD13 -0.01 0.05 -0.33 -0.04 0.93 0.60 1okyA1 LEU 265 HD23 0.07 0.01 -0.06 -0.04 0.89 0.88 1okyA1 TRP 266 H 0.33 0.41 -0.27 -0.55 7.97 7.88 1okyA1 TRP 266 HA 0.04 0.13 0.44 -0.75 4.62 4.49 1okyA1 TRP 266 HB2 0.01 0.01 0.13 -0.04 3.23 3.34 1okyA1 TRP 266 HB3 0.03 0.14 0.22 -0.04 3.23 3.59 1okyA1 TRP 266 HD1 0.06 0.13 -0.42 -0.04 7.22 6.95 1okyA1 TRP 266 HE1 -0.05 0.08 -0.26 -0.04 10.20 9.93 1okyA1 TRP 266 HE3 -0.01 0.10 0.04 -0.04 7.59 7.68 1okyA1 TRP 266 HZ2 -0.66 0.02 -0.04 -0.04 7.44 6.71 1okyA1 TRP 266 HZ3 -0.02 -0.03 -0.43 -0.04 7.13 6.61 1okyA1 TRP 266 HH2 -0.16 0.07 -0.06 -0.04 7.19 7.00 1okyA1 ALA 267 H 0.36 0.41 -0.06 -0.55 8.40 8.56 1okyA1 ALA 267 HA 0.36 0.08 0.39 -0.75 4.34 4.42 1okyA1 ALA 267 HB3 0.19 0.05 0.13 -0.04 1.41 1.75 1okyA1 LEU 268 H 0.12 0.47 -0.39 -0.55 8.37 8.03 1okyA1 LEU 268 HA 0.06 -0.06 0.35 -0.75 4.35 3.95 1okyA1 LEU 268 HB2 0.10 -0.04 0.04 -0.04 1.64 1.70 1okyA1 LEU 268 HB3 0.08 0.31 0.16 -0.04 1.64 2.16 1okyA1 LEU 268 HG 0.09 -0.02 -0.24 -0.04 1.64 1.43 1okyA1 LEU 268 HD13 0.11 -0.02 -0.05 -0.04 0.93 0.93 1okyA1 LEU 268 HD23 0.14 0.01 -0.05 -0.04 0.89 0.95 1okyA1 GLY 269 H -0.05 0.52 -0.15 -0.55 8.43 8.20 1okyA1 GLY 269 HA2 -0.06 -0.05 0.36 -0.51 4.01 3.75 1okyA1 GLY 269 HA3 -0.23 0.09 0.30 -0.51 4.01 3.66 1okyA1 CYS 270 H -0.16 0.49 -0.25 -0.55 8.50 8.03 1okyA1 CYS 270 HA -0.21 0.02 0.45 -0.75 4.58 4.09 1okyA1 CYS 270 HB2 0.27 0.12 0.17 -0.04 2.97 3.48 1okyA1 CYS 270 HB3 0.06 -0.08 0.04 -0.04 2.97 2.95 1okyA1 ILE 271 H 0.09 0.69 -0.05 -0.55 8.25 8.43 1okyA1 ILE 271 HA 0.12 -0.03 0.36 -0.75 4.18 3.89 1okyA1 ILE 271 HB 0.04 0.11 0.14 -0.04 1.89 2.14 1okyA1 ILE 271 HG12 -0.05 -0.13 -0.02 -0.04 1.49 1.26 1okyA1 ILE 271 HG13 0.07 0.38 0.05 -0.04 1.21 1.66 1okyA1 ILE 271 HG23 -0.01 -0.03 -0.17 -0.04 0.93 0.67 1okyA1 ILE 271 HD13 -0.08 -0.04 -0.28 -0.04 0.88 0.44 1okyA1 ILE 272 H 0.06 0.81 -0.06 -0.55 8.25 8.50 1okyA1 ILE 272 HA 0.05 -0.02 0.35 -0.75 4.18 3.81 1okyA1 ILE 272 HB 0.06 0.14 0.11 -0.04 1.89 2.16 1okyA1 ILE 272 HG12 0.11 -0.08 -0.01 -0.04 1.49 1.47 1okyA1 ILE 272 HG13 0.07 0.21 0.03 -0.04 1.21 1.49 1okyA1 ILE 272 HG23 -0.02 -0.02 -0.15 -0.04 0.93 0.70 1okyA1 ILE 272 HD13 0.05 -0.02 -0.13 -0.04 0.88 0.74 1okyA1 TYR 273 H 0.18 0.55 -0.20 -0.55 8.29 8.28 1okyA1 TYR 273 HA 0.45 -0.07 0.38 -0.75 4.56 4.57 1okyA1 TYR 273 HB2 -0.07 0.02 0.15 -0.04 3.06 3.12 1okyA1 TYR 273 HB3 -0.10 0.19 0.21 -0.04 2.98 3.24 1okyA1 TYR 273 HD2 -0.23 0.07 -0.21 -0.04 7.15 6.75 1okyA1 TYR 273 HE2 -0.47 0.05 -0.23 -0.04 6.85 6.16 1okyA1 GLN 274 H 0.18 0.49 -0.29 -0.55 8.47 8.30 1okyA1 GLN 274 HA 0.13 0.22 0.31 -0.75 4.36 4.26 1okyA1 GLN 274 HB2 0.16 0.01 -0.11 -0.04 2.15 2.16 1okyA1 GLN 274 HB3 0.08 0.07 0.03 -0.04 2.02 2.15 1okyA1 GLN 274 HG2 0.02 0.02 -0.30 -0.04 2.40 2.09 1okyA1 GLN 274 HG3 0.08 -0.07 -0.45 -0.04 2.39 1.91 1okyA1 GLN 274 HE21 0.15 -0.11 -0.05 -0.04 6.97 6.92 1okyA1 GLN 274 HE22 0.07 0.13 -0.10 -0.04 7.69 7.75 1okyA1 LEU 275 H -0.03 0.49 -0.22 -0.55 8.37 8.06 1okyA1 LEU 275 HA -0.37 0.04 0.43 -0.75 4.35 3.70 1okyA1 LEU 275 HB2 -0.07 0.17 0.18 -0.04 1.64 1.88 1okyA1 LEU 275 HB3 -0.23 -0.10 -0.01 -0.04 1.64 1.26 1okyA1 LEU 275 HG -0.14 0.17 -0.04 -0.04 1.64 1.58 1okyA1 LEU 275 HD13 0.02 -0.03 -0.07 -0.04 0.93 0.80 1okyA1 LEU 275 HD23 -0.87 -0.02 -0.08 -0.04 0.89 -0.12 1okyA1 VAL 276 H -0.13 0.38 -0.12 -0.55 8.24 7.83 1okyA1 VAL 276 HA -0.10 0.19 0.71 -0.75 4.13 4.18 1okyA1 VAL 276 HB -0.98 0.07 0.10 -0.04 2.12 1.26 1okyA1 VAL 276 HG13 -1.23 -0.03 -0.02 -0.04 0.97 -0.35 1okyA1 VAL 276 HG23 -0.11 0.03 -0.00 -0.04 0.95 0.83 1okyA1 ALA 277 H -0.21 0.60 0.09 -0.55 8.40 8.34 1okyA1 ALA 277 HA -0.16 0.09 0.77 -0.75 4.34 4.29 1okyA1 ALA 277 HB3 -0.23 0.01 0.12 -0.04 1.41 1.28 1okyA1 GLY 278 H -0.06 0.34 -0.14 -0.55 8.43 8.02 1okyA1 GLY 278 HA2 0.00 0.15 0.43 -0.51 4.01 4.08 1okyA1 GLY 278 HA3 0.00 0.13 0.72 -0.51 4.01 4.35 1okyA1 LEU 279 H 0.05 0.15 -0.23 -0.55 8.37 7.80 1okyA1 LEU 279 HA 0.06 0.11 0.72 -0.75 4.35 4.48 1okyA1 LEU 279 HB2 0.08 -0.00 -0.10 -0.04 1.64 1.58 1okyA1 LEU 279 HB3 0.04 0.01 0.02 -0.04 1.64 1.67 1okyA1 LEU 279 HG 0.03 0.05 -0.52 -0.04 1.64 1.16 1okyA1 LEU 279 HD13 0.03 -0.02 -0.08 -0.04 0.93 0.82 1okyA1 LEU 279 HD23 0.03 -0.01 0.02 -0.04 0.89 0.89 1okyA1 PRO 280 HA 0.04 0.13 0.43 -0.51 4.44 4.53 1okyA1 PRO 280 HB2 -0.21 0.07 -0.02 -0.04 2.28 2.08 1okyA1 PRO 280 HB3 -0.11 -0.04 0.04 -0.04 2.02 1.86 1okyA1 PRO 280 HG2 -0.05 0.05 -0.08 -0.04 2.03 1.91 1okyA1 PRO 280 HG3 -0.04 -0.05 0.02 -0.04 2.03 1.92 1okyA1 PRO 280 HD2 0.03 0.10 0.18 -0.04 3.68 3.95 1okyA1 PRO 280 HD3 0.07 0.09 0.09 -0.04 3.65 3.86 1okyA1 PRO 281 HA -0.94 0.12 0.44 -0.51 4.44 3.54 1okyA1 PRO 281 HB2 -1.94 0.03 -0.02 -0.04 2.28 0.31 1okyA1 PRO 281 HB3 -1.90 0.01 0.01 -0.04 2.02 0.10 1okyA1 PRO 281 HG2 -0.73 0.02 0.07 -0.04 2.03 1.34 1okyA1 PRO 281 HG3 -1.17 0.04 0.09 -0.04 2.03 0.95 1okyA1 PRO 281 HD2 -0.31 0.12 0.20 -0.04 3.68 3.65 1okyA1 PRO 281 HD3 -0.18 0.15 0.26 -0.04 3.65 3.85 1okyA1 PHE 282 H -0.26 0.16 -0.04 -0.55 8.34 7.64 1okyA1 PHE 282 HA -0.09 0.20 0.86 -0.75 4.62 4.84 1okyA1 PHE 282 HB2 -0.08 0.01 0.13 -0.04 3.15 3.16 1okyA1 PHE 282 HB3 -0.04 -0.00 -0.02 -0.04 3.06 2.96 1okyA1 PHE 282 HD2 -0.06 0.11 -0.11 -0.04 7.28 7.18 1okyA1 PHE 282 HE2 -0.17 -0.03 -0.24 -0.04 7.38 6.90 1okyA1 PHE 282 HZ -0.45 0.02 -0.12 -0.04 7.32 6.73 1okyA1 ARG 283 H 0.00 0.32 0.15 -0.55 8.46 8.38 1okyA1 ARG 283 HA -0.01 0.10 0.84 -0.75 4.34 4.52 1okyA1 ARG 283 HB2 -0.01 -0.00 -0.04 -0.04 1.90 1.81 1okyA1 ARG 283 HB3 -0.01 -0.05 -0.02 -0.04 1.80 1.69 1okyA1 ARG 283 HG2 -0.04 0.01 -0.40 -0.04 1.67 1.21 1okyA1 ARG 283 HG3 -0.06 0.10 -0.55 -0.04 1.67 1.12 1okyA1 ARG 283 HD2 -0.00 -0.08 -0.08 -0.04 3.22 3.02 1okyA1 ARG 283 HD3 0.00 0.10 -0.12 -0.04 3.22 3.16 1okyA1 ALA 284 H -0.02 0.31 0.13 -0.55 8.40 8.28 1okyA1 ALA 284 HA -0.00 0.13 0.41 -0.75 4.34 4.12 1okyA1 ALA 284 HB3 -0.01 0.03 -0.14 -0.04 1.41 1.25 1okyA1 GLY 285 H -0.01 0.15 0.12 -0.55 8.43 8.15 1okyA1 GLY 285 HA2 -0.01 0.11 0.38 -0.51 4.01 3.98 1okyA1 GLY 285 HA3 -0.01 0.02 0.33 -0.51 4.01 3.85 1okyA1 ASN 286 H -0.03 0.08 -0.13 -0.55 8.53 7.90 1okyA1 ASN 286 HA -0.05 0.27 0.65 -0.75 4.76 4.88 1okyA1 ASN 286 HB2 -0.03 -0.07 0.16 -0.04 2.88 2.89 1okyA1 ASN 286 HB3 -0.02 0.19 -0.12 -0.04 2.79 2.80 1okyA1 ASN 286 HD21 0.04 0.05 -0.05 -0.04 7.03 7.03 1okyA1 ASN 286 HD22 0.00 0.11 -0.11 -0.04 7.74 7.70 1okyA1 GLU 287 H -0.12 0.22 0.14 -0.55 8.60 8.30 1okyA1 GLU 287 HA -0.42 0.11 0.33 -0.75 4.29 3.55 1okyA1 GLU 287 HB2 -0.23 -0.02 0.13 -0.04 2.09 1.93 1okyA1 GLU 287 HB3 -0.69 0.09 0.04 -0.04 1.99 1.38 1okyA1 GLU 287 HG2 -0.15 -0.01 0.09 -0.04 2.34 2.24 1okyA1 GLU 287 HG3 -0.09 0.02 0.12 -0.04 2.34 2.35 1okyA1 TYR 288 H -0.05 0.10 -0.12 -0.55 8.29 7.67 1okyA1 TYR 288 HA -0.12 0.13 0.34 -0.75 4.56 4.16 1okyA1 TYR 288 HB2 -0.05 0.03 0.08 -0.04 3.06 3.08 1okyA1 TYR 288 HB3 -0.06 -0.06 0.02 -0.04 2.98 2.83 1okyA1 TYR 288 HD2 0.02 -0.02 -0.09 -0.04 7.15 7.02 1okyA1 TYR 288 HE2 0.01 0.03 -0.04 -0.04 6.85 6.82 1okyA1 LEU 289 H 0.00 0.05 -0.28 -0.55 8.37 7.59 1okyA1 LEU 289 HA -0.10 0.09 0.40 -0.75 4.35 4.00 1okyA1 LEU 289 HB2 -0.02 -0.13 0.09 -0.04 1.64 1.54 1okyA1 LEU 289 HB3 -0.02 0.08 -0.07 -0.04 1.64 1.59 1okyA1 LEU 289 HG 0.02 0.08 0.04 -0.04 1.64 1.74 1okyA1 LEU 289 HD13 0.14 0.01 -0.04 -0.04 0.93 1.00 1okyA1 LEU 289 HD23 0.03 -0.04 0.03 -0.04 0.89 0.87 1okyA1 ILE 290 H -0.18 0.42 -0.26 -0.55 8.25 7.67 1okyA1 ILE 290 HA -0.03 0.04 0.21 -0.75 4.18 3.64 1okyA1 ILE 290 HB -0.36 0.13 0.12 -0.04 1.89 1.74 1okyA1 ILE 290 HG12 -0.04 0.01 -0.19 -0.04 1.49 1.23 1okyA1 ILE 290 HG13 -0.10 0.00 -0.14 -0.04 1.21 0.93 1okyA1 ILE 290 HG23 0.01 -0.00 -0.32 -0.04 0.93 0.57 1okyA1 ILE 290 HD13 -0.10 -0.03 -0.20 -0.04 0.88 0.50 1okyA1 PHE 291 H -0.32 0.56 -0.10 -0.55 8.34 7.93 1okyA1 PHE 291 HA -0.19 0.06 0.34 -0.75 4.62 4.07 1okyA1 PHE 291 HB2 -0.24 0.07 0.10 -0.04 3.15 3.04 1okyA1 PHE 291 HB3 -0.18 0.00 0.01 -0.04 3.06 2.84 1okyA1 PHE 291 HD2 -0.09 0.00 -0.10 -0.04 7.28 7.05 1okyA1 PHE 291 HE2 -0.06 -0.00 -0.02 -0.04 7.38 7.26 1okyA1 PHE 291 HZ -0.06 -0.03 -0.02 -0.04 7.32 7.17 1okyA1 GLN 292 H -0.19 0.40 -0.30 -0.55 8.47 7.83 1okyA1 GLN 292 HA -0.15 0.01 0.36 -0.75 4.36 3.83 1okyA1 GLN 292 HB2 -0.16 0.13 0.21 -0.04 2.15 2.29 1okyA1 GLN 292 HB3 -0.09 -0.03 -0.03 -0.04 2.02 1.83 1okyA1 GLN 292 HG2 -0.26 -0.01 0.02 -0.04 2.40 2.10 1okyA1 GLN 292 HG3 -0.76 0.09 0.01 -0.04 2.39 1.69 1okyA1 GLN 292 HE21 0.07 -0.03 -0.02 -0.04 6.97 6.95 1okyA1 GLN 292 HE22 -0.01 0.02 -0.02 -0.04 7.69 7.64 1okyA1 LYS 293 H -0.03 0.49 -0.14 -0.55 8.42 8.19 1okyA1 LYS 293 HA 0.05 -0.02 0.39 -0.75 4.32 3.99 1okyA1 LYS 293 HB2 0.12 0.09 0.11 -0.04 1.87 2.16 1okyA1 LYS 293 HB3 0.27 0.19 0.10 -0.04 1.79 2.32 1okyA1 LYS 293 HG2 0.05 -0.07 0.04 -0.04 1.46 1.44 1okyA1 LYS 293 HG3 0.02 0.11 0.07 -0.04 1.46 1.62 1okyA1 LYS 293 HD2 0.06 -0.03 -0.07 -0.04 1.69 1.61 1okyA1 LYS 293 HD3 0.09 0.13 0.09 -0.04 1.68 1.95 1okyA1 LYS 293 HE2 0.03 -0.04 0.02 -0.04 2.99 2.95 1okyA1 LYS 293 HE3 0.02 -0.13 0.01 -0.04 2.99 2.84 1okyA1 ILE 294 H -0.12 0.49 -0.20 -0.55 8.25 7.87 1okyA1 ILE 294 HA -0.79 0.04 0.40 -0.75 4.18 3.08 1okyA1 ILE 294 HB -0.21 0.05 0.12 -0.04 1.89 1.81 1okyA1 ILE 294 HG12 -0.89 -0.02 -0.03 -0.04 1.49 0.52 1okyA1 ILE 294 HG13 -0.33 0.07 -0.00 -0.04 1.21 0.91 1okyA1 ILE 294 HG23 -0.49 -0.00 -0.25 -0.04 0.93 0.14 1okyA1 ILE 294 HD13 -0.03 0.02 -0.13 -0.04 0.88 0.70 1okyA1 ILE 295 H -0.14 0.60 -0.05 -0.55 8.25 8.11 1okyA1 ILE 295 HA -0.15 0.01 0.41 -0.75 4.18 3.70 1okyA1 ILE 295 HB -0.10 -0.07 0.11 -0.04 1.89 1.79 1okyA1 ILE 295 HG12 -0.10 0.26 0.16 -0.04 1.49 1.78 1okyA1 ILE 295 HG13 -0.06 0.02 -0.21 -0.04 1.21 0.91 1okyA1 ILE 295 HG23 -0.18 0.02 0.03 -0.04 0.93 0.75 1okyA1 ILE 295 HD13 -0.08 -0.04 -0.04 -0.04 0.88 0.67 1okyA1 LYS 296 H -0.02 0.25 -0.64 -0.55 8.42 7.46 1okyA1 LYS 296 HA 0.02 0.12 0.83 -0.75 4.32 4.54 1okyA1 LYS 296 HB2 0.03 0.06 0.06 -0.04 1.87 1.97 1okyA1 LYS 296 HB3 0.03 -0.07 0.07 -0.04 1.79 1.78 1okyA1 LYS 296 HG2 -0.00 -0.02 -0.04 -0.04 1.46 1.35 1okyA1 LYS 296 HG3 -0.02 0.10 -0.09 -0.04 1.46 1.41 1okyA1 LYS 296 HD2 -0.00 -0.02 -0.08 -0.04 1.69 1.54 1okyA1 LYS 296 HD3 0.01 -0.03 -0.02 -0.04 1.68 1.60 1okyA1 LYS 296 HE2 -0.00 0.00 -0.02 -0.04 2.99 2.93 1okyA1 LYS 296 HE3 -0.01 -0.02 -0.03 -0.04 2.99 2.89 1okyA1 LEU 297 H 0.07 0.34 -0.26 -0.55 8.37 7.97 1okyA1 LEU 297 HA 0.38 0.03 0.30 -0.75 4.35 4.31 1okyA1 LEU 297 HB2 0.18 -0.07 -0.17 -0.04 1.64 1.54 1okyA1 LEU 297 HB3 0.16 0.13 0.12 -0.04 1.64 2.01 1okyA1 LEU 297 HG 0.35 -0.02 0.15 -0.04 1.64 2.09 1okyA1 LEU 297 HD13 0.39 0.03 -0.05 -0.04 0.93 1.26 1okyA1 LEU 297 HD23 0.17 -0.03 0.06 -0.04 0.89 1.05 1okyA1 GLU 298 H 0.26 0.64 -0.03 -0.55 8.60 8.91 1okyA1 GLU 298 HA 0.10 0.15 0.75 -0.75 4.29 4.53 1okyA1 GLU 298 HB2 0.08 0.01 -0.02 -0.04 2.09 2.12 1okyA1 GLU 298 HB3 0.14 -0.10 0.20 -0.04 1.99 2.19 1okyA1 GLU 298 HG2 0.04 0.02 -0.21 -0.04 2.34 2.15 1okyA1 GLU 298 HG3 0.03 0.01 -0.03 -0.04 2.34 2.31 1okyA1 TYR 299 H -0.09 0.47 0.26 -0.55 8.29 8.38 1okyA1 TYR 299 HA -0.21 0.06 0.45 -0.75 4.56 4.11 1okyA1 TYR 299 HB2 -0.74 0.14 0.08 -0.04 3.06 2.50 1okyA1 TYR 299 HB3 -0.79 0.05 -0.43 -0.04 2.98 1.77 1okyA1 TYR 299 HD2 -0.52 0.03 -0.30 -0.04 7.15 6.31 1okyA1 TYR 299 HE2 -0.70 0.01 -0.10 -0.04 6.85 6.02 1okyA1 ASP 300 H -0.22 0.31 0.19 -0.55 8.40 8.13 1okyA1 ASP 300 HA -0.60 0.14 0.69 -0.75 4.63 4.10 1okyA1 ASP 300 HB2 -0.09 0.03 0.03 -0.04 2.71 2.64 1okyA1 ASP 300 HB3 -0.18 0.08 -0.05 -0.04 2.70 2.51 1okyA1 PHE 301 H 0.08 0.13 0.14 -0.55 8.34 8.13 1okyA1 PHE 301 HA -0.05 0.24 0.85 -0.75 4.62 4.90 1okyA1 PHE 301 HB2 -0.18 -0.04 0.05 -0.04 3.15 2.94 1okyA1 PHE 301 HB3 -0.36 0.07 0.05 -0.04 3.06 2.77 1okyA1 PHE 301 HD2 -1.17 -0.01 0.02 -0.04 7.28 6.07 1okyA1 PHE 301 HE2 -0.31 0.01 -0.03 -0.04 7.38 7.01 1okyA1 PHE 301 HZ -0.00 0.02 -0.08 -0.04 7.32 7.21 1okyA1 PRO 302 HA 0.04 0.09 0.53 -0.51 4.44 4.59 1okyA1 PRO 302 HB2 0.02 -0.08 0.08 -0.04 2.28 2.26 1okyA1 PRO 302 HB3 0.03 0.12 0.13 -0.04 2.02 2.26 1okyA1 PRO 302 HG2 0.18 -0.14 0.08 -0.04 2.03 2.11 1okyA1 PRO 302 HG3 0.04 0.17 0.10 -0.04 2.03 2.30 1okyA1 PRO 302 HD2 0.16 0.07 0.26 -0.04 3.68 4.13 1okyA1 PRO 302 HD3 0.04 0.26 0.21 -0.04 3.65 4.12 1okyA1 GLU 303 H 0.02 0.15 0.17 -0.55 8.60 8.39 1okyA1 GLU 303 HA 0.03 0.14 0.34 -0.75 4.29 4.04 1okyA1 GLU 303 HB2 0.01 0.00 0.16 -0.04 2.09 2.22 1okyA1 GLU 303 HB3 0.01 0.00 0.03 -0.04 1.99 1.99 1okyA1 GLU 303 HG2 0.01 -0.02 0.04 -0.04 2.34 2.33 1okyA1 GLU 303 HG3 0.01 0.03 0.16 -0.04 2.34 2.50 1okyA1 LYS 304 H 0.01 0.02 -0.58 -0.55 8.42 7.31 1okyA1 LYS 304 HA -0.03 0.17 0.68 -0.75 4.32 4.39 1okyA1 PHE 305 H 0.11 0.40 -0.23 -0.55 8.34 8.06 1okyA1 PHE 305 HA -0.40 -0.01 0.33 -0.75 4.62 3.79 1okyA1 PHE 305 HB2 -0.05 0.20 0.11 -0.04 3.15 3.37 1okyA1 PHE 305 HB3 -0.12 -0.04 -0.03 -0.04 3.06 2.83 1okyA1 PHE 305 HD2 -0.16 0.04 -0.12 -0.04 7.28 7.00 1okyA1 PHE 305 HE2 -0.42 0.03 -0.19 -0.04 7.38 6.75 1okyA1 PHE 305 HZ -0.05 -0.01 -0.06 -0.04 7.32 7.15 1okyA1 PHE 306 H -1.02 0.13 0.18 -0.55 8.34 7.07 1okyA1 PHE 306 HA 0.02 0.14 0.42 -0.75 4.62 4.44 1okyA1 PHE 306 HB2 -0.03 -0.13 0.16 -0.04 3.15 3.11 1okyA1 PHE 306 HB3 0.08 -0.03 0.12 -0.04 3.06 3.19 1okyA1 PHE 306 HD2 -0.07 -0.00 0.07 -0.04 7.28 7.23 1okyA1 PHE 306 HE2 -0.03 0.11 -0.02 -0.04 7.38 7.39 1okyA1 PHE 306 HZ -0.02 0.04 0.06 -0.04 7.32 7.37 1okyA1 PRO 307 HA 0.04 0.13 0.43 -0.51 4.44 4.53 1okyA1 PRO 307 HB2 0.08 -0.06 0.12 -0.04 2.28 2.38 1okyA1 PRO 307 HB3 0.04 0.06 0.09 -0.04 2.02 2.16 1okyA1 PRO 307 HG2 0.07 0.03 0.10 -0.04 2.03 2.18 1okyA1 PRO 307 HG3 0.05 0.15 0.12 -0.04 2.03 2.31 1okyA1 PRO 307 HD2 0.17 0.01 0.23 -0.04 3.68 4.05 1okyA1 PRO 307 HD3 0.15 0.25 0.21 -0.04 3.65 4.23 1okyA1 LYS 308 H 0.17 0.16 -0.09 -0.55 8.42 8.10 1okyA1 LYS 308 HA 0.15 0.12 0.50 -0.75 4.32 4.33 1okyA1 LYS 308 HB2 0.30 0.02 0.04 -0.04 1.87 2.20 1okyA1 LYS 308 HB3 0.34 -0.04 -0.05 -0.04 1.79 2.00 1okyA1 LYS 308 HG2 0.10 0.02 -0.02 -0.04 1.46 1.51 1okyA1 LYS 308 HG3 0.10 -0.03 -0.01 -0.04 1.46 1.48 1okyA1 LYS 308 HD2 0.08 0.01 -0.04 -0.04 1.69 1.70 1okyA1 LYS 308 HD3 0.08 0.06 -0.23 -0.04 1.68 1.55 1okyA1 LYS 308 HE2 0.03 0.01 -0.02 -0.04 2.99 2.96 1okyA1 LYS 308 HE3 0.04 -0.02 -0.01 -0.04 2.99 2.96 1okyA1 ALA 309 H 0.15 0.15 -0.30 -0.55 8.40 7.86 1okyA1 ALA 309 HA -0.82 0.06 0.46 -0.75 4.34 3.28 1okyA1 ALA 309 HB3 -0.17 0.05 0.03 -0.04 1.41 1.28 1okyA1 ARG 310 H 0.16 0.59 -0.17 -0.55 8.46 8.48 1okyA1 ARG 310 HA -0.29 0.02 0.33 -0.75 4.34 3.66 1okyA1 ARG 310 HB2 -0.31 0.02 -0.06 -0.04 1.90 1.51 1okyA1 ARG 310 HB3 -0.15 0.12 0.11 -0.04 1.80 1.83 1okyA1 ARG 310 HG2 -0.52 0.00 -0.28 -0.04 1.67 0.83 1okyA1 ARG 310 HG3 -1.89 -0.05 -0.04 -0.04 1.67 -0.34 1okyA1 ARG 310 HD2 -0.82 0.01 -0.05 -0.04 3.22 2.32 1okyA1 ARG 310 HD3 -0.35 0.01 -0.04 -0.04 3.22 2.80 1okyA1 ASP 311 H -0.03 0.49 -0.18 -0.55 8.40 8.13 1okyA1 ASP 311 HA -0.04 0.04 0.37 -0.75 4.63 4.24 1okyA1 ASP 311 HB2 0.04 0.06 0.13 -0.04 2.71 2.89 1okyA1 ASP 311 HB3 0.18 0.04 0.14 -0.04 2.70 3.02 1okyA1 LEU 312 H -0.11 0.46 -0.23 -0.55 8.37 7.95 1okyA1 LEU 312 HA -0.36 0.02 0.41 -0.75 4.35 3.67 1okyA1 LEU 312 HB2 -1.01 -0.07 0.11 -0.04 1.64 0.62 1okyA1 LEU 312 HB3 -0.45 0.09 0.20 -0.04 1.64 1.45 1okyA1 LEU 312 HG -0.19 0.02 -0.27 -0.04 1.64 1.16 1okyA1 LEU 312 HD13 -0.18 -0.01 -0.02 -0.04 0.93 0.68 1okyA1 LEU 312 HD23 -0.38 -0.02 -0.07 -0.04 0.89 0.38 1okyA1 VAL 313 H -0.05 0.70 -0.07 -0.55 8.24 8.26 1okyA1 VAL 313 HA -0.02 -0.03 0.42 -0.75 4.13 3.75 1okyA1 VAL 313 HB 0.23 0.11 0.14 -0.04 2.12 2.57 1okyA1 VAL 313 HG13 0.12 -0.01 -0.13 -0.04 0.97 0.91 1okyA1 VAL 313 HG23 0.18 0.02 0.03 -0.04 0.95 1.14 1okyA1 GLU 314 H 0.04 0.58 -0.23 -0.55 8.60 8.44 1okyA1 GLU 314 HA 0.16 0.06 0.42 -0.75 4.29 4.18 1okyA1 GLU 314 HB2 0.02 0.11 0.10 -0.04 2.09 2.28 1okyA1 GLU 314 HB3 0.07 -0.05 0.05 -0.04 1.99 2.02 1okyA1 GLU 314 HG2 0.28 -0.03 0.03 -0.04 2.34 2.57 1okyA1 GLU 314 HG3 -0.05 0.26 0.06 -0.04 2.34 2.57 1okyA1 LYS 315 H 0.01 0.41 -0.44 -0.55 8.42 7.85 1okyA1 LYS 315 HA 0.05 0.12 0.66 -0.75 4.32 4.40 1okyA1 LYS 315 HB2 0.02 0.13 0.15 -0.04 1.87 2.13 1okyA1 LYS 315 HB3 0.05 -0.14 0.16 -0.04 1.79 1.83 1okyA1 LYS 315 HG2 0.07 -0.03 0.01 -0.04 1.46 1.46 1okyA1 LYS 315 HG3 0.07 0.14 -0.01 -0.04 1.46 1.62 1okyA1 LYS 315 HD2 0.22 -0.01 -0.04 -0.04 1.69 1.81 1okyA1 LYS 315 HD3 0.13 -0.05 0.00 -0.04 1.68 1.73 1okyA1 LYS 315 HE2 0.13 0.00 -0.05 -0.04 2.99 3.03 1okyA1 LYS 315 HE3 0.12 -0.05 -0.03 -0.04 2.99 2.99 1okyA1 LEU 316 H -0.01 0.36 -0.35 -0.55 8.37 7.82 1okyA1 LEU 316 HA 0.02 0.04 0.86 -0.75 4.35 4.52 1okyA1 LEU 316 HB2 -0.08 0.07 0.22 -0.04 1.64 1.81 1okyA1 LEU 316 HB3 -0.06 0.00 0.07 -0.04 1.64 1.61 1okyA1 LEU 316 HG -0.01 0.11 -0.09 -0.04 1.64 1.61 1okyA1 LEU 316 HD13 0.02 -0.03 -0.11 -0.04 0.93 0.76 1okyA1 LEU 316 HD23 0.03 -0.01 0.01 -0.04 0.89 0.88 1okyA1 LEU 317 H -0.12 0.65 0.11 -0.55 8.37 8.47 1okyA1 LEU 317 HA -0.73 0.06 0.61 -0.75 4.35 3.53 1okyA1 LEU 317 HB2 -0.18 0.05 0.17 -0.04 1.64 1.63 1okyA1 LEU 317 HB3 -0.55 -0.02 0.07 -0.04 1.64 1.11 1okyA1 LEU 317 HG -0.42 0.03 0.02 -0.04 1.64 1.23 1okyA1 LEU 317 HD13 -0.89 -0.00 -0.11 -0.04 0.93 -0.12 1okyA1 LEU 317 HD23 -1.39 -0.01 -0.10 -0.04 0.89 -0.66 1okyA1 VAL 318 H 0.20 0.52 -0.22 -0.55 8.24 8.19 1okyA1 VAL 318 HA 0.16 0.14 0.75 -0.75 4.13 4.42 1okyA1 VAL 318 HB 0.12 0.01 -0.21 -0.04 2.12 2.00 1okyA1 VAL 318 HG13 0.09 -0.06 -0.14 -0.04 0.97 0.81 1okyA1 VAL 318 HG23 0.07 0.02 -0.39 -0.04 0.95 0.61 1okyA1 LEU 319 H 0.17 0.19 0.05 -0.55 8.37 8.23 1okyA1 LEU 319 HA 0.11 0.07 0.33 -0.75 4.35 4.11 1okyA1 LEU 319 HB2 0.06 -0.07 0.09 -0.04 1.64 1.69 1okyA1 LEU 319 HB3 0.01 -0.02 -0.01 -0.04 1.64 1.58 1okyA1 LEU 319 HG 0.14 0.02 0.02 -0.04 1.64 1.78 1okyA1 LEU 319 HD13 0.04 0.01 -0.05 -0.04 0.93 0.89 1okyA1 LEU 319 HD23 0.07 0.00 -0.05 -0.04 0.89 0.88 1okyA1 ASP 320 H 0.07 0.10 -0.17 -0.55 8.40 7.85 1okyA1 ASP 320 HA 0.01 0.04 0.47 -0.75 4.63 4.40 1okyA1 ASP 320 HB2 0.03 0.06 0.06 -0.04 2.71 2.82 1okyA1 ASP 320 HB3 0.04 0.04 0.06 -0.04 2.70 2.79 1okyA1 ALA 321 H -0.00 0.18 0.23 -0.55 8.40 8.26 1okyA1 ALA 321 HA 0.06 0.21 0.34 -0.75 4.34 4.19 1okyA1 ALA 321 HB3 -0.01 -0.02 0.09 -0.04 1.41 1.43 1okyA1 THR 322 H 0.01 0.07 -0.37 -0.55 8.28 7.45 1okyA1 THR 322 HA 0.01 0.04 0.53 -0.75 4.39 4.22 1okyA1 THR 322 HB 0.01 0.02 0.11 -0.04 4.32 4.42 1okyA1 THR 322 HG23 -0.00 -0.01 -0.02 -0.04 1.22 1.15 1okyA1 LYS 323 H 0.04 0.47 -0.52 -0.55 8.42 7.86 1okyA1 LYS 323 HA 0.03 0.22 0.86 -0.75 4.32 4.67 1okyA1 LYS 323 HB2 0.05 0.05 -0.02 -0.04 1.87 1.91 1okyA1 LYS 323 HB3 0.04 0.02 0.11 -0.04 1.79 1.92 1okyA1 LYS 323 HG2 0.02 0.12 -0.31 -0.04 1.46 1.25 1okyA1 LYS 323 HG3 0.03 -0.15 -0.26 -0.04 1.46 1.04 1okyA1 LYS 323 HD2 0.03 -0.02 -0.04 -0.04 1.69 1.62 1okyA1 LYS 323 HD3 0.03 0.04 -0.03 -0.04 1.68 1.68 1okyA1 LYS 323 HE2 0.02 -0.06 -0.07 -0.04 2.99 2.84 1okyA1 LYS 323 HE3 0.02 0.00 -0.04 -0.04 2.99 2.93 1okyA1 ARG 324 H 0.04 0.10 -0.18 -0.55 8.46 7.87 1okyA1 ARG 324 HA 0.06 0.38 0.77 -0.75 4.34 4.79 1okyA1 ARG 324 HB2 0.06 -0.16 0.10 -0.04 1.90 1.86 1okyA1 ARG 324 HB3 0.07 0.08 0.06 -0.04 1.80 1.97 1okyA1 ARG 324 HG2 0.13 0.13 0.00 -0.04 1.67 1.90 1okyA1 ARG 324 HG3 0.11 -0.05 -0.05 -0.04 1.67 1.65 1okyA1 ARG 324 HD2 0.16 -0.19 0.06 -0.04 3.22 3.21 1okyA1 ARG 324 HD3 0.24 0.10 0.04 -0.04 3.22 3.56 1okyA1 LEU 325 H 0.03 0.58 0.22 -0.55 8.37 8.66 1okyA1 LEU 325 HA 0.01 0.01 0.39 -0.75 4.35 4.01 1okyA1 LEU 325 HB2 0.05 0.08 0.11 -0.04 1.64 1.85 1okyA1 LEU 325 HB3 0.03 -0.01 0.05 -0.04 1.64 1.67 1okyA1 LEU 325 HG 0.06 -0.08 -0.20 -0.04 1.64 1.38 1okyA1 LEU 325 HD13 0.07 0.01 -0.12 -0.04 0.93 0.84 1okyA1 LEU 325 HD23 0.16 0.02 -0.03 -0.04 0.89 1.00 1okyA1 GLY 326 H -0.06 0.23 0.10 -0.55 8.43 8.15 1okyA1 GLY 326 HA2 -0.32 0.10 0.13 -0.51 4.01 3.41 1okyA1 GLY 326 HA3 -0.28 0.16 0.72 -0.51 4.01 4.10 1okyA1 CYS 327 H -0.05 0.55 -0.18 -0.55 8.50 8.27 1okyA1 CYS 327 HA -0.04 0.09 0.47 -0.75 4.58 4.34 1okyA1 CYS 327 HB2 -0.01 -0.16 0.13 -0.04 2.97 2.90 1okyA1 CYS 327 HB3 0.00 0.10 0.06 -0.04 2.97 3.09 1okyA1 GLU 328 H -0.01 0.13 0.16 -0.55 8.60 8.34 1okyA1 GLU 328 HA 0.01 0.07 0.37 -0.75 4.29 3.98 1okyA1 GLU 328 HB2 -0.00 0.02 0.09 -0.04 2.09 2.15 1okyA1 GLU 328 HB3 0.00 0.09 0.09 -0.04 1.99 2.13 1okyA1 GLU 328 HG2 -0.00 -0.08 0.19 -0.04 2.34 2.41 1okyA1 GLU 328 HG3 -0.01 -0.02 0.12 -0.04 2.34 2.38 1okyA1 GLU 329 H -0.00 0.06 -0.11 -0.55 8.60 8.00 1okyA1 GLU 329 HA 0.00 0.09 0.40 -0.75 4.29 4.02 1okyA1 GLU 329 HB2 0.00 0.17 0.07 -0.04 2.09 2.29 1okyA1 GLU 329 HB3 0.00 0.05 0.12 -0.04 1.99 2.13 1okyA1 GLU 329 HG2 -0.00 0.01 0.06 -0.04 2.34 2.37 1okyA1 GLU 329 HG3 -0.00 0.03 0.05 -0.04 2.34 2.37 1okyA1 MET 330 H -0.01 0.21 -0.59 -0.55 8.47 7.53 1okyA1 MET 330 HA 0.01 0.18 0.73 -0.75 4.52 4.68 1okyA1 MET 330 HB2 -0.01 -0.02 0.00 -0.04 2.15 2.08 1okyA1 MET 330 HB3 0.00 -0.05 0.09 -0.04 2.03 2.04 1okyA1 MET 330 HG2 0.01 -0.01 -0.28 -0.04 2.63 2.31 1okyA1 MET 330 HG3 0.02 0.07 -0.56 -0.04 2.56 2.05 1okyA1 MET 330 HE3 0.03 0.00 -0.07 -0.04 2.10 2.02 1okyA1 GLU 331 H -0.00 0.43 -0.42 -0.55 8.60 8.07 1okyA1 GLU 331 HA 0.01 0.07 0.32 -0.75 4.29 3.93 1okyA1 GLU 331 HB2 0.01 0.17 0.15 -0.04 2.09 2.37 1okyA1 GLU 331 HB3 0.01 -0.08 0.17 -0.04 1.99 2.05 1okyA1 GLU 331 HG2 0.01 0.01 -0.50 -0.04 2.34 1.81 1okyA1 GLU 331 HG3 0.01 -0.04 -0.08 -0.04 2.34 2.18 1okyA1 GLY 332 H -0.02 0.41 -0.28 -0.55 8.43 8.00 1okyA1 GLY 332 HA2 -0.02 0.10 0.07 -0.51 4.01 3.66 1okyA1 GLY 332 HA3 0.04 0.00 0.36 -0.51 4.01 3.91 1okyA1 TYR 333 H 0.22 0.15 0.15 -0.55 8.29 8.25 1okyA1 TYR 333 HA -0.04 0.07 0.48 -0.75 4.56 4.32 1okyA1 TYR 333 HB2 -0.06 0.02 0.12 -0.04 3.06 3.10 1okyA1 TYR 333 HB3 -0.16 0.01 0.02 -0.04 2.98 2.80 1okyA1 TYR 333 HD2 -0.05 -0.02 0.03 -0.04 7.15 7.06 1okyA1 TYR 333 HE2 0.11 0.00 -0.04 -0.04 6.85 6.89 1okyA1 GLY 334 H 0.03 0.16 -0.17 -0.55 8.43 7.90 1okyA1 GLY 334 HA2 -0.06 0.03 0.34 -0.51 4.01 3.81 1okyA1 GLY 334 HA3 -0.01 0.10 0.27 -0.51 4.01 3.86 1okyA1 PRO 335 HA 0.04 0.05 0.38 -0.51 4.44 4.40 1okyA1 PRO 335 HB2 0.02 0.01 -0.01 -0.04 2.28 2.25 1okyA1 PRO 335 HB3 0.04 0.01 0.03 -0.04 2.02 2.05 1okyA1 PRO 335 HG2 0.01 0.29 0.04 -0.04 2.03 2.33 1okyA1 PRO 335 HG3 0.02 -0.03 0.00 -0.04 2.03 1.98 1okyA1 PRO 335 HD2 -0.02 0.35 -0.30 -0.04 3.68 3.68 1okyA1 PRO 335 HD3 0.00 0.06 0.03 -0.04 3.65 3.71 1okyA1 LEU 336 H -0.03 0.21 -0.39 -0.55 8.37 7.62 1okyA1 LEU 336 HA 0.14 0.03 0.30 -0.75 4.35 4.06 1okyA1 LEU 336 HB2 -0.07 -0.03 -0.15 -0.04 1.64 1.35 1okyA1 LEU 336 HB3 -0.09 0.07 0.09 -0.04 1.64 1.67 1okyA1 LEU 336 HG 0.10 -0.00 -0.26 -0.04 1.64 1.43 1okyA1 LEU 336 HD13 0.22 -0.00 -0.07 -0.04 0.93 1.04 1okyA1 LEU 336 HD23 -0.04 0.02 -0.07 -0.04 0.89 0.76 1okyA1 LYS 337 H -0.13 0.64 -0.05 -0.55 8.42 8.33 1okyA1 LYS 337 HA -0.20 0.00 0.41 -0.75 4.32 3.77 1okyA1 LYS 337 HB2 -0.49 0.11 0.09 -0.04 1.87 1.53 1okyA1 LYS 337 HB3 -1.44 -0.05 0.05 -0.04 1.79 0.31 1okyA1 LYS 337 HG2 -2.64 -0.05 -0.01 -0.04 1.46 -1.28 1okyA1 LYS 337 HG3 -0.61 -0.02 0.02 -0.04 1.46 0.80 1okyA1 LYS 337 HD2 -0.49 -0.06 -0.07 -0.04 1.69 1.04 1okyA1 LYS 337 HD3 -0.41 0.02 -0.13 -0.04 1.68 1.11 1okyA1 LYS 337 HE2 -1.05 0.02 -0.04 -0.04 2.99 1.89 1okyA1 LYS 337 HE3 -1.32 -0.02 -0.03 -0.04 2.99 1.58 1okyA1 ALA 338 H 0.08 0.30 -0.56 -0.55 8.40 7.68 1okyA1 ALA 338 HA 0.20 0.08 0.49 -0.75 4.34 4.35 1okyA1 ALA 338 HB3 0.08 -0.02 0.05 -0.04 1.41 1.48 1okyA1 HIS 339 H 0.41 0.40 -0.42 -0.55 8.41 8.26 1okyA1 HIS 339 HA 0.14 0.05 0.35 -0.75 4.63 4.41 1okyA1 HIS 339 HB2 0.22 0.16 0.17 -0.04 3.26 3.77 1okyA1 HIS 339 HB3 0.29 -0.07 0.05 -0.04 3.20 3.44 1okyA1 HIS 339 HD2 0.07 0.05 0.00 -0.04 6.97 7.05 1okyA1 HIS 339 HE1 0.03 0.10 0.09 -0.04 7.75 7.93 1okyA1 PRO 340 HA 0.03 0.12 0.43 -0.51 4.44 4.52 1okyA1 PRO 340 HB2 -0.10 -0.04 0.07 -0.04 2.28 2.17 1okyA1 PRO 340 HB3 -0.03 0.01 0.10 -0.04 2.02 2.06 1okyA1 PRO 340 HG2 -0.20 0.02 0.09 -0.04 2.03 1.89 1okyA1 PRO 340 HG3 -0.10 0.09 0.11 -0.04 2.03 2.09 1okyA1 PRO 340 HD2 -1.52 0.06 0.20 -0.04 3.68 2.38 1okyA1 PRO 340 HD3 -0.32 0.21 0.21 -0.04 3.65 3.70 1okyA1 PHE 341 H 0.72 0.15 -0.31 -0.55 8.34 8.34 1okyA1 PHE 341 HA -0.01 -0.02 0.33 -0.75 4.62 4.17 1okyA1 PHE 341 HB2 -0.00 0.06 -0.12 -0.04 3.15 3.04 1okyA1 PHE 341 HB3 -0.48 0.08 -0.08 -0.04 3.06 2.54 1okyA1 PHE 341 HD2 -0.65 -0.04 -0.17 -0.04 7.28 6.38 1okyA1 PHE 341 HE2 -0.03 -0.00 -0.07 -0.04 7.38 7.24 1okyA1 PHE 341 HZ -0.00 -0.02 -0.12 -0.04 7.32 7.15 1okyA1 PHE 342 H 0.26 0.61 -0.46 -0.55 8.34 8.20 1okyA1 PHE 342 HA -0.11 0.08 0.72 -0.75 4.62 4.57 1okyA1 PHE 342 HB2 0.44 0.33 -0.00 -0.04 3.15 3.87 1okyA1 PHE 342 HB3 0.30 -0.08 0.14 -0.04 3.06 3.39 1okyA1 PHE 342 HD2 0.23 0.11 -0.04 -0.04 7.28 7.54 1okyA1 PHE 342 HE2 0.30 0.01 -0.11 -0.04 7.38 7.54 1okyA1 PHE 342 HZ 0.30 -0.03 -0.15 -0.04 7.32 7.40 1okyA1 GLU 343 H 0.08 0.46 -0.39 -0.55 8.60 8.20 1okyA1 GLU 343 HA 0.12 0.08 0.31 -0.75 4.29 4.04 1okyA1 GLU 343 HB2 0.01 0.26 0.18 -0.04 2.09 2.50 1okyA1 GLU 343 HB3 0.00 -0.09 0.04 -0.04 1.99 1.90 1okyA1 GLU 343 HG2 0.02 -0.06 0.00 -0.04 2.34 2.26 1okyA1 GLU 343 HG3 0.05 0.02 0.07 -0.04 2.34 2.44 1okyA1 SER 344 H -0.04 0.07 -0.19 -0.55 8.46 7.75 1okyA1 SER 344 HA -0.01 0.16 0.54 -0.75 4.49 4.42 1okyA1 SER 344 HB2 -0.05 -0.01 0.14 -0.04 3.95 3.98 1okyA1 SER 344 HB3 -0.04 -0.04 0.05 -0.04 3.93 3.85 1okyA1 VAL 345 H -0.04 0.71 -0.41 -0.55 8.24 7.95 1okyA1 VAL 345 HA -0.22 0.06 0.63 -0.75 4.13 3.84 1okyA1 VAL 345 HB -0.61 0.16 0.09 -0.04 2.12 1.72 1okyA1 VAL 345 HG13 -1.18 -0.05 -0.27 -0.04 0.97 -0.56 1okyA1 VAL 345 HG23 -0.19 -0.03 -0.07 -0.04 0.95 0.62 1okyA1 THR 346 H -0.22 0.19 0.10 -0.55 8.28 7.80 1okyA1 THR 346 HA -0.03 0.17 0.79 -0.75 4.39 4.56 1okyA1 THR 346 HB -0.06 0.01 0.16 -0.04 4.32 4.38 1okyA1 THR 346 HG23 0.02 -0.05 -0.08 -0.04 1.22 1.07 1okyA1 TRP 347 H 0.16 0.30 0.03 -0.55 7.97 7.91 1okyA1 TRP 347 HA -0.00 0.09 0.36 -0.75 4.62 4.32 1okyA1 TRP 347 HB2 0.01 -0.00 0.06 -0.04 3.23 3.26 1okyA1 TRP 347 HB3 0.00 0.01 0.01 -0.04 3.23 3.21 1okyA1 TRP 347 HD1 0.02 0.01 0.03 -0.04 7.22 7.24 1okyA1 TRP 347 HE1 0.03 0.29 0.05 -0.04 10.20 10.52 1okyA1 TRP 347 HE3 -0.05 -0.04 0.02 -0.04 7.59 7.48 1okyA1 TRP 347 HZ2 -0.65 0.12 0.06 -0.04 7.44 6.92 1okyA1 TRP 347 HZ3 -0.20 0.08 0.10 -0.04 7.13 7.07 1okyA1 TRP 347 HH2 -1.13 -0.02 -0.02 -0.04 7.19 5.97 1okyA1 GLU 348 H 0.16 0.08 -0.18 -0.55 8.60 8.11 1okyA1 GLU 348 HA 0.11 0.11 0.34 -0.75 4.29 4.09 1okyA1 GLU 348 HB2 0.05 0.04 -0.01 -0.04 2.09 2.13 1okyA1 GLU 348 HB3 0.08 0.02 0.07 -0.04 1.99 2.12 1okyA1 GLU 348 HG2 0.05 -0.03 -0.07 -0.04 2.34 2.25 1okyA1 GLU 348 HG3 0.04 0.04 -0.03 -0.04 2.34 2.35 1okyA1 ASN 349 H 0.04 0.22 -0.38 -0.55 8.53 7.86 1okyA1 ASN 349 HA 0.00 0.21 0.86 -0.75 4.76 5.08 1okyA1 ASN 349 HB2 -0.00 -0.03 0.14 -0.04 2.88 2.94 1okyA1 ASN 349 HB3 0.01 0.06 -0.22 -0.04 2.79 2.59 1okyA1 ASN 349 HD21 -0.00 0.03 -0.07 -0.04 7.03 6.95 1okyA1 ASN 349 HD22 -0.00 0.01 -0.03 -0.04 7.74 7.68 1okyA1 LEU 350 H 0.06 0.35 -0.06 -0.55 8.37 8.18 1okyA1 LEU 350 HA 0.05 0.08 0.36 -0.75 4.35 4.09 1okyA1 LEU 350 HB2 0.25 -0.02 0.08 -0.04 1.64 1.91 1okyA1 LEU 350 HB3 0.14 0.03 -0.05 -0.04 1.64 1.71 1okyA1 LEU 350 HG -0.04 0.08 0.07 -0.04 1.64 1.71 1okyA1 LEU 350 HD13 0.02 -0.02 -0.16 -0.04 0.93 0.73 1okyA1 LEU 350 HD23 -0.32 -0.01 -0.04 -0.04 0.89 0.48 1okyA1 HIS 351 H 0.05 0.06 -0.29 -0.55 8.41 7.68 1okyA1 HIS 351 HA -0.29 0.15 0.40 -0.75 4.63 4.14 1okyA1 HIS 351 HB2 -0.50 -0.04 0.03 -0.04 3.26 2.71 1okyA1 HIS 351 HB3 -0.28 -0.01 -0.02 -0.04 3.20 2.85 1okyA1 HIS 351 HD2 -0.24 -0.00 -0.00 -0.04 6.97 6.68 1okyA1 HIS 351 HE1 -0.09 -0.02 -0.01 -0.04 7.75 7.58 1okyA1 GLN 352 H -0.02 0.37 -0.31 -0.55 8.47 7.97 1okyA1 GLN 352 HA -0.14 0.08 0.61 -0.75 4.36 4.16 1okyA1 GLN 352 HB2 -0.02 0.08 0.12 -0.04 2.15 2.29 1okyA1 GLN 352 HB3 -0.02 -0.04 -0.01 -0.04 2.02 1.91 1okyA1 GLN 352 HG2 -0.02 -0.04 0.01 -0.04 2.40 2.32 1okyA1 GLN 352 HG3 -0.04 0.01 0.05 -0.04 2.39 2.36 1okyA1 GLN 352 HE21 0.03 -0.02 -0.06 -0.04 6.97 6.87 1okyA1 GLN 352 HE22 -0.02 0.01 -0.04 -0.04 7.69 7.60 1okyA1 GLN 353 H 0.07 0.25 -0.30 -0.55 8.47 7.94 1okyA1 GLN 353 HA 0.03 -0.01 0.50 -0.75 4.36 4.12 1okyA1 GLN 353 HB2 0.28 0.22 0.09 -0.04 2.15 2.70 1okyA1 GLN 353 HB3 0.10 -0.01 -0.02 -0.04 2.02 2.04 1okyA1 GLN 353 HG2 0.02 -0.05 -0.02 -0.04 2.40 2.31 1okyA1 GLN 353 HG3 0.05 0.07 -0.05 -0.04 2.39 2.42 1okyA1 GLN 353 HE21 -0.07 0.01 0.02 -0.04 6.97 6.90 1okyA1 GLN 353 HE22 0.00 -0.07 -0.31 -0.04 7.69 7.27 1okyA1 THR 354 H -0.04 0.04 0.12 -0.55 8.28 7.85 1okyA1 THR 354 HA -0.06 0.19 0.62 -0.75 4.39 4.40 1okyA1 THR 354 HB -0.10 -0.10 0.14 -0.04 4.32 4.22 1okyA1 THR 354 HG23 -0.13 0.03 -0.14 -0.04 1.22 0.93 1okyA1 PRO 355 HA -1.73 0.01 0.36 -0.51 4.44 2.58 1okyA1 PRO 355 HB2 -0.34 -0.00 -0.02 -0.04 2.28 1.88 1okyA1 PRO 355 HB3 -0.54 0.02 0.03 -0.04 2.02 1.49 1okyA1 PRO 355 HG2 -0.64 0.15 -0.08 -0.04 2.03 1.43 1okyA1 PRO 355 HG3 -0.76 -0.01 -0.04 -0.04 2.03 1.18 1okyA1 PRO 355 HD2 -0.26 0.06 0.18 -0.04 3.68 3.62 1okyA1 PRO 355 HD3 -0.18 0.29 0.32 -0.04 3.65 4.05 1okyA1 PRO 356 HA -0.25 0.01 0.43 -0.51 4.44 4.12 1okyA1 PRO 356 HB2 -0.17 0.02 -0.08 -0.04 2.28 2.02 1okyA1 PRO 356 HB3 -0.23 -0.01 0.04 -0.04 2.02 1.78 1okyA1 PRO 356 HG2 -0.20 0.03 0.01 -0.04 2.03 1.83 1okyA1 PRO 356 HG3 -0.20 0.00 -0.09 -0.04 2.03 1.70 1okyA1 PRO 356 HD2 -1.71 0.08 0.17 -0.04 3.68 2.18 1okyA1 PRO 356 HD3 -1.08 0.13 0.15 -0.04 3.65 2.82 1okyA1 LYS 357 H -0.14 0.04 0.14 -0.55 8.42 7.91 1okyA1 LYS 357 HA -0.12 0.07 0.38 -0.75 4.32 3.91 1okyA1 LEU 358 H -0.11 0.12 0.11 -0.55 8.37 7.95 1okyA1 LEU 358 HA -0.20 -0.04 0.53 -0.75 4.35 3.89 1okyA1 LEU 358 HB2 -0.11 -0.02 0.19 -0.04 1.64 1.66 1okyA1 LEU 358 HB3 -0.16 0.03 0.09 -0.04 1.64 1.57 1okyA1 LEU 358 HG -0.18 0.09 0.01 -0.04 1.64 1.51 1okyA1 LEU 358 HD13 -0.41 -0.01 -0.02 -0.04 0.93 0.44 1okyA1 LEU 358 HD23 -0.65 -0.01 -0.07 -0.04 0.89 0.12 1okyA1 THR 359 H -0.11 0.15 0.12 -0.55 8.28 7.89 1okyA1 THR 359 HA -0.05 -0.13 0.18 -0.75 4.39 3.63 1okyA1 THR 359 HB -0.02 0.06 0.09 -0.04 4.32 4.41 1okyA1 THR 359 HG23 -0.05 -0.04 0.05 -0.04 1.22 1.13