============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 45 rings ring int. center anis. iso. PHE 6 1.000 34.546 23.435 40.260 -99.200 -91.000 PHE 10 1.000 34.632 21.199 34.288 -99.200 -91.000 HIS 38 0.900 12.788 18.743 1.856 -99.200 -91.000 TYR 49 0.840 19.959 7.318 4.955 -99.200 -91.000 PHE 65 1.000 29.458 -0.537 14.179 -99.200 -91.000 PHE 68 1.000 25.220 2.872 12.736 -99.200 -91.000 TRP 69 1.040 29.724 6.133 17.979 -99.200 -91.000 TRP6 69 1.020 29.567 3.947 17.088 -99.200 -91.000 TYR 79 0.840 30.578 18.279 31.800 -99.200 -91.000 PHE 80 1.000 35.270 18.171 29.476 -99.200 -91.000 PHE 87 1.000 32.408 27.937 39.308 -99.200 -91.000 PHE 89 1.000 27.996 34.417 32.024 -99.200 -91.000 TYR 93 0.840 22.141 34.856 32.853 -99.200 -91.000 PHE 97 1.000 16.199 36.767 34.096 -99.200 -91.000 HIS 104 0.900 5.755 27.027 48.832 -99.200 -91.000 PHE 107 1.000 2.663 27.759 38.923 -99.200 -91.000 TRP 108 1.040 0.182 31.627 36.889 -99.200 -91.000 TRP6 108 1.020 0.597 29.969 35.245 -99.200 -91.000 TYR 110 0.840 10.232 29.692 41.689 -99.200 -91.000 PHE 111 1.000 5.857 27.962 33.826 -99.200 -91.000 PHE 128 1.000 31.168 32.595 25.427 -99.200 -91.000 TYR 130 0.840 23.573 27.426 17.134 -99.200 -91.000 PHE 134 1.000 27.309 24.857 11.042 -99.200 -91.000 PHE 152 1.000 30.818 20.427 6.195 -99.200 -91.000 PHE 163 1.000 35.657 32.638 10.394 -99.200 -91.000 TYR 172 0.840 27.706 31.649 16.892 -99.200 -91.000 PHE 175 1.000 22.161 32.184 19.877 -99.200 -91.000 TYR 185 0.840 13.706 20.096 27.058 -99.200 -91.000 TYR 189 0.840 12.020 18.232 32.869 -99.200 -91.000 PHE 190 1.000 11.661 23.310 35.258 -99.200 -91.000 TYR 193 0.840 9.261 15.356 37.164 -99.200 -91.000 HIS 207 0.900 7.096 0.024 42.673 -99.200 -91.000 TRP 212 1.040 15.430 6.080 34.850 -99.200 -91.000 TRP6 212 1.020 15.146 4.994 32.770 -99.200 -91.000 TYR 227 0.840 11.911 16.273 16.524 -99.200 -91.000 PHE 229 1.000 9.152 26.398 18.721 -99.200 -91.000 TYR 249 0.840 14.414 25.713 4.625 -99.200 -91.000 TRP 256 1.040 9.178 28.468 12.363 -99.200 -91.000 TRP6 256 1.020 8.466 26.730 13.808 -99.200 -91.000 PHE 268 1.000 7.164 22.442 10.668 -99.200 -91.000 PHE 269 1.000 5.736 17.004 15.721 -99.200 -91.000 TRP 273 1.040 9.780 5.603 17.631 -99.200 -91.000 TRP6 273 1.020 8.926 5.723 19.837 -99.200 -91.000 PHE 284 1.000 19.422 0.738 30.332 -99.200 -91.000 TYR 289 0.840 30.115 6.529 33.986 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1okcA1 ASP 2 HA 0.04 0.01 0.13 -0.75 4.63 4.05 1okcA1 GLN 3 H 0.04 0.24 0.09 -0.55 8.47 8.29 1okcA1 GLN 3 HA 0.03 0.02 0.41 -0.75 4.36 4.06 1okcA1 GLN 3 HB2 0.05 -0.11 0.17 -0.04 2.15 2.21 1okcA1 GLN 3 HB3 0.03 -0.09 0.12 -0.04 2.02 2.05 1okcA1 GLN 3 HG2 0.03 0.12 0.14 -0.04 2.40 2.65 1okcA1 GLN 3 HG3 0.03 0.02 0.08 -0.04 2.39 2.48 1okcA1 GLN 3 HE21 0.01 0.03 0.03 -0.04 6.97 7.00 1okcA1 GLN 3 HE22 0.02 -0.00 0.04 -0.04 7.69 7.71 1okcA1 ALA 4 H 0.02 0.18 0.25 -0.55 8.40 8.30 1okcA1 ALA 4 HA 0.04 0.16 0.48 -0.75 4.34 4.26 1okcA1 ALA 4 HB3 0.01 0.03 0.13 -0.04 1.41 1.53 1okcA1 LEU 5 H 0.04 0.05 -0.15 -0.55 8.37 7.78 1okcA1 LEU 5 HA 0.05 0.10 0.37 -0.75 4.35 4.13 1okcA1 LEU 5 HB2 0.03 0.03 0.09 -0.04 1.64 1.75 1okcA1 LEU 5 HB3 0.04 -0.04 0.06 -0.04 1.64 1.66 1okcA1 LEU 5 HG 0.03 0.02 -0.22 -0.04 1.64 1.43 1okcA1 LEU 5 HD13 0.03 0.01 0.03 -0.04 0.93 0.95 1okcA1 LEU 5 HD23 0.02 0.02 -0.01 -0.04 0.89 0.87 1okcA1 SER 6 H 0.07 0.09 -0.25 -0.55 8.46 7.82 1okcA1 SER 6 HA 0.05 0.06 0.41 -0.75 4.49 4.26 1okcA1 SER 6 HB2 0.06 0.03 0.02 -0.04 3.95 4.02 1okcA1 SER 6 HB3 0.05 -0.04 0.10 -0.04 3.93 4.00 1okcA1 PHE 7 H 0.21 0.48 -0.22 -0.55 8.34 8.25 1okcA1 PHE 7 HA 0.04 0.02 0.38 -0.75 4.62 4.31 1okcA1 PHE 7 HB2 -0.00 0.05 0.07 -0.04 3.15 3.22 1okcA1 PHE 7 HB3 -0.04 0.15 0.16 -0.04 3.06 3.30 1okcA1 PHE 7 HD2 -0.08 0.02 -0.07 -0.04 7.28 7.11 1okcA1 PHE 7 HE2 -0.31 0.00 -0.02 -0.04 7.38 7.01 1okcA1 PHE 7 HZ -0.85 0.03 -0.01 -0.04 7.32 6.44 1okcA1 LEU 8 H 0.14 0.48 -0.19 -0.55 8.37 8.26 1okcA1 LEU 8 HA -0.00 0.02 0.45 -0.75 4.35 4.07 1okcA1 LEU 8 HB2 0.09 0.13 0.16 -0.04 1.64 1.99 1okcA1 LEU 8 HB3 0.06 0.04 0.05 -0.04 1.64 1.75 1okcA1 LEU 8 HG 0.05 -0.02 0.00 -0.04 1.64 1.64 1okcA1 LEU 8 HD13 0.13 -0.02 0.01 -0.04 0.93 1.01 1okcA1 LEU 8 HD23 0.04 0.00 0.01 -0.04 0.89 0.90 1okcA1 LYS 9 H 0.04 0.56 -0.11 -0.55 8.42 8.35 1okcA1 LYS 9 HA 0.03 -0.00 0.41 -0.75 4.32 4.01 1okcA1 LYS 9 HB2 0.03 0.14 0.20 -0.04 1.87 2.20 1okcA1 LYS 9 HB3 0.02 -0.03 0.02 -0.04 1.79 1.75 1okcA1 LYS 9 HG2 0.02 -0.05 0.03 -0.04 1.46 1.43 1okcA1 LYS 9 HG3 0.03 0.27 0.08 -0.04 1.46 1.81 1okcA1 LYS 9 HD2 0.03 -0.04 -0.04 -0.04 1.69 1.60 1okcA1 LYS 9 HD3 0.02 0.01 -0.01 -0.04 1.68 1.65 1okcA1 LYS 9 HE2 0.02 0.01 -0.03 -0.04 2.99 2.94 1okcA1 LYS 9 HE3 0.03 -0.06 -0.12 -0.04 2.99 2.79 1okcA1 ASP 10 H -0.02 0.58 -0.13 -0.55 8.40 8.29 1okcA1 ASP 10 HA -0.01 0.02 0.44 -0.75 4.63 4.33 1okcA1 ASP 10 HB2 -0.12 0.10 0.16 -0.04 2.71 2.82 1okcA1 ASP 10 HB3 -0.02 -0.04 0.02 -0.04 2.70 2.62 1okcA1 PHE 11 H -0.11 0.67 -0.08 -0.55 8.34 8.26 1okcA1 PHE 11 HA -0.09 -0.01 0.36 -0.75 4.62 4.12 1okcA1 PHE 11 HB2 -0.67 0.08 0.15 -0.04 3.15 2.67 1okcA1 PHE 11 HB3 -0.17 0.10 0.22 -0.04 3.06 3.17 1okcA1 PHE 11 HD2 -0.02 0.01 -0.04 -0.04 7.28 7.19 1okcA1 PHE 11 HE2 0.14 -0.04 -0.06 -0.04 7.38 7.37 1okcA1 PHE 11 HZ 0.22 0.10 0.08 -0.04 7.32 7.67 1okcA1 LEU 12 H 0.10 0.68 -0.10 -0.55 8.37 8.51 1okcA1 LEU 12 HA 0.06 0.01 0.45 -0.75 4.35 4.11 1okcA1 LEU 12 HB2 0.04 0.08 0.12 -0.04 1.64 1.83 1okcA1 LEU 12 HB3 0.05 -0.05 0.04 -0.04 1.64 1.64 1okcA1 LEU 12 HG 0.16 0.43 0.11 -0.04 1.64 2.29 1okcA1 LEU 12 HD13 0.05 -0.03 -0.03 -0.04 0.93 0.89 1okcA1 LEU 12 HD23 0.25 -0.03 -0.02 -0.04 0.89 1.05 1okcA1 ALA 13 H -0.03 0.61 -0.11 -0.55 8.40 8.32 1okcA1 ALA 13 HA -0.03 -0.01 0.46 -0.75 4.34 4.00 1okcA1 ALA 13 HB3 -0.00 0.03 0.14 -0.04 1.41 1.54 1okcA1 GLY 14 H -0.14 0.66 -0.15 -0.55 8.43 8.25 1okcA1 GLY 14 HA2 -0.15 0.00 0.48 -0.51 4.01 3.83 1okcA1 GLY 14 HA3 -0.14 0.08 0.31 -0.51 4.01 3.75 1okcA1 GLY 15 H -0.76 0.45 -0.18 -0.55 8.43 7.40 1okcA1 GLY 15 HA2 -2.22 -0.03 0.42 -0.51 4.01 1.68 1okcA1 GLY 15 HA3 -1.26 0.06 0.32 -0.51 4.01 2.62 1okcA1 VAL 16 H -0.29 0.46 -0.24 -0.55 8.24 7.61 1okcA1 VAL 16 HA -0.15 0.03 0.50 -0.75 4.13 3.76 1okcA1 VAL 16 HB -0.08 0.12 0.19 -0.04 2.12 2.32 1okcA1 VAL 16 HG13 -0.09 -0.02 -0.08 -0.04 0.97 0.74 1okcA1 VAL 16 HG23 -0.03 0.09 0.02 -0.04 0.95 1.00 1okcA1 ALA 17 H -0.25 0.61 -0.02 -0.55 8.40 8.18 1okcA1 ALA 17 HA -0.76 0.02 0.42 -0.75 4.34 3.27 1okcA1 ALA 17 HB3 -0.07 0.03 0.13 -0.04 1.41 1.46 1okcA1 ALA 18 H -0.35 0.65 -0.06 -0.55 8.40 8.09 1okcA1 ALA 18 HA -0.12 -0.01 0.40 -0.75 4.34 3.85 1okcA1 ALA 18 HB3 -0.19 0.02 0.09 -0.04 1.41 1.29 1okcA1 ALA 19 H -0.26 0.44 -0.37 -0.55 8.40 7.66 1okcA1 ALA 19 HA -0.08 -0.01 0.40 -0.75 4.34 3.90 1okcA1 ALA 19 HB3 -0.09 0.05 0.17 -0.04 1.41 1.50 1okcA1 ILE 20 H -0.24 0.50 -0.19 -0.55 8.25 7.76 1okcA1 ILE 20 HA -0.10 0.03 0.55 -0.75 4.18 3.91 1okcA1 ILE 20 HB -0.49 0.12 0.19 -0.04 1.89 1.67 1okcA1 ILE 20 HG12 -0.13 -0.06 0.02 -0.04 1.49 1.28 1okcA1 ILE 20 HG13 -0.22 0.08 0.04 -0.04 1.21 1.07 1okcA1 ILE 20 HG23 -0.14 -0.02 -0.16 -0.04 0.93 0.57 1okcA1 ILE 20 HD13 -0.33 -0.02 -0.04 -0.04 0.88 0.45 1okcA1 SER 21 H -0.15 0.57 0.01 -0.55 8.46 8.34 1okcA1 SER 21 HA -0.02 0.03 0.43 -0.75 4.49 4.18 1okcA1 SER 21 HB2 0.01 0.01 0.06 -0.04 3.95 3.99 1okcA1 SER 21 HB3 -0.02 -0.04 0.06 -0.04 3.93 3.88 1okcA1 LYS 22 H -0.04 0.55 -0.16 -0.55 8.42 8.21 1okcA1 LYS 22 HA -0.00 0.02 0.37 -0.75 4.32 3.95 1okcA1 LYS 22 HB2 -0.01 0.12 0.03 -0.04 1.87 1.96 1okcA1 LYS 22 HB3 -0.00 -0.07 -0.05 -0.04 1.79 1.63 1okcA1 LYS 22 HG2 -0.01 -0.07 -0.02 -0.04 1.46 1.32 1okcA1 LYS 22 HG3 -0.03 0.13 0.08 -0.04 1.46 1.60 1okcA1 LYS 22 HD2 -0.02 0.13 -0.06 -0.04 1.69 1.70 1okcA1 LYS 22 HD3 -0.01 -0.07 -0.02 -0.04 1.68 1.53 1okcA1 LYS 22 HE2 -0.02 -0.03 -0.04 -0.04 2.99 2.87 1okcA1 LYS 22 HE3 -0.01 -0.02 -0.02 -0.04 2.99 2.91 1okcA1 THR 23 H 0.02 0.44 -0.30 -0.55 8.28 7.89 1okcA1 THR 23 HA 0.21 -0.01 0.44 -0.75 4.39 4.27 1okcA1 THR 23 HB 0.04 0.12 0.19 -0.04 4.32 4.63 1okcA1 THR 23 HG23 0.09 -0.03 -0.07 -0.04 1.22 1.16 1okcA1 ALA 24 H 0.06 0.50 -0.27 -0.55 8.40 8.14 1okcA1 ALA 24 HA 0.18 -0.01 0.40 -0.75 4.34 4.16 1okcA1 ALA 24 HB3 0.05 0.03 0.12 -0.04 1.41 1.57 1okcA1 VAL 25 H 0.03 0.46 -0.20 -0.55 8.24 7.97 1okcA1 VAL 25 HA -0.06 0.11 0.82 -0.75 4.13 4.25 1okcA1 VAL 25 HB -0.05 -0.14 0.17 -0.04 2.12 2.06 1okcA1 VAL 25 HG13 0.02 0.01 -0.18 -0.04 0.97 0.78 1okcA1 VAL 25 HG23 -0.01 0.10 -0.03 -0.04 0.95 0.97 1okcA1 ALA 26 H -0.02 0.38 -0.48 -0.55 8.40 7.74 1okcA1 ALA 26 HA -0.11 -0.04 0.39 -0.75 4.34 3.83 1okcA1 ALA 26 HB3 -0.14 0.04 0.11 -0.04 1.41 1.37 1okcA1 PRO 27 HA -0.45 0.25 0.54 -0.51 4.44 4.27 1okcA1 PRO 27 HB2 -0.60 -0.06 0.06 -0.04 2.28 1.65 1okcA1 PRO 27 HB3 -1.34 0.01 0.07 -0.04 2.02 0.72 1okcA1 PRO 27 HG2 -0.70 0.06 0.04 -0.04 2.03 1.39 1okcA1 PRO 27 HG3 -1.97 0.02 -0.05 -0.04 2.03 -0.01 1okcA1 PRO 27 HD2 -0.30 0.15 -0.14 -0.04 3.68 3.34 1okcA1 PRO 27 HD3 -0.58 0.22 0.01 -0.04 3.65 3.26 1okcA1 ILE 28 H -0.25 0.24 -0.15 -0.55 8.25 7.53 1okcA1 ILE 28 HA -0.16 0.00 0.47 -0.75 4.18 3.73 1okcA1 ILE 28 HB -0.16 -0.01 0.08 -0.04 1.89 1.76 1okcA1 ILE 28 HG12 -0.16 -0.03 -0.02 -0.04 1.49 1.23 1okcA1 ILE 28 HG13 -0.13 0.05 -0.05 -0.04 1.21 1.05 1okcA1 ILE 28 HG23 -0.12 0.04 0.01 -0.04 0.93 0.82 1okcA1 ILE 28 HD13 -0.13 -0.04 0.10 -0.04 0.88 0.77 1okcA1 GLU 29 H -0.14 0.50 -0.26 -0.55 8.60 8.15 1okcA1 GLU 29 HA -0.06 -0.03 0.44 -0.75 4.29 3.88 1okcA1 GLU 29 HB2 -0.07 -0.00 0.03 -0.04 2.09 2.01 1okcA1 GLU 29 HB3 -0.09 0.15 0.11 -0.04 1.99 2.12 1okcA1 GLU 29 HG2 -0.06 0.00 -0.22 -0.04 2.34 2.03 1okcA1 GLU 29 HG3 -0.04 -0.07 0.01 -0.04 2.34 2.20 1okcA1 ARG 30 H -0.14 0.61 -0.15 -0.55 8.46 8.24 1okcA1 ARG 30 HA -0.07 0.03 0.46 -0.75 4.34 4.01 1okcA1 ARG 30 HB2 -0.12 0.20 0.19 -0.04 1.90 2.13 1okcA1 ARG 30 HB3 -0.07 0.02 0.16 -0.04 1.80 1.87 1okcA1 ARG 30 HG2 -0.08 -0.12 -0.04 -0.04 1.67 1.40 1okcA1 ARG 30 HG3 -0.06 -0.03 0.11 -0.04 1.67 1.64 1okcA1 ARG 30 HD2 -0.08 0.02 0.06 -0.04 3.22 3.19 1okcA1 ARG 30 HD3 -0.12 -0.12 0.01 -0.04 3.22 2.95 1okcA1 VAL 31 H -0.09 0.39 -0.18 -0.55 8.24 7.81 1okcA1 VAL 31 HA -0.10 0.05 0.40 -0.75 4.13 3.72 1okcA1 VAL 31 HB -0.07 0.10 0.17 -0.04 2.12 2.28 1okcA1 VAL 31 HG13 -0.04 -0.05 -0.04 -0.04 0.97 0.81 1okcA1 VAL 31 HG23 -0.05 0.08 0.04 -0.04 0.95 0.98 1okcA1 LYS 32 H -0.05 0.53 -0.21 -0.55 8.42 8.13 1okcA1 LYS 32 HA 0.04 -0.14 0.39 -0.75 4.32 3.86 1okcA1 LYS 32 HB2 -0.01 -0.08 -0.02 -0.04 1.87 1.71 1okcA1 LYS 32 HB3 -0.01 0.22 0.16 -0.04 1.79 2.12 1okcA1 LYS 32 HG2 0.16 -0.02 -0.04 -0.04 1.46 1.52 1okcA1 LYS 32 HG3 0.10 -0.10 -0.07 -0.04 1.46 1.35 1okcA1 LYS 32 HD2 0.02 0.05 -0.07 -0.04 1.69 1.64 1okcA1 LYS 32 HD3 0.05 0.05 -0.57 -0.04 1.68 1.17 1okcA1 LYS 32 HE2 0.22 0.00 -0.16 -0.04 2.99 3.02 1okcA1 LYS 32 HE3 0.14 -0.05 -0.09 -0.04 2.99 2.95 1okcA1 LEU 33 H -0.02 0.61 -0.18 -0.55 8.37 8.23 1okcA1 LEU 33 HA 0.00 -0.01 0.34 -0.75 4.35 3.93 1okcA1 LEU 33 HB2 -0.04 0.13 0.11 -0.04 1.64 1.80 1okcA1 LEU 33 HB3 -0.03 -0.01 -0.06 -0.04 1.64 1.50 1okcA1 LEU 33 HG -0.03 0.06 0.03 -0.04 1.64 1.66 1okcA1 LEU 33 HD13 -0.06 -0.01 -0.11 -0.04 0.93 0.71 1okcA1 LEU 33 HD23 -0.05 -0.03 -0.05 -0.04 0.89 0.72 1okcA1 LEU 34 H -0.02 0.70 -0.15 -0.55 8.37 8.35 1okcA1 LEU 34 HA 0.05 0.04 0.37 -0.75 4.35 4.05 1okcA1 LEU 34 HB2 -0.08 0.04 0.18 -0.04 1.64 1.75 1okcA1 LEU 34 HB3 0.06 -0.11 -0.01 -0.04 1.64 1.54 1okcA1 LEU 34 HG -0.15 -0.07 -0.04 -0.04 1.64 1.33 1okcA1 LEU 34 HD13 0.13 -0.00 -0.03 -0.04 0.93 0.99 1okcA1 LEU 34 HD23 -0.04 0.25 -0.08 -0.04 0.89 0.99 1okcA1 LEU 35 H 0.04 0.63 -0.09 -0.55 8.37 8.40 1okcA1 LEU 35 HA 0.11 0.02 0.36 -0.75 4.35 4.10 1okcA1 LEU 35 HB2 0.08 0.10 0.06 -0.04 1.64 1.83 1okcA1 LEU 35 HB3 0.09 -0.12 -0.08 -0.04 1.64 1.49 1okcA1 LEU 35 HG 0.05 0.13 -0.01 -0.04 1.64 1.77 1okcA1 LEU 35 HD13 0.06 -0.07 -0.16 -0.04 0.93 0.73 1okcA1 LEU 35 HD23 0.12 -0.02 -0.13 -0.04 0.89 0.82 1okcA1 GLN 36 H 0.07 0.50 -0.29 -0.55 8.47 8.20 1okcA1 GLN 36 HA 0.08 0.04 0.36 -0.75 4.36 4.09 1okcA1 GLN 36 HB2 0.13 0.05 0.08 -0.04 2.15 2.38 1okcA1 GLN 36 HB3 0.03 0.03 0.09 -0.04 2.02 2.13 1okcA1 GLN 36 HG2 -0.04 -0.04 -0.10 -0.04 2.40 2.18 1okcA1 GLN 36 HG3 0.03 0.05 0.06 -0.04 2.39 2.50 1okcA1 GLN 36 HE21 -0.52 -0.09 -0.24 -0.04 6.97 6.07 1okcA1 GLN 36 HE22 -0.55 0.03 -0.09 -0.04 7.69 7.04 1okcA1 VAL 37 H 0.05 0.52 -0.16 -0.55 8.24 8.09 1okcA1 VAL 37 HA 0.05 0.21 1.10 -0.75 4.13 4.74 1okcA1 VAL 37 HB 0.03 -0.04 0.00 -0.04 2.12 2.07 1okcA1 VAL 37 HG13 -0.01 0.01 -0.23 -0.04 0.97 0.69 1okcA1 VAL 37 HG23 0.02 0.09 -0.18 -0.04 0.95 0.83 1okcA1 GLN 38 H 0.08 0.63 0.02 -0.55 8.47 8.65 1okcA1 GLN 38 HA 0.05 0.01 0.35 -0.75 4.36 4.02 1okcA1 GLN 38 HB2 0.06 -0.08 0.09 -0.04 2.15 2.17 1okcA1 GLN 38 HB3 0.14 0.16 0.16 -0.04 2.02 2.43 1okcA1 GLN 38 HG2 0.10 0.14 0.07 -0.04 2.40 2.67 1okcA1 GLN 38 HG3 0.08 -0.01 -0.22 -0.04 2.39 2.19 1okcA1 GLN 38 HE21 0.14 0.23 0.05 -0.04 6.97 7.34 1okcA1 GLN 38 HE22 0.10 0.07 0.03 -0.04 7.69 7.86 1okcA1 HIS 39 H 0.15 0.14 -0.53 -0.55 8.41 7.62 1okcA1 HIS 39 HA 0.00 0.05 0.38 -0.75 4.63 4.31 1okcA1 HIS 39 HB2 0.01 -0.01 0.03 -0.04 3.26 3.25 1okcA1 HIS 39 HB3 0.02 0.03 -0.02 -0.04 3.20 3.18 1okcA1 HIS 39 HD2 0.08 -0.02 -0.19 -0.04 6.97 6.80 1okcA1 HIS 39 HE1 -0.01 -0.01 -0.02 -0.04 7.75 7.67 1okcA1 ALA 40 H 0.06 0.51 -0.27 -0.55 8.40 8.16 1okcA1 ALA 40 HA -0.13 0.16 0.78 -0.75 4.34 4.39 1okcA1 ALA 40 HB3 0.10 -0.01 0.09 -0.04 1.41 1.55 1okcA1 SER 41 H -0.04 0.43 -0.42 -0.55 8.46 7.89 1okcA1 SER 41 HA -0.00 0.12 0.77 -0.75 4.49 4.63 1okcA1 SER 41 HB2 0.02 0.05 0.05 -0.04 3.95 4.04 1okcA1 SER 41 HB3 -0.01 0.25 0.20 -0.04 3.93 4.33 1okcA1 LYS 42 H -0.02 0.15 0.18 -0.55 8.42 8.18 1okcA1 LYS 42 HA -0.04 0.19 0.58 -0.75 4.32 4.29 1okcA1 LYS 42 HB2 -0.03 -0.01 0.12 -0.04 1.87 1.91 1okcA1 LYS 42 HB3 -0.04 -0.02 -0.02 -0.04 1.79 1.67 1okcA1 LYS 42 HG2 -0.04 -0.01 0.03 -0.04 1.46 1.41 1okcA1 LYS 42 HG3 -0.02 0.10 -0.02 -0.04 1.46 1.48 1okcA1 LYS 42 HD2 -0.02 0.06 -0.01 -0.04 1.69 1.68 1okcA1 LYS 42 HD3 -0.03 -0.05 -0.00 -0.04 1.68 1.56 1okcA1 LYS 42 HE2 -0.02 0.05 -0.01 -0.04 2.99 2.98 1okcA1 LYS 42 HE3 -0.02 -0.03 -0.00 -0.04 2.99 2.90 1okcA1 GLN 43 H -0.02 0.02 -0.05 -0.55 8.47 7.88 1okcA1 GLN 43 HA -0.03 0.18 0.69 -0.75 4.36 4.44 1okcA1 GLN 43 HB2 -0.01 0.02 0.04 -0.04 2.15 2.15 1okcA1 GLN 43 HB3 -0.02 0.01 0.03 -0.04 2.02 2.00 1okcA1 GLN 43 HG2 -0.04 0.07 -0.02 -0.04 2.40 2.37 1okcA1 GLN 43 HG3 -0.04 -0.06 -0.00 -0.04 2.39 2.25 1okcA1 GLN 43 HE21 -0.04 -0.18 0.12 -0.04 6.97 6.83 1okcA1 GLN 43 HE22 -0.05 0.15 0.05 -0.04 7.69 7.79 1okcA1 ILE 44 H -0.03 0.08 -0.27 -0.55 8.25 7.47 1okcA1 ILE 44 HA -0.07 0.11 0.79 -0.75 4.18 4.26 1okcA1 ILE 44 HB -0.03 0.14 0.10 -0.04 1.89 2.05 1okcA1 ILE 44 HG12 -0.05 0.04 -0.12 -0.04 1.49 1.32 1okcA1 ILE 44 HG13 -0.01 -0.16 -0.05 -0.04 1.21 0.96 1okcA1 ILE 44 HG23 -0.13 0.02 -0.31 -0.04 0.93 0.48 1okcA1 ILE 44 HD13 0.06 0.01 0.02 -0.04 0.88 0.93 1okcA1 SER 45 H -0.06 0.13 0.11 -0.55 8.46 8.09 1okcA1 SER 45 HA -0.05 0.19 0.48 -0.75 4.49 4.36 1okcA1 SER 45 HB2 -0.04 -0.05 0.11 -0.04 3.95 3.94 1okcA1 SER 45 HB3 -0.04 0.13 0.08 -0.04 3.93 4.05 1okcA1 ALA 46 H -0.03 0.18 0.15 -0.55 8.40 8.16 1okcA1 ALA 46 HA -0.02 0.16 0.32 -0.75 4.34 4.05 1okcA1 ALA 46 HB3 -0.00 0.02 0.10 -0.04 1.41 1.48 1okcA1 GLU 47 H -0.03 0.00 -0.31 -0.55 8.60 7.71 1okcA1 GLU 47 HA -0.02 0.12 0.45 -0.75 4.29 4.09 1okcA1 GLU 47 HB2 -0.03 -0.02 -0.01 -0.04 2.09 1.99 1okcA1 GLU 47 HB3 -0.02 0.03 0.03 -0.04 1.99 1.98 1okcA1 GLU 47 HG2 -0.02 0.02 0.01 -0.04 2.34 2.31 1okcA1 GLU 47 HG3 -0.01 0.03 -0.01 -0.04 2.34 2.31 1okcA1 LYS 48 H -0.07 0.18 -0.33 -0.55 8.42 7.65 1okcA1 LYS 48 HA -0.10 0.17 0.71 -0.75 4.32 4.34 1okcA1 LYS 48 HB2 -0.11 -0.03 0.07 -0.04 1.87 1.76 1okcA1 LYS 48 HB3 -0.13 0.01 0.13 -0.04 1.79 1.76 1okcA1 LYS 48 HG2 -0.06 0.03 -0.10 -0.04 1.46 1.30 1okcA1 LYS 48 HG3 -0.05 -0.13 -0.03 -0.04 1.46 1.20 1okcA1 LYS 48 HD2 -0.04 -0.03 0.01 -0.04 1.69 1.60 1okcA1 LYS 48 HD3 -0.06 0.04 0.07 -0.04 1.68 1.69 1okcA1 LYS 48 HE2 -0.04 0.02 0.02 -0.04 2.99 2.95 1okcA1 LYS 48 HE3 -0.06 0.03 0.02 -0.04 2.99 2.94 1okcA1 GLN 49 H -0.09 0.21 -0.56 -0.55 8.47 7.48 1okcA1 GLN 49 HA -0.23 0.00 0.32 -0.75 4.36 3.70 1okcA1 GLN 49 HB2 -0.03 0.20 0.03 -0.04 2.15 2.30 1okcA1 GLN 49 HB3 -0.01 0.03 -0.13 -0.04 2.02 1.86 1okcA1 GLN 49 HG2 -0.01 -0.05 -0.10 -0.04 2.40 2.19 1okcA1 GLN 49 HG3 -0.04 0.08 -0.22 -0.04 2.39 2.17 1okcA1 GLN 49 HE21 0.11 -0.04 -0.04 -0.04 6.97 6.97 1okcA1 GLN 49 HE22 0.01 0.08 -0.17 -0.04 7.69 7.57 1okcA1 TYR 50 H -0.15 0.11 0.09 -0.55 8.29 7.80 1okcA1 TYR 50 HA 0.02 0.06 0.46 -0.75 4.56 4.34 1okcA1 TYR 50 HB2 0.02 0.01 0.07 -0.04 3.06 3.12 1okcA1 TYR 50 HB3 0.02 -0.10 0.01 -0.04 2.98 2.88 1okcA1 TYR 50 HD2 0.01 -0.02 -0.05 -0.04 7.15 7.04 1okcA1 TYR 50 HE2 -0.01 0.02 -0.03 -0.04 6.85 6.78 1okcA1 LYS 51 H 0.12 0.11 0.13 -0.55 8.42 8.22 1okcA1 LYS 51 HA 0.06 0.21 0.47 -0.75 4.32 4.31 1okcA1 LYS 51 HB2 0.06 -0.13 0.05 -0.04 1.87 1.81 1okcA1 LYS 51 HB3 0.04 -0.01 0.11 -0.04 1.79 1.89 1okcA1 LYS 51 HG2 0.02 0.15 -0.04 -0.04 1.46 1.55 1okcA1 LYS 51 HG3 0.04 0.02 0.07 -0.04 1.46 1.55 1okcA1 LYS 51 HD2 0.02 -0.01 0.02 -0.04 1.69 1.67 1okcA1 LYS 51 HD3 0.01 0.07 0.01 -0.04 1.68 1.73 1okcA1 LYS 51 HE2 0.02 0.01 0.00 -0.04 2.99 2.98 1okcA1 LYS 51 HE3 0.03 -0.01 0.01 -0.04 2.99 2.98 1okcA1 GLY 52 H 0.13 0.16 -0.20 -0.55 8.43 7.97 1okcA1 GLY 52 HA2 0.08 0.16 0.26 -0.51 4.01 4.01 1okcA1 GLY 52 HA3 0.07 0.05 0.45 -0.51 4.01 4.08 1okcA1 ILE 53 H 0.08 0.19 0.14 -0.55 8.25 8.12 1okcA1 ILE 53 HA 0.03 0.16 0.43 -0.75 4.18 4.04 1okcA1 ILE 53 HB 0.09 -0.04 0.16 -0.04 1.89 2.06 1okcA1 ILE 53 HG12 0.05 0.06 0.03 -0.04 1.49 1.59 1okcA1 ILE 53 HG13 0.12 -0.04 0.11 -0.04 1.21 1.36 1okcA1 ILE 53 HG23 0.01 0.03 -0.09 -0.04 0.93 0.84 1okcA1 ILE 53 HD13 0.20 0.00 -0.01 -0.04 0.88 1.04 1okcA1 ILE 54 H 0.06 0.12 0.00 -0.55 8.25 7.88 1okcA1 ILE 54 HA 0.04 0.12 0.40 -0.75 4.18 3.99 1okcA1 ILE 54 HB 0.05 -0.03 0.07 -0.04 1.89 1.93 1okcA1 ILE 54 HG12 0.04 0.06 0.02 -0.04 1.49 1.58 1okcA1 ILE 54 HG13 0.06 -0.10 0.06 -0.04 1.21 1.19 1okcA1 ILE 54 HG23 0.05 0.03 -0.15 -0.04 0.93 0.82 1okcA1 ILE 54 HD13 0.05 0.03 0.01 -0.04 0.88 0.92 1okcA1 ASP 55 H 0.07 0.04 -0.28 -0.55 8.40 7.67 1okcA1 ASP 55 HA 0.07 0.11 0.34 -0.75 4.63 4.40 1okcA1 ASP 55 HB2 0.07 0.04 0.03 -0.04 2.71 2.81 1okcA1 ASP 55 HB3 0.11 -0.14 0.03 -0.04 2.70 2.66 1okcA1 CYS 56 H 0.05 0.28 -0.50 -0.55 8.50 7.78 1okcA1 CYS 56 HA -0.12 0.07 0.52 -0.75 4.58 4.29 1okcA1 CYS 56 HB2 -0.05 0.15 0.18 -0.04 2.97 3.20 1okcA1 CYS 56 HB3 -0.07 0.03 0.23 -0.04 2.97 3.12 1okcA1 VAL 57 H 0.03 0.67 0.14 -0.55 8.24 8.53 1okcA1 VAL 57 HA 0.23 0.06 0.37 -0.75 4.13 4.04 1okcA1 VAL 57 HB 0.09 -0.02 0.05 -0.04 2.12 2.21 1okcA1 VAL 57 HG13 -0.01 0.06 0.04 -0.04 0.97 1.02 1okcA1 VAL 57 HG23 0.05 0.00 0.02 -0.04 0.95 0.99 1okcA1 VAL 58 H 0.07 0.45 -0.25 -0.55 8.24 7.96 1okcA1 VAL 58 HA 0.11 0.06 0.55 -0.75 4.13 4.09 1okcA1 VAL 58 HB 0.07 0.07 0.07 -0.04 2.12 2.28 1okcA1 VAL 58 HG13 0.06 -0.01 -0.07 -0.04 0.97 0.90 1okcA1 VAL 58 HG23 0.06 -0.01 0.00 -0.04 0.95 0.97 1okcA1 ARG 59 H 0.06 0.33 -0.22 -0.55 8.46 8.08 1okcA1 ARG 59 HA 0.06 0.06 0.66 -0.75 4.34 4.37 1okcA1 ARG 59 HB2 0.20 0.13 0.23 -0.04 1.90 2.42 1okcA1 ARG 59 HB3 0.19 -0.03 -0.01 -0.04 1.80 1.92 1okcA1 ARG 59 HG2 0.08 -0.05 0.02 -0.04 1.67 1.68 1okcA1 ARG 59 HG3 0.10 -0.04 0.04 -0.04 1.67 1.72 1okcA1 ARG 59 HD2 0.08 -0.07 0.00 -0.04 3.22 3.19 1okcA1 ARG 59 HD3 0.24 -0.01 -0.02 -0.04 3.22 3.39 1okcA1 ILE 60 H -0.10 0.49 0.02 -0.55 8.25 8.11 1okcA1 ILE 60 HA -0.08 0.04 0.31 -0.75 4.18 3.70 1okcA1 ILE 60 HB -0.32 0.03 -0.02 -0.04 1.89 1.54 1okcA1 ILE 60 HG12 -0.95 -0.02 -0.06 -0.04 1.49 0.42 1okcA1 ILE 60 HG13 -0.77 0.09 -0.02 -0.04 1.21 0.47 1okcA1 ILE 60 HG23 -0.30 0.11 0.04 -0.04 0.93 0.74 1okcA1 ILE 60 HD13 -1.39 -0.02 -0.47 -0.04 0.88 -1.04 1okcA1 PRO 61 HA -0.10 0.01 0.01 -0.51 4.44 3.84 1okcA1 PRO 61 HB2 0.10 0.05 0.03 -0.04 2.28 2.42 1okcA1 PRO 61 HB3 0.25 -0.08 0.03 -0.04 2.02 2.18 1okcA1 PRO 61 HG2 0.25 0.10 0.08 -0.04 2.03 2.43 1okcA1 PRO 61 HG3 -0.08 -0.01 0.02 -0.04 2.03 1.92 1okcA1 PRO 61 HD2 0.00 0.23 -0.57 -0.04 3.68 3.30 1okcA1 PRO 61 HD3 -0.20 0.12 -0.07 -0.04 3.65 3.45 1okcA1 LYS 62 H 0.02 0.32 -0.14 -0.55 8.42 8.06 1okcA1 LYS 62 HA 0.03 0.03 0.51 -0.75 4.32 4.14 1okcA1 LYS 62 HB2 0.03 -0.03 0.09 -0.04 1.87 1.92 1okcA1 LYS 62 HB3 0.04 -0.05 0.10 -0.04 1.79 1.84 1okcA1 LYS 62 HG2 0.03 0.14 0.16 -0.04 1.46 1.75 1okcA1 LYS 62 HG3 0.03 0.05 -0.14 -0.04 1.46 1.36 1okcA1 LYS 62 HD2 0.04 -0.02 0.03 -0.04 1.69 1.70 1okcA1 LYS 62 HD3 0.04 -0.02 0.00 -0.04 1.68 1.66 1okcA1 LYS 62 HE2 0.02 0.01 -0.03 -0.04 2.99 2.95 1okcA1 LYS 62 HE3 0.02 -0.03 0.01 -0.04 2.99 2.96 1okcA1 GLU 63 H -0.00 0.39 -0.26 -0.55 8.60 8.17 1okcA1 GLU 63 HA 0.01 0.05 0.62 -0.75 4.29 4.22 1okcA1 GLU 63 HB2 0.02 0.25 0.08 -0.04 2.09 2.41 1okcA1 GLU 63 HB3 0.03 0.03 -0.08 -0.04 1.99 1.93 1okcA1 GLU 63 HG2 0.02 -0.04 0.02 -0.04 2.34 2.31 1okcA1 GLU 63 HG3 0.03 -0.06 -0.01 -0.04 2.34 2.27 1okcA1 GLN 64 H -0.05 0.68 0.07 -0.55 8.47 8.63 1okcA1 GLN 64 HA -0.01 0.17 0.97 -0.75 4.36 4.74 1okcA1 GLN 64 HB2 -0.08 0.01 0.00 -0.04 2.15 2.04 1okcA1 GLN 64 HB3 -0.02 0.04 0.07 -0.04 2.02 2.06 1okcA1 GLN 64 HG2 0.00 0.16 -0.37 -0.04 2.40 2.15 1okcA1 GLN 64 HG3 -0.01 -0.22 -0.34 -0.04 2.39 1.78 1okcA1 GLN 64 HE21 0.08 0.00 -0.03 -0.04 6.97 6.98 1okcA1 GLN 64 HE22 0.10 -0.05 -0.06 -0.04 7.69 7.63 1okcA1 GLY 65 H -0.02 0.37 -0.00 -0.55 8.43 8.23 1okcA1 GLY 65 HA2 0.06 0.03 0.48 -0.51 4.01 4.08 1okcA1 GLY 65 HA3 0.04 0.10 0.82 -0.51 4.01 4.46 1okcA1 PHE 66 H 0.24 0.17 0.19 -0.55 8.34 8.38 1okcA1 PHE 66 HA 0.01 0.08 0.37 -0.75 4.62 4.33 1okcA1 PHE 66 HB2 0.12 0.03 0.15 -0.04 3.15 3.42 1okcA1 PHE 66 HB3 0.14 -0.04 0.12 -0.04 3.06 3.25 1okcA1 PHE 66 HD2 0.29 -0.01 -0.06 -0.04 7.28 7.47 1okcA1 PHE 66 HE2 0.25 0.01 -0.02 -0.04 7.38 7.58 1okcA1 PHE 66 HZ 0.34 0.02 -0.01 -0.04 7.32 7.63 1okcA1 LEU 67 H 0.25 0.08 -0.17 -0.55 8.37 7.99 1okcA1 LEU 67 HA 0.38 0.06 0.39 -0.75 4.35 4.42 1okcA1 LEU 67 HB2 0.16 -0.03 0.09 -0.04 1.64 1.82 1okcA1 LEU 67 HB3 0.12 0.09 -0.09 -0.04 1.64 1.72 1okcA1 LEU 67 HG 0.08 -0.01 0.01 -0.04 1.64 1.69 1okcA1 LEU 67 HD13 0.05 0.00 0.02 -0.04 0.93 0.96 1okcA1 LEU 67 HD23 0.05 0.00 -0.00 -0.04 0.89 0.90 1okcA1 SER 68 H 0.01 0.45 -0.51 -0.55 8.46 7.86 1okcA1 SER 68 HA 0.04 -0.04 0.27 -0.75 4.49 4.00 1okcA1 SER 68 HB2 -0.06 0.02 0.05 -0.04 3.95 3.92 1okcA1 SER 68 HB3 -0.04 0.15 -0.04 -0.04 3.93 3.95 1okcA1 PHE 69 H -0.11 0.45 -0.59 -0.55 8.34 7.54 1okcA1 PHE 69 HA -0.36 0.07 0.41 -0.75 4.62 3.98 1okcA1 PHE 69 HB2 -1.07 0.14 0.10 -0.04 3.15 2.29 1okcA1 PHE 69 HB3 -1.41 -0.09 -0.01 -0.04 3.06 1.51 1okcA1 PHE 69 HD2 -0.71 0.06 0.10 -0.04 7.28 6.69 1okcA1 PHE 69 HE2 -0.08 -0.05 0.02 -0.04 7.38 7.23 1okcA1 PHE 69 HZ -0.07 0.23 0.14 -0.04 7.32 7.57 1okcA1 TRP 70 H 0.34 0.55 -0.28 -0.55 7.97 8.03 1okcA1 TRP 70 HA -0.01 0.18 0.69 -0.75 4.62 4.74 1okcA1 TRP 70 HB2 -0.01 0.11 0.08 -0.04 3.23 3.37 1okcA1 TRP 70 HB3 -0.01 -0.16 0.16 -0.04 3.23 3.18 1okcA1 TRP 70 HD1 -0.02 -0.07 0.07 -0.04 7.22 7.15 1okcA1 TRP 70 HE1 -0.04 0.38 0.07 -0.04 10.20 10.57 1okcA1 TRP 70 HE3 -0.08 0.21 0.09 -0.04 7.59 7.77 1okcA1 TRP 70 HZ2 -0.04 0.03 0.00 -0.04 7.44 7.39 1okcA1 TRP 70 HZ3 -0.78 0.03 -0.09 -0.04 7.13 6.25 1okcA1 TRP 70 HH2 -0.09 -0.03 -0.02 -0.04 7.19 7.00 1okcA1 ARG 71 H 0.03 0.60 -0.44 -0.55 8.46 8.10 1okcA1 ARG 71 HA 0.07 -0.13 0.41 -0.75 4.34 3.93 1okcA1 ARG 71 HB2 0.01 0.03 0.16 -0.04 1.90 2.06 1okcA1 ARG 71 HB3 -0.01 0.14 0.09 -0.04 1.80 1.97 1okcA1 ARG 71 HG2 0.02 0.02 -0.29 -0.04 1.67 1.38 1okcA1 ARG 71 HG3 0.04 -0.21 -0.01 -0.04 1.67 1.45 1okcA1 ARG 71 HD2 0.00 0.27 0.09 -0.04 3.22 3.55 1okcA1 ARG 71 HD3 0.04 -0.11 0.06 -0.04 3.22 3.16 1okcA1 GLY 72 H 0.04 0.03 0.18 -0.55 8.43 8.14 1okcA1 GLY 72 HA2 -0.00 -0.13 0.31 -0.51 4.01 3.68 1okcA1 GLY 72 HA3 -0.02 0.31 0.53 -0.51 4.01 4.33 1okcA1 ASN 73 H 0.08 0.61 -0.18 -0.55 8.53 8.50 1okcA1 ASN 73 HA 0.04 0.11 0.42 -0.75 4.76 4.58 1okcA1 ASN 73 HB2 0.16 0.11 0.02 -0.04 2.88 3.12 1okcA1 ASN 73 HB3 0.21 0.07 0.10 -0.04 2.79 3.12 1okcA1 ASN 73 HD21 0.11 0.01 -0.02 -0.04 7.03 7.10 1okcA1 ASN 73 HD22 0.13 -0.01 -0.11 -0.04 7.74 7.71 1okcA1 LEU 74 H 0.05 0.08 -0.20 -0.55 8.37 7.75 1okcA1 LEU 74 HA 0.04 0.11 0.38 -0.75 4.35 4.12 1okcA1 LEU 74 HB2 0.03 -0.01 0.11 -0.04 1.64 1.74 1okcA1 LEU 74 HB3 0.03 -0.02 -0.02 -0.04 1.64 1.58 1okcA1 LEU 74 HG 0.02 0.05 0.04 -0.04 1.64 1.71 1okcA1 LEU 74 HD13 0.02 -0.01 -0.00 -0.04 0.93 0.89 1okcA1 LEU 74 HD23 0.03 0.01 0.01 -0.04 0.89 0.90 1okcA1 ALA 75 H 0.01 0.22 -0.25 -0.55 8.40 7.84 1okcA1 ALA 75 HA 0.03 -0.01 0.38 -0.75 4.34 3.98 1okcA1 ALA 75 HB3 -0.01 0.03 0.07 -0.04 1.41 1.46 1okcA1 ASN 76 H 0.02 0.22 -0.38 -0.55 8.53 7.84 1okcA1 ASN 76 HA 0.00 0.00 0.35 -0.75 4.76 4.36 1okcA1 ASN 76 HB2 0.03 0.27 0.15 -0.04 2.88 3.29 1okcA1 ASN 76 HB3 0.01 -0.03 -0.09 -0.04 2.79 2.63 1okcA1 ASN 76 HD21 -0.02 0.02 -0.07 -0.04 7.03 6.93 1okcA1 ASN 76 HD22 0.02 0.02 -0.04 -0.04 7.74 7.70 1okcA1 VAL 77 H 0.04 0.35 -0.10 -0.55 8.24 7.98 1okcA1 VAL 77 HA 0.00 0.09 0.48 -0.75 4.13 3.95 1okcA1 VAL 77 HB 0.04 -0.02 0.13 -0.04 2.12 2.23 1okcA1 VAL 77 HG13 0.02 0.05 0.06 -0.04 0.97 1.05 1okcA1 VAL 77 HG23 0.06 0.04 -0.04 -0.04 0.95 0.96 1okcA1 ILE 78 H 0.08 0.33 -0.29 -0.55 8.25 7.81 1okcA1 ILE 78 HA 0.32 0.11 0.69 -0.75 4.18 4.55 1okcA1 ILE 78 HB 0.08 0.06 0.13 -0.04 1.89 2.13 1okcA1 ILE 78 HG12 0.09 -0.02 -0.01 -0.04 1.49 1.51 1okcA1 ILE 78 HG13 0.08 0.04 -0.04 -0.04 1.21 1.25 1okcA1 ILE 78 HG23 0.13 -0.02 -0.18 -0.04 0.93 0.82 1okcA1 ILE 78 HD13 0.05 -0.03 -0.08 -0.04 0.88 0.77 1okcA1 ARG 79 H 0.07 0.60 0.07 -0.55 8.46 8.65 1okcA1 ARG 79 HA 0.08 -0.03 0.34 -0.75 4.34 3.98 1okcA1 ARG 79 HB2 0.02 0.23 0.13 -0.04 1.90 2.24 1okcA1 ARG 79 HB3 0.01 0.03 -0.01 -0.04 1.80 1.79 1okcA1 ARG 79 HG2 0.02 -0.09 -0.02 -0.04 1.67 1.54 1okcA1 ARG 79 HG3 0.03 -0.01 0.05 -0.04 1.67 1.69 1okcA1 ARG 79 HD2 -0.02 -0.03 -0.09 -0.04 3.22 3.04 1okcA1 ARG 79 HD3 -0.03 0.04 -0.09 -0.04 3.22 3.10 1okcA1 TYR 80 H 0.04 0.25 -0.36 -0.55 8.29 7.68 1okcA1 TYR 80 HA -0.14 -0.02 0.33 -0.75 4.56 3.97 1okcA1 TYR 80 HB2 -0.28 0.03 0.05 -0.04 3.06 2.82 1okcA1 TYR 80 HB3 -0.61 0.12 0.03 -0.04 2.98 2.48 1okcA1 TYR 80 HD2 -0.96 0.02 -0.18 -0.04 7.15 5.98 1okcA1 TYR 80 HE2 -0.82 0.04 -0.08 -0.04 6.85 5.96 1okcA1 PHE 81 H -0.01 0.40 -0.15 -0.55 8.34 8.03 1okcA1 PHE 81 HA 0.13 0.00 0.42 -0.75 4.62 4.42 1okcA1 PHE 81 HB2 0.13 0.15 0.17 -0.04 3.15 3.55 1okcA1 PHE 81 HB3 0.24 -0.06 0.03 -0.04 3.06 3.23 1okcA1 PHE 81 HD2 0.04 0.07 0.10 -0.04 7.28 7.45 1okcA1 PHE 81 HE2 -0.13 0.08 0.06 -0.04 7.38 7.34 1okcA1 PHE 81 HZ -0.16 0.01 -0.03 -0.04 7.32 7.10 1okcA1 PRO 82 HA 0.13 0.04 0.52 -0.51 4.44 4.62 1okcA1 PRO 82 HB2 0.10 0.02 -0.01 -0.04 2.28 2.34 1okcA1 PRO 82 HB3 0.12 0.01 0.08 -0.04 2.02 2.18 1okcA1 PRO 82 HG2 0.10 0.11 0.13 -0.04 2.03 2.34 1okcA1 PRO 82 HG3 0.13 -0.00 0.01 -0.04 2.03 2.13 1okcA1 PRO 82 HD2 0.22 0.33 0.04 -0.04 3.68 4.23 1okcA1 PRO 82 HD3 0.25 0.05 0.09 -0.04 3.65 4.00 1okcA1 THR 83 H 0.02 0.64 -0.16 -0.55 8.28 8.23 1okcA1 THR 83 HA 0.02 -0.02 0.36 -0.75 4.39 3.99 1okcA1 THR 83 HB -0.13 0.10 0.10 -0.04 4.32 4.35 1okcA1 THR 83 HG23 -0.04 -0.02 -0.12 -0.04 1.22 0.99 1okcA1 GLN 84 H -0.23 0.82 0.02 -0.55 8.47 8.53 1okcA1 GLN 84 HA -0.03 -0.03 0.49 -0.75 4.36 4.04 1okcA1 GLN 84 HB2 -0.17 0.12 0.12 -0.04 2.15 2.18 1okcA1 GLN 84 HB3 0.03 -0.06 0.05 -0.04 2.02 1.99 1okcA1 GLN 84 HG2 -1.08 0.17 0.11 -0.04 2.40 1.56 1okcA1 GLN 84 HG3 -1.43 -0.02 -0.00 -0.04 2.39 0.90 1okcA1 GLN 84 HE21 -0.08 -0.01 -0.06 -0.04 6.97 6.78 1okcA1 GLN 84 HE22 -0.25 0.01 -0.06 -0.04 7.69 7.34 1okcA1 ALA 85 H 0.14 0.52 -0.21 -0.55 8.40 8.31 1okcA1 ALA 85 HA 0.06 0.00 0.47 -0.75 4.34 4.11 1okcA1 ALA 85 HB3 0.07 0.03 0.14 -0.04 1.41 1.61 1okcA1 LEU 86 H 0.06 0.69 -0.07 -0.55 8.37 8.50 1okcA1 LEU 86 HA 0.14 0.01 0.44 -0.75 4.35 4.18 1okcA1 LEU 86 HB2 0.03 0.17 0.21 -0.04 1.64 2.01 1okcA1 LEU 86 HB3 0.03 -0.08 0.00 -0.04 1.64 1.56 1okcA1 LEU 86 HG -0.12 0.08 0.08 -0.04 1.64 1.64 1okcA1 LEU 86 HD13 -0.12 -0.02 -0.01 -0.04 0.93 0.75 1okcA1 LEU 86 HD23 -0.51 -0.01 -0.01 -0.04 0.89 0.32 1okcA1 ASN 87 H 0.11 0.55 -0.06 -0.55 8.53 8.59 1okcA1 ASN 87 HA 0.17 -0.10 0.52 -0.75 4.76 4.59 1okcA1 ASN 87 HB2 0.10 0.13 0.20 -0.04 2.88 3.26 1okcA1 ASN 87 HB3 0.11 -0.06 0.03 -0.04 2.79 2.83 1okcA1 ASN 87 HD21 0.02 -0.02 -0.05 -0.04 7.03 6.94 1okcA1 ASN 87 HD22 0.02 -0.00 -0.03 -0.04 7.74 7.69 1okcA1 PHE 88 H 0.27 0.56 -0.28 -0.55 8.34 8.34 1okcA1 PHE 88 HA 0.05 -0.04 0.37 -0.75 4.62 4.24 1okcA1 PHE 88 HB2 0.12 0.06 0.17 -0.04 3.15 3.45 1okcA1 PHE 88 HB3 0.02 0.24 0.16 -0.04 3.06 3.45 1okcA1 PHE 88 HD2 0.04 0.01 -0.02 -0.04 7.28 7.27 1okcA1 PHE 88 HE2 -0.16 -0.02 -0.00 -0.04 7.38 7.15 1okcA1 PHE 88 HZ -0.35 -0.02 0.00 -0.04 7.32 6.91 1okcA1 ALA 89 H 0.09 0.32 -0.37 -0.55 8.40 7.89 1okcA1 ALA 89 HA -0.35 0.14 0.83 -0.75 4.34 4.21 1okcA1 ALA 89 HB3 -0.26 0.00 0.08 -0.04 1.41 1.19 1okcA1 PHE 90 H 0.12 0.31 0.02 -0.55 8.34 8.24 1okcA1 PHE 90 HA -0.27 0.24 1.20 -0.75 4.62 5.04 1okcA1 PHE 90 HB2 0.03 0.05 0.11 -0.04 3.15 3.30 1okcA1 PHE 90 HB3 -0.25 -0.06 -0.04 -0.04 3.06 2.67 1okcA1 PHE 90 HD2 -0.21 0.15 0.04 -0.04 7.28 7.22 1okcA1 PHE 90 HE2 -0.03 -0.01 -0.02 -0.04 7.38 7.27 1okcA1 PHE 90 HZ 0.04 -0.01 -0.03 -0.04 7.32 7.28 1okcA1 LYS 91 H 0.15 0.32 0.29 -0.55 8.42 8.63 1okcA1 LYS 91 HA 0.22 0.01 0.37 -0.75 4.32 4.17 1okcA1 LYS 91 HB2 0.12 -0.04 0.25 -0.04 1.87 2.16 1okcA1 LYS 91 HB3 0.07 0.04 0.12 -0.04 1.79 1.98 1okcA1 LYS 91 HG2 0.08 -0.01 -0.16 -0.04 1.46 1.33 1okcA1 LYS 91 HG3 0.11 -0.02 0.04 -0.04 1.46 1.55 1okcA1 LYS 91 HD2 0.08 -0.01 0.01 -0.04 1.69 1.73 1okcA1 LYS 91 HD3 0.08 0.02 -0.03 -0.04 1.68 1.70 1okcA1 LYS 91 HE2 0.06 -0.01 -0.05 -0.04 2.99 2.95 1okcA1 LYS 91 HE3 0.05 -0.01 -0.03 -0.04 2.99 2.97 1okcA1 ASP 92 H -0.03 0.25 -0.12 -0.55 8.40 7.96 1okcA1 ASP 92 HA 0.02 0.06 0.46 -0.75 4.63 4.42 1okcA1 ASP 92 HB2 -0.03 0.02 0.07 -0.04 2.71 2.73 1okcA1 ASP 92 HB3 -0.09 0.07 0.02 -0.04 2.70 2.65 1okcA1 LYS 93 H -0.12 0.24 -0.28 -0.55 8.42 7.70 1okcA1 LYS 93 HA -0.10 0.01 0.43 -0.75 4.32 3.91 1okcA1 LYS 93 HB2 -0.31 0.16 0.17 -0.04 1.87 1.85 1okcA1 LYS 93 HB3 -0.20 -0.04 0.04 -0.04 1.79 1.55 1okcA1 LYS 93 HG2 -0.23 0.01 0.02 -0.04 1.46 1.22 1okcA1 LYS 93 HG3 -0.27 0.08 0.10 -0.04 1.46 1.32 1okcA1 LYS 93 HD2 -0.14 -0.02 0.04 -0.04 1.69 1.53 1okcA1 LYS 93 HD3 -0.13 -0.08 -0.03 -0.04 1.68 1.40 1okcA1 LYS 93 HE2 -0.20 0.04 0.01 -0.04 2.99 2.79 1okcA1 LYS 93 HE3 -0.18 0.02 0.03 -0.04 2.99 2.82 1okcA1 TYR 94 H -0.02 0.57 -0.11 -0.55 8.29 8.18 1okcA1 TYR 94 HA 0.03 0.03 0.45 -0.75 4.56 4.31 1okcA1 TYR 94 HB2 0.13 0.14 0.11 -0.04 3.06 3.41 1okcA1 TYR 94 HB3 0.29 -0.04 0.05 -0.04 2.98 3.24 1okcA1 TYR 94 HD2 0.13 -0.03 -0.09 -0.04 7.15 7.12 1okcA1 TYR 94 HE2 0.08 -0.00 -0.10 -0.04 6.85 6.79 1okcA1 LYS 95 H 0.13 0.40 -0.21 -0.55 8.42 8.19 1okcA1 LYS 95 HA 0.10 0.02 0.39 -0.75 4.32 4.08 1okcA1 LYS 95 HB2 0.04 0.13 0.20 -0.04 1.87 2.19 1okcA1 LYS 95 HB3 0.03 -0.04 -0.02 -0.04 1.79 1.71 1okcA1 LYS 95 HG2 0.02 -0.03 0.00 -0.04 1.46 1.40 1okcA1 LYS 95 HG3 0.08 0.13 0.04 -0.04 1.46 1.68 1okcA1 LYS 95 HD2 0.04 -0.03 -0.05 -0.04 1.69 1.61 1okcA1 LYS 95 HD3 0.03 -0.02 -0.03 -0.04 1.68 1.63 1okcA1 LYS 95 HE2 0.03 -0.01 -0.04 -0.04 2.99 2.93 1okcA1 LYS 95 HE3 0.05 0.00 -0.08 -0.04 2.99 2.92 1okcA1 GLN 96 H 0.01 0.60 -0.09 -0.55 8.47 8.45 1okcA1 GLN 96 HA -0.00 -0.02 0.42 -0.75 4.36 3.99 1okcA1 GLN 96 HB2 -0.04 0.13 0.18 -0.04 2.15 2.37 1okcA1 GLN 96 HB3 -0.04 -0.05 0.03 -0.04 2.02 1.93 1okcA1 GLN 96 HG2 -0.01 -0.07 0.03 -0.04 2.40 2.31 1okcA1 GLN 96 HG3 -0.02 0.23 0.06 -0.04 2.39 2.62 1okcA1 GLN 96 HE21 -0.07 -0.02 -0.05 -0.04 6.97 6.79 1okcA1 GLN 96 HE22 -0.07 -0.00 -0.22 -0.04 7.69 7.36 1okcA1 ILE 97 H -0.04 0.58 -0.14 -0.55 8.25 8.10 1okcA1 ILE 97 HA -0.14 0.01 0.44 -0.75 4.18 3.75 1okcA1 ILE 97 HB -0.27 0.05 0.22 -0.04 1.89 1.84 1okcA1 ILE 97 HG12 -0.13 -0.06 0.04 -0.04 1.49 1.30 1okcA1 ILE 97 HG13 -0.10 0.20 0.12 -0.04 1.21 1.38 1okcA1 ILE 97 HG23 -0.59 -0.02 -0.12 -0.04 0.93 0.16 1okcA1 ILE 97 HD13 -0.06 -0.04 -0.08 -0.04 0.88 0.66 1okcA1 PHE 98 H 0.02 0.70 0.01 -0.55 8.34 8.52 1okcA1 PHE 98 HA -0.03 0.12 0.69 -0.75 4.62 4.65 1okcA1 PHE 98 HB2 -0.07 0.07 0.10 -0.04 3.15 3.21 1okcA1 PHE 98 HB3 -0.09 -0.07 0.19 -0.04 3.06 3.04 1okcA1 PHE 98 HD2 -0.01 0.06 -0.00 -0.04 7.28 7.29 1okcA1 PHE 98 HE2 -0.11 -0.04 -0.04 -0.04 7.38 7.16 1okcA1 PHE 98 HZ -0.06 -0.03 -0.04 -0.04 7.32 7.15 1okcA1 LEU 99 H 0.03 0.41 -0.16 -0.55 8.37 8.10 1okcA1 LEU 99 HA -0.04 0.18 0.98 -0.75 4.35 4.71 1okcA1 LEU 99 HB2 -0.05 0.20 0.05 -0.04 1.64 1.81 1okcA1 LEU 99 HB3 -0.09 -0.12 0.07 -0.04 1.64 1.46 1okcA1 LEU 99 HG -0.14 -0.01 -0.43 -0.04 1.64 1.02 1okcA1 LEU 99 HD13 -0.37 -0.03 -0.08 -0.04 0.93 0.40 1okcA1 LEU 99 HD23 -0.59 0.04 0.03 -0.04 0.89 0.33 1okcA1 GLY 100 H -0.00 0.44 0.01 -0.55 8.43 8.33 1okcA1 GLY 100 HA2 0.02 -0.10 0.46 -0.51 4.01 3.88 1okcA1 GLY 100 HA3 -0.00 0.14 0.41 -0.51 4.01 4.05 1okcA1 GLY 101 H 0.03 0.08 0.19 -0.55 8.43 8.18 1okcA1 GLY 101 HA2 0.03 -0.05 0.33 -0.51 4.01 3.80 1okcA1 GLY 101 HA3 0.02 0.11 0.47 -0.51 4.01 4.11 1okcA1 VAL 102 H 0.06 0.56 -0.33 -0.55 8.24 7.98 1okcA1 VAL 102 HA 0.07 0.10 0.73 -0.75 4.13 4.27 1okcA1 VAL 102 HB 0.07 0.08 -0.11 -0.04 2.12 2.12 1okcA1 VAL 102 HG13 0.13 0.21 0.07 -0.04 0.97 1.34 1okcA1 VAL 102 HG23 0.16 -0.05 -0.32 -0.04 0.95 0.70 1okcA1 ASP 103 H 0.07 0.18 0.09 -0.55 8.40 8.20 1okcA1 ASP 103 HA 0.04 0.14 0.69 -0.75 4.63 4.74 1okcA1 ASP 103 HB2 0.05 0.14 0.08 -0.04 2.71 2.93 1okcA1 ASP 103 HB3 0.06 -0.04 0.16 -0.04 2.70 2.83 1okcA1 ARG 104 H -0.11 0.28 0.12 -0.55 8.46 8.19 1okcA1 ARG 104 HA -0.40 0.10 0.23 -0.75 4.34 3.52 1okcA1 ARG 104 HB2 -0.79 0.09 0.09 -0.04 1.90 1.25 1okcA1 ARG 104 HB3 -0.57 -0.05 0.10 -0.04 1.80 1.23 1okcA1 ARG 104 HG2 -0.65 0.01 -0.20 -0.04 1.67 0.79 1okcA1 ARG 104 HG3 -1.02 0.01 -0.01 -0.04 1.67 0.60 1okcA1 ARG 104 HD2 -0.40 0.02 -0.04 -0.04 3.22 2.76 1okcA1 ARG 104 HD3 -0.95 0.02 -0.01 -0.04 3.22 2.23 1okcA1 HIS 105 H -0.17 0.04 -0.22 -0.55 8.41 7.52 1okcA1 HIS 105 HA -0.02 0.16 0.48 -0.75 4.63 4.50 1okcA1 HIS 105 HB2 -0.01 -0.06 0.06 -0.04 3.26 3.21 1okcA1 HIS 105 HB3 -0.01 0.06 -0.02 -0.04 3.20 3.18 1okcA1 HIS 105 HD2 -0.03 -0.01 0.02 -0.04 6.97 6.90 1okcA1 HIS 105 HE1 -0.03 0.05 -0.03 -0.04 7.75 7.69 1okcA1 LYS 106 H 0.09 0.03 -0.13 -0.55 8.42 7.86 1okcA1 LYS 106 HA 0.07 0.17 0.64 -0.75 4.32 4.45 1okcA1 LYS 106 HB2 0.06 -0.01 0.06 -0.04 1.87 1.94 1okcA1 LYS 106 HB3 0.06 0.03 0.12 -0.04 1.79 1.95 1okcA1 LYS 106 HG2 0.08 -0.10 -0.01 -0.04 1.46 1.39 1okcA1 LYS 106 HG3 0.05 0.03 0.02 -0.04 1.46 1.52 1okcA1 LYS 106 HD2 0.04 0.02 0.02 -0.04 1.69 1.72 1okcA1 LYS 106 HD3 0.05 0.05 -0.00 -0.04 1.68 1.74 1okcA1 LYS 106 HE2 0.02 0.00 -0.02 -0.04 2.99 2.95 1okcA1 LYS 106 HE3 0.02 0.03 -0.03 -0.04 2.99 2.97 1okcA1 GLN 107 H 0.05 0.45 -0.39 -0.55 8.47 8.04 1okcA1 GLN 107 HA 0.12 0.17 0.89 -0.75 4.36 4.79 1okcA1 GLN 107 HB2 0.10 0.11 0.08 -0.04 2.15 2.40 1okcA1 GLN 107 HB3 0.11 -0.13 0.13 -0.04 2.02 2.09 1okcA1 GLN 107 HG2 0.09 0.07 -0.07 -0.04 2.40 2.45 1okcA1 GLN 107 HG3 0.07 -0.09 -0.38 -0.04 2.39 1.95 1okcA1 GLN 107 HE21 0.06 0.08 0.00 -0.04 6.97 7.08 1okcA1 GLN 107 HE22 0.08 -0.01 0.01 -0.04 7.69 7.73 1okcA1 PHE 108 H 0.15 0.25 -0.14 -0.55 8.34 8.05 1okcA1 PHE 108 HA -0.09 0.21 0.36 -0.75 4.62 4.34 1okcA1 PHE 108 HB2 -0.22 0.13 0.12 -0.04 3.15 3.14 1okcA1 PHE 108 HB3 -0.42 -0.08 0.12 -0.04 3.06 2.64 1okcA1 PHE 108 HD2 -1.35 0.00 -0.05 -0.04 7.28 5.84 1okcA1 PHE 108 HE2 -1.34 0.02 -0.04 -0.04 7.38 5.98 1okcA1 PHE 108 HZ -0.44 0.04 -0.03 -0.04 7.32 6.85 1okcA1 TRP 109 H 0.19 0.13 -0.08 -0.55 7.97 7.66 1okcA1 TRP 109 HA -0.07 0.09 0.50 -0.75 4.62 4.39 1okcA1 TRP 109 HB2 0.10 0.00 0.08 -0.04 3.23 3.37 1okcA1 TRP 109 HB3 0.07 0.04 0.01 -0.04 3.23 3.31 1okcA1 TRP 109 HD1 0.13 0.01 0.03 -0.04 7.22 7.36 1okcA1 TRP 109 HE1 0.05 0.04 0.01 -0.04 10.20 10.25 1okcA1 TRP 109 HE3 -0.05 -0.05 0.04 -0.04 7.59 7.48 1okcA1 TRP 109 HZ2 -0.04 0.02 -0.01 -0.04 7.44 7.38 1okcA1 TRP 109 HZ3 -0.53 0.02 -0.01 -0.04 7.13 6.57 1okcA1 TRP 109 HH2 -0.09 0.03 -0.01 -0.04 7.19 7.08 1okcA1 ARG 110 H 0.22 0.11 -0.16 -0.55 8.46 8.08 1okcA1 ARG 110 HA 0.13 0.05 0.40 -0.75 4.34 4.16 1okcA1 ARG 110 HB2 0.12 -0.02 0.09 -0.04 1.90 2.04 1okcA1 ARG 110 HB3 0.12 0.07 0.09 -0.04 1.80 2.03 1okcA1 ARG 110 HG2 0.08 -0.00 -0.03 -0.04 1.67 1.68 1okcA1 ARG 110 HG3 0.07 0.05 -0.23 -0.04 1.67 1.53 1okcA1 ARG 110 HD2 0.06 -0.05 0.12 -0.04 3.22 3.31 1okcA1 ARG 110 HD3 0.07 -0.03 0.03 -0.04 3.22 3.24 1okcA1 TYR 111 H 0.11 0.49 -0.32 -0.55 8.29 8.02 1okcA1 TYR 111 HA -0.05 0.08 0.42 -0.75 4.56 4.25 1okcA1 TYR 111 HB2 -0.08 0.05 -0.04 -0.04 3.06 2.94 1okcA1 TYR 111 HB3 -0.23 0.15 0.10 -0.04 2.98 2.97 1okcA1 TYR 111 HD2 -0.10 0.02 -0.20 -0.04 7.15 6.83 1okcA1 TYR 111 HE2 -0.04 0.02 -0.03 -0.04 6.85 6.76 1okcA1 PHE 112 H -0.08 0.59 0.05 -0.55 8.34 8.35 1okcA1 PHE 112 HA -0.24 0.01 0.41 -0.75 4.62 4.05 1okcA1 PHE 112 HB2 -0.83 0.08 0.15 -0.04 3.15 2.51 1okcA1 PHE 112 HB3 -0.01 0.04 0.22 -0.04 3.06 3.27 1okcA1 PHE 112 HD2 -0.02 0.01 -0.07 -0.04 7.28 7.15 1okcA1 PHE 112 HE2 0.13 -0.01 -0.05 -0.04 7.38 7.42 1okcA1 PHE 112 HZ 0.13 0.08 0.08 -0.04 7.32 7.57 1okcA1 ALA 113 H 0.17 0.74 -0.03 -0.55 8.40 8.74 1okcA1 ALA 113 HA -0.05 -0.03 0.42 -0.75 4.34 3.93 1okcA1 ALA 113 HB3 0.07 0.01 0.08 -0.04 1.41 1.54 1okcA1 GLY 114 H -0.12 0.50 -0.27 -0.55 8.43 7.99 1okcA1 GLY 114 HA2 -0.11 -0.02 0.47 -0.51 4.01 3.84 1okcA1 GLY 114 HA3 -0.16 0.24 0.34 -0.51 4.01 3.92 1okcA1 ASN 115 H -0.41 0.62 -0.21 -0.55 8.53 7.99 1okcA1 ASN 115 HA -0.37 -0.02 0.39 -0.75 4.76 4.01 1okcA1 ASN 115 HB2 -0.50 0.09 0.12 -0.04 2.88 2.54 1okcA1 ASN 115 HB3 -0.64 0.14 0.17 -0.04 2.79 2.42 1okcA1 ASN 115 HD21 -2.43 -0.04 -0.04 -0.04 7.03 4.49 1okcA1 ASN 115 HD22 -1.25 0.04 -0.07 -0.04 7.74 6.42 1okcA1 LEU 116 H -0.48 0.54 -0.08 -0.55 8.37 7.81 1okcA1 LEU 116 HA -0.39 0.01 0.46 -0.75 4.35 3.67 1okcA1 LEU 116 HB2 -0.29 0.12 0.17 -0.04 1.64 1.59 1okcA1 LEU 116 HB3 -0.24 -0.07 0.01 -0.04 1.64 1.30 1okcA1 LEU 116 HG -0.85 0.17 0.01 -0.04 1.64 0.92 1okcA1 LEU 116 HD13 -0.04 -0.02 -0.02 -0.04 0.93 0.82 1okcA1 LEU 116 HD23 -0.40 0.00 -0.09 -0.04 0.89 0.37 1okcA1 ALA 117 H -0.38 0.66 -0.10 -0.55 8.40 8.03 1okcA1 ALA 117 HA -0.46 -0.02 0.43 -0.75 4.34 3.53 1okcA1 ALA 117 HB3 -0.93 0.03 0.10 -0.04 1.41 0.57 1okcA1 SER 118 H -0.41 0.62 -0.20 -0.55 8.46 7.92 1okcA1 SER 118 HA -0.06 -0.00 0.38 -0.75 4.49 4.05 1okcA1 SER 118 HB2 0.03 0.11 0.01 -0.04 3.95 4.06 1okcA1 SER 118 HB3 -0.15 0.11 0.14 -0.04 3.93 3.99 1okcA1 GLY 119 H -0.24 0.66 -0.07 -0.55 8.43 8.23 1okcA1 GLY 119 HA2 -0.07 -0.01 0.44 -0.51 4.01 3.86 1okcA1 GLY 119 HA3 -0.14 0.09 0.32 -0.51 4.01 3.77 1okcA1 GLY 120 H -0.23 0.74 -0.14 -0.55 8.43 8.25 1okcA1 GLY 120 HA2 -0.13 -0.03 0.38 -0.51 4.01 3.72 1okcA1 GLY 120 HA3 -0.19 0.09 0.30 -0.51 4.01 3.71 1okcA1 ALA 121 H -0.33 0.68 -0.18 -0.55 8.40 8.02 1okcA1 ALA 121 HA -0.27 -0.01 0.46 -0.75 4.34 3.77 1okcA1 ALA 121 HB3 -0.75 0.02 0.11 -0.04 1.41 0.74 1okcA1 ALA 122 H -0.14 0.64 -0.09 -0.55 8.40 8.25 1okcA1 ALA 122 HA 0.26 -0.00 0.42 -0.75 4.34 4.26 1okcA1 ALA 122 HB3 0.15 0.01 0.10 -0.04 1.41 1.64 1okcA1 GLY 123 H -0.05 0.65 -0.15 -0.55 8.43 8.33 1okcA1 GLY 123 HA2 0.01 -0.00 0.43 -0.51 4.01 3.93 1okcA1 GLY 123 HA3 -0.04 0.10 0.30 -0.51 4.01 3.86 1okcA1 ALA 124 H -0.05 0.66 -0.04 -0.55 8.40 8.43 1okcA1 ALA 124 HA -0.01 -0.01 0.40 -0.75 4.34 3.97 1okcA1 ALA 124 HB3 0.05 0.01 0.09 -0.04 1.41 1.53 1okcA1 THR 125 H 0.02 0.50 -0.30 -0.55 8.28 7.96 1okcA1 THR 125 HA 0.07 0.02 0.41 -0.75 4.39 4.13 1okcA1 THR 125 HB 0.01 0.08 0.15 -0.04 4.32 4.53 1okcA1 THR 125 HG23 -0.72 -0.02 -0.09 -0.04 1.22 0.34 1okcA1 SER 126 H 0.07 0.58 -0.09 -0.55 8.46 8.48 1okcA1 SER 126 HA 0.13 0.02 0.44 -0.75 4.49 4.33 1okcA1 SER 126 HB2 0.07 0.11 0.18 -0.04 3.95 4.26 1okcA1 SER 126 HB3 0.08 -0.10 0.05 -0.04 3.93 3.91 1okcA1 LEU 127 H 0.15 0.70 -0.11 -0.55 8.37 8.56 1okcA1 LEU 127 HA 0.24 -0.12 0.40 -0.75 4.35 4.11 1okcA1 LEU 127 HB2 0.16 0.14 0.12 -0.04 1.64 2.02 1okcA1 LEU 127 HB3 0.41 -0.06 0.02 -0.04 1.64 1.97 1okcA1 LEU 127 HG 0.03 0.14 0.03 -0.04 1.64 1.80 1okcA1 LEU 127 HD13 -0.12 -0.01 -0.12 -0.04 0.93 0.63 1okcA1 LEU 127 HD23 0.05 -0.03 -0.05 -0.04 0.89 0.82 1okcA1 CYS 128 H 0.32 0.44 -0.48 -0.55 8.50 8.24 1okcA1 CYS 128 HA 0.14 -0.03 0.41 -0.75 4.58 4.34 1okcA1 CYS 128 HB2 0.12 0.32 0.17 -0.04 2.97 3.54 1okcA1 CYS 128 HB3 -0.33 -0.08 0.03 -0.04 2.97 2.56 1okcA1 PHE 129 H 0.44 0.44 -0.38 -0.55 8.34 8.29 1okcA1 PHE 129 HA 0.15 0.19 0.99 -0.75 4.62 5.19 1okcA1 PHE 129 HB2 0.09 0.09 0.13 -0.04 3.15 3.42 1okcA1 PHE 129 HB3 0.09 -0.07 0.02 -0.04 3.06 3.05 1okcA1 PHE 129 HD2 0.06 0.12 0.04 -0.04 7.28 7.45 1okcA1 PHE 129 HE2 0.01 -0.01 -0.02 -0.04 7.38 7.32 1okcA1 PHE 129 HZ 0.06 -0.03 -0.03 -0.04 7.32 7.29 1okcA1 VAL 130 H 0.27 0.47 0.20 -0.55 8.24 8.63 1okcA1 VAL 130 HA 0.13 0.21 0.93 -0.75 4.13 4.64 1okcA1 VAL 130 HB 0.07 -0.08 0.13 -0.04 2.12 2.19 1okcA1 VAL 130 HG13 0.12 0.03 -0.05 -0.04 0.97 1.03 1okcA1 VAL 130 HG23 0.09 0.04 -0.21 -0.04 0.95 0.84 1okcA1 TYR 131 H 0.26 0.53 -0.03 -0.55 8.29 8.51 1okcA1 TYR 131 HA 0.01 -0.06 0.38 -0.75 4.56 4.14 1okcA1 TYR 131 HB2 0.23 0.17 0.18 -0.04 3.06 3.60 1okcA1 TYR 131 HB3 -0.31 0.08 0.04 -0.04 2.98 2.75 1okcA1 TYR 131 HD2 -0.07 0.12 -0.11 -0.04 7.15 7.04 1okcA1 TYR 131 HE2 0.02 0.05 -0.20 -0.04 6.85 6.67 1okcA1 PRO 132 HA -0.01 0.23 0.49 -0.51 4.44 4.64 1okcA1 PRO 132 HB2 -0.02 -0.01 -0.02 -0.04 2.28 2.19 1okcA1 PRO 132 HB3 -0.08 -0.01 0.08 -0.04 2.02 1.98 1okcA1 PRO 132 HG2 -0.09 0.07 -0.00 -0.04 2.03 1.97 1okcA1 PRO 132 HG3 -0.63 0.06 -0.05 -0.04 2.03 1.37 1okcA1 PRO 132 HD2 0.01 0.18 -0.33 -0.04 3.68 3.49 1okcA1 PRO 132 HD3 -0.24 0.14 -0.13 -0.04 3.65 3.38 1okcA1 LEU 133 H 0.01 0.42 -0.31 -0.55 8.37 7.94 1okcA1 LEU 133 HA 0.01 -0.03 0.49 -0.75 4.35 4.06 1okcA1 LEU 133 HB2 0.01 0.25 0.18 -0.04 1.64 2.05 1okcA1 LEU 133 HB3 0.01 -0.07 0.06 -0.04 1.64 1.60 1okcA1 LEU 133 HG 0.04 0.04 0.07 -0.04 1.64 1.75 1okcA1 LEU 133 HD13 0.07 -0.01 0.03 -0.04 0.93 0.98 1okcA1 LEU 133 HD23 0.04 -0.02 -0.00 -0.04 0.89 0.86 1okcA1 ASP 134 H -0.10 0.35 -0.07 -0.55 8.40 8.03 1okcA1 ASP 134 HA -0.12 0.00 0.39 -0.75 4.63 4.16 1okcA1 ASP 134 HB2 -0.48 0.14 0.15 -0.04 2.71 2.48 1okcA1 ASP 134 HB3 -0.31 0.00 -0.04 -0.04 2.70 2.31 1okcA1 PHE 135 H -0.01 0.65 -0.12 -0.55 8.34 8.30 1okcA1 PHE 135 HA -0.11 0.04 0.38 -0.75 4.62 4.18 1okcA1 PHE 135 HB2 0.07 0.10 0.09 -0.04 3.15 3.37 1okcA1 PHE 135 HB3 -0.06 0.06 0.27 -0.04 3.06 3.29 1okcA1 PHE 135 HD2 -0.01 -0.02 -0.01 -0.04 7.28 7.20 1okcA1 PHE 135 HE2 -0.04 0.09 0.00 -0.04 7.38 7.39 1okcA1 PHE 135 HZ 0.01 -0.00 -0.07 -0.04 7.32 7.21 1okcA1 ALA 136 H 0.06 0.67 -0.04 -0.55 8.40 8.55 1okcA1 ALA 136 HA -0.44 0.02 0.42 -0.75 4.34 3.58 1okcA1 ALA 136 HB3 -0.04 -0.02 0.13 -0.04 1.41 1.44 1okcA1 ARG 137 H -0.10 0.58 -0.21 -0.55 8.46 8.18 1okcA1 ARG 137 HA -0.07 -0.00 0.48 -0.75 4.34 3.99 1okcA1 ARG 137 HB2 -0.06 -0.01 0.14 -0.04 1.90 1.93 1okcA1 ARG 137 HB3 -0.09 0.12 0.13 -0.04 1.80 1.92 1okcA1 ARG 137 HG2 -0.04 0.21 0.04 -0.04 1.67 1.84 1okcA1 ARG 137 HG3 -0.04 -0.11 -0.04 -0.04 1.67 1.43 1okcA1 ARG 137 HD2 -0.07 -0.02 -0.14 -0.04 3.22 2.95 1okcA1 ARG 137 HD3 -0.07 0.03 -0.47 -0.04 3.22 2.67 1okcA1 THR 138 H -0.18 0.50 -0.27 -0.55 8.28 7.77 1okcA1 THR 138 HA -0.11 0.03 0.42 -0.75 4.39 3.98 1okcA1 THR 138 HB -0.21 0.15 0.16 -0.04 4.32 4.37 1okcA1 THR 138 HG23 -0.09 -0.02 -0.14 -0.04 1.22 0.93 1okcA1 ARG 139 H -0.45 0.62 0.04 -0.55 8.46 8.11 1okcA1 ARG 139 HA -0.14 0.07 0.36 -0.75 4.34 3.88 1okcA1 ARG 139 HB2 -0.74 -0.06 0.08 -0.04 1.90 1.13 1okcA1 ARG 139 HB3 -0.39 -0.05 -0.03 -0.04 1.80 1.29 1okcA1 ARG 139 HG2 -1.30 0.15 0.01 -0.04 1.67 0.49 1okcA1 ARG 139 HG3 -1.01 -0.03 -0.05 -0.04 1.67 0.55 1okcA1 ARG 139 HD2 -0.18 -0.08 -0.18 -0.04 3.22 2.74 1okcA1 ARG 139 HD3 -0.13 0.25 -0.26 -0.04 3.22 3.04 1okcA1 LEU 140 H -0.19 0.67 -0.22 -0.55 8.37 8.08 1okcA1 LEU 140 HA 0.07 -0.02 0.42 -0.75 4.35 4.07 1okcA1 LEU 140 HB2 -0.06 0.18 0.08 -0.04 1.64 1.80 1okcA1 LEU 140 HB3 0.00 -0.10 -0.19 -0.04 1.64 1.32 1okcA1 LEU 140 HG -0.15 0.06 -0.05 -0.04 1.64 1.46 1okcA1 LEU 140 HD13 -0.03 -0.07 -0.19 -0.04 0.93 0.61 1okcA1 LEU 140 HD23 0.09 -0.02 -0.19 -0.04 0.89 0.72 1okcA1 ALA 141 H -0.07 0.41 -0.25 -0.55 8.40 7.96 1okcA1 ALA 141 HA -0.03 0.09 0.36 -0.75 4.34 4.01 1okcA1 ALA 141 HB3 -0.05 0.01 0.11 -0.04 1.41 1.43 1okcA1 ALA 142 H -0.02 0.45 -0.32 -0.55 8.40 7.97 1okcA1 ALA 142 HA 0.02 0.01 0.32 -0.75 4.34 3.94 1okcA1 ALA 142 HB3 0.01 -0.01 -0.02 -0.04 1.41 1.36 1okcA1 ASP 143 H 0.05 0.29 -0.46 -0.55 8.40 7.73 1okcA1 ASP 143 HA 0.04 -0.10 0.52 -0.75 4.63 4.33 1okcA1 ASP 143 HB2 0.17 0.07 0.17 -0.04 2.71 3.08 1okcA1 ASP 143 HB3 0.08 0.23 0.23 -0.04 2.70 3.20 1okcA1 VAL 144 H 0.02 0.06 0.20 -0.55 8.24 7.97 1okcA1 VAL 144 HA 0.03 0.30 0.83 -0.75 4.13 4.54 1okcA1 VAL 144 HB 0.07 -0.03 0.11 -0.04 2.12 2.23 1okcA1 VAL 144 HG13 0.13 0.07 -0.10 -0.04 0.97 1.04 1okcA1 VAL 144 HG23 0.01 -0.02 -0.07 -0.04 0.95 0.83 1okcA1 GLY 145 H 0.00 -0.03 -0.21 -0.55 8.43 7.64 1okcA1 GLY 145 HA2 -0.01 0.03 0.32 -0.51 4.01 3.84 1okcA1 GLY 145 HA3 -0.01 -0.00 -0.04 -0.51 4.01 3.45 1okcA1 LYS 146 H -0.00 0.06 0.16 -0.55 8.42 8.09 1okcA1 LYS 146 HA 0.00 0.25 0.70 -0.75 4.32 4.52 1okcA1 LYS 146 HB2 0.00 -0.15 0.12 -0.04 1.87 1.80 1okcA1 LYS 146 HB3 0.00 0.08 0.27 -0.04 1.79 2.10 1okcA1 LYS 146 HG2 0.00 0.14 -0.08 -0.04 1.46 1.48 1okcA1 LYS 146 HG3 0.00 -0.07 0.08 -0.04 1.46 1.42 1okcA1 LYS 146 HD2 -0.00 -0.14 0.07 -0.04 1.69 1.59 1okcA1 LYS 146 HD3 0.00 0.12 0.18 -0.04 1.68 1.94 1okcA1 LYS 146 HE2 0.01 -0.02 0.03 -0.04 2.99 2.97 1okcA1 LYS 146 HE3 0.00 -0.03 0.02 -0.04 2.99 2.94 1okcA1 GLY 147 H 0.00 0.16 -0.21 -0.55 8.43 7.84 1okcA1 GLY 147 HA2 0.01 0.18 0.45 -0.51 4.01 4.14 1okcA1 GLY 147 HA3 0.01 0.03 0.32 -0.51 4.01 3.85 1okcA1 ALA 148 H 0.01 0.20 0.13 -0.55 8.40 8.20 1okcA1 ALA 148 HA 0.01 0.10 0.35 -0.75 4.34 4.05 1okcA1 ALA 148 HB3 0.01 0.02 0.10 -0.04 1.41 1.49 1okcA1 ALA 149 H 0.00 0.04 -0.26 -0.55 8.40 7.63 1okcA1 ALA 149 HA -0.01 0.13 0.43 -0.75 4.34 4.14 1okcA1 ALA 149 HB3 -0.00 0.00 0.02 -0.04 1.41 1.39 1okcA1 GLN 150 H -0.01 0.17 -0.27 -0.55 8.47 7.81 1okcA1 GLN 150 HA -0.02 0.23 0.75 -0.75 4.36 4.56 1okcA1 GLN 150 HB2 -0.01 -0.21 0.08 -0.04 2.15 1.97 1okcA1 GLN 150 HB3 -0.02 0.06 0.15 -0.04 2.02 2.17 1okcA1 GLN 150 HG2 -0.01 0.06 0.00 -0.04 2.40 2.41 1okcA1 GLN 150 HG3 -0.01 0.03 -0.17 -0.04 2.39 2.20 1okcA1 GLN 150 HE21 -0.00 -0.03 -0.09 -0.04 6.97 6.81 1okcA1 GLN 150 HE22 -0.00 -0.01 -0.12 -0.04 7.69 7.52 1okcA1 ARG 151 H -0.01 0.25 -0.32 -0.55 8.46 7.83 1okcA1 ARG 151 HA -0.02 -0.07 0.46 -0.75 4.34 3.96 1okcA1 ARG 151 HB2 0.00 0.13 -0.00 -0.04 1.90 1.98 1okcA1 ARG 151 HB3 0.02 0.15 -0.18 -0.04 1.80 1.75 1okcA1 ARG 151 HG2 0.01 0.17 -0.31 -0.04 1.67 1.49 1okcA1 ARG 151 HG3 0.02 -0.10 -0.13 -0.04 1.67 1.42 1okcA1 ARG 151 HD2 0.01 -0.12 -0.03 -0.04 3.22 3.04 1okcA1 ARG 151 HD3 0.02 0.10 -0.14 -0.04 3.22 3.16 1okcA1 GLU 152 H -0.08 0.07 0.22 -0.55 8.60 8.27 1okcA1 GLU 152 HA -0.28 0.13 0.48 -0.75 4.29 3.87 1okcA1 GLU 152 HB2 -0.16 -0.03 0.16 -0.04 2.09 2.02 1okcA1 GLU 152 HB3 -0.28 0.00 0.08 -0.04 1.99 1.75 1okcA1 GLU 152 HG2 -0.94 -0.00 -0.01 -0.04 2.34 1.35 1okcA1 GLU 152 HG3 -0.28 0.01 0.05 -0.04 2.34 2.07 1okcA1 PHE 153 H -0.00 0.22 0.02 -0.55 8.34 8.02 1okcA1 PHE 153 HA 0.02 0.13 0.55 -0.75 4.62 4.56 1okcA1 PHE 153 HB2 -0.01 0.04 -0.05 -0.04 3.15 3.09 1okcA1 PHE 153 HB3 0.01 -0.14 0.01 -0.04 3.06 2.91 1okcA1 PHE 153 HD2 0.00 -0.01 -0.12 -0.04 7.28 7.11 1okcA1 PHE 153 HE2 0.02 0.03 -0.05 -0.04 7.38 7.34 1okcA1 PHE 153 HZ 0.06 0.10 -0.07 -0.04 7.32 7.36 1okcA1 THR 154 H 0.15 0.10 0.07 -0.55 8.28 8.05 1okcA1 THR 154 HA 0.07 0.25 0.78 -0.75 4.39 4.73 1okcA1 THR 154 HB 0.05 -0.01 0.09 -0.04 4.32 4.41 1okcA1 THR 154 HG23 0.03 0.03 -0.06 -0.04 1.22 1.18 1okcA1 GLY 155 H 0.12 0.14 0.04 -0.55 8.43 8.18 1okcA1 GLY 155 HA2 0.05 0.17 0.34 -0.51 4.01 4.05 1okcA1 GLY 155 HA3 0.05 0.07 0.40 -0.51 4.01 4.01 1okcA1 LEU 156 H 0.02 0.20 0.14 -0.55 8.37 8.19 1okcA1 LEU 156 HA -0.02 0.14 0.40 -0.75 4.35 4.12 1okcA1 LEU 156 HB2 0.01 -0.01 0.12 -0.04 1.64 1.72 1okcA1 LEU 156 HB3 0.02 -0.04 0.15 -0.04 1.64 1.73 1okcA1 LEU 156 HG 0.02 0.04 -0.19 -0.04 1.64 1.46 1okcA1 LEU 156 HD13 -0.00 0.01 0.02 -0.04 0.93 0.92 1okcA1 LEU 156 HD23 0.02 -0.00 -0.09 -0.04 0.89 0.78 1okcA1 GLY 157 H 0.03 0.11 -0.04 -0.55 8.43 7.98 1okcA1 GLY 157 HA2 0.03 0.12 0.38 -0.51 4.01 4.03 1okcA1 GLY 157 HA3 0.03 0.09 0.26 -0.51 4.01 3.88 1okcA1 ASN 158 H 0.06 0.01 -0.32 -0.55 8.53 7.73 1okcA1 ASN 158 HA 0.09 0.09 0.36 -0.75 4.76 4.55 1okcA1 ASN 158 HB2 0.08 0.04 0.04 -0.04 2.88 3.00 1okcA1 ASN 158 HB3 0.12 -0.12 0.12 -0.04 2.79 2.86 1okcA1 ASN 158 HD21 0.10 0.12 0.00 -0.04 7.03 7.22 1okcA1 ASN 158 HD22 0.09 -0.02 0.05 -0.04 7.74 7.82 1okcA1 CYS 159 H 0.04 0.56 -0.09 -0.55 8.50 8.47 1okcA1 CYS 159 HA -0.05 0.08 0.42 -0.75 4.58 4.27 1okcA1 CYS 159 HB2 -0.33 -0.02 0.08 -0.04 2.97 2.67 1okcA1 CYS 159 HB3 -0.15 0.05 0.20 -0.04 2.97 3.02 1okcA1 ILE 160 H 0.01 0.48 -0.03 -0.55 8.25 8.17 1okcA1 ILE 160 HA 0.11 0.04 0.37 -0.75 4.18 3.95 1okcA1 ILE 160 HB 0.03 0.06 0.16 -0.04 1.89 2.11 1okcA1 ILE 160 HG12 0.08 0.02 0.04 -0.04 1.49 1.58 1okcA1 ILE 160 HG13 0.05 -0.00 0.08 -0.04 1.21 1.30 1okcA1 ILE 160 HG23 0.00 -0.01 -0.15 -0.04 0.93 0.73 1okcA1 ILE 160 HD13 0.02 -0.02 -0.10 -0.04 0.88 0.75 1okcA1 THR 161 H 0.08 0.58 -0.12 -0.55 8.28 8.27 1okcA1 THR 161 HA 0.16 0.02 0.46 -0.75 4.39 4.27 1okcA1 THR 161 HB 0.11 -0.03 0.01 -0.04 4.32 4.37 1okcA1 THR 161 HG23 0.05 0.03 0.03 -0.04 1.22 1.28 1okcA1 LYS 162 H 0.16 0.73 0.02 -0.55 8.42 8.77 1okcA1 LYS 162 HA 0.13 -0.02 0.42 -0.75 4.32 4.10 1okcA1 LYS 162 HB2 0.21 -0.01 0.18 -0.04 1.87 2.21 1okcA1 LYS 162 HB3 0.36 0.06 0.20 -0.04 1.79 2.37 1okcA1 LYS 162 HG2 0.18 -0.00 -0.11 -0.04 1.46 1.49 1okcA1 LYS 162 HG3 0.11 -0.06 0.06 -0.04 1.46 1.53 1okcA1 LYS 162 HD2 0.08 -0.07 0.03 -0.04 1.69 1.69 1okcA1 LYS 162 HD3 0.24 0.03 0.04 -0.04 1.68 1.94 1okcA1 LYS 162 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.94 1okcA1 LYS 162 HE3 -0.02 -0.06 0.02 -0.04 2.99 2.88 1okcA1 ILE 163 H 0.21 0.66 -0.08 -0.55 8.25 8.49 1okcA1 ILE 163 HA 0.18 0.04 0.39 -0.75 4.18 4.03 1okcA1 ILE 163 HB 0.18 0.07 0.05 -0.04 1.89 2.15 1okcA1 ILE 163 HG12 0.25 0.10 0.04 -0.04 1.49 1.83 1okcA1 ILE 163 HG13 0.56 -0.00 -0.09 -0.04 1.21 1.63 1okcA1 ILE 163 HG23 -0.02 -0.00 -0.26 -0.04 0.93 0.60 1okcA1 ILE 163 HD13 0.40 -0.01 -0.17 -0.04 0.88 1.06 1okcA1 PHE 164 H 0.24 0.54 -0.18 -0.55 8.34 8.38 1okcA1 PHE 164 HA -0.00 0.06 0.36 -0.75 4.62 4.29 1okcA1 PHE 164 HB2 0.01 0.10 0.14 -0.04 3.15 3.36 1okcA1 PHE 164 HB3 0.03 0.11 0.21 -0.04 3.06 3.36 1okcA1 PHE 164 HD2 0.01 0.04 -0.16 -0.04 7.28 7.13 1okcA1 PHE 164 HE2 0.01 -0.05 -0.02 -0.04 7.38 7.27 1okcA1 PHE 164 HZ 0.00 -0.01 -0.00 -0.04 7.32 7.27 1okcA1 LYS 165 H 0.12 0.64 -0.13 -0.55 8.42 8.50 1okcA1 LYS 165 HA -0.20 -0.03 0.42 -0.75 4.32 3.76 1okcA1 LYS 165 HB2 0.05 0.18 0.17 -0.04 1.87 2.23 1okcA1 LYS 165 HB3 0.00 -0.05 0.02 -0.04 1.79 1.73 1okcA1 LYS 165 HG2 0.06 -0.07 0.05 -0.04 1.46 1.46 1okcA1 LYS 165 HG3 0.15 0.12 0.08 -0.04 1.46 1.77 1okcA1 LYS 165 HD2 0.07 0.02 -0.02 -0.04 1.69 1.72 1okcA1 LYS 165 HD3 0.04 -0.02 0.01 -0.04 1.68 1.67 1okcA1 LYS 165 HE2 0.08 -0.03 -0.01 -0.04 2.99 2.99 1okcA1 LYS 165 HE3 0.10 -0.02 -0.04 -0.04 2.99 2.99 1okcA1 SER 166 H 0.01 0.36 -0.18 -0.55 8.46 8.10 1okcA1 SER 166 HA -0.03 0.12 0.77 -0.75 4.49 4.60 1okcA1 SER 166 HB2 0.02 -0.02 0.10 -0.04 3.95 4.00 1okcA1 SER 166 HB3 0.03 0.00 0.10 -0.04 3.93 4.02 1okcA1 ASP 167 H -0.05 0.55 0.11 -0.55 8.40 8.47 1okcA1 ASP 167 HA -0.04 0.20 1.02 -0.75 4.63 5.06 1okcA1 ASP 167 HB2 -0.01 0.10 0.08 -0.04 2.71 2.84 1okcA1 ASP 167 HB3 -0.01 -0.13 0.10 -0.04 2.70 2.61 1okcA1 GLY 168 H -0.23 0.56 0.19 -0.55 8.43 8.41 1okcA1 GLY 168 HA2 -0.69 0.16 0.43 -0.51 4.01 3.40 1okcA1 GLY 168 HA3 -0.18 0.02 0.60 -0.51 4.01 3.94 1okcA1 LEU 169 H 0.10 0.15 0.19 -0.55 8.37 8.27 1okcA1 LEU 169 HA 0.27 0.08 0.40 -0.75 4.35 4.35 1okcA1 LEU 169 HB2 0.05 -0.01 0.18 -0.04 1.64 1.82 1okcA1 LEU 169 HB3 -0.01 0.04 -0.08 -0.04 1.64 1.55 1okcA1 LEU 169 HG 0.23 -0.00 0.07 -0.04 1.64 1.90 1okcA1 LEU 169 HD13 -0.07 0.01 0.02 -0.04 0.93 0.85 1okcA1 LEU 169 HD23 0.18 0.01 0.03 -0.04 0.89 1.07 1okcA1 ARG 170 H -0.00 0.16 -0.09 -0.55 8.46 7.98 1okcA1 ARG 170 HA -0.02 0.01 0.32 -0.75 4.34 3.91 1okcA1 GLY 171 H -0.02 0.33 -0.64 -0.55 8.43 7.57 1okcA1 GLY 171 HA2 -0.05 0.04 0.39 -0.51 4.01 3.87 1okcA1 GLY 171 HA3 -0.07 0.09 0.20 -0.51 4.01 3.72 1okcA1 LEU 172 H -0.09 0.33 -0.21 -0.55 8.37 7.86 1okcA1 LEU 172 HA -1.19 0.10 0.47 -0.75 4.35 2.97 1okcA1 LEU 172 HB2 -0.05 0.11 0.07 -0.04 1.64 1.72 1okcA1 LEU 172 HB3 -0.29 -0.09 0.12 -0.04 1.64 1.34 1okcA1 LEU 172 HG 0.02 0.06 -0.02 -0.04 1.64 1.66 1okcA1 LEU 172 HD13 0.02 -0.01 0.02 -0.04 0.93 0.91 1okcA1 LEU 172 HD23 -0.13 0.03 0.01 -0.04 0.89 0.76 1okcA1 TYR 173 H -0.01 0.29 -0.48 -0.55 8.29 7.54 1okcA1 TYR 173 HA -0.28 0.21 0.84 -0.75 4.56 4.58 1okcA1 TYR 173 HB2 -0.21 0.02 -0.00 -0.04 3.06 2.83 1okcA1 TYR 173 HB3 -0.35 -0.15 0.13 -0.04 2.98 2.57 1okcA1 TYR 173 HD2 -0.21 0.09 -0.07 -0.04 7.15 6.92 1okcA1 TYR 173 HE2 -0.06 0.04 0.00 -0.04 6.85 6.79 1okcA1 GLN 174 H -0.06 0.33 -0.23 -0.55 8.47 7.97 1okcA1 GLN 174 HA 0.04 -0.11 0.41 -0.75 4.36 3.95 1okcA1 GLN 174 HB2 0.15 0.11 0.10 -0.04 2.15 2.47 1okcA1 GLN 174 HB3 0.13 -0.00 -0.29 -0.04 2.02 1.81 1okcA1 GLN 174 HG2 0.01 0.16 0.11 -0.04 2.40 2.64 1okcA1 GLN 174 HG3 0.07 0.04 0.10 -0.04 2.39 2.56 1okcA1 GLN 174 HE21 0.08 -0.01 -0.06 -0.04 6.97 6.93 1okcA1 GLN 174 HE22 0.09 0.01 -0.12 -0.04 7.69 7.63 1okcA1 GLY 175 H 0.07 0.03 0.23 -0.55 8.43 8.21 1okcA1 GLY 175 HA2 0.08 -0.11 0.35 -0.51 4.01 3.82 1okcA1 GLY 175 HA3 0.17 0.35 0.71 -0.51 4.01 4.73 1okcA1 PHE 176 H 0.02 0.45 0.05 -0.55 8.34 8.31 1okcA1 PHE 176 HA -0.14 0.11 0.32 -0.75 4.62 4.15 1okcA1 PHE 176 HB2 -0.39 0.30 0.17 -0.04 3.15 3.19 1okcA1 PHE 176 HB3 -0.13 -0.14 0.14 -0.04 3.06 2.89 1okcA1 PHE 176 HD2 -0.17 -0.01 -0.14 -0.04 7.28 6.92 1okcA1 PHE 176 HE2 0.07 -0.01 -0.25 -0.04 7.38 7.15 1okcA1 PHE 176 HZ 0.02 0.17 0.00 -0.04 7.32 7.48 1okcA1 ASN 177 H 0.18 0.09 -0.05 -0.55 8.53 8.21 1okcA1 ASN 177 HA 0.10 0.12 0.42 -0.75 4.76 4.65 1okcA1 ASN 177 HB2 0.11 -0.06 0.11 -0.04 2.88 3.00 1okcA1 ASN 177 HB3 0.11 0.04 -0.02 -0.04 2.79 2.87 1okcA1 ASN 177 HD21 0.09 0.05 0.01 -0.04 7.03 7.14 1okcA1 ASN 177 HD22 0.09 0.00 0.02 -0.04 7.74 7.81 1okcA1 VAL 178 H 0.10 0.12 -0.16 -0.55 8.24 7.75 1okcA1 VAL 178 HA 0.23 0.05 0.49 -0.75 4.13 4.15 1okcA1 VAL 178 HB 0.14 -0.09 0.08 -0.04 2.12 2.21 1okcA1 VAL 178 HG13 0.01 0.05 -0.06 -0.04 0.97 0.92 1okcA1 VAL 178 HG23 0.26 0.00 0.07 -0.04 0.95 1.25 1okcA1 SER 179 H 0.04 0.43 -0.31 -0.55 8.46 8.07 1okcA1 SER 179 HA 0.01 0.05 0.36 -0.75 4.49 4.16 1okcA1 SER 179 HB2 -0.01 -0.04 0.03 -0.04 3.95 3.89 1okcA1 SER 179 HB3 0.12 0.16 0.09 -0.04 3.93 4.26 1okcA1 VAL 180 H -0.13 0.39 -0.18 -0.55 8.24 7.78 1okcA1 VAL 180 HA -0.13 0.05 0.49 -0.75 4.13 3.78 1okcA1 VAL 180 HB -0.08 0.10 0.16 -0.04 2.12 2.27 1okcA1 VAL 180 HG13 -0.07 -0.01 -0.06 -0.04 0.97 0.79 1okcA1 VAL 180 HG23 -0.40 0.06 0.03 -0.04 0.95 0.59 1okcA1 GLN 181 H 0.02 0.44 -0.10 -0.55 8.47 8.29 1okcA1 GLN 181 HA -0.05 0.02 0.45 -0.75 4.36 4.02 1okcA1 GLN 181 HB2 0.25 0.15 0.21 -0.04 2.15 2.72 1okcA1 GLN 181 HB3 0.08 -0.03 0.04 -0.04 2.02 2.06 1okcA1 GLN 181 HG2 0.08 -0.02 0.04 -0.04 2.40 2.46 1okcA1 GLN 181 HG3 0.10 0.16 0.08 -0.04 2.39 2.69 1okcA1 GLN 181 HE21 0.18 -0.05 -0.06 -0.04 6.97 6.99 1okcA1 GLN 181 HE22 0.13 0.01 -0.12 -0.04 7.69 7.67 1okcA1 GLY 182 H 0.01 0.60 -0.23 -0.55 8.43 8.26 1okcA1 GLY 182 HA2 -0.35 -0.02 0.42 -0.51 4.01 3.56 1okcA1 GLY 182 HA3 -0.03 0.12 0.27 -0.51 4.01 3.86 1okcA1 ILE 183 H -0.07 0.40 -0.28 -0.55 8.25 7.75 1okcA1 ILE 183 HA -0.02 0.02 0.41 -0.75 4.18 3.84 1okcA1 ILE 183 HB -0.08 0.15 0.21 -0.04 1.89 2.13 1okcA1 ILE 183 HG12 -0.08 -0.05 0.02 -0.04 1.49 1.34 1okcA1 ILE 183 HG13 -0.09 0.24 0.07 -0.04 1.21 1.39 1okcA1 ILE 183 HG23 -0.05 -0.02 -0.19 -0.04 0.93 0.63 1okcA1 ILE 183 HD13 -0.09 -0.03 -0.07 -0.04 0.88 0.65 1okcA1 ILE 184 H -0.09 0.48 -0.19 -0.55 8.25 7.90 1okcA1 ILE 184 HA -0.09 0.03 0.47 -0.75 4.18 3.83 1okcA1 ILE 184 HB -0.10 0.13 0.19 -0.04 1.89 2.07 1okcA1 ILE 184 HG12 -0.14 0.01 0.02 -0.04 1.49 1.35 1okcA1 ILE 184 HG13 -0.11 0.04 0.08 -0.04 1.21 1.18 1okcA1 ILE 184 HG23 -0.09 -0.02 -0.13 -0.04 0.93 0.65 1okcA1 ILE 184 HD13 -0.09 -0.02 -0.03 -0.04 0.88 0.70 1okcA1 ILE 185 H -0.16 0.60 -0.02 -0.55 8.25 8.13 1okcA1 ILE 185 HA -0.05 0.01 0.43 -0.75 4.18 3.82 1okcA1 ILE 185 HB -0.30 0.08 0.16 -0.04 1.89 1.78 1okcA1 ILE 185 HG12 -0.41 0.20 0.10 -0.04 1.49 1.34 1okcA1 ILE 185 HG13 -1.14 -0.03 -0.01 -0.04 1.21 -0.01 1okcA1 ILE 185 HG23 -0.03 0.00 -0.16 -0.04 0.93 0.70 1okcA1 ILE 185 HD13 -0.10 -0.02 -0.00 -0.04 0.88 0.72 1okcA1 TYR 186 H 0.09 0.67 -0.15 -0.55 8.29 8.35 1okcA1 TYR 186 HA 0.07 0.06 0.41 -0.75 4.56 4.36 1okcA1 TYR 186 HB2 0.01 0.06 0.11 -0.04 3.06 3.20 1okcA1 TYR 186 HB3 -0.01 0.12 0.18 -0.04 2.98 3.23 1okcA1 TYR 186 HD2 0.05 0.10 -0.19 -0.04 7.15 7.07 1okcA1 TYR 186 HE2 0.03 0.01 -0.11 -0.04 6.85 6.75 1okcA1 ARG 187 H 0.11 0.58 -0.16 -0.55 8.46 8.44 1okcA1 ARG 187 HA 0.11 -0.01 0.44 -0.75 4.34 4.13 1okcA1 ARG 187 HB2 0.02 0.15 0.16 -0.04 1.90 2.19 1okcA1 ARG 187 HB3 -0.12 0.06 0.12 -0.04 1.80 1.82 1okcA1 ARG 187 HG2 -0.48 -0.05 -0.05 -0.04 1.67 1.04 1okcA1 ARG 187 HG3 0.05 -0.03 0.05 -0.04 1.67 1.70 1okcA1 ARG 187 HD2 -0.13 -0.04 0.02 -0.04 3.22 3.03 1okcA1 ARG 187 HD3 -0.30 0.01 0.05 -0.04 3.22 2.94 1okcA1 ALA 188 H 0.02 0.56 -0.24 -0.55 8.40 8.20 1okcA1 ALA 188 HA 0.08 -0.01 0.43 -0.75 4.34 4.09 1okcA1 ALA 188 HB3 0.16 0.02 0.12 -0.04 1.41 1.67 1okcA1 ALA 189 H 0.10 0.65 -0.07 -0.55 8.40 8.52 1okcA1 ALA 189 HA 0.13 0.01 0.47 -0.75 4.34 4.20 1okcA1 ALA 189 HB3 0.07 0.02 0.11 -0.04 1.41 1.57 1okcA1 TYR 190 H 0.08 0.68 -0.04 -0.55 8.29 8.46 1okcA1 TYR 190 HA -0.08 0.04 0.42 -0.75 4.56 4.19 1okcA1 TYR 190 HB2 -0.47 0.11 0.14 -0.04 3.06 2.80 1okcA1 TYR 190 HB3 0.02 0.03 0.19 -0.04 2.98 3.18 1okcA1 TYR 190 HD2 -0.48 0.02 -0.22 -0.04 7.15 6.44 1okcA1 TYR 190 HE2 -0.22 -0.00 -0.06 -0.04 6.85 6.53 1okcA1 PHE 191 H 0.67 0.58 -0.04 -0.55 8.34 8.99 1okcA1 PHE 191 HA 0.24 0.01 0.45 -0.75 4.62 4.56 1okcA1 PHE 191 HB2 0.13 0.13 0.12 -0.04 3.15 3.49 1okcA1 PHE 191 HB3 0.19 -0.05 0.02 -0.04 3.06 3.18 1okcA1 PHE 191 HD2 0.07 0.14 0.10 -0.04 7.28 7.56 1okcA1 PHE 191 HE2 -0.08 -0.02 0.00 -0.04 7.38 7.24 1okcA1 PHE 191 HZ -0.09 -0.01 -0.02 -0.04 7.32 7.16 1okcA1 GLY 192 H 0.37 0.46 -0.29 -0.55 8.43 8.42 1okcA1 GLY 192 HA2 0.26 -0.02 0.43 -0.51 4.01 4.18 1okcA1 GLY 192 HA3 0.23 0.12 0.35 -0.51 4.01 4.19 1okcA1 VAL 193 H 0.07 0.69 -0.10 -0.55 8.24 8.36 1okcA1 VAL 193 HA -0.00 0.02 0.47 -0.75 4.13 3.87 1okcA1 VAL 193 HB -0.12 0.11 0.22 -0.04 2.12 2.29 1okcA1 VAL 193 HG13 -0.14 -0.02 -0.13 -0.04 0.97 0.63 1okcA1 VAL 193 HG23 -0.01 0.02 0.05 -0.04 0.95 0.97 1okcA1 TYR 194 H -0.04 0.67 0.08 -0.55 8.29 8.45 1okcA1 TYR 194 HA -0.15 -0.00 0.38 -0.75 4.56 4.04 1okcA1 TYR 194 HB2 -0.40 0.23 0.19 -0.04 3.06 3.04 1okcA1 TYR 194 HB3 -0.13 0.01 0.02 -0.04 2.98 2.83 1okcA1 TYR 194 HD2 -0.38 -0.02 0.02 -0.04 7.15 6.74 1okcA1 TYR 194 HE2 -0.08 0.00 0.00 -0.04 6.85 6.74 1okcA1 ASP 195 H 0.16 0.56 -0.34 -0.55 8.40 8.24 1okcA1 ASP 195 HA 0.12 -0.02 0.38 -0.75 4.63 4.35 1okcA1 ASP 195 HB2 0.22 0.09 0.15 -0.04 2.71 3.13 1okcA1 ASP 195 HB3 0.14 0.11 0.19 -0.04 2.70 3.09 1okcA1 THR 196 H 0.05 0.51 -0.06 -0.55 8.28 8.23 1okcA1 THR 196 HA -0.01 -0.03 0.42 -0.75 4.39 4.01 1okcA1 THR 196 HB -0.00 0.11 0.17 -0.04 4.32 4.55 1okcA1 THR 196 HG23 -0.02 -0.03 0.00 -0.04 1.22 1.13 1okcA1 ALA 197 H -0.01 0.52 -0.38 -0.55 8.40 7.98 1okcA1 ALA 197 HA -0.05 0.02 0.51 -0.75 4.34 4.06 1okcA1 ALA 197 HB3 -0.16 -0.01 0.08 -0.04 1.41 1.28 1okcA1 LYS 198 H 0.09 0.78 0.11 -0.55 8.42 8.85 1okcA1 LYS 198 HA 0.06 -0.02 0.30 -0.75 4.32 3.90 1okcA1 LYS 198 HB2 0.07 -0.07 0.10 -0.04 1.87 1.93 1okcA1 LYS 198 HB3 0.17 -0.03 0.13 -0.04 1.79 2.02 1okcA1 LYS 198 HG2 0.08 0.37 0.23 -0.04 1.46 2.10 1okcA1 LYS 198 HG3 0.04 -0.04 -0.20 -0.04 1.46 1.22 1okcA1 LYS 198 HD2 0.04 -0.06 -0.02 -0.04 1.69 1.60 1okcA1 LYS 198 HD3 0.05 -0.04 -0.03 -0.04 1.68 1.62 1okcA1 LYS 198 HE2 0.07 -0.02 0.06 -0.04 2.99 3.06 1okcA1 LYS 198 HE3 0.04 -0.02 -0.02 -0.04 2.99 2.95 1okcA1 GLY 199 H 0.01 0.19 -0.88 -0.55 8.43 7.21 1okcA1 GLY 199 HA2 0.00 0.00 0.52 -0.51 4.01 4.02 1okcA1 GLY 199 HA3 -0.01 -0.02 0.26 -0.51 4.01 3.73 1okcA1 MET 200 H -0.01 0.38 0.09 -0.55 8.47 8.39 1okcA1 MET 200 HA -0.01 0.04 0.91 -0.75 4.52 4.70 1okcA1 MET 200 HB2 -0.02 -0.04 0.08 -0.04 2.15 2.12 1okcA1 MET 200 HB3 -0.02 0.06 0.21 -0.04 2.03 2.24 1okcA1 MET 200 HG2 -0.02 0.01 -0.28 -0.04 2.63 2.30 1okcA1 MET 200 HG3 -0.01 -0.05 0.02 -0.04 2.56 2.47 1okcA1 MET 200 HE3 -0.01 -0.01 -0.00 -0.04 2.10 2.04 1okcA1 LEU 201 H -0.01 0.10 0.11 -0.55 8.37 8.02 1okcA1 LEU 201 HA -0.02 -0.08 0.36 -0.75 4.35 3.86 1okcA1 LEU 201 HB2 -0.02 -0.08 -0.34 -0.04 1.64 1.16 1okcA1 LEU 201 HB3 -0.03 0.29 0.37 -0.04 1.64 2.23 1okcA1 LEU 201 HG -0.03 -0.06 0.05 -0.04 1.64 1.56 1okcA1 LEU 201 HD13 -0.02 -0.02 0.05 -0.04 0.93 0.90 1okcA1 LEU 201 HD23 -0.03 -0.01 -0.01 -0.04 0.89 0.80 1okcA1 PRO 202 HA -0.01 0.14 1.04 -0.51 4.44 5.10 1okcA1 PRO 202 HB2 0.02 -0.07 0.08 -0.04 2.28 2.27 1okcA1 PRO 202 HB3 -0.01 -0.02 -0.16 -0.04 2.02 1.79 1okcA1 PRO 202 HG2 0.03 0.06 0.11 -0.04 2.03 2.18 1okcA1 PRO 202 HG3 -0.00 0.02 -0.33 -0.04 2.03 1.67 1okcA1 PRO 202 HD2 -0.00 0.23 -0.86 -0.04 3.68 3.00 1okcA1 PRO 202 HD3 -0.02 0.69 -1.15 -0.04 3.65 3.13 1okcA1 ASP 203 H -0.01 0.09 -0.12 -0.55 8.40 7.81 1okcA1 ASP 203 HA 0.00 0.20 0.47 -0.75 4.63 4.55 1okcA1 ASP 203 HB2 0.00 -0.03 -0.09 -0.04 2.71 2.55 1okcA1 ASP 203 HB3 0.00 0.04 0.06 -0.04 2.70 2.75 1okcA1 PRO 204 HA 0.01 0.04 0.28 -0.51 4.44 4.26 1okcA1 PRO 204 HB2 0.01 -0.00 -0.05 -0.04 2.28 2.19 1okcA1 PRO 204 HB3 0.01 0.03 0.11 -0.04 2.02 2.13 1okcA1 PRO 204 HG2 0.01 0.01 0.03 -0.04 2.03 2.03 1okcA1 PRO 204 HG3 0.01 0.04 0.10 -0.04 2.03 2.14 1okcA1 PRO 204 HD2 0.00 0.04 0.11 -0.04 3.68 3.80 1okcA1 PRO 204 HD3 0.01 0.18 0.23 -0.04 3.65 4.02 1okcA1 LYS 205 H 0.02 0.14 -0.58 -0.55 8.42 7.44 1okcA1 LYS 205 HA 0.01 -0.09 0.28 -0.75 4.32 3.75 1okcA1 ASN 206 H -0.00 0.07 0.04 -0.55 8.53 8.09 1okcA1 ASN 206 HA 0.02 0.20 0.87 -0.75 4.76 5.09 1okcA1 ASN 206 HB2 0.00 -0.07 0.01 -0.04 2.88 2.78 1okcA1 ASN 206 HB3 0.02 -0.07 0.06 -0.04 2.79 2.75 1okcA1 ASN 206 HD21 0.01 -0.05 -0.10 -0.04 7.03 6.85 1okcA1 ASN 206 HD22 0.01 -0.07 -0.15 -0.04 7.74 7.49 1okcA1 VAL 207 H -0.04 -0.04 0.03 -0.55 8.24 7.64 1okcA1 VAL 207 HA -0.16 0.02 0.34 -0.75 4.13 3.58 1okcA1 HIS 208 H -1.03 0.04 0.15 -0.55 8.41 7.03 1okcA1 HIS 208 HA 0.03 0.16 0.41 -0.75 4.63 4.47 1okcA1 HIS 208 HB2 0.04 -0.21 0.01 -0.04 3.26 3.07 1okcA1 HIS 208 HB3 0.02 0.09 0.15 -0.04 3.20 3.43 1okcA1 HIS 208 HD2 0.03 -0.09 0.07 -0.04 6.97 6.94 1okcA1 HIS 208 HE1 0.02 0.06 0.05 -0.04 7.75 7.83 1okcA1 ILE 209 H 0.11 0.18 0.16 -0.55 8.25 8.16 1okcA1 ILE 209 HA 0.10 0.16 0.32 -0.75 4.18 4.00 1okcA1 ILE 209 HB 0.06 -0.05 0.07 -0.04 1.89 1.92 1okcA1 ILE 209 HG12 0.06 0.09 0.06 -0.04 1.49 1.66 1okcA1 ILE 209 HG13 0.07 -0.07 0.16 -0.04 1.21 1.33 1okcA1 ILE 209 HG23 0.07 0.02 -0.04 -0.04 0.93 0.93 1okcA1 ILE 209 HD13 0.02 0.02 0.03 -0.04 0.88 0.91 1okcA1 ILE 210 H 0.14 0.05 -0.26 -0.55 8.25 7.63 1okcA1 ILE 210 HA 0.15 0.11 0.34 -0.75 4.18 4.03 1okcA1 ILE 210 HB 0.18 -0.11 0.11 -0.04 1.89 2.03 1okcA1 ILE 210 HG12 0.08 -0.07 0.06 -0.04 1.49 1.53 1okcA1 ILE 210 HG13 0.05 0.06 0.03 -0.04 1.21 1.32 1okcA1 ILE 210 HG23 0.13 0.02 -0.10 -0.04 0.93 0.94 1okcA1 ILE 210 HD13 0.01 0.02 -0.01 -0.04 0.88 0.86 1okcA1 VAL 211 H 0.16 0.11 -0.06 -0.55 8.24 7.90 1okcA1 VAL 211 HA 0.10 0.01 0.35 -0.75 4.13 3.84 1okcA1 VAL 211 HB -0.02 0.06 0.02 -0.04 2.12 2.14 1okcA1 VAL 211 HG13 0.11 -0.01 0.06 -0.04 0.97 1.10 1okcA1 VAL 211 HG23 -0.18 0.03 -0.07 -0.04 0.95 0.68 1okcA1 SER 212 H 0.09 0.42 -0.59 -0.55 8.46 7.83 1okcA1 SER 212 HA 0.05 0.02 0.36 -0.75 4.49 4.17 1okcA1 SER 212 HB2 0.05 0.06 -0.12 -0.04 3.95 3.90 1okcA1 SER 212 HB3 0.12 0.13 0.02 -0.04 3.93 4.16 1okcA1 TRP 213 H 0.30 0.60 -0.15 -0.55 7.97 8.17 1okcA1 TRP 213 HA 0.05 0.07 0.62 -0.75 4.62 4.61 1okcA1 TRP 213 HB2 0.06 0.07 0.11 -0.04 3.23 3.42 1okcA1 TRP 213 HB3 0.05 0.04 0.21 -0.04 3.23 3.49 1okcA1 TRP 213 HD1 0.07 0.02 0.00 -0.04 7.22 7.27 1okcA1 TRP 213 HE1 0.08 0.04 -0.06 -0.04 10.20 10.22 1okcA1 TRP 213 HE3 0.05 -0.00 -0.12 -0.04 7.59 7.47 1okcA1 TRP 213 HZ2 0.16 -0.04 -0.37 -0.04 7.44 7.15 1okcA1 TRP 213 HZ3 0.00 -0.02 -0.06 -0.04 7.13 7.02 1okcA1 TRP 213 HH2 0.09 0.04 -0.04 -0.04 7.19 7.24 1okcA1 MET 214 H 0.27 0.55 0.10 -0.55 8.47 8.84 1okcA1 MET 214 HA -0.14 0.02 0.38 -0.75 4.52 4.03 1okcA1 MET 214 HB2 0.05 0.08 0.09 -0.04 2.15 2.33 1okcA1 MET 214 HB3 0.03 -0.02 0.03 -0.04 2.03 2.03 1okcA1 MET 214 HG2 0.33 -0.01 0.00 -0.04 2.63 2.91 1okcA1 MET 214 HG3 0.26 0.15 -0.11 -0.04 2.56 2.82 1okcA1 MET 214 HE3 0.09 -0.01 -0.04 -0.04 2.10 2.09 1okcA1 ILE 215 H -0.03 0.55 -0.29 -0.55 8.25 7.93 1okcA1 ILE 215 HA -0.16 0.01 0.40 -0.75 4.18 3.67 1okcA1 ILE 215 HB -0.08 0.02 0.07 -0.04 1.89 1.85 1okcA1 ILE 215 HG12 -0.27 -0.07 0.01 -0.04 1.49 1.12 1okcA1 ILE 215 HG13 -0.16 0.06 -0.07 -0.04 1.21 0.99 1okcA1 ILE 215 HG23 -0.03 0.01 0.03 -0.04 0.93 0.91 1okcA1 ILE 215 HD13 -0.52 0.00 -0.36 -0.04 0.88 -0.04 1okcA1 ALA 216 H -0.14 0.35 -0.32 -0.55 8.40 7.74 1okcA1 ALA 216 HA -0.19 0.02 0.45 -0.75 4.34 3.86 1okcA1 ALA 216 HB3 -0.04 0.05 0.13 -0.04 1.41 1.52 1okcA1 GLN 217 H -0.43 0.51 -0.20 -0.55 8.47 7.80 1okcA1 GLN 217 HA -0.29 0.03 0.45 -0.75 4.36 3.80 1okcA1 GLN 217 HB2 -0.46 0.11 0.16 -0.04 2.15 1.91 1okcA1 GLN 217 HB3 -0.38 -0.07 0.01 -0.04 2.02 1.54 1okcA1 GLN 217 HG2 -1.76 0.24 -0.03 -0.04 2.40 0.80 1okcA1 GLN 217 HG3 -1.77 -0.05 -0.03 -0.04 2.39 0.51 1okcA1 GLN 217 HE21 -0.25 -0.01 -0.05 -0.04 6.97 6.62 1okcA1 GLN 217 HE22 -1.11 0.06 -0.05 -0.04 7.69 6.55 1okcA1 THR 218 H -0.22 0.64 -0.10 -0.55 8.28 8.05 1okcA1 THR 218 HA -0.10 -0.02 0.43 -0.75 4.39 3.95 1okcA1 THR 218 HB -0.18 0.15 0.17 -0.04 4.32 4.42 1okcA1 THR 218 HG23 -0.09 -0.02 -0.08 -0.04 1.22 0.99 1okcA1 VAL 219 H -0.30 0.53 -0.19 -0.55 8.24 7.73 1okcA1 VAL 219 HA -0.26 0.01 0.41 -0.75 4.13 3.53 1okcA1 VAL 219 HB -0.50 0.15 0.15 -0.04 2.12 1.88 1okcA1 VAL 219 HG13 -0.80 -0.03 -0.01 -0.04 0.97 0.09 1okcA1 VAL 219 HG23 -0.81 0.05 0.02 -0.04 0.95 0.17 1okcA1 THR 220 H -0.13 0.40 -0.30 -0.55 8.28 7.69 1okcA1 THR 220 HA 0.16 0.01 0.42 -0.75 4.39 4.22 1okcA1 THR 220 HB -0.02 0.15 0.19 -0.04 4.32 4.59 1okcA1 THR 220 HG23 0.15 -0.02 -0.11 -0.04 1.22 1.19 1okcA1 ALA 221 H -0.04 0.65 -0.04 -0.55 8.40 8.42 1okcA1 ALA 221 HA 0.06 0.02 0.42 -0.75 4.34 4.08 1okcA1 ALA 221 HB3 0.01 0.02 0.11 -0.04 1.41 1.51 1okcA1 VAL 222 H -0.02 0.63 -0.11 -0.55 8.24 8.19 1okcA1 VAL 222 HA 0.06 -0.00 0.44 -0.75 4.13 3.87 1okcA1 VAL 222 HB -0.05 0.11 0.13 -0.04 2.12 2.26 1okcA1 VAL 222 HG13 0.02 -0.02 -0.10 -0.04 0.97 0.83 1okcA1 VAL 222 HG23 -0.03 0.04 0.05 -0.04 0.95 0.97 1okcA1 ALA 223 H 0.00 0.61 -0.15 -0.55 8.40 8.32 1okcA1 ALA 223 HA 0.05 -0.04 0.40 -0.75 4.34 4.01 1okcA1 ALA 223 HB3 -0.18 0.04 0.11 -0.04 1.41 1.34 1okcA1 GLY 224 H 0.21 0.52 -0.31 -0.55 8.43 8.31 1okcA1 GLY 224 HA2 0.38 -0.00 0.39 -0.51 4.01 4.27 1okcA1 GLY 224 HA3 0.26 0.07 0.27 -0.51 4.01 4.10 1okcA1 LEU 225 H 0.19 0.47 -0.17 -0.55 8.37 8.30 1okcA1 LEU 225 HA 0.30 0.02 0.51 -0.75 4.35 4.43 1okcA1 LEU 225 HB2 0.14 0.10 0.21 -0.04 1.64 2.06 1okcA1 LEU 225 HB3 0.19 -0.05 -0.00 -0.04 1.64 1.73 1okcA1 LEU 225 HG 0.13 0.12 0.05 -0.04 1.64 1.90 1okcA1 LEU 225 HD13 0.09 -0.03 -0.07 -0.04 0.93 0.88 1okcA1 LEU 225 HD23 0.11 -0.02 -0.02 -0.04 0.89 0.92 1okcA1 VAL 226 H 0.20 0.59 -0.02 -0.55 8.24 8.46 1okcA1 VAL 226 HA 0.25 0.01 0.38 -0.75 4.13 4.02 1okcA1 VAL 226 HB 0.15 0.09 0.11 -0.04 2.12 2.43 1okcA1 VAL 226 HG13 0.14 -0.02 -0.10 -0.04 0.97 0.94 1okcA1 VAL 226 HG23 0.11 0.04 0.06 -0.04 0.95 1.12 1okcA1 SER 227 H 0.26 0.39 -0.36 -0.55 8.46 8.21 1okcA1 SER 227 HA 0.25 0.09 0.74 -0.75 4.49 4.81 1okcA1 SER 227 HB2 0.08 -0.09 0.16 -0.04 3.95 4.06 1okcA1 SER 227 HB3 0.16 -0.05 -0.03 -0.04 3.93 3.97 1okcA1 TYR 228 H 0.35 0.34 -0.43 -0.55 8.29 8.00 1okcA1 TYR 228 HA 0.07 -0.04 0.34 -0.75 4.56 4.17 1okcA1 TYR 228 HB2 0.18 0.14 0.28 -0.04 3.06 3.61 1okcA1 TYR 228 HB3 -0.04 0.05 0.10 -0.04 2.98 3.05 1okcA1 TYR 228 HD2 -0.07 0.13 -0.04 -0.04 7.15 7.13 1okcA1 TYR 228 HE2 0.03 0.06 -0.18 -0.04 6.85 6.72 1okcA1 PRO 229 HA -0.15 0.16 0.48 -0.51 4.44 4.42 1okcA1 PRO 229 HB2 0.01 -0.01 0.02 -0.04 2.28 2.26 1okcA1 PRO 229 HB3 -0.30 -0.01 0.07 -0.04 2.02 1.74 1okcA1 PRO 229 HG2 0.00 0.05 0.03 -0.04 2.03 2.06 1okcA1 PRO 229 HG3 -0.79 0.02 -0.03 -0.04 2.03 1.20 1okcA1 PRO 229 HD2 0.23 0.20 -0.26 -0.04 3.68 3.82 1okcA1 PRO 229 HD3 0.00 0.23 0.04 -0.04 3.65 3.89 1okcA1 PHE 230 H 0.42 0.35 -0.26 -0.55 8.34 8.31 1okcA1 PHE 230 HA -0.18 -0.04 0.43 -0.75 4.62 4.07 1okcA1 PHE 230 HB2 0.03 0.24 0.15 -0.04 3.15 3.54 1okcA1 PHE 230 HB3 0.04 -0.00 0.05 -0.04 3.06 3.11 1okcA1 PHE 230 HD2 0.20 0.04 0.05 -0.04 7.28 7.53 1okcA1 PHE 230 HE2 0.12 0.02 -0.00 -0.04 7.38 7.47 1okcA1 PHE 230 HZ -0.02 -0.01 -0.02 -0.04 7.32 7.24 1okcA1 ASP 231 H -0.07 0.42 -0.21 -0.55 8.40 7.99 1okcA1 ASP 231 HA -0.12 -0.02 0.41 -0.75 4.63 4.15 1okcA1 ASP 231 HB2 -0.17 -0.02 0.05 -0.04 2.71 2.53 1okcA1 ASP 231 HB3 -0.54 0.20 0.14 -0.04 2.70 2.46 1okcA1 THR 232 H -0.36 0.54 -0.06 -0.55 8.28 7.85 1okcA1 THR 232 HA -0.23 0.05 0.47 -0.75 4.39 3.93 1okcA1 THR 232 HB -0.14 0.05 0.26 -0.04 4.32 4.44 1okcA1 THR 232 HG23 -0.15 -0.00 -0.06 -0.04 1.22 0.97 1okcA1 VAL 233 H -0.44 0.51 -0.04 -0.55 8.24 7.72 1okcA1 VAL 233 HA -0.39 0.07 0.35 -0.75 4.13 3.41 1okcA1 VAL 233 HB -0.75 -0.06 0.02 -0.04 2.12 1.29 1okcA1 VAL 233 HG13 -1.65 0.06 0.07 -0.04 0.97 -0.60 1okcA1 VAL 233 HG23 -0.59 -0.02 -0.11 -0.04 0.95 0.19 1okcA1 ARG 234 H -0.21 0.46 -0.36 -0.55 8.46 7.79 1okcA1 ARG 234 HA -0.03 -0.13 0.42 -0.75 4.34 3.84 1okcA1 ARG 234 HB2 -0.03 0.02 0.09 -0.04 1.90 1.94 1okcA1 ARG 234 HB3 -0.08 0.23 0.19 -0.04 1.80 2.10 1okcA1 ARG 234 HG2 0.06 0.02 -0.24 -0.04 1.67 1.48 1okcA1 ARG 234 HG3 0.12 0.05 0.04 -0.04 1.67 1.83 1okcA1 ARG 234 HD2 -0.03 -0.06 -0.02 -0.04 3.22 3.07 1okcA1 ARG 234 HD3 -0.08 0.05 -0.05 -0.04 3.22 3.10 1okcA1 ARG 235 H -0.11 0.63 -0.06 -0.55 8.46 8.36 1okcA1 ARG 235 HA -0.02 0.01 0.38 -0.75 4.34 3.95 1okcA1 ARG 235 HB2 -0.07 0.11 -0.00 -0.04 1.90 1.90 1okcA1 ARG 235 HB3 -0.05 -0.03 -0.01 -0.04 1.80 1.67 1okcA1 ARG 235 HG2 -0.13 0.39 0.15 -0.04 1.67 2.05 1okcA1 ARG 235 HG3 -0.11 -0.02 -0.05 -0.04 1.67 1.45 1okcA1 ARG 235 HD2 -0.08 -0.01 -0.03 -0.04 3.22 3.06 1okcA1 ARG 235 HD3 -0.08 -0.05 -0.04 -0.04 3.22 3.00 1okcA1 ARG 236 H -0.11 0.61 -0.17 -0.55 8.46 8.25 1okcA1 ARG 236 HA 0.05 0.07 0.43 -0.75 4.34 4.14 1okcA1 ARG 236 HB2 -0.26 -0.00 0.12 -0.04 1.90 1.72 1okcA1 ARG 236 HB3 -0.09 -0.08 -0.01 -0.04 1.80 1.58 1okcA1 ARG 236 HG2 -0.10 0.22 0.05 -0.04 1.67 1.80 1okcA1 ARG 236 HG3 -0.15 -0.09 -0.05 -0.04 1.67 1.33 1okcA1 ARG 236 HD2 0.18 -0.06 0.01 -0.04 3.22 3.31 1okcA1 ARG 236 HD3 0.06 -0.02 0.05 -0.04 3.22 3.26 1okcA1 MET 237 H -0.06 0.54 -0.33 -0.55 8.47 8.08 1okcA1 MET 237 HA 0.11 -0.00 0.42 -0.75 4.52 4.30 1okcA1 MET 237 HB2 0.03 0.27 0.09 -0.04 2.15 2.50 1okcA1 MET 237 HB3 0.07 -0.17 -0.11 -0.04 2.03 1.78 1okcA1 MET 237 HG2 -0.16 0.35 0.05 -0.04 2.63 2.83 1okcA1 MET 237 HG3 -0.03 -0.24 -0.03 -0.04 2.56 2.22 1okcA1 MET 237 HE3 0.07 -0.04 -0.20 -0.04 2.10 1.89 1okcA1 MET 238 H 0.10 0.41 -0.17 -0.55 8.47 8.26 1okcA1 MET 238 HA 0.33 -0.02 0.38 -0.75 4.52 4.45 1okcA1 MET 238 HB2 0.06 0.19 0.13 -0.04 2.15 2.49 1okcA1 MET 238 HB3 0.13 -0.06 0.03 -0.04 2.03 2.09 1okcA1 MET 238 HG2 0.42 0.04 0.03 -0.04 2.63 3.07 1okcA1 MET 238 HG3 0.17 0.19 0.02 -0.04 2.56 2.90 1okcA1 MET 238 HE3 -0.14 -0.03 -0.21 -0.04 2.10 1.68 1okcA1 MET 239 H 0.10 0.37 -0.44 -0.55 8.47 7.95 1okcA1 MET 239 HA 0.08 0.01 0.41 -0.75 4.52 4.27 1okcA1 MET 239 HB2 0.11 0.17 0.11 -0.04 2.15 2.50 1okcA1 MET 239 HB3 0.07 0.12 0.11 -0.04 2.03 2.28 1okcA1 MET 239 HG2 0.04 0.24 0.03 -0.04 2.63 2.89 1okcA1 MET 239 HG3 0.05 -0.03 -0.02 -0.04 2.56 2.52 1okcA1 MET 239 HE3 0.03 0.04 -0.13 -0.04 2.10 2.00 1okcA1 GLN 240 H 0.16 0.42 -0.53 -0.55 8.47 7.97 1okcA1 GLN 240 HA 0.08 0.07 0.57 -0.75 4.36 4.34 1okcA1 GLN 240 HB2 0.13 0.10 0.12 -0.04 2.15 2.46 1okcA1 GLN 240 HB3 0.09 -0.11 0.08 -0.04 2.02 2.04 1okcA1 GLN 240 HG2 0.25 0.18 0.17 -0.04 2.40 2.95 1okcA1 GLN 240 HG3 0.24 -0.11 0.08 -0.04 2.39 2.55 1okcA1 GLN 240 HE21 0.04 0.02 -0.05 -0.04 6.97 6.94 1okcA1 GLN 240 HE22 0.26 0.49 0.02 -0.04 7.69 8.41 1okcA1 SER 241 H 0.21 0.32 -0.15 -0.55 8.46 8.31 1okcA1 SER 241 HA 0.11 -0.07 0.41 -0.75 4.49 4.18 1okcA1 SER 241 HB2 0.47 0.08 0.10 -0.04 3.95 4.57 1okcA1 SER 241 HB3 0.15 -0.14 0.07 -0.04 3.93 3.96 1okcA1 GLY 242 H 0.09 0.09 0.15 -0.55 8.43 8.21 1okcA1 GLY 242 HA2 0.09 -0.07 0.33 -0.51 4.01 3.86 1okcA1 GLY 242 HA3 0.15 0.15 0.61 -0.51 4.01 4.40 1okcA1 ARG 243 H 0.07 0.54 -0.34 -0.55 8.46 8.18 1okcA1 ARG 243 HA 0.02 0.06 0.62 -0.75 4.34 4.29 1okcA1 ARG 243 HB2 0.03 0.13 0.05 -0.04 1.90 2.06 1okcA1 ARG 243 HB3 0.00 -0.11 -0.20 -0.04 1.80 1.45 1okcA1 ARG 243 HG2 0.01 -0.08 -0.04 -0.04 1.67 1.51 1okcA1 ARG 243 HG3 0.04 0.18 -0.07 -0.04 1.67 1.79 1okcA1 ARG 243 HD2 -0.00 -0.14 0.04 -0.04 3.22 3.08 1okcA1 ARG 243 HD3 -0.03 0.19 -0.09 -0.04 3.22 3.25 1okcA1 LYS 244 H 0.00 0.17 0.16 -0.55 8.42 8.20 1okcA1 LYS 244 HA 0.01 0.23 0.94 -0.75 4.32 4.75 1okcA1 LYS 244 HB2 -0.00 -0.02 0.02 -0.04 1.87 1.83 1okcA1 LYS 244 HB3 -0.00 -0.08 0.08 -0.04 1.79 1.75 1okcA1 LYS 244 HG2 0.01 0.10 -0.46 -0.04 1.46 1.07 1okcA1 LYS 244 HG3 0.00 -0.02 -0.05 -0.04 1.46 1.35 1okcA1 LYS 244 HD2 -0.00 -0.09 0.04 -0.04 1.69 1.60 1okcA1 LYS 244 HD3 0.01 0.13 0.09 -0.04 1.68 1.86 1okcA1 LYS 244 HE2 -0.00 -0.02 -0.00 -0.04 2.99 2.93 1okcA1 LYS 244 HE3 -0.00 0.03 0.03 -0.04 2.99 3.01 1okcA1 GLY 245 H -0.00 0.16 0.15 -0.55 8.43 8.19 1okcA1 GLY 245 HA2 -0.00 0.07 0.35 -0.51 4.01 3.92 1okcA1 GLY 245 HA3 -0.01 -0.01 0.41 -0.51 4.01 3.89 1okcA1 ALA 246 H -0.01 0.12 0.19 -0.55 8.40 8.15 1okcA1 ALA 246 HA -0.01 0.10 0.40 -0.75 4.34 4.08 1okcA1 ALA 246 HB3 -0.01 0.00 0.11 -0.04 1.41 1.47 1okcA1 ASP 247 H -0.02 0.41 -0.43 -0.55 8.40 7.81 1okcA1 ASP 247 HA -0.04 0.08 0.49 -0.75 4.63 4.41 1okcA1 ASP 247 HB2 -0.02 0.19 0.19 -0.04 2.71 3.03 1okcA1 ASP 247 HB3 -0.02 -0.07 -0.04 -0.04 2.70 2.54 1okcA1 ILE 248 H -0.02 0.38 -0.40 -0.55 8.25 7.66 1okcA1 ILE 248 HA -0.03 0.04 0.40 -0.75 4.18 3.83 1okcA1 ILE 248 HB -0.01 0.06 -0.02 -0.04 1.89 1.88 1okcA1 ILE 248 HG12 0.02 0.09 -0.16 -0.04 1.49 1.39 1okcA1 ILE 248 HG13 0.00 -0.09 -0.41 -0.04 1.21 0.68 1okcA1 ILE 248 HG23 0.02 -0.06 -0.30 -0.04 0.93 0.55 1okcA1 ILE 248 HD13 0.01 -0.00 -0.07 -0.04 0.88 0.78 1okcA1 MET 249 H -0.14 0.17 0.17 -0.55 8.47 8.12 1okcA1 MET 249 HA -0.23 0.15 0.49 -0.75 4.52 4.17 1okcA1 MET 249 HB2 -0.75 -0.02 0.05 -0.04 2.15 1.39 1okcA1 MET 249 HB3 -0.77 -0.04 0.00 -0.04 2.03 1.17 1okcA1 MET 249 HG2 -0.22 -0.00 -0.01 -0.04 2.63 2.36 1okcA1 MET 249 HG3 -0.18 0.12 0.08 -0.04 2.56 2.54 1okcA1 MET 249 HE3 -0.29 0.01 -0.06 -0.04 2.10 1.73 1okcA1 TYR 250 H -0.07 0.18 -0.07 -0.55 8.29 7.78 1okcA1 TYR 250 HA 0.03 0.15 0.81 -0.75 4.56 4.79 1okcA1 TYR 250 HB2 0.02 0.02 -0.03 -0.04 3.06 3.03 1okcA1 TYR 250 HB3 0.03 -0.09 -0.08 -0.04 2.98 2.79 1okcA1 TYR 250 HD2 0.02 0.05 -0.14 -0.04 7.15 7.04 1okcA1 TYR 250 HE2 0.02 0.05 -0.08 -0.04 6.85 6.79 1okcA1 THR 251 H 0.13 0.14 0.06 -0.55 8.28 8.06 1okcA1 THR 251 HA 0.07 0.20 0.49 -0.75 4.39 4.39 1okcA1 THR 251 HB 0.05 0.01 0.07 -0.04 4.32 4.40 1okcA1 THR 251 HG23 0.04 0.04 -0.07 -0.04 1.22 1.19 1okcA1 GLY 252 H 0.13 0.16 -0.07 -0.55 8.43 8.11 1okcA1 GLY 252 HA2 0.07 0.20 0.40 -0.51 4.01 4.17 1okcA1 GLY 252 HA3 0.07 0.04 0.33 -0.51 4.01 3.94 1okcA1 THR 253 H 0.08 0.21 0.14 -0.55 8.28 8.16 1okcA1 THR 253 HA -0.01 0.17 0.39 -0.75 4.39 4.19 1okcA1 THR 253 HB 0.15 -0.02 0.12 -0.04 4.32 4.54 1okcA1 THR 253 HG23 0.24 0.03 -0.09 -0.04 1.22 1.36 1okcA1 VAL 254 H 0.15 0.11 -0.09 -0.55 8.24 7.85 1okcA1 VAL 254 HA 0.33 0.11 0.41 -0.75 4.13 4.23 1okcA1 VAL 254 HB 0.09 -0.03 0.04 -0.04 2.12 2.18 1okcA1 VAL 254 HG13 0.06 0.03 -0.12 -0.04 0.97 0.90 1okcA1 VAL 254 HG23 0.07 0.01 0.03 -0.04 0.95 1.02 1okcA1 ASP 255 H 0.12 0.03 -0.32 -0.55 8.40 7.67 1okcA1 ASP 255 HA 0.13 0.09 0.39 -0.75 4.63 4.48 1okcA1 ASP 255 HB2 0.10 0.01 0.07 -0.04 2.71 2.85 1okcA1 ASP 255 HB3 0.14 -0.10 0.13 -0.04 2.70 2.83 1okcA1 CYS 256 H 0.05 0.35 -0.31 -0.55 8.50 8.05 1okcA1 CYS 256 HA -0.33 0.08 0.42 -0.75 4.58 4.00 1okcA1 CYS 256 HB2 -0.32 -0.01 0.05 -0.04 2.97 2.64 1okcA1 CYS 256 HB3 -0.30 0.11 0.21 -0.04 2.97 2.94 1okcA1 TRP 257 H 0.17 0.51 0.02 -0.55 7.97 8.12 1okcA1 TRP 257 HA 0.19 0.02 0.35 -0.75 4.62 4.43 1okcA1 TRP 257 HB2 -0.01 0.10 0.18 -0.04 3.23 3.46 1okcA1 TRP 257 HB3 -0.02 -0.01 -0.02 -0.04 3.23 3.14 1okcA1 TRP 257 HD1 -0.05 -0.01 -0.20 -0.04 7.22 6.91 1okcA1 TRP 257 HE1 -0.11 -0.08 -0.05 -0.04 10.20 9.91 1okcA1 TRP 257 HE3 -0.59 0.01 0.01 -0.04 7.59 6.98 1okcA1 TRP 257 HZ2 -0.92 -0.03 -0.02 -0.04 7.44 6.43 1okcA1 TRP 257 HZ3 -0.91 0.02 -0.05 -0.04 7.13 6.14 1okcA1 TRP 257 HH2 -1.68 -0.02 -0.15 -0.04 7.19 5.30 1okcA1 ARG 258 H 0.25 0.45 -0.21 -0.55 8.46 8.39 1okcA1 ARG 258 HA 0.19 0.02 0.45 -0.75 4.34 4.23 1okcA1 ARG 258 HB2 0.13 0.06 0.14 -0.04 1.90 2.20 1okcA1 ARG 258 HB3 0.11 -0.01 -0.02 -0.04 1.80 1.83 1okcA1 ARG 258 HG2 0.09 -0.02 0.02 -0.04 1.67 1.71 1okcA1 ARG 258 HG3 0.12 0.08 0.05 -0.04 1.67 1.88 1okcA1 ARG 258 HD2 0.08 -0.04 -0.06 -0.04 3.22 3.16 1okcA1 ARG 258 HD3 0.06 0.01 -0.02 -0.04 3.22 3.24 1okcA1 LYS 259 H 0.17 0.63 -0.05 -0.55 8.42 8.62 1okcA1 LYS 259 HA 0.12 -0.01 0.43 -0.75 4.32 4.10 1okcA1 LYS 259 HB2 0.33 0.23 0.26 -0.04 1.87 2.65 1okcA1 LYS 259 HB3 0.47 0.01 -0.01 -0.04 1.79 2.22 1okcA1 LYS 259 HG2 0.13 0.13 0.03 -0.04 1.46 1.71 1okcA1 LYS 259 HG3 0.12 -0.06 0.07 -0.04 1.46 1.55 1okcA1 LYS 259 HD2 0.11 -0.10 0.04 -0.04 1.69 1.70 1okcA1 LYS 259 HD3 0.19 0.01 0.08 -0.04 1.68 1.91 1okcA1 LYS 259 HE2 0.02 0.29 0.10 -0.04 2.99 3.35 1okcA1 LYS 259 HE3 0.04 -0.04 0.03 -0.04 2.99 2.99 1okcA1 ILE 260 H 0.03 0.64 -0.07 -0.55 8.25 8.29 1okcA1 ILE 260 HA -0.14 0.05 0.35 -0.75 4.18 3.68 1okcA1 ILE 260 HB -0.43 0.05 0.07 -0.04 1.89 1.55 1okcA1 ILE 260 HG12 -0.21 0.02 -0.04 -0.04 1.49 1.22 1okcA1 ILE 260 HG13 -0.23 0.09 0.03 -0.04 1.21 1.06 1okcA1 ILE 260 HG23 -1.03 0.00 -0.23 -0.04 0.93 -0.37 1okcA1 ILE 260 HD13 -0.39 -0.02 -0.13 -0.04 0.88 0.31 1okcA1 ALA 261 H 0.15 0.47 -0.21 -0.55 8.40 8.27 1okcA1 ALA 261 HA 0.14 -0.04 0.17 -0.75 4.34 3.86 1okcA1 ALA 261 HB3 0.29 0.02 0.10 -0.04 1.41 1.77 1okcA1 LYS 262 H 0.08 0.60 -0.11 -0.55 8.42 8.43 1okcA1 LYS 262 HA 0.05 0.05 0.58 -0.75 4.32 4.25 1okcA1 LYS 262 HB2 0.06 0.07 0.13 -0.04 1.87 2.10 1okcA1 LYS 262 HB3 0.04 -0.04 0.01 -0.04 1.79 1.77 1okcA1 LYS 262 HG2 0.05 -0.04 0.01 -0.04 1.46 1.44 1okcA1 LYS 262 HG3 0.08 -0.00 0.02 -0.04 1.46 1.52 1okcA1 LYS 262 HD2 0.07 0.01 -0.06 -0.04 1.69 1.67 1okcA1 LYS 262 HD3 0.05 -0.02 -0.02 -0.04 1.68 1.65 1okcA1 LYS 262 HE2 0.04 -0.02 -0.01 -0.04 2.99 2.96 1okcA1 LYS 262 HE3 0.06 -0.01 -0.00 -0.04 2.99 3.00 1okcA1 ASP 263 H 0.02 0.82 0.11 -0.55 8.40 8.81 1okcA1 ASP 263 HA 0.02 0.08 0.67 -0.75 4.63 4.65 1okcA1 ASP 263 HB2 0.02 0.11 0.09 -0.04 2.71 2.90 1okcA1 ASP 263 HB3 0.04 -0.03 0.03 -0.04 2.70 2.69 1okcA1 GLU 264 H -0.08 0.46 -0.04 -0.55 8.60 8.39 1okcA1 GLU 264 HA -0.09 0.20 1.09 -0.75 4.29 4.74 1okcA1 GLU 264 HB2 -0.24 0.12 0.08 -0.04 2.09 2.01 1okcA1 GLU 264 HB3 -0.19 -0.10 0.09 -0.04 1.99 1.76 1okcA1 GLU 264 HG2 -0.48 0.02 -0.10 -0.04 2.34 1.74 1okcA1 GLU 264 HG3 -0.35 -0.08 -0.23 -0.04 2.34 1.65 1okcA1 GLY 265 H -0.03 0.30 -0.02 -0.55 8.43 8.14 1okcA1 GLY 265 HA2 0.04 0.15 0.44 -0.51 4.01 4.13 1okcA1 GLY 265 HA3 0.02 0.10 0.82 -0.51 4.01 4.44 1okcA1 PRO 266 HA 0.45 0.08 0.44 -0.51 4.44 4.89 1okcA1 PRO 266 HB2 0.16 0.01 0.05 -0.04 2.28 2.46 1okcA1 PRO 266 HB3 0.21 0.03 0.10 -0.04 2.02 2.33 1okcA1 PRO 266 HG2 0.10 0.04 0.10 -0.04 2.03 2.24 1okcA1 PRO 266 HG3 0.16 0.06 0.11 -0.04 2.03 2.32 1okcA1 PRO 266 HD2 0.09 0.08 0.24 -0.04 3.68 4.04 1okcA1 PRO 266 HD3 0.09 0.25 0.27 -0.04 3.65 4.22 1okcA1 LYS 267 H 0.13 0.16 -0.22 -0.55 8.42 7.93 1okcA1 LYS 267 HA 0.29 0.07 0.42 -0.75 4.32 4.35 1okcA1 ALA 268 H 0.05 0.39 -0.47 -0.55 8.40 7.82 1okcA1 ALA 268 HA 0.02 0.01 0.31 -0.75 4.34 3.93 1okcA1 ALA 268 HB3 -0.18 0.09 -0.05 -0.04 1.41 1.24 1okcA1 PHE 269 H 0.18 0.33 -0.49 -0.55 8.34 7.81 1okcA1 PHE 269 HA -0.10 0.07 0.41 -0.75 4.62 4.25 1okcA1 PHE 269 HB2 -0.09 0.15 0.07 -0.04 3.15 3.25 1okcA1 PHE 269 HB3 -0.31 -0.10 0.08 -0.04 3.06 2.69 1okcA1 PHE 269 HD2 -0.12 0.12 0.10 -0.04 7.28 7.34 1okcA1 PHE 269 HE2 -0.15 -0.06 -0.02 -0.04 7.38 7.11 1okcA1 PHE 269 HZ 0.18 0.25 0.13 -0.04 7.32 7.83 1okcA1 PHE 270 H 0.36 0.51 -0.45 -0.55 8.34 8.21 1okcA1 PHE 270 HA 0.33 0.20 0.79 -0.75 4.62 5.18 1okcA1 PHE 270 HB2 0.08 0.15 0.09 -0.04 3.15 3.43 1okcA1 PHE 270 HB3 -0.02 -0.17 0.17 -0.04 3.06 3.00 1okcA1 PHE 270 HD2 0.08 0.01 0.02 -0.04 7.28 7.36 1okcA1 PHE 270 HE2 0.15 0.11 -0.00 -0.04 7.38 7.60 1okcA1 PHE 270 HZ 0.14 0.00 -0.02 -0.04 7.32 7.40 1okcA1 LYS 271 H 0.17 0.54 -0.32 -0.55 8.42 8.26 1okcA1 LYS 271 HA 0.12 -0.08 0.48 -0.75 4.32 4.09 1okcA1 LYS 271 HB2 0.08 0.15 0.15 -0.04 1.87 2.20 1okcA1 LYS 271 HB3 0.09 0.09 -0.18 -0.04 1.79 1.75 1okcA1 LYS 271 HG2 0.06 -0.10 0.03 -0.04 1.46 1.40 1okcA1 LYS 271 HG3 0.05 -0.03 0.13 -0.04 1.46 1.57 1okcA1 LYS 271 HD2 -0.03 0.07 0.08 -0.04 1.69 1.77 1okcA1 LYS 271 HD3 0.03 0.11 0.05 -0.04 1.68 1.84 1okcA1 LYS 271 HE2 0.01 -0.04 0.01 -0.04 2.99 2.93 1okcA1 LYS 271 HE3 -0.03 -0.07 0.03 -0.04 2.99 2.88 1okcA1 GLY 272 H 0.11 0.07 0.19 -0.55 8.43 8.25 1okcA1 GLY 272 HA2 0.09 -0.10 0.35 -0.51 4.01 3.85 1okcA1 GLY 272 HA3 0.16 0.37 0.62 -0.51 4.01 4.65 1okcA1 ALA 273 H -0.09 0.68 -0.36 -0.55 8.40 8.08 1okcA1 ALA 273 HA -0.89 0.09 0.31 -0.75 4.34 3.10 1okcA1 ALA 273 HB3 -0.37 0.03 0.09 -0.04 1.41 1.12 1okcA1 TRP 274 H 0.19 0.13 -0.11 -0.55 7.97 7.63 1okcA1 TRP 274 HA -0.05 0.12 0.47 -0.75 4.62 4.40 1okcA1 TRP 274 HB2 -0.04 0.07 0.10 -0.04 3.23 3.32 1okcA1 TRP 274 HB3 -0.03 -0.06 0.08 -0.04 3.23 3.18 1okcA1 TRP 274 HD1 -0.01 -0.04 -0.04 -0.04 7.22 7.08 1okcA1 TRP 274 HE1 -0.01 0.01 -0.03 -0.04 10.20 10.13 1okcA1 TRP 274 HE3 -0.04 0.02 0.07 -0.04 7.59 7.60 1okcA1 TRP 274 HZ2 -0.02 0.02 -0.02 -0.04 7.44 7.38 1okcA1 TRP 274 HZ3 -0.03 0.03 -0.01 -0.04 7.13 7.09 1okcA1 TRP 274 HH2 -0.02 0.03 -0.02 -0.04 7.19 7.13 1okcA1 SER 275 H 0.07 0.08 -0.19 -0.55 8.46 7.88 1okcA1 SER 275 HA -0.26 -0.00 0.40 -0.75 4.49 3.88 1okcA1 SER 275 HB2 0.00 0.25 0.15 -0.04 3.95 4.31 1okcA1 SER 275 HB3 -0.06 0.10 0.05 -0.04 3.93 3.98 1okcA1 ASN 276 H -0.03 0.50 -0.30 -0.55 8.53 8.15 1okcA1 ASN 276 HA -0.01 0.02 0.38 -0.75 4.76 4.39 1okcA1 ASN 276 HB2 0.21 0.08 0.03 -0.04 2.88 3.16 1okcA1 ASN 276 HB3 0.03 0.17 0.07 -0.04 2.79 3.02 1okcA1 ASN 276 HD21 0.17 -0.02 -0.08 -0.04 7.03 7.06 1okcA1 ASN 276 HD22 0.22 0.04 -0.15 -0.04 7.74 7.82 1okcA1 VAL 277 H -0.11 0.42 -0.18 -0.55 8.24 7.82 1okcA1 VAL 277 HA -0.05 0.03 0.44 -0.75 4.13 3.79 1okcA1 VAL 277 HB -0.46 0.14 0.22 -0.04 2.12 1.98 1okcA1 VAL 277 HG13 -0.08 -0.03 -0.10 -0.04 0.97 0.72 1okcA1 VAL 277 HG23 0.16 0.07 0.07 -0.04 0.95 1.21 1okcA1 LEU 278 H -0.54 0.51 -0.12 -0.55 8.37 7.66 1okcA1 LEU 278 HA -0.34 -0.01 0.41 -0.75 4.35 3.66 1okcA1 LEU 278 HB2 -0.36 0.14 0.16 -0.04 1.64 1.55 1okcA1 LEU 278 HB3 -0.29 -0.05 0.03 -0.04 1.64 1.29 1okcA1 LEU 278 HG -1.36 0.25 0.06 -0.04 1.64 0.54 1okcA1 LEU 278 HD13 -0.45 -0.02 -0.02 -0.04 0.93 0.40 1okcA1 LEU 278 HD23 -0.76 -0.02 -0.03 -0.04 0.89 0.04 1okcA1 ARG 279 H -0.17 0.66 -0.10 -0.55 8.46 8.30 1okcA1 ARG 279 HA -0.08 -0.02 0.38 -0.75 4.34 3.87 1okcA1 ARG 279 HB2 -0.08 0.06 -0.02 -0.04 1.90 1.81 1okcA1 ARG 279 HB3 -0.05 0.11 0.13 -0.04 1.80 1.95 1okcA1 ARG 279 HG2 -0.06 0.01 0.00 -0.04 1.67 1.58 1okcA1 ARG 279 HG3 -0.05 -0.02 -0.06 -0.04 1.67 1.50 1okcA1 ARG 279 HD2 -0.02 -0.06 -0.56 -0.04 3.22 2.54 1okcA1 ARG 279 HD3 -0.03 -0.01 -0.13 -0.04 3.22 3.02 1okcA1 GLY 280 H -0.05 0.63 -0.18 -0.55 8.43 8.28 1okcA1 GLY 280 HA2 0.01 -0.00 0.36 -0.51 4.01 3.87 1okcA1 GLY 280 HA3 -0.00 0.08 0.28 -0.51 4.01 3.86 1okcA1 MET 281 H -0.07 0.52 -0.15 -0.55 8.47 8.22 1okcA1 MET 281 HA -0.02 0.01 0.47 -0.75 4.52 4.22 1okcA1 MET 281 HB2 -0.07 0.09 0.19 -0.04 2.15 2.32 1okcA1 MET 281 HB3 0.03 -0.07 -0.00 -0.04 2.03 1.95 1okcA1 MET 281 HG2 -0.11 -0.06 0.01 -0.04 2.63 2.43 1okcA1 MET 281 HG3 -0.10 0.25 0.08 -0.04 2.56 2.75 1okcA1 MET 281 HE3 -0.01 -0.01 -0.03 -0.04 2.10 2.01 1okcA1 GLY 282 H 0.00 0.74 0.02 -0.55 8.43 8.65 1okcA1 GLY 282 HA2 0.20 -0.02 0.39 -0.51 4.01 4.07 1okcA1 GLY 282 HA3 0.07 0.08 0.30 -0.51 4.01 3.95 1okcA1 GLY 283 H 0.06 0.60 -0.27 -0.55 8.43 8.26 1okcA1 GLY 283 HA2 0.06 0.05 0.38 -0.51 4.01 4.00 1okcA1 GLY 283 HA3 0.05 0.09 0.27 -0.51 4.01 3.91 1okcA1 ALA 284 H 0.16 0.52 -0.12 -0.55 8.40 8.41 1okcA1 ALA 284 HA 0.20 0.00 0.44 -0.75 4.34 4.24 1okcA1 ALA 284 HB3 0.23 0.03 0.11 -0.04 1.41 1.74 1okcA1 PHE 285 H 0.47 0.51 -0.22 -0.55 8.34 8.56 1okcA1 PHE 285 HA 0.08 -0.00 0.46 -0.75 4.62 4.40 1okcA1 PHE 285 HB2 0.30 0.02 0.07 -0.04 3.15 3.50 1okcA1 PHE 285 HB3 0.12 0.13 0.13 -0.04 3.06 3.40 1okcA1 PHE 285 HD2 -0.21 0.02 -0.02 -0.04 7.28 7.02 1okcA1 PHE 285 HE2 -0.11 -0.01 -0.03 -0.04 7.38 7.19 1okcA1 PHE 285 HZ -0.06 -0.00 -0.02 -0.04 7.32 7.20 1okcA1 VAL 286 H 0.14 0.54 -0.20 -0.55 8.24 8.18 1okcA1 VAL 286 HA -0.17 0.04 0.50 -0.75 4.13 3.74 1okcA1 VAL 286 HB 0.04 0.13 0.17 -0.04 2.12 2.42 1okcA1 VAL 286 HG13 -0.01 -0.01 -0.13 -0.04 0.97 0.78 1okcA1 VAL 286 HG23 0.08 0.07 0.03 -0.04 0.95 1.09 1okcA1 LEU 287 H 0.07 0.38 -0.22 -0.55 8.37 8.05 1okcA1 LEU 287 HA 0.08 0.05 0.46 -0.75 4.35 4.19 1okcA1 LEU 287 HB2 0.13 0.17 0.19 -0.04 1.64 2.08 1okcA1 LEU 287 HB3 0.10 -0.03 -0.02 -0.04 1.64 1.65 1okcA1 LEU 287 HG 0.04 0.08 0.05 -0.04 1.64 1.77 1okcA1 LEU 287 HD13 0.07 -0.01 -0.03 -0.04 0.93 0.92 1okcA1 LEU 287 HD23 0.00 -0.01 -0.06 -0.04 0.89 0.78 1okcA1 VAL 288 H 0.02 0.43 -0.12 -0.55 8.24 8.03 1okcA1 VAL 288 HA -0.03 0.03 0.41 -0.75 4.13 3.80 1okcA1 VAL 288 HB -0.21 -0.03 -0.00 -0.04 2.12 1.84 1okcA1 VAL 288 HG13 -0.02 0.03 0.04 -0.04 0.97 0.98 1okcA1 VAL 288 HG23 -0.34 0.01 0.10 -0.04 0.95 0.68 1okcA1 LEU 289 H -0.29 0.44 -0.27 -0.55 8.37 7.71 1okcA1 LEU 289 HA -0.25 0.01 0.36 -0.75 4.35 3.72 1okcA1 LEU 289 HB2 -0.72 0.14 0.16 -0.04 1.64 1.18 1okcA1 LEU 289 HB3 -0.24 0.09 0.12 -0.04 1.64 1.57 1okcA1 LEU 289 HG -0.14 0.01 -0.06 -0.04 1.64 1.41 1okcA1 LEU 289 HD13 -0.27 -0.02 0.03 -0.04 0.93 0.63 1okcA1 LEU 289 HD23 -0.17 -0.02 -0.03 -0.04 0.89 0.64 1okcA1 TYR 290 H 0.03 0.39 -0.44 -0.55 8.29 7.71 1okcA1 TYR 290 HA -0.08 0.02 0.43 -0.75 4.56 4.18 1okcA1 TYR 290 HB2 -0.06 0.02 0.09 -0.04 3.06 3.06 1okcA1 TYR 290 HB3 -0.06 0.05 0.25 -0.04 2.98 3.17 1okcA1 TYR 290 HD2 -0.05 0.01 -0.03 -0.04 7.15 7.04 1okcA1 TYR 290 HE2 -0.05 -0.02 -0.03 -0.04 6.85 6.70 1okcA1 ASP 291 H 0.01 0.81 0.07 -0.55 8.40 8.75 1okcA1 ASP 291 HA -0.26 -0.01 0.40 -0.75 4.63 4.01 1okcA1 ASP 291 HB2 -0.03 0.06 0.13 -0.04 2.71 2.84 1okcA1 ASP 291 HB3 -0.05 -0.07 0.07 -0.04 2.70 2.62 1okcA1 GLU 292 H -0.14 0.26 -0.97 -0.55 8.60 7.20 1okcA1 GLU 292 HA -0.10 0.08 0.75 -0.75 4.29 4.26 1okcA1 GLU 292 HB2 -0.10 -0.03 0.01 -0.04 2.09 1.92 1okcA1 GLU 292 HB3 -0.12 0.10 0.15 -0.04 1.99 2.08 1okcA1 GLU 292 HG2 -0.08 -0.08 0.04 -0.04 2.34 2.18 1okcA1 GLU 292 HG3 -0.08 -0.01 0.11 -0.04 2.34 2.32 1okcA1 ILE 293 H -0.20 0.34 -0.42 -0.55 8.25 7.43 1okcA1 ILE 293 HA -0.10 0.01 0.20 -0.75 4.18 3.53