============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 35 rings ring int. center anis. iso. TYR 4 0.840 44.396 55.097 5.616 -99.200 -91.000 TRP 7 1.040 37.941 66.775 3.842 -99.200 -91.000 TRP6 7 1.020 38.369 67.584 1.650 -99.200 -91.000 TRP 26 1.040 24.574 75.608 19.536 -99.200 -91.000 TRP6 26 1.020 23.942 77.576 18.323 -99.200 -91.000 PHE 28 1.000 33.333 76.952 19.460 -99.200 -91.000 TYR 48 0.840 34.436 82.155 7.085 -99.200 -91.000 TYR 61 0.840 15.828 76.973 23.174 -99.200 -91.000 TYR 67 0.840 17.393 72.665 17.727 -99.200 -91.000 TRP 69 1.040 18.485 71.381 12.528 -99.200 -91.000 TRP6 69 1.020 16.636 72.881 12.480 -99.200 -91.000 TYR 78 0.840 19.270 86.672 7.666 -99.200 -91.000 HIS 81 0.900 29.926 90.226 9.641 -99.200 -91.000 TYR 82 0.840 36.985 87.243 6.628 -99.200 -91.000 TYR 86 0.840 29.530 89.002 16.049 -99.200 -91.000 TYR 88 0.840 33.309 81.136 22.126 -99.200 -91.000 TYR 94 0.840 21.199 94.042 19.954 -99.200 -91.000 TYR 103 0.840 25.976 88.871 7.080 -99.200 -91.000 TYR 116 0.840 19.079 56.430 12.562 -99.200 -91.000 TYR 123 0.840 29.306 60.030 -2.878 -99.200 -91.000 PHE 141 1.000 33.058 61.960 23.021 -99.200 -91.000 TYR 144 0.840 39.805 59.356 22.384 -99.200 -91.000 PHE 149 1.000 34.974 56.376 22.878 -99.200 -91.000 HIS 159 0.900 30.204 67.680 22.062 -99.200 -91.000 TYR 166 0.840 36.634 57.863 4.230 -99.200 -91.000 TYR 170 0.840 40.916 56.425 11.242 -99.200 -91.000 TRP 177 1.040 34.272 69.402 24.767 -99.200 -91.000 TRP6 177 1.020 33.761 67.181 25.429 -99.200 -91.000 TRP 181 1.040 38.308 65.060 25.194 -99.200 -91.000 TRP6 181 1.020 37.681 64.328 23.013 -99.200 -91.000 TYR 186 0.840 41.819 67.111 14.913 -99.200 -91.000 TYR 197 0.840 19.873 53.018 16.619 -99.200 -91.000 TYR 203 0.840 27.464 55.696 11.265 -99.200 -91.000 PHE 207 1.000 20.904 68.430 9.093 -99.200 -91.000 TYR 208 0.840 26.000 67.596 2.239 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1popA1 ILE 1 HA 0.06 -0.01 0.14 -0.75 4.18 3.62 1popA1 ILE 1 HB 0.17 0.05 -0.04 -0.04 1.89 2.03 1popA1 ILE 1 HG12 0.07 -0.08 -0.04 -0.04 1.49 1.40 1popA1 ILE 1 HG13 0.10 0.12 -0.22 -0.04 1.21 1.16 1popA1 ILE 1 HG23 0.19 -0.01 -0.01 -0.04 0.93 1.06 1popA1 ILE 1 HD13 0.07 -0.01 -0.18 -0.04 0.88 0.72 1popA1 PRO 2 HA 0.02 0.04 0.36 -0.51 4.44 4.35 1popA1 PRO 2 HB2 -0.08 0.15 -0.12 -0.04 2.28 2.19 1popA1 PRO 2 HB3 -0.02 -0.06 0.13 -0.04 2.02 2.03 1popA1 PRO 2 HG2 -0.11 0.06 0.06 -0.04 2.03 2.00 1popA1 PRO 2 HG3 -0.03 0.02 0.04 -0.04 2.03 2.02 1popA1 PRO 2 HD2 -0.01 0.08 0.02 -0.04 3.68 3.73 1popA1 PRO 2 HD3 0.01 0.14 0.14 -0.04 3.65 3.89 1popA1 GLU 3 H 0.03 0.08 0.15 -0.55 8.60 8.31 1popA1 GLU 3 HA -0.03 0.13 0.47 -0.75 4.29 4.11 1popA1 GLU 3 HB2 0.01 0.02 0.14 -0.04 2.09 2.22 1popA1 GLU 3 HB3 0.06 -0.03 0.07 -0.04 1.99 2.05 1popA1 GLU 3 HG2 -0.28 -0.04 0.00 -0.04 2.34 1.98 1popA1 GLU 3 HG3 -0.07 0.04 0.05 -0.04 2.34 2.31 1popA1 TYR 4 H 0.06 0.08 -0.00 -0.55 8.29 7.87 1popA1 TYR 4 HA -0.18 0.29 0.93 -0.75 4.56 4.84 1popA1 TYR 4 HB2 -0.10 -0.04 0.07 -0.04 3.06 2.95 1popA1 TYR 4 HB3 -0.12 0.04 -0.05 -0.04 2.98 2.82 1popA1 TYR 4 HD2 -0.00 0.02 0.02 -0.04 7.15 7.14 1popA1 TYR 4 HE2 0.08 -0.02 -0.00 -0.04 6.85 6.87 1popA1 VAL 5 H -0.48 0.61 0.27 -0.55 8.24 8.09 1popA1 VAL 5 HA -0.40 0.18 0.83 -0.75 4.13 3.99 1popA1 VAL 5 HB -1.07 -0.11 0.02 -0.04 2.12 0.92 1popA1 VAL 5 HG13 -0.58 0.03 -0.20 -0.04 0.97 0.17 1popA1 VAL 5 HG23 -0.44 0.03 -0.24 -0.04 0.95 0.26 1popA1 ASP 6 H -0.40 0.27 0.04 -0.55 8.40 7.76 1popA1 ASP 6 HA -0.09 0.20 0.69 -0.75 4.63 4.67 1popA1 ASP 6 HB2 -0.05 0.10 -0.08 -0.04 2.71 2.64 1popA1 ASP 6 HB3 -0.11 0.01 0.12 -0.04 2.70 2.67 1popA1 TRP 7 H 0.10 0.77 0.22 -0.55 7.97 8.50 1popA1 TRP 7 HE1 -0.03 0.68 -0.17 -0.04 10.20 10.64 1popA1 TRP 7 HA -0.01 0.11 0.27 -0.75 4.62 4.23 1popA1 TRP 7 HB2 0.03 0.06 0.12 -0.04 3.23 3.40 1popA1 TRP 7 HB3 0.02 0.00 -0.02 -0.04 3.23 3.19 1popA1 TRP 7 HD1 0.01 -0.09 -0.27 -0.04 7.22 6.82 1popA1 TRP 7 HE3 0.00 -0.13 -0.02 -0.04 7.59 7.40 1popA1 TRP 7 HZ2 -0.05 0.12 -0.63 -0.04 7.44 6.85 1popA1 TRP 7 HZ3 -0.01 0.02 -0.04 -0.04 7.13 7.07 1popA1 TRP 7 HH2 -0.02 0.05 -0.05 -0.04 7.19 7.13 1popA1 ARG 8 H 0.11 0.14 -0.24 -0.55 8.46 7.91 1popA1 ARG 8 HA 0.12 0.06 0.49 -0.75 4.34 4.26 1popA1 ARG 8 HB2 -0.03 -0.01 0.00 -0.04 1.90 1.83 1popA1 ARG 8 HB3 0.02 0.07 0.01 -0.04 1.80 1.86 1popA1 ARG 8 HG2 0.11 0.06 -0.03 -0.04 1.67 1.77 1popA1 ARG 8 HG3 0.05 -0.06 -0.00 -0.04 1.67 1.62 1popA1 ARG 8 HD2 -0.22 0.04 -0.06 -0.04 3.22 2.94 1popA1 ARG 8 HD3 -0.66 0.01 -0.07 -0.04 3.22 2.46 1popA1 GLN 9 H -0.01 0.26 -0.19 -0.55 8.47 7.99 1popA1 GLN 9 HE21 -0.09 -0.01 -0.04 -0.04 6.97 6.79 1popA1 GLN 9 HE22 -0.07 -0.03 -0.03 -0.04 7.69 7.52 1popA1 GLN 9 HA -0.01 0.06 0.31 -0.75 4.36 3.97 1popA1 GLN 9 HB2 -0.08 0.16 0.15 -0.04 2.15 2.33 1popA1 GLN 9 HB3 -0.06 0.02 0.05 -0.04 2.02 1.99 1popA1 GLN 9 HG2 -0.05 0.01 0.02 -0.04 2.40 2.34 1popA1 GLN 9 HG3 -0.05 -0.09 0.01 -0.04 2.39 2.22 1popA1 LYS 10 H 0.04 0.10 -0.43 -0.55 8.42 7.57 1popA1 LYS 10 HA 0.03 0.13 0.56 -0.75 4.32 4.29 1popA1 LYS 10 HB2 0.18 -0.03 0.04 -0.04 1.87 2.03 1popA1 LYS 10 HB3 0.23 0.06 0.08 -0.04 1.79 2.12 1popA1 LYS 10 HG2 -0.07 0.03 -0.01 -0.04 1.46 1.37 1popA1 LYS 10 HG3 -0.16 -0.09 -0.12 -0.04 1.46 1.06 1popA1 LYS 10 HD2 -0.61 0.08 -0.03 -0.04 1.69 1.09 1popA1 LYS 10 HD3 -0.32 0.00 -0.02 -0.04 1.68 1.30 1popA1 LYS 10 HE2 -0.98 -0.04 -0.29 -0.04 2.99 1.64 1popA1 LYS 10 HE3 -1.05 0.08 -0.06 -0.04 2.99 1.92 1popA1 GLY 11 H 0.09 0.37 -0.53 -0.55 8.43 7.81 1popA1 GLY 11 HA2 0.07 0.02 0.31 -0.51 4.01 3.90 1popA1 GLY 11 HA3 0.07 0.07 0.39 -0.51 4.01 4.03 1popA1 ALA 12 H 0.20 0.41 -0.06 -0.55 8.40 8.40 1popA1 ALA 12 HA 0.06 0.21 0.85 -0.75 4.34 4.70 1popA1 ALA 12 HB3 0.07 0.01 0.03 -0.04 1.41 1.48 1popA1 VAL 13 H 0.11 0.16 -0.12 -0.55 8.24 7.84 1popA1 VAL 13 HA 0.08 0.17 0.89 -0.75 4.13 4.53 1popA1 VAL 13 HB 0.15 -0.06 0.02 -0.04 2.12 2.18 1popA1 VAL 13 HG13 0.20 0.09 -0.05 -0.04 0.97 1.16 1popA1 VAL 13 HG23 0.20 -0.01 -0.28 -0.04 0.95 0.81 1popA1 THR 14 H 0.07 0.09 0.04 -0.55 8.28 7.93 1popA1 THR 14 HA 0.05 0.15 0.59 -0.75 4.39 4.43 1popA1 THR 14 HB 0.02 -0.00 0.06 -0.04 4.32 4.36 1popA1 THR 14 HG23 0.02 0.01 -0.18 -0.04 1.22 1.03 1popA1 PRO 15 HA 0.09 0.05 0.44 -0.51 4.44 4.51 1popA1 PRO 15 HB2 0.05 -0.01 -0.03 -0.04 2.28 2.24 1popA1 PRO 15 HB3 0.06 0.03 0.09 -0.04 2.02 2.15 1popA1 PRO 15 HG2 0.03 0.02 0.05 -0.04 2.03 2.10 1popA1 PRO 15 HG3 0.05 0.07 0.05 -0.04 2.03 2.16 1popA1 PRO 15 HD2 0.03 0.05 0.13 -0.04 3.68 3.84 1popA1 PRO 15 HD3 0.04 0.16 0.15 -0.04 3.65 3.96 1popA1 VAL 16 H 0.08 0.11 0.16 -0.55 8.24 8.04 1popA1 VAL 16 HA -0.00 0.06 0.44 -0.75 4.13 3.87 1popA1 VAL 16 HB 0.04 -0.08 0.03 -0.04 2.12 2.06 1popA1 VAL 16 HG13 -0.05 0.06 0.01 -0.04 0.97 0.94 1popA1 VAL 16 HG23 -0.06 0.06 0.09 -0.04 0.95 1.00 1popA1 LYS 17 H 0.02 0.18 0.22 -0.55 8.42 8.28 1popA1 LYS 17 HA 0.07 0.17 0.69 -0.75 4.32 4.50 1popA1 LYS 17 HB2 0.23 -0.04 0.01 -0.04 1.87 2.03 1popA1 LYS 17 HB3 0.29 -0.03 0.04 -0.04 1.79 2.05 1popA1 LYS 17 HG2 0.09 0.15 -0.04 -0.04 1.46 1.62 1popA1 LYS 17 HG3 0.09 -0.07 -0.04 -0.04 1.46 1.41 1popA1 LYS 17 HD2 0.08 -0.06 -0.09 -0.04 1.69 1.58 1popA1 LYS 17 HD3 0.06 0.11 -0.64 -0.04 1.68 1.17 1popA1 LYS 17 HE2 0.01 -0.10 -0.05 -0.04 2.99 2.81 1popA1 LYS 17 HE3 0.03 -0.02 -0.10 -0.04 2.99 2.86 1popA1 ASN 18 H 0.05 0.24 0.10 -0.55 8.53 8.38 1popA1 ASN 18 HD21 0.02 0.06 -0.11 -0.04 7.03 6.95 1popA1 ASN 18 HD22 0.05 -0.04 -0.16 -0.04 7.74 7.55 1popA1 ASN 18 HA -0.07 0.18 0.67 -0.75 4.76 4.79 1popA1 ASN 18 HB2 0.04 -0.02 -0.11 -0.04 2.88 2.75 1popA1 ASN 18 HB3 0.05 0.03 0.06 -0.04 2.79 2.89 1popA1 GLN 19 H -0.25 0.64 0.27 -0.55 8.47 8.58 1popA1 GLN 19 HE21 0.19 -0.21 0.10 -0.04 6.97 7.01 1popA1 GLN 19 HE22 0.08 0.54 0.14 -0.04 7.69 8.41 1popA1 GLN 19 HA -0.41 0.02 0.50 -0.75 4.36 3.72 1popA1 GLN 19 HB2 -0.16 -0.04 0.08 -0.04 2.15 1.99 1popA1 GLN 19 HB3 -1.19 -0.10 0.05 -0.04 2.02 0.74 1popA1 GLN 19 HG2 -0.04 0.30 0.23 -0.04 2.40 2.85 1popA1 GLN 19 HG3 -0.01 0.29 -0.00 -0.04 2.39 2.63 1popA1 GLY 20 H -0.02 0.02 -0.13 -0.55 8.43 7.75 1popA1 GLY 20 HA2 0.00 0.05 0.25 -0.51 4.01 3.81 1popA1 GLY 20 HA3 0.07 0.10 0.57 -0.51 4.01 4.24 1popA1 SER 21 H 0.01 0.15 0.16 -0.55 8.46 8.23 1popA1 SER 21 HA -0.04 0.09 0.47 -0.75 4.49 4.26 1popA1 SER 21 HB2 0.00 0.05 -0.01 -0.04 3.95 3.95 1popA1 SER 21 HB3 -0.01 0.01 0.09 -0.04 3.93 3.98 1popA1 CYS 22 H 0.07 0.11 -0.30 -0.55 8.50 7.83 1popA1 CYS 22 HA 0.08 0.08 0.60 -0.75 4.58 4.59 1popA1 CYS 22 HB2 0.08 0.37 0.18 -0.04 2.97 3.56 1popA1 CYS 22 HB3 0.20 0.09 0.12 -0.04 2.97 3.34 1popA1 GLY 23 H 0.12 0.56 0.27 -0.55 8.43 8.83 1popA1 GLY 23 HA2 0.14 0.08 0.65 -0.51 4.01 4.38 1popA1 GLY 23 HA3 0.15 0.12 0.38 -0.51 4.01 4.15 1popA1 SER 24 H 0.11 0.62 -0.25 -0.55 8.46 8.39 1popA1 SER 24 HA -0.17 0.18 0.57 -0.75 4.49 4.32 1popA1 SER 24 HB2 -0.06 -0.11 0.04 -0.04 3.95 3.78 1popA1 SER 24 HB3 0.12 0.03 -0.18 -0.04 3.93 3.86 1popA1 CYS 25 H 0.12 0.24 -0.21 -0.55 8.50 8.10 1popA1 CYS 25 HA -0.06 0.05 0.27 -0.75 4.58 4.09 1popA1 CYS 25 HB2 -0.26 0.32 0.21 -0.04 2.97 3.19 1popA1 CYS 25 HB3 0.11 0.07 0.15 -0.04 2.97 3.26 1popA1 TRP 26 H 0.25 0.14 -0.39 -0.55 7.97 7.42 1popA1 TRP 26 HE1 0.00 0.47 -0.05 -0.04 10.20 10.59 1popA1 TRP 26 HA -0.05 0.09 0.26 -0.75 4.62 4.17 1popA1 TRP 26 HB2 -0.10 -0.05 -0.44 -0.04 3.23 2.59 1popA1 TRP 26 HB3 -0.09 0.13 -0.20 -0.04 3.23 3.03 1popA1 TRP 26 HD1 -0.03 0.01 -0.14 -0.04 7.22 7.02 1popA1 TRP 26 HE3 -0.12 -0.00 -0.42 -0.04 7.59 7.00 1popA1 TRP 26 HZ2 -0.02 0.05 -0.04 -0.04 7.44 7.39 1popA1 TRP 26 HZ3 -0.11 0.01 -0.11 -0.04 7.13 6.88 1popA1 TRP 26 HH2 -0.07 0.29 -0.10 -0.04 7.19 7.27 1popA1 ALA 27 H -1.12 0.37 -0.31 -0.55 8.40 6.80 1popA1 ALA 27 HA -0.40 0.05 0.40 -0.75 4.34 3.64 1popA1 ALA 27 HB3 -1.07 0.04 0.06 -0.04 1.41 0.40 1popA1 PHE 28 H -0.08 0.39 -0.10 -0.55 8.34 8.00 1popA1 PHE 28 HA -0.21 -0.00 0.29 -0.75 4.62 3.94 1popA1 PHE 28 HB2 -0.21 0.05 0.11 -0.04 3.15 3.06 1popA1 PHE 28 HB3 -0.17 0.04 -0.02 -0.04 3.06 2.86 1popA1 PHE 28 HD2 -0.26 0.12 -0.09 -0.04 7.28 7.00 1popA1 PHE 28 HE2 -0.46 -0.00 -0.09 -0.04 7.38 6.79 1popA1 PHE 28 HZ -1.39 0.08 -0.09 -0.04 7.32 5.88 1popA1 SER 29 H -0.00 0.56 -0.32 -0.55 8.46 8.16 1popA1 SER 29 HA -0.00 0.02 0.15 -0.75 4.49 3.90 1popA1 SER 29 HB2 -0.04 0.16 -0.28 -0.04 3.95 3.75 1popA1 SER 29 HB3 0.04 -0.01 0.02 -0.04 3.93 3.94 1popA1 ALA 30 H -0.00 0.43 -0.14 -0.55 8.40 8.14 1popA1 ALA 30 HA 0.02 0.04 0.43 -0.75 4.34 4.08 1popA1 ALA 30 HB3 -0.01 0.02 0.08 -0.04 1.41 1.46 1popA1 VAL 31 H -0.10 0.58 -0.23 -0.55 8.24 7.94 1popA1 VAL 31 HA -0.05 -0.03 0.22 -0.75 4.13 3.52 1popA1 VAL 31 HB -0.15 0.18 0.07 -0.04 2.12 2.18 1popA1 VAL 31 HG13 -0.03 -0.01 -0.15 -0.04 0.97 0.74 1popA1 VAL 31 HG23 -0.18 -0.02 -0.23 -0.04 0.95 0.49 1popA1 VAL 32 H -0.01 0.46 -0.20 -0.55 8.24 7.94 1popA1 VAL 32 HA 0.03 0.01 0.39 -0.75 4.13 3.80 1popA1 VAL 32 HB 0.04 -0.03 0.06 -0.04 2.12 2.15 1popA1 VAL 32 HG13 0.02 0.12 0.05 -0.04 0.97 1.12 1popA1 VAL 32 HG23 0.05 0.00 -0.10 -0.04 0.95 0.85 1popA1 THR 33 H 0.01 0.39 -0.34 -0.55 8.28 7.80 1popA1 THR 33 HA -0.03 0.11 0.31 -0.75 4.39 4.02 1popA1 THR 33 HB 0.03 0.08 0.12 -0.04 4.32 4.51 1popA1 THR 33 HG23 0.05 0.02 -0.18 -0.04 1.22 1.08 1popA1 ILE 34 H -0.02 0.43 -0.09 -0.55 8.25 8.01 1popA1 ILE 34 HA -0.07 0.02 0.37 -0.75 4.18 3.74 1popA1 ILE 34 HB -0.07 0.07 0.12 -0.04 1.89 1.97 1popA1 ILE 34 HG12 -0.11 -0.01 -0.05 -0.04 1.49 1.27 1popA1 ILE 34 HG13 -0.06 0.07 -0.01 -0.04 1.21 1.17 1popA1 ILE 34 HG23 -0.39 -0.01 -0.18 -0.04 0.93 0.31 1popA1 ILE 34 HD13 -0.11 -0.03 -0.21 -0.04 0.88 0.48 1popA1 GLU 35 H 0.06 0.68 -0.03 -0.55 8.60 8.76 1popA1 GLU 35 HA 0.27 -0.02 0.38 -0.75 4.29 4.17 1popA1 GLU 35 HB2 0.06 0.11 0.19 -0.04 2.09 2.41 1popA1 GLU 35 HB3 0.08 0.01 0.09 -0.04 1.99 2.13 1popA1 GLU 35 HG2 0.21 0.11 0.16 -0.04 2.34 2.78 1popA1 GLU 35 HG3 0.20 0.10 0.08 -0.04 2.34 2.68 1popA1 GLY 36 H -0.02 0.34 -0.36 -0.55 8.43 7.83 1popA1 GLY 36 HA2 -0.11 0.15 0.52 -0.51 4.01 4.06 1popA1 GLY 36 HA3 -0.19 0.05 0.40 -0.51 4.01 3.76 1popA1 ILE 37 H -0.08 0.63 0.10 -0.55 8.25 8.34 1popA1 ILE 37 HA -0.14 0.06 0.46 -0.75 4.18 3.81 1popA1 ILE 37 HB -0.06 0.11 0.16 -0.04 1.89 2.06 1popA1 ILE 37 HG12 -0.01 0.03 -0.11 -0.04 1.49 1.36 1popA1 ILE 37 HG13 -0.04 -0.07 -0.04 -0.04 1.21 1.03 1popA1 ILE 37 HG23 -0.05 -0.01 -0.06 -0.04 0.93 0.77 1popA1 ILE 37 HD13 -0.06 0.00 0.09 -0.04 0.88 0.87 1popA1 ILE 38 H -0.02 0.56 -0.17 -0.55 8.25 8.08 1popA1 ILE 38 HA 0.00 -0.03 0.36 -0.75 4.18 3.76 1popA1 ILE 38 HB 0.15 0.13 0.13 -0.04 1.89 2.25 1popA1 ILE 38 HG12 -0.06 0.17 0.03 -0.04 1.49 1.60 1popA1 ILE 38 HG13 -0.04 -0.09 -0.08 -0.04 1.21 0.97 1popA1 ILE 38 HG23 0.15 0.02 -0.06 -0.04 0.93 1.00 1popA1 ILE 38 HD13 -0.05 -0.02 -0.07 -0.04 0.88 0.70 1popA1 LYS 39 H 0.01 0.41 -0.14 -0.55 8.42 8.14 1popA1 LYS 39 HA 0.03 -0.05 0.20 -0.75 4.32 3.74 1popA1 LYS 39 HB2 0.03 -0.01 0.11 -0.04 1.87 1.95 1popA1 LYS 39 HB3 -0.03 0.16 0.23 -0.04 1.79 2.11 1popA1 LYS 39 HG2 0.06 0.03 -0.17 -0.04 1.46 1.33 1popA1 LYS 39 HG3 0.05 -0.00 -0.31 -0.04 1.46 1.15 1popA1 LYS 39 HD2 0.04 -0.18 -0.37 -0.04 1.69 1.13 1popA1 LYS 39 HD3 0.04 -0.01 -0.16 -0.04 1.68 1.51 1popA1 LYS 39 HE2 0.08 0.12 -0.07 -0.04 2.99 3.08 1popA1 LYS 39 HE3 0.06 -0.06 -0.06 -0.04 2.99 2.89 1popA1 ILE 40 H -0.08 0.48 -0.12 -0.55 8.25 7.99 1popA1 ILE 40 HA 0.01 0.01 0.36 -0.75 4.18 3.81 1popA1 ILE 40 HB -0.13 0.04 0.23 -0.04 1.89 1.99 1popA1 ILE 40 HG12 -0.16 -0.04 0.05 -0.04 1.49 1.29 1popA1 ILE 40 HG13 -0.25 -0.02 0.08 -0.04 1.21 0.99 1popA1 ILE 40 HG23 -0.03 0.00 -0.01 -0.04 0.93 0.86 1popA1 ILE 40 HD13 -0.83 0.02 0.02 -0.04 0.88 0.05 1popA1 ARG 41 H -0.02 0.53 -0.06 -0.55 8.46 8.35 1popA1 ARG 41 HA 0.01 0.13 0.64 -0.75 4.34 4.36 1popA1 ARG 41 HB2 -0.01 0.02 0.09 -0.04 1.90 1.96 1popA1 ARG 41 HB3 0.00 -0.08 -0.04 -0.04 1.80 1.64 1popA1 ARG 41 HG2 -0.02 0.01 0.05 -0.04 1.67 1.67 1popA1 ARG 41 HG3 -0.01 -0.13 -0.04 -0.04 1.67 1.44 1popA1 ARG 41 HD2 0.00 0.03 0.01 -0.04 3.22 3.22 1popA1 ARG 41 HD3 0.01 0.02 0.05 -0.04 3.22 3.26 1popA1 THR 42 H 0.02 0.64 0.11 -0.55 8.28 8.50 1popA1 THR 42 HA 0.02 0.17 0.94 -0.75 4.39 4.77 1popA1 THR 42 HB 0.03 -0.05 0.11 -0.04 4.32 4.37 1popA1 THR 42 HG23 0.02 0.00 -0.08 -0.04 1.22 1.13 1popA1 GLY 43 H 0.03 0.45 0.07 -0.55 8.43 8.43 1popA1 GLY 43 HA2 0.04 0.15 0.37 -0.51 4.01 4.05 1popA1 GLY 43 HA3 0.03 0.03 0.58 -0.51 4.01 4.15 1popA1 ASN 44 H 0.04 0.12 -0.25 -0.55 8.53 7.89 1popA1 ASN 44 HD21 0.03 -0.02 -0.06 -0.04 7.03 6.94 1popA1 ASN 44 HD22 0.02 0.01 -0.05 -0.04 7.74 7.68 1popA1 ASN 44 HA 0.03 0.16 0.83 -0.75 4.76 5.03 1popA1 ASN 44 HB2 0.07 -0.03 -0.02 -0.04 2.88 2.86 1popA1 ASN 44 HB3 0.05 -0.03 -0.12 -0.04 2.79 2.65 1popA1 LEU 45 H 0.02 0.18 0.13 -0.55 8.37 8.15 1popA1 LEU 45 HA 0.04 0.18 0.78 -0.75 4.35 4.60 1popA1 LEU 45 HB2 0.03 0.18 0.07 -0.04 1.64 1.88 1popA1 LEU 45 HB3 0.01 -0.07 0.15 -0.04 1.64 1.68 1popA1 LEU 45 HG 0.00 -0.12 -0.34 -0.04 1.64 1.15 1popA1 LEU 45 HD13 0.04 0.01 -0.18 -0.04 0.93 0.76 1popA1 LEU 45 HD23 0.03 0.04 -0.13 -0.04 0.89 0.79 1popA1 ASN 46 H 0.02 0.32 0.16 -0.55 8.53 8.48 1popA1 ASN 46 HD21 -0.02 0.00 -0.18 -0.04 7.03 6.79 1popA1 ASN 46 HD22 -0.13 0.11 -0.12 -0.04 7.74 7.55 1popA1 ASN 46 HA -0.14 0.17 0.89 -0.75 4.76 4.92 1popA1 ASN 46 HB2 -0.27 0.01 -0.13 -0.04 2.88 2.45 1popA1 ASN 46 HB3 -0.28 -0.05 -0.01 -0.04 2.79 2.41 1popA1 GLN 47 H -0.22 0.13 0.15 -0.55 8.47 7.99 1popA1 GLN 47 HE21 -0.00 0.03 -0.02 -0.04 6.97 6.94 1popA1 GLN 47 HE22 -0.03 -0.07 -0.01 -0.04 7.69 7.54 1popA1 GLN 47 HA -0.11 0.20 0.88 -0.75 4.36 4.58 1popA1 GLN 47 HB2 -0.08 -0.11 0.13 -0.04 2.15 2.04 1popA1 GLN 47 HB3 -0.05 0.04 0.05 -0.04 2.02 2.02 1popA1 GLN 47 HG2 -0.03 0.08 -0.05 -0.04 2.40 2.35 1popA1 GLN 47 HG3 -0.07 0.01 -0.03 -0.04 2.39 2.26 1popA1 TYR 48 H 0.03 0.22 0.14 -0.55 8.29 8.13 1popA1 TYR 48 HA 0.08 0.16 1.02 -0.75 4.56 5.06 1popA1 TYR 48 HB2 -0.04 0.02 -0.01 -0.04 3.06 2.99 1popA1 TYR 48 HB3 -0.04 -0.01 0.02 -0.04 2.98 2.91 1popA1 TYR 48 HD2 -0.01 0.07 -0.30 -0.04 7.15 6.87 1popA1 TYR 48 HE2 -0.08 0.06 -0.25 -0.04 6.85 6.55 1popA1 SER 49 H 0.15 0.45 0.10 -0.55 8.46 8.62 1popA1 SER 49 HA -0.06 0.07 0.73 -0.75 4.49 4.47 1popA1 SER 49 HB2 0.07 0.16 -0.19 -0.04 3.95 3.95 1popA1 SER 49 HB3 0.01 0.04 0.05 -0.04 3.93 3.99 1popA1 GLU 50 H -0.26 0.30 0.22 -0.55 8.60 8.31 1popA1 GLU 50 HA -0.39 0.14 0.39 -0.75 4.29 3.68 1popA1 GLU 50 HB2 -0.82 -0.00 0.05 -0.04 2.09 1.28 1popA1 GLU 50 HB3 -0.88 -0.04 -0.07 -0.04 1.99 0.95 1popA1 GLU 50 HG2 -2.14 -0.03 -0.11 -0.04 2.34 0.03 1popA1 GLU 50 HG3 -0.66 0.07 -0.17 -0.04 2.34 1.55 1popA1 GLN 51 H -0.10 0.19 -0.06 -0.55 8.47 7.96 1popA1 GLN 51 HE21 0.01 0.47 0.18 -0.04 6.97 7.59 1popA1 GLN 51 HE22 0.10 -0.01 0.04 -0.04 7.69 7.78 1popA1 GLN 51 HA 0.02 0.01 0.36 -0.75 4.36 4.00 1popA1 GLN 51 HB2 0.16 -0.09 -0.04 -0.04 2.15 2.13 1popA1 GLN 51 HB3 -0.03 0.20 -0.11 -0.04 2.02 2.04 1popA1 GLN 51 HG2 0.21 0.33 0.01 -0.04 2.40 2.91 1popA1 GLN 51 HG3 0.18 -0.03 -0.13 -0.04 2.39 2.36 1popA1 GLU 52 H -0.42 0.11 -0.53 -0.55 8.60 7.21 1popA1 GLU 52 HA -0.85 0.05 0.29 -0.75 4.29 3.03 1popA1 GLU 52 HB2 -0.90 0.04 0.05 -0.04 2.09 1.23 1popA1 GLU 52 HB3 -0.28 0.13 0.07 -0.04 1.99 1.88 1popA1 GLU 52 HG2 -0.07 0.03 -0.10 -0.04 2.34 2.16 1popA1 GLU 52 HG3 -0.19 -0.06 0.01 -0.04 2.34 2.06 1popA1 LEU 53 H -0.23 0.27 -0.26 -0.55 8.37 7.60 1popA1 LEU 53 HA -0.04 0.07 0.43 -0.75 4.35 4.05 1popA1 LEU 53 HB2 -0.33 0.05 0.15 -0.04 1.64 1.47 1popA1 LEU 53 HB3 -0.05 -0.07 0.05 -0.04 1.64 1.53 1popA1 LEU 53 HG -0.16 0.14 0.08 -0.04 1.64 1.67 1popA1 LEU 53 HD13 -0.14 -0.02 -0.01 -0.04 0.93 0.72 1popA1 LEU 53 HD23 -0.05 0.01 -0.02 -0.04 0.89 0.78 1popA1 LEU 54 H -0.21 0.54 -0.10 -0.55 8.37 8.05 1popA1 LEU 54 HA 0.09 -0.03 0.30 -0.75 4.35 3.96 1popA1 LEU 54 HB2 -0.10 0.05 0.09 -0.04 1.64 1.64 1popA1 LEU 54 HB3 0.03 0.09 0.01 -0.04 1.64 1.73 1popA1 LEU 54 HG -0.06 -0.04 -0.11 -0.04 1.64 1.39 1popA1 LEU 54 HD13 0.14 0.01 -0.21 -0.04 0.93 0.83 1popA1 LEU 54 HD23 0.20 0.00 -0.20 -0.04 0.89 0.85 1popA1 ASP 55 H -0.02 0.51 -0.23 -0.55 8.40 8.11 1popA1 ASP 55 HA 0.06 0.10 0.46 -0.75 4.63 4.50 1popA1 ASP 55 HB2 0.07 -0.03 -0.06 -0.04 2.71 2.65 1popA1 ASP 55 HB3 0.07 -0.01 -0.55 -0.04 2.70 2.17 1popA1 CYS 56 H -0.01 0.46 -0.07 -0.55 8.50 8.34 1popA1 CYS 56 HA -0.05 0.17 0.86 -0.75 4.58 4.80 1popA1 CYS 56 HB2 -0.03 0.09 0.07 -0.04 2.97 3.06 1popA1 CYS 56 HB3 -0.07 -0.03 0.10 -0.04 2.97 2.92 1popA1 ASP 57 H 0.09 0.52 -0.05 -0.55 8.40 8.41 1popA1 ASP 57 HA -0.01 0.08 0.74 -0.75 4.63 4.67 1popA1 ASP 57 HB2 0.16 0.02 0.12 -0.04 2.71 2.97 1popA1 ASP 57 HB3 0.26 0.09 0.21 -0.04 2.70 3.21 1popA1 ARG 58 H -0.06 0.30 0.15 -0.55 8.46 8.29 1popA1 ARG 58 HA -0.13 0.25 0.49 -0.75 4.34 4.20 1popA1 ARG 58 HB2 -0.07 -0.01 0.12 -0.04 1.90 1.89 1popA1 ARG 58 HB3 -0.09 0.00 0.15 -0.04 1.80 1.82 1popA1 ARG 58 HG2 -0.07 0.07 -0.16 -0.04 1.67 1.47 1popA1 ARG 58 HG3 -0.08 -0.03 0.03 -0.04 1.67 1.55 1popA1 ARG 58 HD2 -0.07 -0.05 0.01 -0.04 3.22 3.07 1popA1 ARG 58 HD3 -0.09 0.06 -0.04 -0.04 3.22 3.11 1popA1 ARG 59 H -0.15 -0.04 -0.35 -0.55 8.46 7.37 1popA1 ARG 59 HA -0.15 0.20 0.81 -0.75 4.34 4.45 1popA1 ARG 59 HB2 -0.21 -0.09 0.04 -0.04 1.90 1.60 1popA1 ARG 59 HB3 -0.19 -0.03 -0.02 -0.04 1.80 1.52 1popA1 ARG 59 HG2 -0.05 0.06 0.04 -0.04 1.67 1.67 1popA1 ARG 59 HG3 -0.07 0.00 -0.04 -0.04 1.67 1.53 1popA1 ARG 59 HD2 -0.03 -0.03 -0.02 -0.04 3.22 3.10 1popA1 ARG 59 HD3 0.04 0.04 -0.01 -0.04 3.22 3.25 1popA1 SER 60 H -0.31 0.09 -0.12 -0.55 8.46 7.58 1popA1 SER 60 HA -0.42 0.09 0.78 -0.75 4.49 4.19 1popA1 SER 60 HB2 -0.72 0.24 0.13 -0.04 3.95 3.56 1popA1 SER 60 HB3 -1.42 0.04 0.16 -0.04 3.93 2.67 1popA1 TYR 61 H -0.22 0.54 0.31 -0.55 8.29 8.37 1popA1 TYR 61 HA -0.07 0.23 0.78 -0.75 4.56 4.75 1popA1 TYR 61 HB2 -0.14 0.11 -0.01 -0.04 3.06 2.98 1popA1 TYR 61 HB3 -0.05 -0.07 0.14 -0.04 2.98 2.95 1popA1 TYR 61 HD2 -0.16 -0.06 -0.06 -0.04 7.15 6.83 1popA1 TYR 61 HE2 0.01 -0.01 -0.04 -0.04 6.85 6.77 1popA1 GLY 62 H 0.11 0.20 -0.22 -0.55 8.43 7.97 1popA1 GLY 62 HA2 0.35 0.14 0.32 -0.51 4.01 4.32 1popA1 GLY 62 HA3 0.17 -0.01 0.40 -0.51 4.01 4.07 1popA1 CYS 63 H 0.16 0.16 0.20 -0.55 8.50 8.47 1popA1 CYS 63 HA 0.21 0.02 0.23 -0.75 4.58 4.29 1popA1 CYS 63 HB2 0.09 0.08 0.13 -0.04 2.97 3.23 1popA1 CYS 63 HB3 0.09 -0.01 0.21 -0.04 2.97 3.22 1popA1 ASN 64 H 0.15 0.56 -0.34 -0.55 8.53 8.36 1popA1 ASN 64 HD21 0.04 -0.02 0.01 -0.04 7.03 7.01 1popA1 ASN 64 HD22 0.03 0.03 0.04 -0.04 7.74 7.80 1popA1 ASN 64 HA 0.06 0.09 0.73 -0.75 4.76 4.88 1popA1 ASN 64 HB2 0.09 0.16 0.12 -0.04 2.88 3.21 1popA1 ASN 64 HB3 -0.01 -0.05 0.18 -0.04 2.79 2.87 1popA1 GLY 65 H 0.20 0.35 -0.31 -0.55 8.43 8.12 1popA1 GLY 65 HA2 0.11 0.01 0.34 -0.51 4.01 3.96 1popA1 GLY 65 HA3 -0.10 0.21 0.86 -0.51 4.01 4.47 1popA1 GLY 66 H -0.53 0.24 0.16 -0.55 8.43 7.76 1popA1 GLY 66 HA2 -1.04 0.14 0.43 -0.51 4.01 3.03 1popA1 GLY 66 HA3 -2.24 -0.01 0.38 -0.51 4.01 1.64 1popA1 TYR 67 H -1.05 0.17 0.08 -0.55 8.29 6.93 1popA1 TYR 67 HA -0.32 0.32 0.94 -0.75 4.56 4.74 1popA1 TYR 67 HB2 -1.22 -0.08 0.07 -0.04 3.06 1.79 1popA1 TYR 67 HB3 -1.71 -0.02 -0.03 -0.04 2.98 1.17 1popA1 TYR 67 HD2 -0.24 -0.02 -0.13 -0.04 7.15 6.72 1popA1 TYR 67 HE2 0.05 0.13 -0.06 -0.04 6.85 6.94 1popA1 PRO 68 HA 0.13 0.16 0.40 -0.51 4.44 4.62 1popA1 PRO 68 HB2 0.16 0.05 0.00 -0.04 2.28 2.46 1popA1 PRO 68 HB3 0.13 0.10 0.02 -0.04 2.02 2.23 1popA1 PRO 68 HG2 0.16 0.13 -0.01 -0.04 2.03 2.27 1popA1 PRO 68 HG3 0.17 -0.02 0.04 -0.04 2.03 2.18 1popA1 PRO 68 HD2 0.15 0.12 0.16 -0.04 3.68 4.08 1popA1 PRO 68 HD3 0.04 0.28 0.24 -0.04 3.65 4.16 1popA1 TRP 69 H -0.16 0.17 -0.16 -0.55 7.97 7.27 1popA1 TRP 69 HE1 -0.07 0.06 -0.04 -0.04 10.20 10.11 1popA1 TRP 69 HA -0.40 0.12 0.33 -0.75 4.62 3.92 1popA1 TRP 69 HB2 -0.67 0.07 -0.06 -0.04 3.23 2.52 1popA1 TRP 69 HB3 -1.82 0.06 -0.02 -0.04 3.23 1.41 1popA1 TRP 69 HD1 -0.18 0.03 -0.03 -0.04 7.22 6.99 1popA1 TRP 69 HE3 -0.20 0.00 -0.34 -0.04 7.59 7.01 1popA1 TRP 69 HZ2 -0.75 0.05 -0.05 -0.04 7.44 6.64 1popA1 TRP 69 HZ3 -0.15 0.04 -0.07 -0.04 7.13 6.90 1popA1 TRP 69 HH2 -0.30 0.05 -0.04 -0.04 7.19 6.86 1popA1 SER 70 H -1.14 0.12 -0.29 -0.55 8.46 6.60 1popA1 SER 70 HA -0.16 0.12 0.42 -0.75 4.49 4.11 1popA1 SER 70 HB2 -0.45 0.05 0.03 -0.04 3.95 3.53 1popA1 SER 70 HB3 -0.28 -0.00 0.01 -0.04 3.93 3.61 1popA1 ALA 71 H -0.10 0.40 -0.18 -0.55 8.40 7.97 1popA1 ALA 71 HA 0.07 0.04 0.38 -0.75 4.34 4.07 1popA1 ALA 71 HB3 0.19 0.03 0.05 -0.04 1.41 1.64 1popA1 LEU 72 H -0.02 0.44 -0.24 -0.55 8.37 8.00 1popA1 LEU 72 HA -0.03 0.05 0.35 -0.75 4.35 3.97 1popA1 LEU 72 HB2 -0.01 0.06 0.09 -0.04 1.64 1.74 1popA1 LEU 72 HB3 -0.00 0.01 -0.08 -0.04 1.64 1.52 1popA1 LEU 72 HG 0.02 0.06 0.01 -0.04 1.64 1.69 1popA1 LEU 72 HD13 0.09 -0.02 -0.23 -0.04 0.93 0.72 1popA1 LEU 72 HD23 -0.00 0.01 -0.04 -0.04 0.89 0.82 1popA1 GLN 73 H -0.00 0.48 -0.20 -0.55 8.47 8.20 1popA1 GLN 73 HE21 0.17 -0.01 -0.04 -0.04 6.97 7.04 1popA1 GLN 73 HE22 0.14 0.01 -0.05 -0.04 7.69 7.75 1popA1 GLN 73 HA -0.01 0.04 0.37 -0.75 4.36 4.01 1popA1 GLN 73 HB2 0.08 0.05 0.10 -0.04 2.15 2.34 1popA1 GLN 73 HB3 0.04 0.04 0.17 -0.04 2.02 2.23 1popA1 GLN 73 HG2 0.01 -0.00 -0.11 -0.04 2.40 2.25 1popA1 GLN 73 HG3 0.01 0.00 0.02 -0.04 2.39 2.38 1popA1 LEU 74 H -0.00 0.58 -0.13 -0.55 8.37 8.27 1popA1 LEU 74 HA 0.10 0.01 0.39 -0.75 4.35 4.10 1popA1 LEU 74 HB2 0.01 0.15 0.21 -0.04 1.64 1.98 1popA1 LEU 74 HB3 0.01 0.05 0.04 -0.04 1.64 1.71 1popA1 LEU 74 HG 0.02 -0.09 -0.01 -0.04 1.64 1.52 1popA1 LEU 74 HD13 0.00 0.01 -0.08 -0.04 0.93 0.82 1popA1 LEU 74 HD23 0.15 0.00 0.04 -0.04 0.89 1.04 1popA1 VAL 75 H -0.04 0.41 -0.31 -0.55 8.24 7.75 1popA1 VAL 75 HA -0.14 0.04 0.36 -0.75 4.13 3.64 1popA1 VAL 75 HB -0.10 0.13 0.05 -0.04 2.12 2.17 1popA1 VAL 75 HG13 -0.19 -0.04 -0.14 -0.04 0.97 0.56 1popA1 VAL 75 HG23 -0.10 0.07 -0.04 -0.04 0.95 0.84 1popA1 ALA 76 H -0.08 0.29 -0.43 -0.55 8.40 7.64 1popA1 ALA 76 HA -0.11 0.13 0.68 -0.75 4.34 4.29 1popA1 ALA 76 HB3 -0.07 0.01 -0.01 -0.04 1.41 1.30 1popA1 GLN 77 H -0.12 0.53 0.05 -0.55 8.47 8.38 1popA1 GLN 77 HE21 -0.01 -0.05 -0.02 -0.04 6.97 6.84 1popA1 GLN 77 HE22 -0.09 0.02 -0.01 -0.04 7.69 7.57 1popA1 GLN 77 HA -0.27 0.08 0.62 -0.75 4.36 4.04 1popA1 GLN 77 HB2 -0.22 0.01 0.14 -0.04 2.15 2.05 1popA1 GLN 77 HB3 -0.80 -0.05 0.01 -0.04 2.02 1.14 1popA1 GLN 77 HG2 -0.19 -0.01 0.03 -0.04 2.40 2.18 1popA1 GLN 77 HG3 -0.12 0.02 -0.01 -0.04 2.39 2.23 1popA1 TYR 78 H -0.16 0.42 -0.04 -0.55 8.29 7.97 1popA1 TYR 78 HA -0.16 0.19 1.01 -0.75 4.56 4.84 1popA1 TYR 78 HB2 -0.25 0.03 0.11 -0.04 3.06 2.91 1popA1 TYR 78 HB3 -0.26 -0.06 -0.08 -0.04 2.98 2.55 1popA1 TYR 78 HD2 -0.01 0.03 0.02 -0.04 7.15 7.14 1popA1 TYR 78 HE2 -0.00 -0.04 -0.02 -0.04 6.85 6.75 1popA1 GLY 79 H -0.30 0.20 0.24 -0.55 8.43 8.02 1popA1 GLY 79 HA2 -0.33 0.16 0.52 -0.51 4.01 3.85 1popA1 GLY 79 HA3 -0.71 0.19 1.00 -0.51 4.01 3.98 1popA1 ILE 80 H -0.23 0.61 0.39 -0.55 8.25 8.47 1popA1 ILE 80 HA 0.07 0.07 0.64 -0.75 4.18 4.22 1popA1 ILE 80 HB -0.16 0.08 -0.25 -0.04 1.89 1.51 1popA1 ILE 80 HG12 0.06 0.07 0.10 -0.04 1.49 1.67 1popA1 ILE 80 HG13 -0.01 -0.02 0.17 -0.04 1.21 1.30 1popA1 ILE 80 HG23 -0.37 0.02 -0.15 -0.04 0.93 0.39 1popA1 ILE 80 HD13 -0.09 0.04 -0.07 -0.04 0.88 0.72 1popA1 HIS 81 H 0.21 0.13 0.20 -0.55 8.41 8.40 1popA1 HIS 81 HA 0.00 0.09 0.78 -0.75 4.63 4.75 1popA1 HIS 81 HB2 0.18 -0.09 0.04 -0.04 3.26 3.35 1popA1 HIS 81 HB3 0.15 0.09 0.01 -0.04 3.20 3.40 1popA1 HIS 81 HD2 0.01 0.01 -0.05 -0.04 6.97 6.89 1popA1 HIS 81 HE1 -0.55 0.00 -0.20 -0.04 7.75 6.96 1popA1 TYR 82 H 0.04 0.22 0.17 -0.55 8.29 8.17 1popA1 TYR 82 HA 0.00 0.24 0.59 -0.75 4.56 4.63 1popA1 TYR 82 HB2 0.07 -0.03 0.10 -0.04 3.06 3.17 1popA1 TYR 82 HB3 -0.03 -0.08 0.08 -0.04 2.98 2.92 1popA1 TYR 82 HD2 -0.17 0.05 0.03 -0.04 7.15 7.03 1popA1 TYR 82 HE2 -0.00 0.05 -0.04 -0.04 6.85 6.82 1popA1 ARG 83 H 0.09 0.72 0.10 -0.55 8.46 8.81 1popA1 ARG 83 HA 0.08 0.05 -0.03 -0.75 4.34 3.68 1popA1 ARG 83 HB2 -0.00 0.03 -0.46 -0.04 1.90 1.43 1popA1 ARG 83 HB3 0.01 0.01 -0.14 -0.04 1.80 1.64 1popA1 ARG 83 HG2 0.04 -0.01 -0.14 -0.04 1.67 1.52 1popA1 ARG 83 HG3 -0.01 -0.11 -0.04 -0.04 1.67 1.47 1popA1 ARG 83 HD2 -0.03 0.02 -0.05 -0.04 3.22 3.12 1popA1 ARG 83 HD3 0.01 0.04 -0.06 -0.04 3.22 3.16 1popA1 ASN 84 H 0.08 0.09 -0.22 -0.55 8.53 7.93 1popA1 ASN 84 HD21 0.00 0.01 -0.01 -0.04 7.03 6.98 1popA1 ASN 84 HD22 0.02 0.03 -0.11 -0.04 7.74 7.64 1popA1 ASN 84 HA 0.05 0.09 0.37 -0.75 4.76 4.51 1popA1 ASN 84 HB2 -0.01 -0.04 0.07 -0.04 2.88 2.86 1popA1 ASN 84 HB3 0.05 0.06 -0.06 -0.04 2.79 2.80 1popA1 THR 85 H 0.19 0.12 -0.42 -0.55 8.28 7.63 1popA1 THR 85 HA 0.07 0.13 0.48 -0.75 4.39 4.31 1popA1 THR 85 HB 0.08 0.07 0.02 -0.04 4.32 4.45 1popA1 THR 85 HG23 0.15 0.00 -0.00 -0.04 1.22 1.33 1popA1 TYR 86 H 0.20 0.18 -0.50 -0.55 8.29 7.63 1popA1 TYR 86 HA -0.00 0.16 0.54 -0.75 4.56 4.50 1popA1 TYR 86 HB2 -0.01 0.04 -0.29 -0.04 3.06 2.76 1popA1 TYR 86 HB3 0.05 -0.17 0.06 -0.04 2.98 2.88 1popA1 TYR 86 HD2 -0.07 0.10 -0.15 -0.04 7.15 6.99 1popA1 TYR 86 HE2 -0.02 -0.03 -0.22 -0.04 6.85 6.55 1popA1 PRO 87 HA 0.12 0.03 0.55 -0.51 4.44 4.64 1popA1 PRO 87 HB2 0.08 0.01 0.02 -0.04 2.28 2.35 1popA1 PRO 87 HB3 0.07 0.09 0.09 -0.04 2.02 2.24 1popA1 PRO 87 HG2 0.06 -0.04 -0.06 -0.04 2.03 1.95 1popA1 PRO 87 HG3 0.04 0.06 -0.01 -0.04 2.03 2.08 1popA1 PRO 87 HD2 0.06 0.14 -0.14 -0.04 3.68 3.70 1popA1 PRO 87 HD3 0.08 0.34 -0.28 -0.04 3.65 3.75 1popA1 TYR 88 H 0.19 0.18 0.17 -0.55 8.29 8.28 1popA1 TYR 88 HA 0.02 -0.09 0.60 -0.75 4.56 4.34 1popA1 TYR 88 HB2 -0.02 -0.06 0.14 -0.04 3.06 3.07 1popA1 TYR 88 HB3 0.06 0.09 0.16 -0.04 2.98 3.25 1popA1 TYR 88 HD2 0.04 -0.01 -0.02 -0.04 7.15 7.11 1popA1 TYR 88 HE2 0.09 0.08 -0.05 -0.04 6.85 6.93 1popA1 GLU 89 H -0.28 0.06 0.25 -0.55 8.60 8.09 1popA1 GLU 89 HA -0.17 0.24 0.76 -0.75 4.29 4.37 1popA1 GLU 89 HB2 -0.10 0.01 0.08 -0.04 2.09 2.04 1popA1 GLU 89 HB3 -0.09 0.02 0.03 -0.04 1.99 1.91 1popA1 GLU 89 HG2 -0.03 0.04 -0.12 -0.04 2.34 2.19 1popA1 GLU 89 HG3 -0.01 0.08 -0.21 -0.04 2.34 2.17 1popA1 GLY 90 H -0.92 -0.03 0.12 -0.55 8.43 7.05 1popA1 GLY 90 HA2 -0.37 0.01 0.31 -0.51 4.01 3.44 1popA1 GLY 90 HA3 -0.27 0.15 0.36 -0.51 4.01 3.75 1popA1 VAL 91 H -0.14 0.17 -0.19 -0.55 8.24 7.53 1popA1 VAL 91 HA 0.01 0.14 0.78 -0.75 4.13 4.31 1popA1 VAL 91 HB -0.01 -0.01 -0.18 -0.04 2.12 1.88 1popA1 VAL 91 HG13 0.01 0.04 0.03 -0.04 0.97 1.01 1popA1 VAL 91 HG23 -0.03 0.06 -0.20 -0.04 0.95 0.73 1popA1 GLN 92 H 0.05 0.14 0.13 -0.55 8.47 8.23 1popA1 GLN 92 HE21 0.05 0.04 -0.10 -0.04 6.97 6.92 1popA1 GLN 92 HE22 0.06 -0.06 -0.03 -0.04 7.69 7.62 1popA1 GLN 92 HA 0.06 0.04 0.58 -0.75 4.36 4.29 1popA1 GLN 92 HB2 0.11 -0.15 0.08 -0.04 2.15 2.14 1popA1 GLN 92 HB3 0.07 -0.01 0.14 -0.04 2.02 2.18 1popA1 GLN 92 HG2 0.06 0.14 -0.30 -0.04 2.40 2.25 1popA1 GLN 92 HG3 0.08 0.09 -0.06 -0.04 2.39 2.46 1popA1 ARG 93 H 0.07 0.15 0.12 -0.55 8.46 8.26 1popA1 ARG 93 HA 0.07 0.15 0.60 -0.75 4.34 4.40 1popA1 ARG 93 HB2 0.09 -0.01 0.03 -0.04 1.90 1.97 1popA1 ARG 93 HB3 0.10 0.03 0.15 -0.04 1.80 2.04 1popA1 ARG 93 HG2 0.03 0.03 -0.02 -0.04 1.67 1.67 1popA1 ARG 93 HG3 0.04 0.01 -0.01 -0.04 1.67 1.67 1popA1 ARG 93 HD2 0.02 -0.01 -0.57 -0.04 3.22 2.62 1popA1 ARG 93 HD3 0.02 0.01 -0.15 -0.04 3.22 3.06 1popA1 TYR 94 H 0.19 0.10 0.10 -0.55 8.29 8.12 1popA1 TYR 94 HA 0.02 0.11 0.50 -0.75 4.56 4.43 1popA1 TYR 94 HB2 0.00 0.01 0.07 -0.04 3.06 3.10 1popA1 TYR 94 HB3 -0.00 -0.02 -0.00 -0.04 2.98 2.91 1popA1 TYR 94 HD2 -0.01 -0.03 -0.19 -0.04 7.15 6.88 1popA1 TYR 94 HE2 -0.01 -0.01 -0.01 -0.04 6.85 6.78 1popA1 CYS 95 H -0.44 0.18 0.10 -0.55 8.50 7.78 1popA1 CYS 95 HA 0.06 0.02 0.37 -0.75 4.58 4.28 1popA1 CYS 95 HB2 -0.13 0.25 -0.01 -0.04 2.97 3.04 1popA1 CYS 95 HB3 -0.30 -0.00 0.21 -0.04 2.97 2.83 1popA1 ARG 96 H 0.23 0.31 0.19 -0.55 8.46 8.64 1popA1 ARG 96 HA 0.07 0.19 0.84 -0.75 4.34 4.69 1popA1 ARG 96 HB2 -0.37 0.03 0.08 -0.04 1.90 1.59 1popA1 ARG 96 HB3 -0.18 0.00 0.13 -0.04 1.80 1.72 1popA1 ARG 96 HG2 0.08 -0.01 -0.09 -0.04 1.67 1.61 1popA1 ARG 96 HG3 0.19 0.12 -0.34 -0.04 1.67 1.60 1popA1 ARG 96 HD2 -0.17 0.02 -0.01 -0.04 3.22 3.02 1popA1 ARG 96 HD3 -0.01 -0.04 -0.03 -0.04 3.22 3.10 1popA1 SER 97 H 0.11 0.12 -0.32 -0.55 8.46 7.83 1popA1 SER 97 HA 0.05 0.11 0.27 -0.75 4.49 4.17 1popA1 SER 97 HB2 0.08 0.02 0.00 -0.04 3.95 4.01 1popA1 SER 97 HB3 0.20 0.10 -0.06 -0.04 3.93 4.13 1popA1 ARG 98 H -0.01 0.10 -0.19 -0.55 8.46 7.80 1popA1 ARG 98 HA -0.05 0.14 0.21 -0.75 4.34 3.88 1popA1 ARG 98 HB2 -0.00 0.02 -0.02 -0.04 1.90 1.86 1popA1 ARG 98 HB3 -0.01 0.04 0.04 -0.04 1.80 1.83 1popA1 ARG 98 HG2 0.00 0.04 0.01 -0.04 1.67 1.67 1popA1 ARG 98 HG3 -0.01 -0.01 0.01 -0.04 1.67 1.62 1popA1 ARG 98 HD2 -0.02 0.03 0.01 -0.04 3.22 3.20 1popA1 ARG 98 HD3 0.00 -0.13 -0.01 -0.04 3.22 3.04 1popA1 GLU 99 H -0.05 0.07 -0.45 -0.55 8.60 7.62 1popA1 GLU 99 HA -0.05 0.05 0.35 -0.75 4.29 3.88 1popA1 GLU 99 HB2 -0.11 0.17 0.04 -0.04 2.09 2.15 1popA1 GLU 99 HB3 -0.09 0.01 0.04 -0.04 1.99 1.91 1popA1 GLU 99 HG2 -0.03 0.01 0.01 -0.04 2.34 2.29 1popA1 GLU 99 HG3 -0.00 -0.10 -0.01 -0.04 2.34 2.19 1popA1 LYS 100 H -0.18 0.37 -0.48 -0.55 8.42 7.57 1popA1 LYS 100 HA -0.15 0.11 0.67 -0.75 4.32 4.19 1popA1 LYS 100 HB2 -0.88 0.10 0.00 -0.04 1.87 1.05 1popA1 LYS 100 HB3 -0.38 -0.07 0.08 -0.04 1.79 1.38 1popA1 LYS 100 HG2 -0.41 0.26 -0.02 -0.04 1.46 1.25 1popA1 LYS 100 HG3 -0.46 -0.15 -0.10 -0.04 1.46 0.72 1popA1 LYS 100 HD2 -0.22 0.13 0.04 -0.04 1.69 1.60 1popA1 LYS 100 HD3 -0.24 -0.01 -0.19 -0.04 1.68 1.20 1popA1 LYS 100 HE2 -0.47 -0.08 -0.03 -0.04 2.99 2.37 1popA1 LYS 100 HE3 -0.99 -0.12 0.01 -0.04 2.99 1.85 1popA1 GLY 101 H -0.06 0.24 -0.33 -0.55 8.43 7.73 1popA1 GLY 101 HA2 -0.01 -0.03 0.26 -0.51 4.01 3.73 1popA1 GLY 101 HA3 0.03 0.08 0.41 -0.51 4.01 4.02 1popA1 PRO 102 HA -0.11 -0.03 0.35 -0.51 4.44 4.14 1popA1 PRO 102 HB2 -0.01 0.06 0.02 -0.04 2.28 2.31 1popA1 PRO 102 HB3 -0.01 0.02 0.08 -0.04 2.02 2.07 1popA1 PRO 102 HG2 0.01 0.02 0.07 -0.04 2.03 2.09 1popA1 PRO 102 HG3 -0.00 0.00 0.06 -0.04 2.03 2.05 1popA1 PRO 102 HD2 0.03 0.12 0.17 -0.04 3.68 3.97 1popA1 PRO 102 HD3 0.02 0.05 0.22 -0.04 3.65 3.90 1popA1 TYR 103 H -0.15 0.06 0.12 -0.55 8.29 7.77 1popA1 TYR 103 HA -0.85 -0.01 0.35 -0.75 4.56 3.29 1popA1 TYR 103 HB2 -0.13 0.03 0.08 -0.04 3.06 3.00 1popA1 TYR 103 HB3 -0.21 -0.00 0.06 -0.04 2.98 2.79 1popA1 TYR 103 HD2 -0.17 -0.08 -0.19 -0.04 7.15 6.67 1popA1 TYR 103 HE2 0.13 -0.07 -0.16 -0.04 6.85 6.71 1popA1 ALA 104 H -0.26 0.31 0.35 -0.55 8.40 8.26 1popA1 ALA 104 HA -0.18 0.15 0.66 -0.75 4.34 4.22 1popA1 ALA 104 HB3 -0.74 -0.02 0.09 -0.04 1.41 0.71 1popA1 ALA 105 H -0.14 0.37 0.24 -0.55 8.40 8.31 1popA1 ALA 105 HA -0.07 0.19 0.50 -0.75 4.34 4.20 1popA1 ALA 105 HB3 -0.27 -0.00 -0.08 -0.04 1.41 1.01 1popA1 LYS 106 H -0.11 0.30 0.11 -0.55 8.42 8.17 1popA1 LYS 106 HA -0.18 0.17 0.69 -0.75 4.32 4.25 1popA1 LYS 106 HB2 -0.12 0.02 -0.26 -0.04 1.87 1.47 1popA1 LYS 106 HB3 -0.08 -0.05 -0.02 -0.04 1.79 1.59 1popA1 LYS 106 HG2 -0.11 0.12 -0.10 -0.04 1.46 1.33 1popA1 LYS 106 HG3 -0.17 0.08 -0.11 -0.04 1.46 1.22 1popA1 LYS 106 HD2 -0.11 0.12 -0.14 -0.04 1.69 1.53 1popA1 LYS 106 HD3 -0.06 -0.12 -0.10 -0.04 1.68 1.36 1popA1 LYS 106 HE2 -0.10 -0.03 -0.07 -0.04 2.99 2.75 1popA1 LYS 106 HE3 -0.16 0.07 -0.45 -0.04 2.99 2.41 1popA1 THR 107 H -0.12 0.35 0.13 -0.55 8.28 8.09 1popA1 THR 107 HA -0.07 0.14 0.91 -0.75 4.39 4.62 1popA1 THR 107 HB -0.06 0.12 0.16 -0.04 4.32 4.50 1popA1 THR 107 HG23 -0.10 -0.02 -0.16 -0.04 1.22 0.90 1popA1 ASP 108 H -0.04 0.55 0.39 -0.55 8.40 8.74 1popA1 ASP 108 HA -0.05 0.19 0.69 -0.75 4.63 4.70 1popA1 ASP 108 HB2 -0.02 0.01 -0.09 -0.04 2.71 2.57 1popA1 ASP 108 HB3 -0.03 -0.01 0.08 -0.04 2.70 2.71 1popA1 GLY 109 H -0.05 0.20 0.03 -0.55 8.43 8.06 1popA1 GLY 109 HA2 -0.05 0.04 0.23 -0.51 4.01 3.72 1popA1 GLY 109 HA3 -0.04 0.16 0.71 -0.51 4.01 4.33 1popA1 VAL 110 H -0.04 0.31 0.19 -0.55 8.24 8.15 1popA1 VAL 110 HA -0.08 0.25 0.89 -0.75 4.13 4.44 1popA1 VAL 110 HB -0.02 0.03 -0.28 -0.04 2.12 1.81 1popA1 VAL 110 HG13 0.00 -0.01 -0.06 -0.04 0.97 0.86 1popA1 VAL 110 HG23 0.06 0.00 -0.14 -0.04 0.95 0.83 1popA1 ARG 111 H -0.32 0.70 0.32 -0.55 8.46 8.60 1popA1 ARG 111 HA -0.12 0.13 0.78 -0.75 4.34 4.38 1popA1 ARG 111 HB2 -1.29 0.02 -0.06 -0.04 1.90 0.54 1popA1 ARG 111 HB3 -0.28 0.06 -0.02 -0.04 1.80 1.53 1popA1 ARG 111 HG2 -0.20 -0.07 -0.37 -0.04 1.67 0.99 1popA1 ARG 111 HG3 -0.10 0.03 -0.13 -0.04 1.67 1.44 1popA1 ARG 111 HD2 -0.04 -0.00 -0.01 -0.04 3.22 3.13 1popA1 ARG 111 HD3 -0.08 0.06 0.10 -0.04 3.22 3.26 1popA1 GLN 112 H -0.12 0.16 0.15 -0.55 8.47 8.12 1popA1 GLN 112 HE21 -0.16 -0.03 0.06 -0.04 6.97 6.81 1popA1 GLN 112 HE22 -0.34 -0.03 0.12 -0.04 7.69 7.40 1popA1 GLN 112 HA -0.57 0.24 0.98 -0.75 4.36 4.26 1popA1 GLN 112 HB2 -0.22 -0.08 0.06 -0.04 2.15 1.87 1popA1 GLN 112 HB3 -0.20 -0.02 0.07 -0.04 2.02 1.82 1popA1 GLN 112 HG2 -0.43 0.34 0.01 -0.04 2.40 2.28 1popA1 GLN 112 HG3 -1.41 0.01 0.12 -0.04 2.39 1.07 1popA1 VAL 113 H -0.21 0.58 0.24 -0.55 8.24 8.30 1popA1 VAL 113 HA 0.07 0.13 0.70 -0.75 4.13 4.27 1popA1 VAL 113 HB 0.04 0.01 -0.06 -0.04 2.12 2.06 1popA1 VAL 113 HG13 0.13 0.03 -0.16 -0.04 0.97 0.93 1popA1 VAL 113 HG23 -0.05 0.01 -0.30 -0.04 0.95 0.57 1popA1 GLN 114 H -0.02 0.08 0.07 -0.55 8.47 8.06 1popA1 GLN 114 HE21 -0.02 -0.05 -0.02 -0.04 6.97 6.84 1popA1 GLN 114 HE22 -0.01 0.05 -0.02 -0.04 7.69 7.66 1popA1 GLN 114 HA -0.07 0.09 0.41 -0.75 4.36 4.03 1popA1 GLN 114 HB2 -0.03 -0.01 0.14 -0.04 2.15 2.21 1popA1 GLN 114 HB3 -0.04 -0.10 0.13 -0.04 2.02 1.97 1popA1 GLN 114 HG2 -0.03 0.19 -0.06 -0.04 2.40 2.46 1popA1 GLN 114 HG3 -0.03 -0.01 0.04 -0.04 2.39 2.34 1popA1 PRO 115 HA -0.23 0.04 0.43 -0.51 4.44 4.17 1popA1 PRO 115 HB2 -0.78 0.03 0.13 -0.04 2.28 1.62 1popA1 PRO 115 HB3 -0.32 0.09 0.17 -0.04 2.02 1.92 1popA1 PRO 115 HG2 -0.07 -0.01 0.05 -0.04 2.03 1.96 1popA1 PRO 115 HG3 -0.12 0.01 0.11 -0.04 2.03 1.98 1popA1 PRO 115 HD2 -0.08 0.01 0.22 -0.04 3.68 3.79 1popA1 PRO 115 HD3 -0.15 0.20 0.25 -0.04 3.65 3.91 1popA1 TYR 116 H -0.27 0.67 0.30 -0.55 8.29 8.45 1popA1 TYR 116 HA 0.11 0.14 0.35 -0.75 4.56 4.41 1popA1 TYR 116 HB2 -0.07 0.12 -0.10 -0.04 3.06 2.97 1popA1 TYR 116 HB3 -0.11 -0.12 0.10 -0.04 2.98 2.81 1popA1 TYR 116 HD2 -0.06 0.05 -0.13 -0.04 7.15 6.97 1popA1 TYR 116 HE2 0.07 -0.03 -0.02 -0.04 6.85 6.82 1popA1 ASN 117 H -0.04 0.22 -0.18 -0.55 8.53 7.99 1popA1 ASN 117 HD21 -0.05 0.00 -0.02 -0.04 7.03 6.92 1popA1 ASN 117 HD22 -0.04 0.11 -0.03 -0.04 7.74 7.74 1popA1 ASN 117 HA -0.03 0.09 0.80 -0.75 4.76 4.85 1popA1 ASN 117 HB2 -0.02 0.19 -0.22 -0.04 2.88 2.79 1popA1 ASN 117 HB3 -0.07 0.22 -0.01 -0.04 2.79 2.89 1popA1 GLN 118 H -0.15 0.24 0.05 -0.55 8.47 8.06 1popA1 GLN 118 HE21 0.16 -0.27 0.14 -0.04 6.97 6.97 1popA1 GLN 118 HE22 0.43 0.13 0.03 -0.04 7.69 8.23 1popA1 GLN 118 HA -0.90 0.11 0.35 -0.75 4.36 3.17 1popA1 GLN 118 HB2 -0.13 0.02 0.06 -0.04 2.15 2.06 1popA1 GLN 118 HB3 -0.12 0.03 0.09 -0.04 2.02 1.97 1popA1 GLN 118 HG2 -0.17 0.08 -0.16 -0.04 2.40 2.11 1popA1 GLN 118 HG3 -0.25 0.03 0.04 -0.04 2.39 2.17 1popA1 GLY 119 H -0.14 0.09 -0.21 -0.55 8.43 7.62 1popA1 GLY 119 HA2 -0.13 0.12 0.29 -0.51 4.01 3.78 1popA1 GLY 119 HA3 -0.10 0.10 0.25 -0.51 4.01 3.75 1popA1 ALA 120 H -0.10 0.06 -0.31 -0.55 8.40 7.50 1popA1 ALA 120 HA 0.01 0.09 0.37 -0.75 4.34 4.05 1popA1 ALA 120 HB3 -0.05 0.05 0.09 -0.04 1.41 1.46 1popA1 LEU 121 H -0.15 0.28 -0.27 -0.55 8.37 7.68 1popA1 LEU 121 HA -0.03 0.04 0.28 -0.75 4.35 3.88 1popA1 LEU 121 HB2 -0.17 0.03 0.04 -0.04 1.64 1.50 1popA1 LEU 121 HB3 -0.24 0.08 0.10 -0.04 1.64 1.54 1popA1 LEU 121 HG 0.03 0.01 -0.15 -0.04 1.64 1.49 1popA1 LEU 121 HD13 0.04 -0.00 -0.05 -0.04 0.93 0.88 1popA1 LEU 121 HD23 0.15 -0.01 -0.08 -0.04 0.89 0.91 1popA1 LEU 122 H -0.14 0.45 -0.10 -0.55 8.37 8.03 1popA1 LEU 122 HA -0.11 0.01 0.39 -0.75 4.35 3.88 1popA1 LEU 122 HB2 -0.20 0.06 0.09 -0.04 1.64 1.55 1popA1 LEU 122 HB3 -0.56 0.06 -0.03 -0.04 1.64 1.06 1popA1 LEU 122 HG -0.23 0.13 0.06 -0.04 1.64 1.56 1popA1 LEU 122 HD13 -0.26 -0.03 -0.09 -0.04 0.93 0.50 1popA1 LEU 122 HD23 -0.50 -0.01 -0.03 -0.04 0.89 0.31 1popA1 TYR 123 H 0.06 0.49 -0.22 -0.55 8.29 8.08 1popA1 TYR 123 HA -0.00 0.06 0.36 -0.75 4.56 4.22 1popA1 TYR 123 HB2 -0.05 0.00 0.08 -0.04 3.06 3.05 1popA1 TYR 123 HB3 -0.05 0.06 0.12 -0.04 2.98 3.07 1popA1 TYR 123 HD2 -0.02 0.01 -0.04 -0.04 7.15 7.05 1popA1 TYR 123 HE2 -0.00 -0.00 -0.04 -0.04 6.85 6.76 1popA1 SER 124 H -0.01 0.47 -0.11 -0.55 8.46 8.27 1popA1 SER 124 HA -0.32 0.05 0.47 -0.75 4.49 3.93 1popA1 SER 124 HB2 -0.09 0.03 0.09 -0.04 3.95 3.94 1popA1 SER 124 HB3 -0.39 -0.02 -0.04 -0.04 3.93 3.44 1popA1 ILE 125 H 0.04 0.54 -0.10 -0.55 8.25 8.18 1popA1 ILE 125 HA 0.16 0.30 0.31 -0.75 4.18 4.20 1popA1 ILE 125 HB 0.31 0.06 0.05 -0.04 1.89 2.26 1popA1 ILE 125 HG12 0.16 -0.03 0.01 -0.04 1.49 1.59 1popA1 ILE 125 HG13 0.10 0.16 0.06 -0.04 1.21 1.49 1popA1 ILE 125 HG23 0.28 -0.02 -0.27 -0.04 0.93 0.88 1popA1 ILE 125 HD13 0.17 -0.04 -0.09 -0.04 0.88 0.88 1popA1 ALA 126 H 0.17 0.52 -0.29 -0.55 8.40 8.26 1popA1 ALA 126 HA 0.06 -0.06 0.37 -0.75 4.34 3.96 1popA1 ALA 126 HB3 0.13 0.01 0.04 -0.04 1.41 1.55 1popA1 ASN 127 H 0.02 0.39 -0.57 -0.55 8.53 7.83 1popA1 ASN 127 HD21 -0.19 -0.08 -0.05 -0.04 7.03 6.66 1popA1 ASN 127 HD22 -0.04 0.08 -0.07 -0.04 7.74 7.67 1popA1 ASN 127 HA 0.15 0.10 0.87 -0.75 4.76 5.13 1popA1 ASN 127 HB2 -0.21 0.13 0.14 -0.04 2.88 2.89 1popA1 ASN 127 HB3 -0.11 -0.08 0.00 -0.04 2.79 2.57 1popA1 GLN 128 H 0.06 0.49 0.10 -0.55 8.47 8.58 1popA1 GLN 128 HE21 0.15 0.32 0.09 -0.04 6.97 7.48 1popA1 GLN 128 HE22 0.04 -0.01 0.06 -0.04 7.69 7.74 1popA1 GLN 128 HA -0.88 0.03 0.40 -0.75 4.36 3.16 1popA1 GLN 128 HB2 -0.29 -0.02 0.10 -0.04 2.15 1.89 1popA1 GLN 128 HB3 -0.22 0.14 -0.17 -0.04 2.02 1.72 1popA1 GLN 128 HG2 -0.24 -0.02 -0.15 -0.04 2.40 1.95 1popA1 GLN 128 HG3 -0.12 0.17 -0.23 -0.04 2.39 2.17 1popA1 PRO 129 HA 0.02 0.21 0.74 -0.51 4.44 4.91 1popA1 PRO 129 HB2 -0.10 -0.03 0.00 -0.04 2.28 2.11 1popA1 PRO 129 HB3 -0.01 -0.03 0.02 -0.04 2.02 1.97 1popA1 PRO 129 HG2 -0.28 0.08 0.08 -0.04 2.03 1.87 1popA1 PRO 129 HG3 -0.35 -0.03 0.08 -0.04 2.03 1.69 1popA1 PRO 129 HD2 -0.46 0.08 0.21 -0.04 3.68 3.46 1popA1 PRO 129 HD3 -1.42 0.15 0.15 -0.04 3.65 2.49 1popA1 VAL 130 H 0.07 0.46 0.37 -0.55 8.24 8.60 1popA1 VAL 130 HA 0.11 0.21 0.89 -0.75 4.13 4.59 1popA1 VAL 130 HB 0.09 -0.07 0.05 -0.04 2.12 2.14 1popA1 VAL 130 HG13 0.13 -0.01 -0.22 -0.04 0.97 0.83 1popA1 VAL 130 HG23 -0.01 0.07 -0.31 -0.04 0.95 0.65 1popA1 SER 131 H 0.17 0.78 0.40 -0.55 8.46 9.26 1popA1 SER 131 HA 0.09 0.18 0.88 -0.75 4.49 4.89 1popA1 SER 131 HB2 0.11 0.06 -0.01 -0.04 3.95 4.07 1popA1 SER 131 HB3 0.21 0.03 0.23 -0.04 3.93 4.36 1popA1 VAL 132 H 0.08 0.63 0.44 -0.55 8.24 8.84 1popA1 VAL 132 HA 0.12 0.24 1.02 -0.75 4.13 4.76 1popA1 VAL 132 HB 0.11 0.16 0.09 -0.04 2.12 2.43 1popA1 VAL 132 HG13 0.12 -0.01 -0.18 -0.04 0.97 0.86 1popA1 VAL 132 HG23 0.08 -0.03 -0.20 -0.04 0.95 0.76 1popA1 VAL 133 H 0.09 0.27 0.28 -0.55 8.24 8.32 1popA1 VAL 133 HA 0.02 0.26 1.13 -0.75 4.13 4.78 1popA1 VAL 133 HB 0.07 -0.06 0.09 -0.04 2.12 2.18 1popA1 VAL 133 HG13 0.14 0.01 -0.08 -0.04 0.97 1.01 1popA1 VAL 133 HG23 0.10 0.03 0.00 -0.04 0.95 1.04 1popA1 LEU 134 H -0.00 0.49 0.35 -0.55 8.37 8.66 1popA1 LEU 134 HA 0.01 0.22 0.40 -0.75 4.35 4.23 1popA1 LEU 134 HB2 -0.06 0.04 0.04 -0.04 1.64 1.61 1popA1 LEU 134 HB3 0.02 0.12 -0.14 -0.04 1.64 1.60 1popA1 LEU 134 HG -0.04 -0.04 -0.35 -0.04 1.64 1.17 1popA1 LEU 134 HD13 -0.41 0.00 -0.39 -0.04 0.93 0.10 1popA1 LEU 134 HD23 0.13 0.01 -0.19 -0.04 0.89 0.80 1popA1 GLN 135 H -0.04 0.69 0.18 -0.55 8.47 8.75 1popA1 GLN 135 HE21 0.01 -0.02 0.03 -0.04 6.97 6.95 1popA1 GLN 135 HE22 0.00 0.03 -0.04 -0.04 7.69 7.64 1popA1 GLN 135 HA -0.06 0.04 0.68 -0.75 4.36 4.28 1popA1 GLN 135 HB2 -0.01 -0.01 -0.44 -0.04 2.15 1.66 1popA1 GLN 135 HB3 -0.01 0.04 0.05 -0.04 2.02 2.07 1popA1 GLN 135 HG2 -0.02 -0.20 -0.12 -0.04 2.40 2.02 1popA1 GLN 135 HG3 -0.01 0.35 -0.02 -0.04 2.39 2.68 1popA1 ALA 136 H -0.13 0.14 0.17 -0.55 8.40 8.04 1popA1 ALA 136 HA -0.70 0.19 0.75 -0.75 4.34 3.82 1popA1 ALA 136 HB3 -0.44 0.04 -0.09 -0.04 1.41 0.88 1popA1 ALA 137 H -0.03 0.00 0.07 -0.55 8.40 7.89 1popA1 ALA 137 HA 0.03 0.16 0.36 -0.75 4.34 4.13 1popA1 ALA 137 HB3 0.01 0.01 0.08 -0.04 1.41 1.47 1popA1 GLY 138 H 0.07 -0.06 -0.41 -0.55 8.43 7.48 1popA1 GLY 138 HA2 0.09 0.07 0.37 -0.51 4.01 4.03 1popA1 GLY 138 HA3 0.14 -0.00 0.23 -0.51 4.01 3.86 1popA1 LYS 139 H 0.11 0.14 0.17 -0.55 8.42 8.29 1popA1 LYS 139 HA 0.13 0.17 0.23 -0.75 4.32 4.10 1popA1 LYS 139 HB2 0.09 -0.04 0.12 -0.04 1.87 2.01 1popA1 LYS 139 HB3 0.10 0.06 0.01 -0.04 1.79 1.91 1popA1 LYS 139 HG2 0.06 -0.02 0.08 -0.04 1.46 1.54 1popA1 LYS 139 HG3 0.05 0.03 0.04 -0.04 1.46 1.54 1popA1 LYS 139 HD2 0.07 0.00 0.04 -0.04 1.69 1.76 1popA1 LYS 139 HD3 0.05 0.05 0.00 -0.04 1.68 1.75 1popA1 LYS 139 HE2 0.02 0.03 0.00 -0.04 2.99 3.00 1popA1 LYS 139 HE3 0.03 -0.01 0.01 -0.04 2.99 2.98 1popA1 ASP 140 H 0.20 0.01 -0.26 -0.55 8.40 7.80 1popA1 ASP 140 HA 0.24 0.11 0.29 -0.75 4.63 4.51 1popA1 ASP 140 HB2 0.39 0.05 -0.03 -0.04 2.71 3.08 1popA1 ASP 140 HB3 0.35 0.10 -0.12 -0.04 2.70 2.98 1popA1 PHE 141 H 0.43 0.07 -0.28 -0.55 8.34 8.01 1popA1 PHE 141 HA -0.24 0.04 0.38 -0.75 4.62 4.03 1popA1 PHE 141 HB2 0.09 -0.07 0.06 -0.04 3.15 3.19 1popA1 PHE 141 HB3 0.14 0.17 0.06 -0.04 3.06 3.39 1popA1 PHE 141 HD2 -0.06 0.03 -0.14 -0.04 7.28 7.06 1popA1 PHE 141 HE2 -0.67 -0.02 -0.13 -0.04 7.38 6.51 1popA1 PHE 141 HZ -0.27 -0.03 -0.17 -0.04 7.32 6.81 1popA1 GLN 142 H 0.41 0.31 -0.22 -0.55 8.47 8.43 1popA1 GLN 142 HE21 0.02 -0.07 0.00 -0.04 6.97 6.88 1popA1 GLN 142 HE22 0.10 0.29 0.03 -0.04 7.69 8.07 1popA1 GLN 142 HA 0.66 0.02 0.26 -0.75 4.36 4.54 1popA1 GLN 142 HB2 0.20 0.04 0.10 -0.04 2.15 2.44 1popA1 GLN 142 HB3 0.13 -0.03 0.01 -0.04 2.02 2.09 1popA1 GLN 142 HG2 0.20 -0.07 0.00 -0.04 2.40 2.50 1popA1 GLN 142 HG3 0.31 0.16 0.01 -0.04 2.39 2.83 1popA1 LEU 143 H 0.25 0.41 -0.26 -0.55 8.37 8.23 1popA1 LEU 143 HA 0.15 0.14 0.56 -0.75 4.35 4.44 1popA1 LEU 143 HB2 0.14 0.06 0.06 -0.04 1.64 1.85 1popA1 LEU 143 HB3 0.07 -0.07 0.14 -0.04 1.64 1.75 1popA1 LEU 143 HG 0.11 -0.02 -0.04 -0.04 1.64 1.65 1popA1 LEU 143 HD13 0.07 -0.03 -0.04 -0.04 0.93 0.90 1popA1 LEU 143 HD23 0.06 -0.00 -0.01 -0.04 0.89 0.89 1popA1 TYR 144 H 0.25 0.41 -0.49 -0.55 8.29 7.91 1popA1 TYR 144 HA -0.10 -0.09 0.49 -0.75 4.56 4.11 1popA1 TYR 144 HB2 -0.25 0.05 0.16 -0.04 3.06 2.97 1popA1 TYR 144 HB3 -0.51 0.18 0.17 -0.04 2.98 2.79 1popA1 TYR 144 HD2 -0.80 0.02 -0.06 -0.04 7.15 6.27 1popA1 TYR 144 HE2 -0.26 0.11 -0.11 -0.04 6.85 6.55 1popA1 ARG 145 H -0.44 0.14 0.29 -0.55 8.46 7.90 1popA1 ARG 145 HA -0.51 0.13 0.88 -0.75 4.34 4.08 1popA1 ARG 145 HB2 -0.24 -0.03 0.08 -0.04 1.90 1.67 1popA1 ARG 145 HB3 -0.23 -0.02 0.12 -0.04 1.80 1.63 1popA1 ARG 145 HG2 -0.16 0.03 -0.02 -0.04 1.67 1.47 1popA1 ARG 145 HG3 -0.15 0.26 -0.06 -0.04 1.67 1.68 1popA1 ARG 145 HD2 -0.06 0.02 0.02 -0.04 3.22 3.16 1popA1 ARG 145 HD3 -0.09 -0.05 0.02 -0.04 3.22 3.06 1popA1 GLY 146 H -1.07 0.21 0.19 -0.55 8.43 7.21 1popA1 GLY 146 HA2 -0.53 0.00 0.23 -0.51 4.01 3.21 1popA1 GLY 146 HA3 -0.33 0.16 0.62 -0.51 4.01 3.95 1popA1 GLY 147 H -0.08 0.10 0.11 -0.55 8.43 8.01 1popA1 GLY 147 HA2 -0.00 0.02 0.33 -0.51 4.01 3.85 1popA1 GLY 147 HA3 0.02 0.17 0.62 -0.51 4.01 4.30 1popA1 ILE 148 H 0.07 0.14 0.14 -0.55 8.25 8.05 1popA1 ILE 148 HA 0.13 0.21 0.80 -0.75 4.18 4.57 1popA1 ILE 148 HB 0.08 -0.02 0.11 -0.04 1.89 2.02 1popA1 ILE 148 HG12 0.03 0.01 -0.15 -0.04 1.49 1.34 1popA1 ILE 148 HG13 0.01 -0.10 -0.18 -0.04 1.21 0.90 1popA1 ILE 148 HG23 0.13 0.01 -0.24 -0.04 0.93 0.78 1popA1 ILE 148 HD13 0.11 0.01 -0.09 -0.04 0.88 0.87 1popA1 PHE 149 H 0.22 0.76 0.40 -0.55 8.34 9.17 1popA1 PHE 149 HA 0.08 0.07 0.52 -0.75 4.62 4.54 1popA1 PHE 149 HB2 -0.37 0.08 0.09 -0.04 3.15 2.91 1popA1 PHE 149 HB3 -0.08 -0.06 0.21 -0.04 3.06 3.09 1popA1 PHE 149 HD2 0.10 0.02 -0.09 -0.04 7.28 7.27 1popA1 PHE 149 HE2 0.18 0.06 -0.21 -0.04 7.38 7.36 1popA1 PHE 149 HZ 0.20 -0.05 -0.27 -0.04 7.32 7.16 1popA1 VAL 150 H -0.36 0.29 0.28 -0.55 8.24 7.90 1popA1 VAL 150 HA -0.10 0.07 0.66 -0.75 4.13 4.00 1popA1 VAL 150 HB -0.12 0.08 0.13 -0.04 2.12 2.17 1popA1 VAL 150 HG13 -0.08 -0.00 -0.04 -0.04 0.97 0.82 1popA1 VAL 150 HG23 -0.01 0.00 -0.10 -0.04 0.95 0.80 1popA1 GLY 151 H -1.44 0.05 0.03 -0.55 8.43 6.52 1popA1 GLY 151 HA2 -0.46 0.05 0.11 -0.51 4.01 3.20 1popA1 GLY 151 HA3 -0.20 0.11 0.78 -0.51 4.01 4.19 1popA1 PRO 152 HA -0.03 0.12 0.44 -0.51 4.44 4.46 1popA1 PRO 152 HB2 0.03 0.00 -0.01 -0.04 2.28 2.26 1popA1 PRO 152 HB3 -0.01 0.08 0.09 -0.04 2.02 2.15 1popA1 PRO 152 HG2 0.06 -0.07 0.08 -0.04 2.03 2.06 1popA1 PRO 152 HG3 0.02 0.07 0.07 -0.04 2.03 2.15 1popA1 PRO 152 HD2 0.02 0.10 0.42 -0.04 3.68 4.18 1popA1 PRO 152 HD3 -0.03 0.13 0.06 -0.04 3.65 3.76 1popA1 CYS 153 H 0.03 0.41 0.25 -0.55 8.50 8.64 1popA1 CYS 153 HA 0.09 0.00 0.41 -0.75 4.58 4.33 1popA1 CYS 153 HB2 0.12 0.03 0.13 -0.04 2.97 3.21 1popA1 CYS 153 HB3 0.26 0.15 0.10 -0.04 2.97 3.44 1popA1 GLY 154 H 0.03 0.08 0.09 -0.55 8.43 8.09 1popA1 GLY 154 HA2 -0.03 0.25 0.82 -0.51 4.01 4.55 1popA1 GLY 154 HA3 -0.02 0.01 0.41 -0.51 4.01 3.90 1popA1 ASN 155 H -0.06 0.18 0.11 -0.55 8.53 8.22 1popA1 ASN 155 HD21 -0.13 0.01 -0.11 -0.04 7.03 6.76 1popA1 ASN 155 HD22 -0.01 0.03 -0.14 -0.04 7.74 7.57 1popA1 ASN 155 HA -0.01 0.24 0.62 -0.75 4.76 4.86 1popA1 ASN 155 HB2 -0.15 0.03 0.02 -0.04 2.88 2.74 1popA1 ASN 155 HB3 -0.04 0.07 0.14 -0.04 2.79 2.91 1popA1 LYS 156 H -0.01 -0.02 -0.12 -0.55 8.42 7.72 1popA1 LYS 156 HA 0.02 0.16 0.52 -0.75 4.32 4.26 1popA1 LYS 156 HB2 0.00 -0.09 0.17 -0.04 1.87 1.91 1popA1 LYS 156 HB3 0.01 0.12 0.09 -0.04 1.79 1.97 1popA1 LYS 156 HG2 0.00 0.10 0.01 -0.04 1.46 1.53 1popA1 LYS 156 HG3 -0.01 -0.17 0.05 -0.04 1.46 1.28 1popA1 LYS 156 HD2 0.00 0.07 0.03 -0.04 1.69 1.74 1popA1 LYS 156 HD3 -0.00 0.04 0.02 -0.04 1.68 1.70 1popA1 LYS 156 HE2 0.00 -0.09 0.04 -0.04 2.99 2.90 1popA1 LYS 156 HE3 0.01 0.06 0.01 -0.04 2.99 3.03 1popA1 VAL 157 H 0.05 0.42 0.21 -0.55 8.24 8.36 1popA1 VAL 157 HA 0.02 -0.07 -0.13 -0.75 4.13 3.19 1popA1 VAL 157 HB 0.06 -0.04 -0.10 -0.04 2.12 1.99 1popA1 VAL 157 HG13 0.07 0.04 -0.08 -0.04 0.97 0.96 1popA1 VAL 157 HG23 0.09 0.01 0.02 -0.04 0.95 1.04 1popA1 ASP 158 H 0.02 0.41 0.29 -0.55 8.40 8.57 1popA1 ASP 158 HA 0.04 0.16 0.69 -0.75 4.63 4.77 1popA1 ASP 158 HB2 0.03 0.02 0.17 -0.04 2.71 2.89 1popA1 ASP 158 HB3 0.02 0.13 -0.09 -0.04 2.70 2.71 1popA1 HIS 159 H 0.06 0.29 0.34 -0.55 8.41 8.56 1popA1 HIS 159 HA 0.00 0.08 0.83 -0.75 4.63 4.79 1popA1 HIS 159 HB2 -0.06 0.01 -0.25 -0.04 3.26 2.91 1popA1 HIS 159 HB3 -0.21 0.03 -0.01 -0.04 3.20 2.97 1popA1 HIS 159 HD2 -0.48 -0.01 -0.23 -0.04 6.97 6.21 1popA1 HIS 159 HE1 -0.32 -0.04 -0.01 -0.04 7.75 7.33 1popA1 ALA 160 H -0.24 0.08 0.10 -0.55 8.40 7.79 1popA1 ALA 160 HA -0.08 0.31 1.00 -0.75 4.34 4.82 1popA1 ALA 160 HB3 0.04 -0.02 -0.10 -0.04 1.41 1.29 1popA1 VAL 161 H -0.08 0.86 0.40 -0.55 8.24 8.88 1popA1 VAL 161 HA -0.19 0.10 0.76 -0.75 4.13 4.05 1popA1 VAL 161 HB -0.08 0.09 0.07 -0.04 2.12 2.16 1popA1 VAL 161 HG13 -0.38 -0.05 -0.26 -0.04 0.97 0.24 1popA1 VAL 161 HG23 -0.03 -0.01 -0.24 -0.04 0.95 0.63 1popA1 ALA 162 H -0.01 0.42 0.28 -0.55 8.40 8.55 1popA1 ALA 162 HA 0.06 0.23 1.24 -0.75 4.34 5.12 1popA1 ALA 162 HB3 0.05 0.02 -0.01 -0.04 1.41 1.43 1popA1 ALA 163 H 0.11 0.68 0.38 -0.55 8.40 9.01 1popA1 ALA 163 HA 0.17 0.16 0.84 -0.75 4.34 4.75 1popA1 ALA 163 HB3 0.16 0.00 0.14 -0.04 1.41 1.67 1popA1 VAL 164 H 0.22 0.62 0.35 -0.55 8.24 8.88 1popA1 VAL 164 HA 0.30 0.25 0.90 -0.75 4.13 4.83 1popA1 VAL 164 HB 0.29 -0.12 0.14 -0.04 2.12 2.39 1popA1 VAL 164 HG13 0.17 0.02 -0.21 -0.04 0.97 0.91 1popA1 VAL 164 HG23 0.29 -0.00 -0.14 -0.04 0.95 1.06 1popA1 GLY 165 H 0.22 0.26 0.16 -0.55 8.43 8.53 1popA1 GLY 165 HA2 -0.04 0.07 0.12 -0.51 4.01 3.65 1popA1 GLY 165 HA3 0.04 0.11 0.60 -0.51 4.01 4.25 1popA1 TYR 166 H -0.26 0.70 0.44 -0.55 8.29 8.62 1popA1 TYR 166 HA -0.08 -0.05 0.62 -0.75 4.56 4.31 1popA1 TYR 166 HB2 -0.13 0.16 0.30 -0.04 3.06 3.36 1popA1 TYR 166 HB3 -0.01 0.01 -0.03 -0.04 2.98 2.91 1popA1 TYR 166 HD2 -0.11 0.03 -0.26 -0.04 7.15 6.77 1popA1 TYR 166 HE2 -0.08 0.18 -0.21 -0.04 6.85 6.70 1popA1 GLY 167 H -0.44 0.67 0.36 -0.55 8.43 8.47 1popA1 GLY 167 HA2 -0.53 0.26 0.74 -0.51 4.01 3.98 1popA1 GLY 167 HA3 -0.84 -0.07 0.38 -0.51 4.01 2.97 1popA1 PRO 168 HA -0.17 0.15 0.30 -0.51 4.44 4.22 1popA1 PRO 168 HB2 -0.05 -0.02 0.04 -0.04 2.28 2.20 1popA1 PRO 168 HB3 -0.10 0.05 0.09 -0.04 2.02 2.02 1popA1 PRO 168 HG2 -0.19 0.03 0.06 -0.04 2.03 1.89 1popA1 PRO 168 HG3 -0.40 0.13 0.06 -0.04 2.03 1.78 1popA1 PRO 168 HD2 -0.13 0.03 0.18 -0.04 3.68 3.72 1popA1 PRO 168 HD3 -1.17 0.14 0.22 -0.04 3.65 2.80 1popA1 ASN 169 H -0.05 0.06 -0.15 -0.55 8.53 7.85 1popA1 ASN 169 HD21 0.16 -0.01 -0.05 -0.04 7.03 7.09 1popA1 ASN 169 HD22 0.11 0.02 -0.02 -0.04 7.74 7.81 1popA1 ASN 169 HA 0.02 0.27 0.87 -0.75 4.76 5.17 1popA1 ASN 169 HB2 0.10 -0.00 0.16 -0.04 2.88 3.10 1popA1 ASN 169 HB3 0.06 0.05 -0.06 -0.04 2.79 2.80 1popA1 TYR 170 H -0.24 0.33 -0.17 -0.55 8.29 7.67 1popA1 TYR 170 HA 0.10 0.25 0.72 -0.75 4.56 4.89 1popA1 TYR 170 HB2 0.12 -0.01 -0.15 -0.04 3.06 2.97 1popA1 TYR 170 HB3 0.10 0.03 -0.46 -0.04 2.98 2.62 1popA1 TYR 170 HD2 0.11 -0.01 -0.48 -0.04 7.15 6.73 1popA1 TYR 170 HE2 0.14 0.03 -0.19 -0.04 6.85 6.79 1popA1 ILE 171 H 0.31 0.60 0.25 -0.55 8.25 8.86 1popA1 ILE 171 HA 0.23 0.19 0.93 -0.75 4.18 4.77 1popA1 ILE 171 HB 0.22 -0.01 0.11 -0.04 1.89 2.17 1popA1 ILE 171 HG12 0.15 0.09 0.03 -0.04 1.49 1.73 1popA1 ILE 171 HG13 0.15 -0.07 -0.33 -0.04 1.21 0.92 1popA1 ILE 171 HG23 0.21 0.02 -0.08 -0.04 0.93 1.04 1popA1 ILE 171 HD13 0.25 -0.01 -0.06 -0.04 0.88 1.01 1popA1 LEU 172 H 0.28 0.69 0.15 -0.55 8.37 8.94 1popA1 LEU 172 HA 0.26 0.17 0.79 -0.75 4.35 4.82 1popA1 LEU 172 HB2 0.37 -0.01 -0.16 -0.04 1.64 1.80 1popA1 LEU 172 HB3 0.22 -0.06 -0.07 -0.04 1.64 1.68 1popA1 LEU 172 HG 0.21 0.00 -0.33 -0.04 1.64 1.49 1popA1 LEU 172 HD13 0.05 0.03 -0.11 -0.04 0.93 0.86 1popA1 LEU 172 HD23 0.04 0.02 -0.16 -0.04 0.89 0.75 1popA1 ILE 173 H 0.23 0.65 0.39 -0.55 8.25 8.97 1popA1 ILE 173 HA 0.18 0.22 0.88 -0.75 4.18 4.70 1popA1 ILE 173 HB 0.15 -0.01 0.10 -0.04 1.89 2.10 1popA1 ILE 173 HG12 0.18 0.05 -0.35 -0.04 1.49 1.33 1popA1 ILE 173 HG13 0.16 -0.02 -0.17 -0.04 1.21 1.14 1popA1 ILE 173 HG23 0.09 -0.01 -0.28 -0.04 0.93 0.69 1popA1 ILE 173 HD13 0.15 0.01 -0.25 -0.04 0.88 0.75 1popA1 LYS 174 H 0.12 0.66 0.36 -0.55 8.42 9.01 1popA1 LYS 174 HA -0.30 0.17 0.86 -0.75 4.32 4.30 1popA1 LYS 174 HB2 0.19 -0.02 0.06 -0.04 1.87 2.07 1popA1 LYS 174 HB3 0.03 -0.06 0.18 -0.04 1.79 1.90 1popA1 LYS 174 HG2 -0.12 0.01 -0.21 -0.04 1.46 1.09 1popA1 LYS 174 HG3 -0.41 0.05 0.00 -0.04 1.46 1.06 1popA1 LYS 174 HD2 0.16 0.01 -0.05 -0.04 1.69 1.76 1popA1 LYS 174 HD3 0.06 -0.06 -0.04 -0.04 1.68 1.59 1popA1 LYS 174 HE2 0.01 -0.12 -0.09 -0.04 2.99 2.75 1popA1 LYS 174 HE3 0.02 -0.02 -0.20 -0.04 2.99 2.75 1popA1 ASN 175 H -0.20 0.66 0.31 -0.55 8.53 8.76 1popA1 ASN 175 HD21 -3.06 -0.00 -0.11 -0.04 7.03 3.82 1popA1 ASN 175 HD22 -2.38 0.09 -0.16 -0.04 7.74 5.25 1popA1 ASN 175 HA -0.26 0.08 0.89 -0.75 4.76 4.72 1popA1 ASN 175 HB2 -0.19 -0.02 -0.16 -0.04 2.88 2.46 1popA1 ASN 175 HB3 -0.23 0.17 -0.01 -0.04 2.79 2.68 1popA1 SER 176 H -0.40 0.15 0.11 -0.55 8.46 7.77 1popA1 SER 176 HA -0.17 0.35 0.87 -0.75 4.49 4.78 1popA1 SER 176 HB2 -0.78 -0.11 0.13 -0.04 3.95 3.15 1popA1 SER 176 HB3 -0.24 0.05 -0.02 -0.04 3.93 3.67 1popA1 TRP 177 H -0.07 0.31 -0.28 -0.55 7.97 7.38 1popA1 TRP 177 HE1 -0.16 -0.01 -0.05 -0.04 10.20 9.94 1popA1 TRP 177 HA -0.17 0.06 0.90 -0.75 4.62 4.66 1popA1 TRP 177 HB2 -0.38 0.08 0.02 -0.04 3.23 2.90 1popA1 TRP 177 HB3 -0.20 0.04 0.15 -0.04 3.23 3.18 1popA1 TRP 177 HD1 -0.21 0.10 -0.27 -0.04 7.22 6.79 1popA1 TRP 177 HE3 -1.87 0.07 -0.05 -0.04 7.59 5.70 1popA1 TRP 177 HZ2 -0.69 -0.04 -0.06 -0.04 7.44 6.61 1popA1 TRP 177 HZ3 -0.32 0.09 -0.12 -0.04 7.13 6.73 1popA1 TRP 177 HH2 -0.21 0.03 -0.07 -0.04 7.19 6.90 1popA1 GLY 178 H 0.04 0.36 -0.11 -0.55 8.43 8.17 1popA1 GLY 178 HA2 0.06 0.07 0.03 -0.51 4.01 3.66 1popA1 GLY 178 HA3 0.09 0.02 0.25 -0.51 4.01 3.87 1popA1 THR 179 H 0.08 0.13 0.05 -0.55 8.28 7.99 1popA1 THR 179 HA 0.11 0.21 0.00 -0.75 4.39 3.97 1popA1 THR 179 HB 0.07 0.01 0.07 -0.04 4.32 4.43 1popA1 THR 179 HG23 0.07 0.05 0.01 -0.04 1.22 1.31 1popA1 GLY 180 H 0.13 0.07 -0.37 -0.55 8.43 7.71 1popA1 GLY 180 HA2 0.07 0.11 0.38 -0.51 4.01 4.06 1popA1 GLY 180 HA3 0.10 -0.02 0.29 -0.51 4.01 3.86 1popA1 TRP 181 H 0.27 0.25 -0.71 -0.55 7.97 7.23 1popA1 TRP 181 HE1 0.21 0.19 0.06 -0.04 10.20 10.62 1popA1 TRP 181 HA 0.06 0.17 0.74 -0.75 4.62 4.83 1popA1 TRP 181 HB2 0.18 0.03 -0.12 -0.04 3.23 3.28 1popA1 TRP 181 HB3 0.17 0.00 -0.09 -0.04 3.23 3.27 1popA1 TRP 181 HD1 0.18 0.04 0.09 -0.04 7.22 7.49 1popA1 TRP 181 HE3 0.01 -0.04 -0.41 -0.04 7.59 7.10 1popA1 TRP 181 HZ2 -1.14 0.10 -0.05 -0.04 7.44 6.30 1popA1 TRP 181 HZ3 -0.16 -0.03 -0.49 -0.04 7.13 6.40 1popA1 TRP 181 HH2 -0.86 -0.09 -0.17 -0.04 7.19 6.03 1popA1 GLY 182 H -0.76 0.37 0.17 -0.55 8.43 7.66 1popA1 GLY 182 HA2 -0.90 -0.03 -0.02 -0.51 4.01 2.55 1popA1 GLY 182 HA3 -0.81 0.07 0.19 -0.51 4.01 2.94 1popA1 GLU 183 H -0.05 0.64 0.16 -0.55 8.60 8.81 1popA1 GLU 183 HA -0.07 0.15 0.63 -0.75 4.29 4.24 1popA1 GLU 183 HB2 0.10 -0.03 0.14 -0.04 2.09 2.26 1popA1 GLU 183 HB3 0.00 0.00 0.09 -0.04 1.99 2.05 1popA1 GLU 183 HG2 -0.14 0.05 0.01 -0.04 2.34 2.22 1popA1 GLU 183 HG3 -0.02 0.03 0.02 -0.04 2.34 2.32 1popA1 ASN 184 H 0.00 0.50 0.10 -0.55 8.53 8.59 1popA1 ASN 184 HD21 0.05 -0.02 0.04 -0.04 7.03 7.06 1popA1 ASN 184 HD22 0.09 -0.03 0.08 -0.04 7.74 7.84 1popA1 ASN 184 HA 0.08 0.23 0.40 -0.75 4.76 4.72 1popA1 ASN 184 HB2 0.14 0.02 -0.39 -0.04 2.88 2.61 1popA1 ASN 184 HB3 0.19 -0.04 0.25 -0.04 2.79 3.15 1popA1 GLY 185 H 0.13 0.42 -0.36 -0.55 8.43 8.07 1popA1 GLY 185 HA2 0.30 0.14 0.23 -0.51 4.01 4.16 1popA1 GLY 185 HA3 0.00 0.05 0.65 -0.51 4.01 4.20 1popA1 TYR 186 H 0.22 0.34 -0.35 -0.55 8.29 7.95 1popA1 TYR 186 HA 0.18 0.26 0.98 -0.75 4.56 5.22 1popA1 TYR 186 HB2 0.06 0.15 0.07 -0.04 3.06 3.31 1popA1 TYR 186 HB3 0.08 -0.06 0.02 -0.04 2.98 2.98 1popA1 TYR 186 HD2 0.08 0.13 -0.18 -0.04 7.15 7.14 1popA1 TYR 186 HE2 0.08 -0.01 -0.08 -0.04 6.85 6.80 1popA1 ILE 187 H 0.25 0.58 0.33 -0.55 8.25 8.86 1popA1 ILE 187 HA 0.08 0.09 0.62 -0.75 4.18 4.21 1popA1 ILE 187 HB -0.18 0.07 -0.13 -0.04 1.89 1.61 1popA1 ILE 187 HG12 -0.23 -0.04 -0.36 -0.04 1.49 0.83 1popA1 ILE 187 HG13 -0.98 0.01 0.03 -0.04 1.21 0.23 1popA1 ILE 187 HG23 0.12 0.00 -0.10 -0.04 0.93 0.91 1popA1 ILE 187 HD13 -1.17 -0.00 -0.08 -0.04 0.88 -0.41 1popA1 ARG 188 H 0.07 0.28 0.11 -0.55 8.46 8.37 1popA1 ARG 188 HA 0.14 0.28 0.81 -0.75 4.34 4.82 1popA1 ARG 188 HB2 -0.05 0.07 0.11 -0.04 1.90 2.00 1popA1 ARG 188 HB3 -0.23 -0.02 -0.05 -0.04 1.80 1.46 1popA1 ARG 188 HG2 -0.21 0.03 -0.11 -0.04 1.67 1.33 1popA1 ARG 188 HG3 -0.06 -0.03 -0.25 -0.04 1.67 1.29 1popA1 ARG 188 HD2 -1.13 -0.02 -0.14 -0.04 3.22 1.89 1popA1 ARG 188 HD3 -0.40 0.03 -0.12 -0.04 3.22 2.69 1popA1 ILE 189 H 0.21 0.64 0.21 -0.55 8.25 8.75 1popA1 ILE 189 HA 0.22 0.16 1.03 -0.75 4.18 4.83 1popA1 ILE 189 HB 0.19 0.00 0.10 -0.04 1.89 2.14 1popA1 ILE 189 HG12 0.21 0.00 -0.07 -0.04 1.49 1.59 1popA1 ILE 189 HG13 0.11 -0.05 -0.23 -0.04 1.21 1.00 1popA1 ILE 189 HG23 0.20 0.06 -0.09 -0.04 0.93 1.06 1popA1 ILE 189 HD13 0.24 0.01 -0.12 -0.04 0.88 0.96 1popA1 LYS 190 H 0.16 0.62 0.27 -0.55 8.42 8.92 1popA1 LYS 190 HA 0.16 0.26 0.47 -0.75 4.32 4.45 1popA1 LYS 190 HB2 0.07 0.04 0.06 -0.04 1.87 2.00 1popA1 LYS 190 HB3 0.07 -0.11 0.15 -0.04 1.79 1.86 1popA1 LYS 190 HG2 0.04 -0.08 -0.03 -0.04 1.46 1.35 1popA1 LYS 190 HG3 0.07 0.18 -0.09 -0.04 1.46 1.58 1popA1 LYS 190 HD2 0.10 0.07 0.08 -0.04 1.69 1.90 1popA1 LYS 190 HD3 0.05 -0.07 -0.01 -0.04 1.68 1.62 1popA1 LYS 190 HE2 0.07 0.06 0.11 -0.04 2.99 3.18 1popA1 LYS 190 HE3 0.05 -0.07 0.03 -0.04 2.99 2.96 1popA1 ARG 191 H 0.11 0.48 0.08 -0.55 8.46 8.58 1popA1 ARG 191 HA 0.15 0.10 0.79 -0.75 4.34 4.63 1popA1 ARG 191 HB2 0.12 -0.14 0.09 -0.04 1.90 1.93 1popA1 ARG 191 HB3 0.14 0.06 -0.17 -0.04 1.80 1.78 1popA1 ARG 191 HG2 0.03 -0.12 -0.52 -0.04 1.67 1.02 1popA1 ARG 191 HG3 0.01 0.07 -0.32 -0.04 1.67 1.39 1popA1 ARG 191 HD2 -0.05 -0.10 -0.08 -0.04 3.22 2.95 1popA1 ARG 191 HD3 -0.01 0.05 -0.23 -0.04 3.22 2.99 1popA1 GLY 192 H 0.09 0.12 0.09 -0.55 8.43 8.19 1popA1 GLY 192 HA2 0.03 -0.00 0.32 -0.51 4.01 3.86 1popA1 GLY 192 HA3 0.02 0.21 0.40 -0.51 4.01 4.13 1popA1 THR 193 H 0.08 0.06 -0.18 -0.55 8.28 7.69 1popA1 THR 193 HA 0.03 0.30 0.78 -0.75 4.39 4.76 1popA1 THR 193 HB 0.03 0.04 0.12 -0.04 4.32 4.48 1popA1 THR 193 HG23 0.04 0.04 -0.22 -0.04 1.22 1.05 1popA1 GLY 194 H 0.06 0.04 -0.17 -0.55 8.43 7.81 1popA1 GLY 194 HA2 0.04 0.03 0.25 -0.51 4.01 3.82 1popA1 GLY 194 HA3 0.03 0.15 0.18 -0.51 4.01 3.85 1popA1 ASN 195 H 0.07 0.04 -0.91 -0.55 8.53 7.19 1popA1 ASN 195 HD21 0.07 0.06 -0.17 -0.04 7.03 6.95 1popA1 ASN 195 HD22 0.04 0.01 -0.22 -0.04 7.74 7.53 1popA1 ASN 195 HA 0.08 0.11 0.53 -0.75 4.76 4.72 1popA1 ASN 195 HB2 0.06 0.15 0.01 -0.04 2.88 3.07 1popA1 ASN 195 HB3 0.07 -0.08 -0.01 -0.04 2.79 2.73 1popA1 SER 196 H 0.05 0.25 0.19 -0.55 8.46 8.41 1popA1 SER 196 HA 0.14 0.05 0.10 -0.75 4.49 4.02 1popA1 SER 196 HB2 -0.30 -0.02 0.02 -0.04 3.95 3.61 1popA1 SER 196 HB3 -0.03 0.22 0.13 -0.04 3.93 4.22 1popA1 TYR 197 H 0.16 0.04 -0.28 -0.55 8.29 7.67 1popA1 TYR 197 HA 0.30 0.12 0.37 -0.75 4.56 4.60 1popA1 TYR 197 HB2 0.00 -0.01 -0.01 -0.04 3.06 3.00 1popA1 TYR 197 HB3 0.04 -0.02 -0.00 -0.04 2.98 2.96 1popA1 TYR 197 HD2 0.05 -0.01 0.01 -0.04 7.15 7.16 1popA1 TYR 197 HE2 -0.10 0.03 0.00 -0.04 6.85 6.74 1popA1 GLY 198 H 0.03 0.25 -0.44 -0.55 8.43 7.73 1popA1 GLY 198 HA2 -0.57 0.07 0.26 -0.51 4.01 3.26 1popA1 GLY 198 HA3 -0.97 0.09 0.59 -0.51 4.01 3.21 1popA1 VAL 199 H -0.13 0.24 0.08 -0.55 8.24 7.89 1popA1 VAL 199 HA 0.01 0.07 0.55 -0.75 4.13 4.00 1popA1 VAL 199 HB 0.02 0.05 0.05 -0.04 2.12 2.20 1popA1 VAL 199 HG13 0.05 -0.03 0.09 -0.04 0.97 1.04 1popA1 VAL 199 HG23 0.13 -0.01 -0.24 -0.04 0.95 0.79 1popA1 CYS 200 H 0.05 0.19 0.09 -0.55 8.50 8.28 1popA1 CYS 200 HA 0.06 0.24 0.28 -0.75 4.58 4.40 1popA1 CYS 200 HB2 0.12 0.19 0.01 -0.04 2.97 3.25 1popA1 CYS 200 HB3 0.06 -0.04 0.22 -0.04 2.97 3.17 1popA1 GLY 201 H 0.01 0.37 -0.64 -0.55 8.43 7.62 1popA1 GLY 201 HA2 0.12 0.07 0.19 -0.51 4.01 3.88 1popA1 GLY 201 HA3 0.07 0.01 0.37 -0.51 4.01 3.95 1popA1 LEU 202 H -0.08 0.13 -0.45 -0.55 8.37 7.43 1popA1 LEU 202 HA 0.04 0.36 0.23 -0.75 4.35 4.24 1popA1 LEU 202 HB2 -0.01 0.15 0.04 -0.04 1.64 1.78 1popA1 LEU 202 HB3 -0.30 -0.11 0.03 -0.04 1.64 1.22 1popA1 LEU 202 HG 0.22 -0.03 -0.01 -0.04 1.64 1.77 1popA1 LEU 202 HD13 0.11 0.04 -0.10 -0.04 0.93 0.93 1popA1 LEU 202 HD23 0.19 -0.01 -0.07 -0.04 0.89 0.97 1popA1 TYR 203 H -0.01 0.56 -0.33 -0.55 8.29 7.96 1popA1 TYR 203 HA -0.00 0.14 0.53 -0.75 4.56 4.47 1popA1 TYR 203 HB2 0.13 0.20 -0.09 -0.04 3.06 3.27 1popA1 TYR 203 HB3 0.00 -0.21 0.10 -0.04 2.98 2.83 1popA1 TYR 203 HD2 0.06 0.21 -0.40 -0.04 7.15 6.98 1popA1 TYR 203 HE2 0.06 0.02 -0.09 -0.04 6.85 6.79 1popA1 THR 204 H 0.08 0.39 -0.27 -0.55 8.28 7.93 1popA1 THR 204 HA -0.38 0.05 0.51 -0.75 4.39 3.82 1popA1 THR 204 HB 0.08 0.01 0.14 -0.04 4.32 4.51 1popA1 THR 204 HG23 0.13 -0.02 -0.02 -0.04 1.22 1.27 1popA1 SER 205 H 0.02 0.19 -0.06 -0.55 8.46 8.07 1popA1 SER 205 HA -0.13 0.17 0.73 -0.75 4.49 4.51 1popA1 SER 205 HB2 0.19 -0.08 0.07 -0.04 3.95 4.09 1popA1 SER 205 HB3 0.31 -0.02 -0.01 -0.04 3.93 4.17 1popA1 SER 206 H -0.28 0.29 0.13 -0.55 8.46 8.05 1popA1 SER 206 HA 0.10 0.39 1.03 -0.75 4.49 5.26 1popA1 SER 206 HB2 -0.04 -0.05 0.05 -0.04 3.95 3.87 1popA1 SER 206 HB3 0.06 0.08 0.04 -0.04 3.93 4.07 1popA1 PHE 207 H 0.26 0.60 0.35 -0.55 8.34 8.99 1popA1 PHE 207 HA 0.05 0.31 1.00 -0.75 4.62 5.23 1popA1 PHE 207 HB2 0.12 -0.08 -0.02 -0.04 3.15 3.12 1popA1 PHE 207 HB3 0.04 0.04 -0.00 -0.04 3.06 3.10 1popA1 PHE 207 HD2 0.06 0.05 -0.32 -0.04 7.28 7.03 1popA1 PHE 207 HE2 0.00 0.01 -0.13 -0.04 7.38 7.22 1popA1 PHE 207 HZ -0.26 0.02 -0.06 -0.04 7.32 6.99 1popA1 TYR 208 H -0.04 0.60 0.35 -0.55 8.29 8.66 1popA1 TYR 208 HA 0.07 0.12 0.75 -0.75 4.56 4.75 1popA1 TYR 208 HB2 -0.00 0.20 0.07 -0.04 3.06 3.29 1popA1 TYR 208 HB3 0.03 0.00 -0.06 -0.04 2.98 2.91 1popA1 TYR 208 HD2 0.00 0.05 -0.27 -0.04 7.15 6.90 1popA1 TYR 208 HE2 -0.01 -0.02 -0.26 -0.04 6.85 6.52 1popA1 PRO 209 HA -0.02 0.20 0.89 -0.51 4.44 5.01 1popA1 PRO 209 HB2 -0.03 0.05 -0.01 -0.04 2.28 2.25 1popA1 PRO 209 HB3 -0.01 -0.04 0.06 -0.04 2.02 1.99 1popA1 PRO 209 HG2 0.00 0.11 -0.03 -0.04 2.03 2.07 1popA1 PRO 209 HG3 -0.01 -0.05 -0.19 -0.04 2.03 1.74 1popA1 PRO 209 HD2 0.11 0.25 0.24 -0.04 3.68 4.23 1popA1 PRO 209 HD3 0.08 0.05 0.14 -0.04 3.65 3.88 1popA1 VAL 210 H -0.02 0.61 0.20 -0.55 8.24 8.49 1popA1 VAL 210 HA 0.06 0.23 0.74 -0.75 4.13 4.41 1popA1 VAL 210 HB -0.02 -0.08 -0.24 -0.04 2.12 1.74 1popA1 VAL 210 HG13 0.02 0.00 -0.26 -0.04 0.97 0.68 1popA1 VAL 210 HG23 -0.01 0.01 -0.32 -0.04 0.95 0.59 1popA1 LYS 211 H 0.01 0.38 0.06 -0.55 8.42 8.32 1popA1 LYS 211 HA -0.02 -0.02 0.71 -0.75 4.32 4.23 1popA1 LYS 211 HB2 -0.03 -0.01 -0.15 -0.04 1.87 1.63 1popA1 LYS 211 HB3 -0.02 0.10 0.04 -0.04 1.79 1.88 1popA1 LYS 211 HG2 -0.03 0.04 -0.07 -0.04 1.46 1.36 1popA1 LYS 211 HG3 -0.01 0.00 -0.16 -0.04 1.46 1.24 1popA1 LYS 211 HD2 -0.03 -0.16 0.19 -0.04 1.69 1.64 1popA1 LYS 211 HD3 -0.05 0.05 0.17 -0.04 1.68 1.81 1popA1 LYS 211 HE2 -0.03 0.03 0.06 -0.04 2.99 3.01 1popA1 LYS 211 HE3 -0.02 -0.03 -0.01 -0.04 2.99 2.89 1popA1 ASN 212 H -0.01 0.14 0.02 -0.55 8.53 8.13 1popA1 ASN 212 HD21 -0.01 0.03 -0.02 -0.04 7.03 6.99 1popA1 ASN 212 HD22 -0.01 0.02 0.02 -0.04 7.74 7.73 1popA1 ASN 212 HA 0.00 0.19 0.39 -0.75 4.76 4.59 1popA1 ASN 212 HB2 -0.00 0.03 0.08 -0.04 2.88 2.94 1popA1 ASN 212 HB3 0.00 0.04 0.06 -0.04 2.79 2.85