============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 29 rings ring int. center anis. iso. HIS 19 0.900 -16.875 1.322 9.335 -99.200 -91.000 TRP 20 1.040 -8.812 1.407 6.721 -99.200 -91.000 TRP6 20 1.020 -7.289 0.751 8.405 -99.200 -91.000 PHE 40 1.000 -9.269 5.129 25.691 -99.200 -91.000 PHE 48 1.000 6.420 -0.205 21.105 -99.200 -91.000 PHE 53 1.000 4.161 -6.550 28.792 -99.200 -91.000 TRP 54 1.040 14.084 -6.478 24.559 -99.200 -91.000 TRP6 54 1.020 14.354 -8.310 23.119 -99.200 -91.000 PHE 60 1.000 12.151 -10.713 35.852 -99.200 -91.000 TYR 67 0.840 7.586 -12.074 29.480 -99.200 -91.000 PHE 73 1.000 6.815 -8.751 33.042 -99.200 -91.000 TRP 74 1.040 2.681 -10.264 35.503 -99.200 -91.000 TRP6 74 1.020 1.987 -8.955 33.654 -99.200 -91.000 TRP 81 1.040 11.038 -2.338 34.724 -99.200 -91.000 TRP6 81 1.020 11.375 -4.620 34.146 -99.200 -91.000 PHE 84 1.000 13.140 2.956 31.247 -99.200 -91.000 HIS 98 0.900 -14.184 9.067 23.966 -99.200 -91.000 PHE 106 1.000 -14.640 3.746 34.301 -99.200 -91.000 PHE 107 1.000 -6.561 4.578 30.831 -99.200 -91.000 PHE 127 1.000 -2.048 8.477 27.100 -99.200 -91.000 HIS 128 0.900 -0.736 15.773 28.812 -99.200 -91.000 PHE 139 1.000 -3.925 -3.905 37.316 -99.200 -91.000 TRP 152 1.040 -13.595 -5.730 36.199 -99.200 -91.000 TRP6 152 1.020 -14.352 -4.492 38.082 -99.200 -91.000 PHE 161 1.000 -11.866 -2.293 26.369 -99.200 -91.000 TYR 162 0.840 -11.854 4.199 21.667 -99.200 -91.000 TYR 190 0.840 0.282 -10.156 22.708 -99.200 -91.000 PHE 199 1.000 -13.187 -10.911 15.907 -99.200 -91.000 TYR 209 0.840 1.712 7.706 13.710 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1rmyA1 SER 4 HA 0.00 -0.01 0.16 -0.75 4.49 3.89 1rmyA1 SER 4 HB2 0.01 -0.05 0.06 -0.04 3.95 3.92 1rmyA1 SER 4 HB3 0.00 -0.03 0.13 -0.04 3.93 3.99 1rmyA1 PRO 5 HA 0.00 -0.01 0.23 -0.51 4.44 4.15 1rmyA1 PRO 5 HB2 0.00 -0.02 -0.37 -0.04 2.28 1.85 1rmyA1 PRO 5 HB3 0.00 -0.02 -0.01 -0.04 2.02 1.95 1rmyA1 PRO 5 HG2 0.00 0.06 0.03 -0.04 2.03 2.09 1rmyA1 PRO 5 HG3 0.00 0.03 0.04 -0.04 2.03 2.06 1rmyA1 PRO 5 HD2 0.00 0.06 0.09 -0.04 3.68 3.79 1rmyA1 PRO 5 HD3 0.00 0.21 0.16 -0.04 3.65 3.98 1rmyA1 LEU 6 H 0.00 0.08 0.13 -0.55 8.37 8.03 1rmyA1 LEU 6 HA 0.00 0.11 0.46 -0.75 4.35 4.17 1rmyA1 LEU 6 HB2 0.00 0.02 0.16 -0.04 1.64 1.77 1rmyA1 LEU 6 HB3 0.00 -0.08 0.13 -0.04 1.64 1.65 1rmyA1 LEU 6 HG 0.00 0.01 -0.14 -0.04 1.64 1.47 1rmyA1 LEU 6 HD13 0.00 0.01 0.06 -0.04 0.93 0.96 1rmyA1 LEU 6 HD23 0.00 -0.01 0.00 -0.04 0.89 0.85 1rmyA1 ASN 7 H 0.00 0.06 -0.19 -0.55 8.53 7.86 1rmyA1 ASN 7 HA 0.00 0.20 0.81 -0.75 4.76 5.02 1rmyA1 ASN 7 HB2 0.00 -0.03 0.14 -0.04 2.88 2.95 1rmyA1 ASN 7 HB3 0.00 -0.02 0.06 -0.04 2.79 2.79 1rmyA1 ASN 7 HD21 0.00 0.02 -0.06 -0.04 7.03 6.95 1rmyA1 ASN 7 HD22 0.00 -0.02 -0.02 -0.04 7.74 7.66 1rmyA1 PRO 8 HA 0.00 0.04 0.33 -0.51 4.44 4.31 1rmyA1 PRO 8 HB2 0.00 0.06 0.01 -0.04 2.28 2.31 1rmyA1 PRO 8 HB3 0.00 0.04 0.05 -0.04 2.02 2.07 1rmyA1 PRO 8 HG2 0.00 0.01 0.05 -0.04 2.03 2.05 1rmyA1 PRO 8 HG3 0.00 0.05 0.02 -0.04 2.03 2.07 1rmyA1 PRO 8 HD2 0.00 0.00 0.16 -0.04 3.68 3.80 1rmyA1 PRO 8 HD3 0.00 0.44 -0.19 -0.04 3.65 3.85 1rmyA1 GLY 9 H 0.00 0.02 -0.20 -0.55 8.43 7.70 1rmyA1 GLY 9 HA2 0.00 -0.04 0.28 -0.51 4.01 3.74 1rmyA1 GLY 9 HA3 0.00 0.10 0.41 -0.51 4.01 4.01 1rmyA1 THR 10 H 0.00 0.25 0.22 -0.55 8.28 8.21 1rmyA1 THR 10 HA 0.00 0.15 0.45 -0.75 4.39 4.25 1rmyA1 THR 10 HB 0.00 0.17 -0.17 -0.04 4.32 4.29 1rmyA1 THR 10 HG23 0.00 -0.02 -0.18 -0.04 1.22 0.99 1rmyA1 ASN 11 H 0.00 0.27 0.25 -0.55 8.53 8.51 1rmyA1 ASN 11 HA 0.00 0.20 0.66 -0.75 4.76 4.87 1rmyA1 ASN 11 HB2 0.00 -0.04 0.18 -0.04 2.88 2.99 1rmyA1 ASN 11 HB3 0.00 0.19 -0.11 -0.04 2.79 2.84 1rmyA1 ASN 11 HD21 0.01 0.06 -0.01 -0.04 7.03 7.04 1rmyA1 ASN 11 HD22 0.00 0.12 -0.12 -0.04 7.74 7.70 1rmyA1 VAL 12 H 0.00 0.23 0.16 -0.55 8.24 8.08 1rmyA1 VAL 12 HA 0.00 0.11 0.37 -0.75 4.13 3.87 1rmyA1 VAL 12 HB 0.00 0.02 0.10 -0.04 2.12 2.20 1rmyA1 VAL 12 HG13 0.00 0.01 -0.07 -0.04 0.97 0.88 1rmyA1 VAL 12 HG23 0.00 0.03 0.04 -0.04 0.95 0.98 1rmyA1 ALA 13 H 0.01 0.04 -0.17 -0.55 8.40 7.73 1rmyA1 ALA 13 HA 0.01 0.15 0.56 -0.75 4.34 4.31 1rmyA1 ALA 13 HB3 0.01 0.02 0.07 -0.04 1.41 1.46 1rmyA1 ARG 14 H 0.01 0.02 -0.17 -0.55 8.46 7.77 1rmyA1 ARG 14 HA 0.01 0.08 0.23 -0.75 4.34 3.91 1rmyA1 ARG 14 HB2 0.01 -0.04 0.11 -0.04 1.90 1.94 1rmyA1 ARG 14 HB3 0.01 0.00 0.19 -0.04 1.80 1.95 1rmyA1 ARG 14 HG2 0.01 0.02 0.02 -0.04 1.67 1.68 1rmyA1 ARG 14 HG3 0.01 0.05 -0.14 -0.04 1.67 1.55 1rmyA1 ARG 14 HD2 0.01 0.01 0.08 -0.04 3.22 3.28 1rmyA1 ARG 14 HD3 0.01 -0.03 0.01 -0.04 3.22 3.18 1rmyA1 LEU 15 H 0.01 0.31 -0.08 -0.55 8.37 8.07 1rmyA1 LEU 15 HA 0.01 0.07 0.40 -0.75 4.35 4.08 1rmyA1 LEU 15 HB2 0.01 -0.04 0.09 -0.04 1.64 1.65 1rmyA1 LEU 15 HB3 0.00 0.01 -0.01 -0.04 1.64 1.60 1rmyA1 LEU 15 HG 0.01 0.05 0.01 -0.04 1.64 1.66 1rmyA1 LEU 15 HD13 0.00 -0.03 -0.14 -0.04 0.93 0.72 1rmyA1 LEU 15 HD23 0.00 0.01 -0.02 -0.04 0.89 0.84 1rmyA1 ALA 16 H 0.01 0.39 -0.28 -0.55 8.40 7.97 1rmyA1 ALA 16 HA 0.01 0.08 0.60 -0.75 4.34 4.28 1rmyA1 ALA 16 HB3 0.01 -0.02 0.12 -0.04 1.41 1.47 1rmyA1 GLU 17 H 0.02 0.25 -0.46 -0.55 8.60 7.86 1rmyA1 GLU 17 HA 0.02 -0.06 0.19 -0.75 4.29 3.69 1rmyA1 GLU 17 HB2 0.02 0.02 0.07 -0.04 2.09 2.15 1rmyA1 GLU 17 HB3 0.03 0.04 0.06 -0.04 1.99 2.07 1rmyA1 GLU 17 HG2 0.03 0.04 -0.27 -0.04 2.34 2.09 1rmyA1 GLU 17 HG3 0.02 -0.04 -0.03 -0.04 2.34 2.25 1rmyA1 GLN 18 H 0.04 0.15 0.20 -0.55 8.47 8.31 1rmyA1 GLN 18 HA 0.09 0.13 0.94 -0.75 4.36 4.77 1rmyA1 GLN 18 HB2 0.07 -0.05 0.11 -0.04 2.15 2.23 1rmyA1 GLN 18 HB3 0.13 0.06 0.06 -0.04 2.02 2.23 1rmyA1 GLN 18 HG2 0.05 0.25 -0.17 -0.04 2.40 2.49 1rmyA1 GLN 18 HG3 0.07 -0.07 0.01 -0.04 2.39 2.36 1rmyA1 GLN 18 HE21 0.03 -0.09 -0.01 -0.04 6.97 6.85 1rmyA1 GLN 18 HE22 0.03 0.12 -0.18 -0.04 7.69 7.62 1rmyA1 ALA 19 H 0.11 0.11 0.12 -0.55 8.40 8.19 1rmyA1 ALA 19 HA 0.02 0.13 0.65 -0.75 4.34 4.39 1rmyA1 ALA 19 HB3 0.03 0.00 0.02 -0.04 1.41 1.42 1rmyA1 PRO 20 HA -0.01 0.10 0.53 -0.51 4.44 4.56 1rmyA1 PRO 20 HB2 -0.03 0.02 0.13 -0.04 2.28 2.35 1rmyA1 PRO 20 HB3 -0.01 0.03 0.08 -0.04 2.02 2.08 1rmyA1 PRO 20 HG2 -0.04 0.03 0.12 -0.04 2.03 2.10 1rmyA1 PRO 20 HG3 -0.02 0.03 0.09 -0.04 2.03 2.09 1rmyA1 PRO 20 HD2 -0.02 0.06 0.15 -0.04 3.68 3.82 1rmyA1 PRO 20 HD3 -0.00 0.19 0.21 -0.04 3.65 4.01 1rmyA1 ILE 21 H -0.08 0.42 0.19 -0.55 8.25 8.22 1rmyA1 ILE 21 HA -0.27 0.15 0.70 -0.75 4.18 4.01 1rmyA1 ILE 21 HB -0.96 -0.02 0.04 -0.04 1.89 0.91 1rmyA1 ILE 21 HG12 -0.11 0.05 -0.36 -0.04 1.49 1.03 1rmyA1 ILE 21 HG13 -0.27 -0.04 -0.08 -0.04 1.21 0.77 1rmyA1 ILE 21 HG23 -1.45 -0.02 -0.28 -0.04 0.93 -0.86 1rmyA1 ILE 21 HD13 -0.22 0.06 -0.18 -0.04 0.88 0.49 1rmyA1 HIS 22 H -0.11 0.25 0.02 -0.55 8.41 8.02 1rmyA1 HIS 22 HA -0.07 0.15 0.79 -0.75 4.63 4.75 1rmyA1 HIS 22 HB2 -0.07 0.05 0.03 -0.04 3.26 3.23 1rmyA1 HIS 22 HB3 -0.09 0.04 0.03 -0.04 3.20 3.13 1rmyA1 HIS 22 HD2 0.04 0.19 -0.17 -0.04 6.97 6.98 1rmyA1 HIS 22 HE1 0.01 0.01 -0.02 -0.04 7.75 7.70 1rmyA1 TRP 23 H 0.14 0.33 -0.01 -0.55 7.97 7.89 1rmyA1 TRP 23 HA 0.03 0.22 0.66 -0.75 4.62 4.78 1rmyA1 TRP 23 HB2 0.06 0.01 0.12 -0.04 3.23 3.38 1rmyA1 TRP 23 HB3 0.03 -0.05 0.03 -0.04 3.23 3.19 1rmyA1 TRP 23 HD1 0.04 0.06 0.08 -0.04 7.22 7.36 1rmyA1 TRP 23 HE1 0.02 0.04 0.05 -0.04 10.20 10.27 1rmyA1 TRP 23 HE3 0.01 0.17 -0.24 -0.04 7.59 7.49 1rmyA1 TRP 23 HZ2 0.01 0.03 -0.01 -0.04 7.44 7.43 1rmyA1 TRP 23 HZ3 0.01 0.05 -0.27 -0.04 7.13 6.88 1rmyA1 TRP 23 HH2 0.01 -0.03 -0.05 -0.04 7.19 7.09 1rmyA1 VAL 24 H 0.27 0.60 0.38 -0.55 8.24 8.94 1rmyA1 VAL 24 HA 0.13 0.17 0.69 -0.75 4.13 4.37 1rmyA1 VAL 24 HB 0.03 -0.04 0.08 -0.04 2.12 2.15 1rmyA1 VAL 24 HG13 -0.20 0.05 -0.23 -0.04 0.97 0.55 1rmyA1 VAL 24 HG23 0.03 -0.01 -0.30 -0.04 0.95 0.62 1rmyA1 SER 25 H 0.07 0.15 0.17 -0.55 8.46 8.30 1rmyA1 SER 25 HA 0.04 0.24 1.01 -0.75 4.49 5.03 1rmyA1 SER 25 HB2 0.02 -0.02 0.18 -0.04 3.95 4.08 1rmyA1 SER 25 HB3 0.03 0.13 0.07 -0.04 3.93 4.11 1rmyA1 VAL 26 H 0.01 0.23 0.16 -0.55 8.24 8.09 1rmyA1 VAL 26 HA 0.02 0.13 0.50 -0.75 4.13 4.03 1rmyA1 VAL 26 HB -0.01 -0.03 0.10 -0.04 2.12 2.14 1rmyA1 VAL 26 HG13 -0.03 0.03 -0.17 -0.04 0.97 0.77 1rmyA1 VAL 26 HG23 -0.02 0.02 0.06 -0.04 0.95 0.97 1rmyA1 ALA 27 H 0.01 0.08 -0.09 -0.55 8.40 7.85 1rmyA1 ALA 27 HA -0.00 0.15 0.40 -0.75 4.34 4.13 1rmyA1 ALA 27 HB3 0.01 0.02 0.03 -0.04 1.41 1.43 1rmyA1 GLN 28 H 0.03 -0.03 -0.34 -0.55 8.47 7.58 1rmyA1 GLN 28 HA 0.03 0.12 0.51 -0.75 4.36 4.27 1rmyA1 GLN 28 HB2 0.05 -0.07 0.17 -0.04 2.15 2.25 1rmyA1 GLN 28 HB3 0.05 0.11 0.01 -0.04 2.02 2.14 1rmyA1 GLN 28 HG2 0.05 0.10 0.03 -0.04 2.40 2.53 1rmyA1 GLN 28 HG3 0.04 -0.09 0.02 -0.04 2.39 2.31 1rmyA1 GLN 28 HE21 0.08 0.06 0.00 -0.04 6.97 7.07 1rmyA1 GLN 28 HE22 0.05 0.02 0.00 -0.04 7.69 7.72 1rmyA1 ILE 29 H 0.03 0.44 -0.08 -0.55 8.25 8.08 1rmyA1 ILE 29 HA 0.03 0.06 0.43 -0.75 4.18 3.95 1rmyA1 ILE 29 HB 0.05 0.06 0.14 -0.04 1.89 2.10 1rmyA1 ILE 29 HG12 0.06 0.01 -0.06 -0.04 1.49 1.46 1rmyA1 ILE 29 HG13 0.05 0.04 -0.02 -0.04 1.21 1.25 1rmyA1 ILE 29 HG23 0.13 0.01 -0.18 -0.04 0.93 0.85 1rmyA1 ILE 29 HD13 0.17 -0.03 -0.16 -0.04 0.88 0.83 1rmyA1 GLU 30 H -0.00 0.55 -0.12 -0.55 8.60 8.49 1rmyA1 GLU 30 HA -0.04 0.07 0.32 -0.75 4.29 3.89 1rmyA1 GLU 30 HB2 -0.05 -0.02 0.07 -0.04 2.09 2.05 1rmyA1 GLU 30 HB3 -0.01 0.05 0.12 -0.04 1.99 2.11 1rmyA1 GLU 30 HG2 -0.01 0.00 -0.20 -0.04 2.34 2.09 1rmyA1 GLU 30 HG3 -0.04 0.05 -0.02 -0.04 2.34 2.29 1rmyA1 ASN 31 H 0.01 0.38 -0.34 -0.55 8.53 8.03 1rmyA1 ASN 31 HA 0.01 -0.01 0.31 -0.75 4.76 4.32 1rmyA1 ASN 31 HB2 0.01 -0.01 0.13 -0.04 2.88 2.97 1rmyA1 ASN 31 HB3 0.02 0.10 0.17 -0.04 2.79 3.04 1rmyA1 ASN 31 HD21 0.01 -0.02 0.02 -0.04 7.03 7.00 1rmyA1 ASN 31 HD22 0.01 -0.01 0.05 -0.04 7.74 7.75 1rmyA1 SER 32 H 0.02 0.40 -0.30 -0.55 8.46 8.03 1rmyA1 SER 32 HA 0.02 -0.00 0.39 -0.75 4.49 4.15 1rmyA1 SER 32 HB2 0.02 -0.07 0.12 -0.04 3.95 3.99 1rmyA1 SER 32 HB3 0.03 -0.01 0.14 -0.04 3.93 4.05 1rmyA1 LEU 33 H 0.02 0.41 -0.55 -0.55 8.37 7.70 1rmyA1 LEU 33 HA 0.03 0.14 0.71 -0.75 4.35 4.48 1rmyA1 LEU 33 HB2 0.02 0.06 0.04 -0.04 1.64 1.71 1rmyA1 LEU 33 HB3 0.04 -0.00 0.11 -0.04 1.64 1.75 1rmyA1 LEU 33 HG 0.04 0.15 -0.10 -0.04 1.64 1.69 1rmyA1 LEU 33 HD13 0.11 -0.04 -0.11 -0.04 0.93 0.85 1rmyA1 LEU 33 HD23 0.05 0.00 -0.14 -0.04 0.89 0.77 1rmyA1 ALA 34 H 0.01 0.38 -0.25 -0.55 8.40 8.00 1rmyA1 ALA 34 HA 0.01 -0.02 0.30 -0.75 4.34 3.88 1rmyA1 ALA 34 HB3 0.01 -0.02 0.13 -0.04 1.41 1.49 1rmyA1 GLY 35 H 0.01 0.11 0.19 -0.55 8.43 8.20 1rmyA1 GLY 35 HA2 0.01 -0.05 0.32 -0.51 4.01 3.79 1rmyA1 GLY 35 HA3 0.01 0.03 0.42 -0.51 4.01 3.97 1rmyA1 ARG 36 H 0.02 0.56 -0.34 -0.55 8.46 8.15 1rmyA1 ARG 36 HA 0.02 0.04 0.60 -0.75 4.34 4.24 1rmyA1 ARG 36 HB2 0.03 0.06 0.12 -0.04 1.90 2.06 1rmyA1 ARG 36 HB3 0.03 0.01 0.02 -0.04 1.80 1.82 1rmyA1 ARG 36 HG2 0.02 -0.02 -0.18 -0.04 1.67 1.45 1rmyA1 ARG 36 HG3 0.02 -0.05 -0.02 -0.04 1.67 1.58 1rmyA1 ARG 36 HD2 0.02 0.00 0.00 -0.04 3.22 3.20 1rmyA1 ARG 36 HD3 0.01 -0.05 -0.01 -0.04 3.22 3.13 1rmyA1 PRO 37 HA 0.03 0.06 0.41 -0.51 4.44 4.43 1rmyA1 PRO 37 HB2 0.02 0.11 0.04 -0.04 2.28 2.42 1rmyA1 PRO 37 HB3 0.02 -0.07 0.13 -0.04 2.02 2.06 1rmyA1 PRO 37 HG2 0.02 0.07 0.00 -0.04 2.03 2.08 1rmyA1 PRO 37 HG3 0.02 -0.05 0.08 -0.04 2.03 2.04 1rmyA1 PRO 37 HD2 0.02 0.03 0.22 -0.04 3.68 3.91 1rmyA1 PRO 37 HD3 0.02 0.15 0.25 -0.04 3.65 4.03 1rmyA1 PRO 38 HA 0.06 0.01 0.26 -0.51 4.44 4.26 1rmyA1 PRO 38 HB2 0.04 -0.10 0.05 -0.04 2.28 2.24 1rmyA1 PRO 38 HB3 0.04 0.38 -0.07 -0.04 2.02 2.33 1rmyA1 PRO 38 HG2 0.03 -0.07 0.12 -0.04 2.03 2.07 1rmyA1 PRO 38 HG3 0.04 0.29 0.17 -0.04 2.03 2.49 1rmyA1 PRO 38 HD2 0.03 0.01 0.20 -0.04 3.68 3.88 1rmyA1 PRO 38 HD3 0.03 0.09 0.24 -0.04 3.65 3.97 1rmyA1 MET 39 H 0.07 0.18 0.24 -0.55 8.47 8.41 1rmyA1 MET 39 HA 0.05 0.14 0.73 -0.75 4.52 4.68 1rmyA1 MET 39 HB2 0.03 -0.02 0.17 -0.04 2.15 2.29 1rmyA1 MET 39 HB3 0.04 0.16 -0.11 -0.04 2.03 2.08 1rmyA1 MET 39 HG2 0.07 -0.01 -0.04 -0.04 2.63 2.61 1rmyA1 MET 39 HG3 0.03 -0.02 -0.41 -0.04 2.56 2.12 1rmyA1 MET 39 HE3 0.05 0.05 -0.07 -0.04 2.10 2.09 1rmyA1 ALA 40 H 0.06 0.27 0.23 -0.55 8.40 8.41 1rmyA1 ALA 40 HA 0.17 0.14 0.89 -0.75 4.34 4.79 1rmyA1 ALA 40 HB3 0.17 0.04 -0.02 -0.04 1.41 1.56 1rmyA1 VAL 41 H 0.09 0.79 0.41 -0.55 8.24 8.99 1rmyA1 VAL 41 HA -0.08 0.05 0.96 -0.75 4.13 4.31 1rmyA1 VAL 41 HB -0.37 -0.03 0.14 -0.04 2.12 1.83 1rmyA1 VAL 41 HG13 -0.23 0.00 -0.19 -0.04 0.97 0.51 1rmyA1 VAL 41 HG23 -0.41 0.02 -0.12 -0.04 0.95 0.39 1rmyA1 GLY 42 H -0.19 0.59 0.40 -0.55 8.43 8.68 1rmyA1 GLY 42 HA2 0.10 0.33 1.15 -0.51 4.01 5.08 1rmyA1 GLY 42 HA3 0.27 -0.05 0.19 -0.51 4.01 3.91 1rmyA1 PHE 43 H 0.12 0.58 0.41 -0.55 8.34 8.89 1rmyA1 PHE 43 HA -0.41 0.14 1.09 -0.75 4.62 4.68 1rmyA1 PHE 43 HB2 -0.20 -0.04 0.11 -0.04 3.15 2.98 1rmyA1 PHE 43 HB3 -0.04 0.13 0.04 -0.04 3.06 3.15 1rmyA1 PHE 43 HD2 -0.33 0.06 -0.09 -0.04 7.28 6.88 1rmyA1 PHE 43 HE2 -0.39 0.01 -0.13 -0.04 7.38 6.82 1rmyA1 PHE 43 HZ -0.14 0.02 -0.26 -0.04 7.32 6.90 1rmyA1 ASP 44 H -0.49 0.70 0.36 -0.55 8.40 8.42 1rmyA1 ASP 44 HA 0.21 0.28 0.76 -0.75 4.63 5.13 1rmyA1 ASP 44 HB2 0.08 0.03 0.22 -0.04 2.71 3.00 1rmyA1 ASP 44 HB3 -0.01 0.02 0.28 -0.04 2.70 2.95 1rmyA1 ILE 45 H 0.15 0.07 0.14 -0.55 8.25 8.07 1rmyA1 ILE 45 HA 0.17 0.26 0.99 -0.75 4.18 4.84 1rmyA1 ILE 45 HB 0.11 -0.08 0.15 -0.04 1.89 2.04 1rmyA1 ILE 45 HG12 0.06 0.11 -0.10 -0.04 1.49 1.52 1rmyA1 ILE 45 HG13 0.14 0.03 -0.18 -0.04 1.21 1.15 1rmyA1 ILE 45 HG23 0.09 0.01 -0.11 -0.04 0.93 0.87 1rmyA1 ILE 45 HD13 -0.07 0.00 -0.09 -0.04 0.88 0.68 1rmyA1 ASP 46 H 0.14 0.09 0.16 -0.55 8.40 8.24 1rmyA1 ASP 46 HA 0.13 0.14 0.44 -0.75 4.63 4.59 1rmyA1 ASP 46 HB2 0.07 0.01 0.19 -0.04 2.71 2.94 1rmyA1 ASP 46 HB3 -0.02 0.03 0.08 -0.04 2.70 2.75 1rmyA1 ASP 47 H 0.13 0.71 0.44 -0.55 8.40 9.13 1rmyA1 ASP 47 HA 0.19 0.03 0.29 -0.75 4.63 4.38 1rmyA1 ASP 47 HB2 0.14 0.15 -0.06 -0.04 2.71 2.89 1rmyA1 ASP 47 HB3 0.14 0.04 0.23 -0.04 2.70 3.07 1rmyA1 THR 48 H 0.13 0.16 -0.62 -0.55 8.28 7.41 1rmyA1 THR 48 HA 0.11 0.23 0.79 -0.75 4.39 4.76 1rmyA1 THR 48 HB 0.13 0.06 -0.35 -0.04 4.32 4.11 1rmyA1 THR 48 HG23 0.12 0.04 -0.23 -0.04 1.22 1.12 1rmyA1 VAL 49 H 0.13 0.37 0.19 -0.55 8.24 8.38 1rmyA1 VAL 49 HA 0.06 0.25 1.19 -0.75 4.13 4.88 1rmyA1 VAL 49 HB -0.33 0.01 0.09 -0.04 2.12 1.84 1rmyA1 VAL 49 HG13 -0.13 0.05 -0.11 -0.04 0.97 0.74 1rmyA1 VAL 49 HG23 0.08 -0.00 -0.05 -0.04 0.95 0.94 1rmyA1 LEU 50 H 0.16 0.36 0.24 -0.55 8.37 8.58 1rmyA1 LEU 50 HA 0.21 0.32 0.78 -0.75 4.35 4.90 1rmyA1 LEU 50 HB2 0.16 -0.15 -0.05 -0.04 1.64 1.56 1rmyA1 LEU 50 HB3 0.16 0.04 -0.30 -0.04 1.64 1.50 1rmyA1 LEU 50 HG 0.15 -0.04 -0.24 -0.04 1.64 1.46 1rmyA1 LEU 50 HD13 0.08 -0.00 -0.10 -0.04 0.93 0.87 1rmyA1 LEU 50 HD23 0.12 0.09 -0.20 -0.04 0.89 0.86 1rmyA1 PHE 51 H 0.30 0.93 0.10 -0.55 8.34 9.11 1rmyA1 PHE 51 HA 0.12 -0.02 0.83 -0.75 4.62 4.80 1rmyA1 PHE 51 HB2 0.10 0.10 0.16 -0.04 3.15 3.47 1rmyA1 PHE 51 HB3 0.10 0.04 0.35 -0.04 3.06 3.51 1rmyA1 PHE 51 HD2 0.09 0.03 0.11 -0.04 7.28 7.46 1rmyA1 PHE 51 HE2 0.05 0.02 -0.11 -0.04 7.38 7.30 1rmyA1 PHE 51 HZ 0.03 0.28 -0.24 -0.04 7.32 7.35 1rmyA1 SER 52 H 0.00 0.21 0.06 -0.55 8.46 8.19 1rmyA1 SER 52 HA 0.15 0.23 0.75 -0.75 4.49 4.86 1rmyA1 SER 52 HB2 0.43 0.00 0.10 -0.04 3.95 4.44 1rmyA1 SER 52 HB3 0.24 0.05 -0.05 -0.04 3.93 4.13 1rmyA1 SER 53 H -0.60 0.06 -0.12 -0.55 8.46 7.26 1rmyA1 SER 53 HA 0.09 -0.01 0.43 -0.75 4.49 4.23 1rmyA1 SER 53 HB2 -1.15 0.12 0.07 -0.04 3.95 2.95 1rmyA1 SER 53 HB3 -0.11 0.14 0.03 -0.04 3.93 3.95 1rmyA1 PRO 54 HA 0.12 0.08 0.43 -0.51 4.44 4.57 1rmyA1 PRO 54 HB2 0.14 0.01 -0.02 -0.04 2.28 2.37 1rmyA1 PRO 54 HB3 0.09 0.07 0.06 -0.04 2.02 2.21 1rmyA1 PRO 54 HG2 0.24 0.34 0.10 -0.04 2.03 2.67 1rmyA1 PRO 54 HG3 0.24 0.02 0.03 -0.04 2.03 2.28 1rmyA1 PRO 54 HD2 0.05 0.03 -0.32 -0.04 3.68 3.41 1rmyA1 PRO 54 HD3 -0.36 -0.03 -0.14 -0.04 3.65 3.09 1rmyA1 GLY 55 H 0.16 0.23 -0.13 -0.55 8.43 8.14 1rmyA1 GLY 55 HA2 -0.12 0.07 0.46 -0.51 4.01 3.92 1rmyA1 GLY 55 HA3 0.25 0.05 0.27 -0.51 4.01 4.07 1rmyA1 PHE 56 H 0.45 0.32 -0.14 -0.55 8.34 8.43 1rmyA1 PHE 56 HA 0.29 0.05 0.45 -0.75 4.62 4.66 1rmyA1 PHE 56 HB2 0.13 -0.03 0.08 -0.04 3.15 3.28 1rmyA1 PHE 56 HB3 0.17 0.04 -0.04 -0.04 3.06 3.20 1rmyA1 PHE 56 HD2 0.16 0.14 -0.10 -0.04 7.28 7.43 1rmyA1 PHE 56 HE2 0.22 -0.01 -0.04 -0.04 7.38 7.51 1rmyA1 PHE 56 HZ 0.43 -0.03 -0.03 -0.04 7.32 7.65 1rmyA1 TRP 57 H 0.32 0.85 0.00 -0.55 7.97 8.60 1rmyA1 TRP 57 HA -0.09 0.03 0.48 -0.75 4.62 4.28 1rmyA1 TRP 57 HB2 -0.02 -0.05 0.09 -0.04 3.23 3.20 1rmyA1 TRP 57 HB3 -0.06 0.12 0.19 -0.04 3.23 3.45 1rmyA1 TRP 57 HD1 -0.14 0.02 -0.09 -0.04 7.22 6.98 1rmyA1 TRP 57 HE1 -0.10 0.00 -0.05 -0.04 10.20 10.01 1rmyA1 TRP 57 HE3 -0.03 -0.03 0.03 -0.04 7.59 7.52 1rmyA1 TRP 57 HZ2 -0.06 0.01 -0.01 -0.04 7.44 7.34 1rmyA1 TRP 57 HZ3 -0.02 0.03 0.00 -0.04 7.13 7.10 1rmyA1 TRP 57 HH2 -0.03 0.02 -0.00 -0.04 7.19 7.13 1rmyA1 ARG 58 H -0.03 0.67 -0.02 -0.55 8.46 8.53 1rmyA1 ARG 58 HA -0.49 0.05 0.51 -0.75 4.34 3.65 1rmyA1 ARG 58 HB2 -0.43 0.04 0.12 -0.04 1.90 1.59 1rmyA1 ARG 58 HB3 -0.77 0.02 0.15 -0.04 1.80 1.16 1rmyA1 ARG 58 HG2 -0.68 -0.02 -0.16 -0.04 1.67 0.77 1rmyA1 ARG 58 HG3 -0.45 -0.01 0.06 -0.04 1.67 1.23 1rmyA1 ARG 58 HD2 -0.66 0.01 -0.01 -0.04 3.22 2.52 1rmyA1 ARG 58 HD3 -1.56 -0.02 -0.03 -0.04 3.22 1.57 1rmyA1 GLY 59 H 0.02 0.62 -0.20 -0.55 8.43 8.32 1rmyA1 GLY 59 HA2 0.43 -0.01 0.35 -0.51 4.01 4.26 1rmyA1 GLY 59 HA3 -0.03 0.03 0.30 -0.51 4.01 3.80 1rmyA1 LYS 60 H -0.78 0.64 -0.11 -0.55 8.42 7.61 1rmyA1 LYS 60 HA -1.13 -0.09 0.36 -0.75 4.32 2.70 1rmyA1 LYS 60 HB2 -1.17 -0.04 0.12 -0.04 1.87 0.74 1rmyA1 LYS 60 HB3 -0.63 0.07 0.14 -0.04 1.79 1.33 1rmyA1 LYS 60 HG2 -0.36 0.02 -0.21 -0.04 1.46 0.86 1rmyA1 LYS 60 HG3 -0.30 0.06 0.10 -0.04 1.46 1.29 1rmyA1 LYS 60 HD2 -0.07 -0.07 0.00 -0.04 1.69 1.51 1rmyA1 LYS 60 HD3 -0.15 0.01 -0.02 -0.04 1.68 1.47 1rmyA1 LYS 60 HE2 0.09 0.06 -0.02 -0.04 2.99 3.08 1rmyA1 LYS 60 HE3 0.06 -0.06 -0.06 -0.04 2.99 2.89 1rmyA1 LYS 61 H -0.73 0.56 -0.15 -0.55 8.42 7.54 1rmyA1 LYS 61 HA -0.48 0.02 0.39 -0.75 4.32 3.50 1rmyA1 LYS 61 HB2 -0.68 0.11 0.19 -0.04 1.87 1.45 1rmyA1 LYS 61 HB3 -0.44 -0.04 -0.04 -0.04 1.79 1.23 1rmyA1 LYS 61 HG2 -0.70 -0.03 0.06 -0.04 1.46 0.75 1rmyA1 LYS 61 HG3 -1.74 0.06 0.06 -0.04 1.46 -0.20 1rmyA1 LYS 61 HD2 -0.28 -0.02 -0.01 -0.04 1.69 1.34 1rmyA1 LYS 61 HD3 -0.22 -0.03 -0.01 -0.04 1.68 1.37 1rmyA1 LYS 61 HE2 -0.25 -0.05 -0.10 -0.04 2.99 2.55 1rmyA1 LYS 61 HE3 -0.84 0.12 -0.04 -0.04 2.99 2.19 1rmyA1 THR 62 H -0.45 0.47 -0.24 -0.55 8.28 7.51 1rmyA1 THR 62 HA -0.35 0.05 0.41 -0.75 4.39 3.75 1rmyA1 THR 62 HB -1.09 -0.02 0.10 -0.04 4.32 3.27 1rmyA1 THR 62 HG23 -0.51 -0.03 -0.02 -0.04 1.22 0.62 1rmyA1 PHE 63 H -0.27 0.51 -0.02 -0.55 8.34 8.02 1rmyA1 PHE 63 HA -0.03 0.18 0.67 -0.75 4.62 4.68 1rmyA1 PHE 63 HB2 -0.04 0.04 0.08 -0.04 3.15 3.19 1rmyA1 PHE 63 HB3 0.01 -0.09 0.05 -0.04 3.06 2.99 1rmyA1 PHE 63 HD2 0.04 0.05 0.01 -0.04 7.28 7.35 1rmyA1 PHE 63 HE2 0.13 -0.00 -0.05 -0.04 7.38 7.42 1rmyA1 PHE 63 HZ 0.02 0.02 -0.10 -0.04 7.32 7.22 1rmyA1 SER 64 H -0.11 0.46 -0.03 -0.55 8.46 8.24 1rmyA1 SER 64 HA 0.01 0.12 0.51 -0.75 4.49 4.38 1rmyA1 SER 64 HB2 0.06 -0.11 0.10 -0.04 3.95 3.95 1rmyA1 SER 64 HB3 0.10 0.09 -0.24 -0.04 3.93 3.85 1rmyA1 PRO 65 HA -0.20 0.11 0.35 -0.51 4.44 4.19 1rmyA1 PRO 65 HB2 -0.10 -0.03 0.02 -0.04 2.28 2.13 1rmyA1 PRO 65 HB3 -0.18 0.09 0.18 -0.04 2.02 2.07 1rmyA1 PRO 65 HG2 -0.06 -0.06 0.04 -0.04 2.03 1.91 1rmyA1 PRO 65 HG3 -0.11 0.12 0.07 -0.04 2.03 2.07 1rmyA1 PRO 65 HD2 -0.05 0.04 -0.02 -0.04 3.68 3.61 1rmyA1 PRO 65 HD3 -0.13 0.26 -0.19 -0.04 3.65 3.56 1rmyA1 GLU 66 H -0.03 0.01 -0.41 -0.55 8.60 7.62 1rmyA1 GLU 66 HA -0.01 0.25 0.87 -0.75 4.29 4.64 1rmyA1 GLU 66 HB2 -0.01 -0.03 0.03 -0.04 2.09 2.04 1rmyA1 GLU 66 HB3 0.00 -0.01 0.15 -0.04 1.99 2.09 1rmyA1 GLU 66 HG2 -0.01 -0.01 -0.01 -0.04 2.34 2.27 1rmyA1 GLU 66 HG3 -0.01 0.08 -0.08 -0.04 2.34 2.29 1rmyA1 SER 67 H 0.01 0.55 -0.05 -0.55 8.46 8.41 1rmyA1 SER 67 HA 0.04 0.20 0.68 -0.75 4.49 4.65 1rmyA1 SER 67 HB2 0.04 -0.05 0.19 -0.04 3.95 4.08 1rmyA1 SER 67 HB3 0.03 0.14 -0.26 -0.04 3.93 3.79 1rmyA1 GLU 68 H 0.06 0.20 0.14 -0.55 8.60 8.45 1rmyA1 GLU 68 HA 0.21 0.22 0.79 -0.75 4.29 4.76 1rmyA1 GLU 68 HB2 0.04 0.02 0.06 -0.04 2.09 2.18 1rmyA1 GLU 68 HB3 0.00 -0.02 0.17 -0.04 1.99 2.10 1rmyA1 GLU 68 HG2 0.08 0.00 -0.03 -0.04 2.34 2.35 1rmyA1 GLU 68 HG3 0.07 0.03 0.03 -0.04 2.34 2.43 1rmyA1 ASP 69 H 0.08 0.12 -0.22 -0.55 8.40 7.82 1rmyA1 ASP 69 HA 0.02 0.10 0.32 -0.75 4.63 4.31 1rmyA1 ASP 69 HB2 0.06 0.04 0.04 -0.04 2.71 2.81 1rmyA1 ASP 69 HB3 0.04 0.06 -0.01 -0.04 2.70 2.75 1rmyA1 TYR 70 H 0.25 0.18 -0.40 -0.55 8.29 7.77 1rmyA1 TYR 70 HA -0.09 0.07 0.27 -0.75 4.56 4.06 1rmyA1 TYR 70 HB2 -0.32 -0.01 -0.05 -0.04 3.06 2.64 1rmyA1 TYR 70 HB3 -0.12 0.04 -0.08 -0.04 2.98 2.79 1rmyA1 TYR 70 HD2 -1.18 -0.02 -0.14 -0.04 7.15 5.77 1rmyA1 TYR 70 HE2 -0.33 -0.02 0.01 -0.04 6.85 6.48 1rmyA1 LEU 71 H -0.60 0.42 -0.36 -0.55 8.37 7.29 1rmyA1 LEU 71 HA -0.35 0.03 0.47 -0.75 4.35 3.74 1rmyA1 LEU 71 HB2 -0.13 0.13 0.04 -0.04 1.64 1.64 1rmyA1 LEU 71 HB3 0.15 -0.04 0.12 -0.04 1.64 1.83 1rmyA1 LEU 71 HG -1.58 -0.04 0.01 -0.04 1.64 -0.01 1rmyA1 LEU 71 HD13 -0.15 0.01 0.03 -0.04 0.93 0.78 1rmyA1 LEU 71 HD23 -0.21 -0.02 -0.02 -0.04 0.89 0.60 1rmyA1 LYS 72 H 0.01 0.57 -0.41 -0.55 8.42 8.04 1rmyA1 LYS 72 HA 0.22 0.15 0.81 -0.75 4.32 4.74 1rmyA1 LYS 72 HB2 0.05 0.11 0.11 -0.04 1.87 2.10 1rmyA1 LYS 72 HB3 0.06 -0.03 0.18 -0.04 1.79 1.96 1rmyA1 LYS 72 HG2 0.08 0.01 0.03 -0.04 1.46 1.53 1rmyA1 LYS 72 HG3 0.07 -0.04 -0.17 -0.04 1.46 1.28 1rmyA1 LYS 72 HD2 0.04 0.00 0.02 -0.04 1.69 1.71 1rmyA1 LYS 72 HD3 0.04 -0.01 -0.02 -0.04 1.68 1.65 1rmyA1 LYS 72 HE2 0.03 -0.02 -0.05 -0.04 2.99 2.91 1rmyA1 LYS 72 HE3 0.03 0.02 0.02 -0.04 2.99 3.02 1rmyA1 ASN 73 H 0.09 0.44 -0.24 -0.55 8.53 8.27 1rmyA1 ASN 73 HA 0.03 0.23 0.77 -0.75 4.76 5.04 1rmyA1 ASN 73 HB2 -0.00 0.10 -0.02 -0.04 2.88 2.91 1rmyA1 ASN 73 HB3 -0.09 0.06 0.27 -0.04 2.79 3.00 1rmyA1 ASN 73 HD21 -0.06 0.04 0.01 -0.04 7.03 6.98 1rmyA1 ASN 73 HD22 0.01 0.07 -0.02 -0.04 7.74 7.77 1rmyA1 PRO 74 HA 0.17 0.08 0.38 -0.51 4.44 4.56 1rmyA1 PRO 74 HB2 -0.02 0.01 0.00 -0.04 2.28 2.23 1rmyA1 PRO 74 HB3 0.00 0.06 0.08 -0.04 2.02 2.11 1rmyA1 PRO 74 HG2 0.01 0.05 0.09 -0.04 2.03 2.14 1rmyA1 PRO 74 HG3 0.04 0.09 0.06 -0.04 2.03 2.18 1rmyA1 PRO 74 HD2 0.01 0.06 0.26 -0.04 3.68 3.96 1rmyA1 PRO 74 HD3 0.06 0.49 0.31 -0.04 3.65 4.47 1rmyA1 VAL 75 H -0.14 0.14 -0.29 -0.55 8.24 7.40 1rmyA1 VAL 75 HA -0.19 0.08 0.45 -0.75 4.13 3.71 1rmyA1 VAL 75 HB -0.42 0.00 0.03 -0.04 2.12 1.69 1rmyA1 VAL 75 HG13 -0.22 0.02 -0.09 -0.04 0.97 0.63 1rmyA1 VAL 75 HG23 -0.08 0.01 0.02 -0.04 0.95 0.86 1rmyA1 PHE 76 H -0.41 0.26 -0.15 -0.55 8.34 7.48 1rmyA1 PHE 76 HA -0.72 0.05 0.48 -0.75 4.62 3.67 1rmyA1 PHE 76 HB2 -0.48 -0.03 0.13 -0.04 3.15 2.73 1rmyA1 PHE 76 HB3 -0.57 0.31 0.24 -0.04 3.06 3.01 1rmyA1 PHE 76 HD2 -0.87 0.07 -0.01 -0.04 7.28 6.43 1rmyA1 PHE 76 HE2 -0.93 0.06 -0.08 -0.04 7.38 6.40 1rmyA1 PHE 76 HZ -1.32 -0.08 -0.15 -0.04 7.32 5.73 1rmyA1 TRP 77 H -0.17 0.40 -0.11 -0.55 7.97 7.54 1rmyA1 TRP 77 HA -0.75 -0.05 0.28 -0.75 4.62 3.34 1rmyA1 TRP 77 HB2 -0.17 0.09 0.03 -0.04 3.23 3.14 1rmyA1 TRP 77 HB3 -0.19 0.08 -0.13 -0.04 3.23 2.95 1rmyA1 TRP 77 HD1 0.00 0.01 -0.33 -0.04 7.22 6.86 1rmyA1 TRP 77 HE1 0.08 0.57 -0.06 -0.04 10.20 10.75 1rmyA1 TRP 77 HE3 -0.20 -0.02 -0.01 -0.04 7.59 7.32 1rmyA1 TRP 77 HZ2 0.16 0.11 0.11 -0.04 7.44 7.78 1rmyA1 TRP 77 HZ3 0.20 -0.06 -0.01 -0.04 7.13 7.22 1rmyA1 TRP 77 HH2 0.45 -0.02 0.03 -0.04 7.19 7.60 1rmyA1 GLU 78 H -0.14 0.55 -0.18 -0.55 8.60 8.28 1rmyA1 GLU 78 HA -0.13 0.01 0.44 -0.75 4.29 3.85 1rmyA1 GLU 78 HB2 -0.18 0.10 0.12 -0.04 2.09 2.09 1rmyA1 GLU 78 HB3 -0.14 -0.02 0.02 -0.04 1.99 1.81 1rmyA1 GLU 78 HG2 -0.08 0.19 0.10 -0.04 2.34 2.52 1rmyA1 GLU 78 HG3 -0.09 -0.01 0.02 -0.04 2.34 2.22 1rmyA1 LYS 79 H -0.50 0.42 -0.25 -0.55 8.42 7.53 1rmyA1 LYS 79 HA -0.60 0.05 0.42 -0.75 4.32 3.43 1rmyA1 LYS 79 HB2 -1.25 0.17 0.18 -0.04 1.87 0.94 1rmyA1 LYS 79 HB3 -2.78 -0.09 -0.04 -0.04 1.79 -1.16 1rmyA1 LYS 79 HG2 -0.35 0.22 0.09 -0.04 1.46 1.38 1rmyA1 LYS 79 HG3 -0.40 -0.02 0.01 -0.04 1.46 1.00 1rmyA1 LYS 79 HD2 -0.36 -0.05 -0.08 -0.04 1.69 1.16 1rmyA1 LYS 79 HD3 -0.14 0.01 -0.03 -0.04 1.68 1.48 1rmyA1 LYS 79 HE2 0.04 0.01 -0.03 -0.04 2.99 2.97 1rmyA1 LYS 79 HE3 -0.32 -0.06 -0.02 -0.04 2.99 2.55 1rmyA1 MET 80 H -0.86 0.66 -0.03 -0.55 8.47 7.69 1rmyA1 MET 80 HA -0.20 -0.06 0.37 -0.75 4.52 3.87 1rmyA1 MET 80 HB2 -1.63 0.09 0.01 -0.04 2.15 0.59 1rmyA1 MET 80 HB3 -0.63 0.09 0.06 -0.04 2.03 1.51 1rmyA1 MET 80 HG2 -0.81 -0.00 -0.08 -0.04 2.63 1.69 1rmyA1 MET 80 HG3 -0.10 -0.05 -0.10 -0.04 2.56 2.27 1rmyA1 MET 80 HE3 0.20 -0.02 -0.03 -0.04 2.10 2.21 1rmyA1 ASN 81 H -0.18 0.72 -0.18 -0.55 8.53 8.35 1rmyA1 ASN 81 HA 0.06 0.04 0.72 -0.75 4.76 4.83 1rmyA1 ASN 81 HB2 -0.03 0.21 0.09 -0.04 2.88 3.11 1rmyA1 ASN 81 HB3 0.04 -0.15 0.23 -0.04 2.79 2.86 1rmyA1 ASN 81 HD21 0.10 0.24 -0.06 -0.04 7.03 7.27 1rmyA1 ASN 81 HD22 -0.12 -0.05 -0.04 -0.04 7.74 7.49 1rmyA1 ASN 82 H -0.15 0.35 -0.37 -0.55 8.53 7.81 1rmyA1 ASN 82 HA -0.02 -0.01 0.91 -0.75 4.76 4.88 1rmyA1 ASN 82 HB2 -0.13 0.30 0.13 -0.04 2.88 3.14 1rmyA1 ASN 82 HB3 -0.06 -0.03 0.17 -0.04 2.79 2.83 1rmyA1 ASN 82 HD21 -0.09 0.11 -0.08 -0.04 7.03 6.93 1rmyA1 ASN 82 HD22 -0.12 0.42 0.09 -0.04 7.74 8.09 1rmyA1 GLY 83 H 0.03 0.01 -0.10 -0.55 8.43 7.82 1rmyA1 GLY 83 HA2 0.10 0.02 0.24 -0.51 4.01 3.86 1rmyA1 GLY 83 HA3 0.12 0.28 0.80 -0.51 4.01 4.71 1rmyA1 TRP 84 H 0.16 0.46 0.18 -0.55 7.97 8.22 1rmyA1 TRP 84 HA 0.23 0.15 0.58 -0.75 4.62 4.84 1rmyA1 TRP 84 HB2 -0.03 0.04 0.11 -0.04 3.23 3.30 1rmyA1 TRP 84 HB3 0.05 -0.09 0.10 -0.04 3.23 3.24 1rmyA1 TRP 84 HD1 0.10 -0.01 -0.21 -0.04 7.22 7.05 1rmyA1 TRP 84 HE1 0.00 0.03 -0.06 -0.04 10.20 10.14 1rmyA1 TRP 84 HE3 -0.00 -0.08 -0.02 -0.04 7.59 7.45 1rmyA1 TRP 84 HZ2 0.01 0.03 -0.05 -0.04 7.44 7.39 1rmyA1 TRP 84 HZ3 0.31 -0.01 -0.02 -0.04 7.13 7.37 1rmyA1 TRP 84 HH2 0.05 0.04 -0.11 -0.04 7.19 7.13 1rmyA1 ASP 85 H 0.21 0.07 -0.26 -0.55 8.40 7.87 1rmyA1 ASP 85 HA 0.21 0.06 0.72 -0.75 4.63 4.86 1rmyA1 ASP 85 HB2 0.10 -0.01 0.00 -0.04 2.71 2.76 1rmyA1 ASP 85 HB3 0.09 0.07 0.08 -0.04 2.70 2.89 1rmyA1 GLU 86 H 0.17 0.51 -0.40 -0.55 8.60 8.34 1rmyA1 GLU 86 HA -0.05 0.09 0.55 -0.75 4.29 4.12 1rmyA1 GLU 86 HB2 -0.13 0.05 0.04 -0.04 2.09 2.02 1rmyA1 GLU 86 HB3 -0.28 -0.00 0.06 -0.04 1.99 1.74 1rmyA1 GLU 86 HG2 0.06 0.04 0.12 -0.04 2.34 2.52 1rmyA1 GLU 86 HG3 -0.01 -0.01 0.06 -0.04 2.34 2.33 1rmyA1 PHE 87 H 0.31 0.33 -0.37 -0.55 8.34 8.06 1rmyA1 PHE 87 HA 0.03 0.20 0.75 -0.75 4.62 4.84 1rmyA1 PHE 87 HB2 0.00 0.05 0.08 -0.04 3.15 3.24 1rmyA1 PHE 87 HB3 0.01 -0.06 0.11 -0.04 3.06 3.08 1rmyA1 PHE 87 HD2 0.00 0.02 0.03 -0.04 7.28 7.29 1rmyA1 PHE 87 HE2 0.00 0.00 -0.04 -0.04 7.38 7.31 1rmyA1 PHE 87 HZ -0.02 -0.00 -0.04 -0.04 7.32 7.22 1rmyA1 SER 88 H 0.15 0.22 -0.28 -0.55 8.46 8.00 1rmyA1 SER 88 HA 0.20 0.12 0.73 -0.75 4.49 4.78 1rmyA1 SER 88 HB2 0.12 0.17 0.06 -0.04 3.95 4.26 1rmyA1 SER 88 HB3 0.16 -0.14 -0.28 -0.04 3.93 3.63 1rmyA1 ILE 89 H 0.28 0.42 0.28 -0.55 8.25 8.69 1rmyA1 ILE 89 HA 0.07 0.30 0.79 -0.75 4.18 4.60 1rmyA1 ILE 89 HB 0.22 -0.15 0.22 -0.04 1.89 2.13 1rmyA1 ILE 89 HG12 0.08 0.06 -0.05 -0.04 1.49 1.54 1rmyA1 ILE 89 HG13 0.20 0.08 -0.08 -0.04 1.21 1.37 1rmyA1 ILE 89 HG23 0.04 0.04 -0.03 -0.04 0.93 0.93 1rmyA1 ILE 89 HD13 0.12 -0.03 0.05 -0.04 0.88 0.98 1rmyA1 PRO 90 HA 0.16 0.16 0.58 -0.51 4.44 4.83 1rmyA1 PRO 90 HB2 -0.13 -0.01 -0.01 -0.04 2.28 2.09 1rmyA1 PRO 90 HB3 -0.56 0.06 0.03 -0.04 2.02 1.51 1rmyA1 PRO 90 HG2 -0.28 0.08 0.08 -0.04 2.03 1.87 1rmyA1 PRO 90 HG3 -0.27 0.02 0.04 -0.04 2.03 1.78 1rmyA1 PRO 90 HD2 -0.04 0.06 0.23 -0.04 3.68 3.89 1rmyA1 PRO 90 HD3 -0.03 0.43 0.33 -0.04 3.65 4.34 1rmyA1 LYS 91 H 0.29 0.55 0.25 -0.55 8.42 8.95 1rmyA1 LYS 91 HA 0.13 0.03 0.70 -0.75 4.32 4.43 1rmyA1 LYS 91 HB2 0.13 0.05 0.09 -0.04 1.87 2.10 1rmyA1 LYS 91 HB3 0.08 0.06 -0.02 -0.04 1.79 1.87 1rmyA1 LYS 91 HG2 0.16 0.00 -0.16 -0.04 1.46 1.42 1rmyA1 LYS 91 HG3 0.20 -0.06 -0.39 -0.04 1.46 1.17 1rmyA1 LYS 91 HD2 0.20 -0.16 -0.42 -0.04 1.69 1.26 1rmyA1 LYS 91 HD3 0.14 0.06 -0.80 -0.04 1.68 1.04 1rmyA1 LYS 91 HE2 0.07 0.00 -0.07 -0.04 2.99 2.96 1rmyA1 LYS 91 HE3 0.09 -0.12 -0.32 -0.04 2.99 2.60 1rmyA1 GLU 92 H 0.12 -0.02 0.18 -0.55 8.60 8.33 1rmyA1 GLU 92 HA 0.11 0.11 0.45 -0.75 4.29 4.20 1rmyA1 GLU 92 HB2 0.06 0.05 0.13 -0.04 2.09 2.28 1rmyA1 GLU 92 HB3 0.08 0.03 0.04 -0.04 1.99 2.09 1rmyA1 GLU 92 HG2 0.11 0.08 0.06 -0.04 2.34 2.54 1rmyA1 GLU 92 HG3 0.19 -0.07 0.13 -0.04 2.34 2.54 1rmyA1 VAL 93 H -0.04 0.44 -0.14 -0.55 8.24 7.96 1rmyA1 VAL 93 HA -0.05 0.03 0.45 -0.75 4.13 3.81 1rmyA1 VAL 93 HB -0.11 0.07 0.10 -0.04 2.12 2.15 1rmyA1 VAL 93 HG13 -0.00 0.04 0.03 -0.04 0.97 1.00 1rmyA1 VAL 93 HG23 -0.04 -0.02 -0.02 -0.04 0.95 0.83 1rmyA1 ALA 94 H 0.02 0.14 -0.33 -0.55 8.40 7.69 1rmyA1 ALA 94 HA -0.15 0.02 0.40 -0.75 4.34 3.86 1rmyA1 ALA 94 HB3 -0.25 0.08 0.16 -0.04 1.41 1.35 1rmyA1 ARG 95 H 0.16 0.41 -0.04 -0.55 8.46 8.44 1rmyA1 ARG 95 HA 0.25 0.08 0.47 -0.75 4.34 4.39 1rmyA1 ARG 95 HB2 0.12 0.06 0.17 -0.04 1.90 2.21 1rmyA1 ARG 95 HB3 0.15 0.01 0.03 -0.04 1.80 1.95 1rmyA1 ARG 95 HG2 0.27 0.07 0.01 -0.04 1.67 1.97 1rmyA1 ARG 95 HG3 0.29 0.07 -0.06 -0.04 1.67 1.93 1rmyA1 ARG 95 HD2 0.10 -0.09 -0.02 -0.04 3.22 3.17 1rmyA1 ARG 95 HD3 0.11 0.03 -0.00 -0.04 3.22 3.31 1rmyA1 GLN 96 H 0.02 0.52 -0.22 -0.55 8.47 8.24 1rmyA1 GLN 96 HA 0.02 0.05 0.33 -0.75 4.36 4.01 1rmyA1 GLN 96 HB2 -0.01 0.07 0.17 -0.04 2.15 2.34 1rmyA1 GLN 96 HB3 -0.00 -0.09 0.03 -0.04 2.02 1.91 1rmyA1 GLN 96 HG2 0.02 -0.03 0.01 -0.04 2.40 2.36 1rmyA1 GLN 96 HG3 0.03 0.05 0.05 -0.04 2.39 2.48 1rmyA1 GLN 96 HE21 0.01 -0.05 -0.07 -0.04 6.97 6.82 1rmyA1 GLN 96 HE22 0.04 0.01 -0.03 -0.04 7.69 7.66 1rmyA1 LEU 97 H -0.04 0.60 0.01 -0.55 8.37 8.39 1rmyA1 LEU 97 HA -0.03 -0.01 0.43 -0.75 4.35 3.99 1rmyA1 LEU 97 HB2 -0.04 0.05 0.13 -0.04 1.64 1.74 1rmyA1 LEU 97 HB3 0.05 -0.00 -0.07 -0.04 1.64 1.57 1rmyA1 LEU 97 HG -0.10 0.06 0.06 -0.04 1.64 1.62 1rmyA1 LEU 97 HD13 -0.53 -0.02 -0.12 -0.04 0.93 0.23 1rmyA1 LEU 97 HD23 -0.14 -0.02 -0.03 -0.04 0.89 0.66 1rmyA1 ILE 98 H -0.12 0.74 -0.08 -0.55 8.25 8.24 1rmyA1 ILE 98 HA 0.07 0.01 0.41 -0.75 4.18 3.91 1rmyA1 ILE 98 HB -0.19 0.12 0.14 -0.04 1.89 1.92 1rmyA1 ILE 98 HG12 -0.78 -0.03 -0.04 -0.04 1.49 0.59 1rmyA1 ILE 98 HG13 -0.81 -0.06 0.03 -0.04 1.21 0.33 1rmyA1 ILE 98 HG23 -0.04 0.00 -0.12 -0.04 0.93 0.74 1rmyA1 ILE 98 HD13 -1.07 -0.02 -0.10 -0.04 0.88 -0.36 1rmyA1 ASP 99 H 0.03 0.61 -0.12 -0.55 8.40 8.37 1rmyA1 ASP 99 HA 0.06 0.05 0.40 -0.75 4.63 4.38 1rmyA1 ASP 99 HB2 0.03 0.08 0.19 -0.04 2.71 2.97 1rmyA1 ASP 99 HB3 0.03 -0.08 0.01 -0.04 2.70 2.62 1rmyA1 MET 100 H -0.00 0.49 -0.26 -0.55 8.47 8.14 1rmyA1 MET 100 HA -0.03 -0.01 0.38 -0.75 4.52 4.11 1rmyA1 MET 100 HB2 -0.06 0.00 0.10 -0.04 2.15 2.16 1rmyA1 MET 100 HB3 -0.15 0.10 0.17 -0.04 2.03 2.11 1rmyA1 MET 100 HG2 -0.08 -0.01 0.02 -0.04 2.63 2.52 1rmyA1 MET 100 HG3 -0.09 -0.10 -0.03 -0.04 2.56 2.30 1rmyA1 MET 100 HE3 -0.29 -0.01 -0.07 -0.04 2.10 1.69 1rmyA1 HIS 101 H 0.06 0.56 -0.09 -0.55 8.41 8.40 1rmyA1 HIS 101 HA 0.06 0.03 0.41 -0.75 4.63 4.37 1rmyA1 HIS 101 HB2 0.11 0.07 0.12 -0.04 3.26 3.53 1rmyA1 HIS 101 HB3 0.09 0.02 -0.07 -0.04 3.20 3.19 1rmyA1 HIS 101 HD2 0.17 -0.01 -0.13 -0.04 6.97 6.95 1rmyA1 HIS 101 HE1 0.08 0.03 -0.10 -0.04 7.75 7.72 1rmyA1 VAL 102 H 0.11 0.69 -0.05 -0.55 8.24 8.44 1rmyA1 VAL 102 HA 0.06 0.08 0.44 -0.75 4.13 3.97 1rmyA1 VAL 102 HB 0.06 0.09 0.17 -0.04 2.12 2.40 1rmyA1 VAL 102 HG13 0.04 -0.02 -0.06 -0.04 0.97 0.90 1rmyA1 VAL 102 HG23 0.06 0.03 0.04 -0.04 0.95 1.03 1rmyA1 ARG 103 H 0.04 0.59 -0.15 -0.55 8.46 8.39 1rmyA1 ARG 103 HA 0.02 -0.03 0.41 -0.75 4.34 3.99 1rmyA1 ARG 103 HB2 0.01 0.07 0.16 -0.04 1.90 2.10 1rmyA1 ARG 103 HB3 0.00 0.15 0.11 -0.04 1.80 2.03 1rmyA1 ARG 103 HG2 0.01 -0.00 -0.10 -0.04 1.67 1.54 1rmyA1 ARG 103 HG3 0.01 -0.04 0.08 -0.04 1.67 1.68 1rmyA1 ARG 103 HD2 0.01 -0.02 0.01 -0.04 3.22 3.18 1rmyA1 ARG 103 HD3 0.00 -0.02 -0.01 -0.04 3.22 3.15 1rmyA1 ARG 104 H 0.03 0.35 -0.27 -0.55 8.46 8.02 1rmyA1 ARG 104 HA 0.03 0.02 0.57 -0.75 4.34 4.20 1rmyA1 ARG 104 HB2 0.09 0.08 0.16 -0.04 1.90 2.19 1rmyA1 ARG 104 HB3 0.06 -0.00 0.03 -0.04 1.80 1.85 1rmyA1 ARG 104 HG2 0.02 -0.03 0.03 -0.04 1.67 1.64 1rmyA1 ARG 104 HG3 -0.01 0.06 0.04 -0.04 1.67 1.72 1rmyA1 ARG 104 HD2 -0.01 -0.02 -0.05 -0.04 3.22 3.11 1rmyA1 ARG 104 HD3 -0.07 -0.08 -0.09 -0.04 3.22 2.94 1rmyA1 GLY 105 H 0.05 0.54 -0.43 -0.55 8.43 8.04 1rmyA1 GLY 105 HA2 0.04 0.00 0.33 -0.51 4.01 3.87 1rmyA1 GLY 105 HA3 0.04 0.02 0.67 -0.51 4.01 4.23 1rmyA1 ASP 106 H 0.09 0.45 -0.03 -0.55 8.40 8.37 1rmyA1 ASP 106 HA 0.07 0.01 0.62 -0.75 4.63 4.57 1rmyA1 ASP 106 HB2 0.17 -0.11 -0.04 -0.04 2.71 2.69 1rmyA1 ASP 106 HB3 0.08 0.13 0.07 -0.04 2.70 2.93 1rmyA1 ALA 107 H 0.06 0.36 0.22 -0.55 8.40 8.49 1rmyA1 ALA 107 HA -0.06 0.18 0.73 -0.75 4.34 4.44 1rmyA1 ALA 107 HB3 0.02 -0.02 0.04 -0.04 1.41 1.41 1rmyA1 ILE 108 H -0.20 0.84 0.30 -0.55 8.25 8.64 1rmyA1 ILE 108 HA -0.05 0.10 0.79 -0.75 4.18 4.26 1rmyA1 ILE 108 HB -0.12 0.01 0.08 -0.04 1.89 1.82 1rmyA1 ILE 108 HG12 -0.02 0.16 -0.10 -0.04 1.49 1.49 1rmyA1 ILE 108 HG13 -0.01 -0.07 -0.09 -0.04 1.21 0.99 1rmyA1 ILE 108 HG23 -0.42 -0.04 -0.18 -0.04 0.93 0.25 1rmyA1 ILE 108 HD13 0.10 -0.01 -0.24 -0.04 0.88 0.68 1rmyA1 PHE 109 H 0.04 0.55 0.38 -0.55 8.34 8.76 1rmyA1 PHE 109 HA -0.05 0.19 0.88 -0.75 4.62 4.87 1rmyA1 PHE 109 HB2 -0.02 0.05 0.01 -0.04 3.15 3.15 1rmyA1 PHE 109 HB3 -0.01 -0.08 -0.11 -0.04 3.06 2.82 1rmyA1 PHE 109 HD2 -0.02 0.04 -0.11 -0.04 7.28 7.15 1rmyA1 PHE 109 HE2 0.01 -0.01 -0.07 -0.04 7.38 7.27 1rmyA1 PHE 109 HZ 0.03 0.01 -0.06 -0.04 7.32 7.26 1rmyA1 PHE 110 H 0.24 0.32 0.12 -0.55 8.34 8.47 1rmyA1 PHE 110 HA 0.19 0.30 1.04 -0.75 4.62 5.40 1rmyA1 PHE 110 HB2 -0.01 -0.06 0.11 -0.04 3.15 3.15 1rmyA1 PHE 110 HB3 0.01 -0.08 -0.06 -0.04 3.06 2.88 1rmyA1 PHE 110 HD2 0.00 0.09 -0.12 -0.04 7.28 7.22 1rmyA1 PHE 110 HE2 -0.28 0.02 -0.12 -0.04 7.38 6.95 1rmyA1 PHE 110 HZ -0.34 0.05 -0.14 -0.04 7.32 6.85 1rmyA1 VAL 111 H 0.31 0.63 0.18 -0.55 8.24 8.81 1rmyA1 VAL 111 HA -0.05 0.28 1.04 -0.75 4.13 4.65 1rmyA1 VAL 111 HB 0.23 -0.07 -0.01 -0.04 2.12 2.23 1rmyA1 VAL 111 HG13 -0.06 -0.00 -0.13 -0.04 0.97 0.74 1rmyA1 VAL 111 HG23 0.05 0.03 -0.30 -0.04 0.95 0.69 1rmyA1 THR 112 H -0.18 0.89 0.41 -0.55 8.28 8.86 1rmyA1 THR 112 HA 0.06 0.03 1.07 -0.75 4.39 4.80 1rmyA1 THR 112 HB -0.08 -0.01 -0.08 -0.04 4.32 4.10 1rmyA1 THR 112 HG23 -0.65 0.10 -0.08 -0.04 1.22 0.56 1rmyA1 GLY 113 H 0.07 0.04 0.20 -0.55 8.43 8.20 1rmyA1 GLY 113 HA2 0.02 0.46 0.88 -0.51 4.01 4.86 1rmyA1 GLY 113 HA3 0.05 -0.06 0.38 -0.51 4.01 3.88 1rmyA1 ARG 114 H 0.02 -0.12 -0.14 -0.55 8.46 7.66 1rmyA1 ARG 114 HA -0.23 0.01 0.47 -0.75 4.34 3.84 1rmyA1 ARG 114 HB2 0.11 -0.01 -0.06 -0.04 1.90 1.90 1rmyA1 ARG 114 HB3 -0.04 0.15 -0.07 -0.04 1.80 1.80 1rmyA1 ARG 114 HG2 0.62 0.00 0.04 -0.04 1.67 2.29 1rmyA1 ARG 114 HG3 0.22 -0.15 0.05 -0.04 1.67 1.75 1rmyA1 ARG 114 HD2 0.30 0.02 -0.05 -0.04 3.22 3.45 1rmyA1 ARG 114 HD3 0.63 0.07 -0.06 -0.04 3.22 3.82 1rmyA1 SER 115 H -2.42 0.04 0.13 -0.55 8.46 5.66 1rmyA1 SER 115 HA -0.44 0.14 0.44 -0.75 4.49 3.87 1rmyA1 SER 115 HB2 -2.45 -0.11 0.07 -0.04 3.95 1.42 1rmyA1 SER 115 HB3 -0.62 0.11 0.01 -0.04 3.93 3.40 1rmyA1 PRO 116 HA -0.87 0.04 0.52 -0.51 4.44 3.62 1rmyA1 PRO 116 HB2 -0.31 0.09 -0.06 -0.04 2.28 1.97 1rmyA1 PRO 116 HB3 -0.33 0.02 0.06 -0.04 2.02 1.73 1rmyA1 PRO 116 HG2 -0.16 0.01 -0.01 -0.04 2.03 1.83 1rmyA1 PRO 116 HG3 -0.09 0.06 -0.02 -0.04 2.03 1.95 1rmyA1 PRO 116 HD2 -0.23 0.03 0.16 -0.04 3.68 3.60 1rmyA1 PRO 116 HD3 -0.12 0.19 0.09 -0.04 3.65 3.76 1rmyA1 THR 117 H -0.52 0.18 0.10 -0.55 8.28 7.49 1rmyA1 THR 117 HA -0.16 0.17 0.78 -0.75 4.39 4.42 1rmyA1 THR 117 HB -0.12 -0.12 0.10 -0.04 4.32 4.13 1rmyA1 THR 117 HG23 -0.07 0.05 -0.47 -0.04 1.22 0.69 1rmyA1 LYS 118 H -0.10 0.09 0.12 -0.55 8.42 7.97 1rmyA1 LYS 118 HA -0.09 0.09 0.41 -0.75 4.32 3.98 1rmyA1 LYS 118 HB2 -0.07 -0.04 0.13 -0.04 1.87 1.85 1rmyA1 LYS 118 HB3 -0.06 0.03 0.07 -0.04 1.79 1.79 1rmyA1 LYS 118 HG2 -0.06 0.04 0.03 -0.04 1.46 1.43 1rmyA1 LYS 118 HG3 -0.07 -0.04 0.11 -0.04 1.46 1.42 1rmyA1 LYS 118 HD2 -0.05 -0.01 0.03 -0.04 1.69 1.61 1rmyA1 LYS 118 HD3 -0.04 0.02 0.02 -0.04 1.68 1.63 1rmyA1 LYS 118 HE2 -0.03 0.01 0.00 -0.04 2.99 2.93 1rmyA1 LYS 118 HE3 -0.04 0.02 0.00 -0.04 2.99 2.93 1rmyA1 THR 119 H -0.09 0.10 -0.02 -0.55 8.28 7.72 1rmyA1 THR 119 HA -0.06 0.21 0.77 -0.75 4.39 4.55 1rmyA1 THR 119 HB -0.04 0.01 0.06 -0.04 4.32 4.31 1rmyA1 THR 119 HG23 -0.04 0.00 -0.14 -0.04 1.22 1.00 1rmyA1 GLU 120 H -0.03 0.33 0.19 -0.55 8.60 8.55 1rmyA1 GLU 120 HA -0.02 0.26 0.51 -0.75 4.29 4.28 1rmyA1 GLU 120 HB2 0.13 -0.17 0.18 -0.04 2.09 2.19 1rmyA1 GLU 120 HB3 -0.08 0.14 0.03 -0.04 1.99 2.03 1rmyA1 GLU 120 HG2 0.11 0.11 -0.04 -0.04 2.34 2.48 1rmyA1 GLU 120 HG3 0.01 0.04 0.05 -0.04 2.34 2.40 1rmyA1 THR 121 H 0.02 0.73 0.35 -0.55 8.28 8.83 1rmyA1 THR 121 HA 0.01 0.20 0.95 -0.75 4.39 4.80 1rmyA1 THR 121 HB 0.01 -0.01 0.15 -0.04 4.32 4.43 1rmyA1 THR 121 HG23 -0.00 0.03 -0.09 -0.04 1.22 1.12 1rmyA1 VAL 122 H 0.06 0.19 0.04 -0.55 8.24 7.98 1rmyA1 VAL 122 HA 0.02 0.09 0.49 -0.75 4.13 3.97 1rmyA1 VAL 122 HB 0.09 0.01 0.09 -0.04 2.12 2.27 1rmyA1 VAL 122 HG13 -0.02 0.01 -0.07 -0.04 0.97 0.84 1rmyA1 VAL 122 HG23 0.12 0.04 0.11 -0.04 0.95 1.18 1rmyA1 SER 123 H 0.03 0.13 -0.10 -0.55 8.46 7.98 1rmyA1 SER 123 HA -0.09 0.10 0.41 -0.75 4.49 4.16 1rmyA1 SER 123 HB2 0.02 0.04 0.05 -0.04 3.95 4.02 1rmyA1 SER 123 HB3 0.01 0.15 -0.01 -0.04 3.93 4.04 1rmyA1 LYS 124 H -0.00 0.07 -0.32 -0.55 8.42 7.61 1rmyA1 LYS 124 HA -0.01 0.10 0.45 -0.75 4.32 4.11 1rmyA1 LYS 124 HB2 -0.00 0.01 0.07 -0.04 1.87 1.91 1rmyA1 LYS 124 HB3 -0.01 0.09 0.08 -0.04 1.79 1.91 1rmyA1 LYS 124 HG2 -0.01 0.02 -0.22 -0.04 1.46 1.20 1rmyA1 LYS 124 HG3 -0.01 0.00 0.02 -0.04 1.46 1.43 1rmyA1 LYS 124 HD2 -0.00 0.01 -0.00 -0.04 1.69 1.66 1rmyA1 LYS 124 HD3 -0.00 -0.01 0.00 -0.04 1.68 1.63 1rmyA1 LYS 124 HE2 -0.00 0.01 -0.02 -0.04 2.99 2.94 1rmyA1 LYS 124 HE3 -0.01 0.00 -0.05 -0.04 2.99 2.90 1rmyA1 THR 125 H -0.02 0.42 -0.13 -0.55 8.28 8.00 1rmyA1 THR 125 HA -0.05 0.04 0.42 -0.75 4.39 4.05 1rmyA1 THR 125 HB -0.03 0.06 0.17 -0.04 4.32 4.47 1rmyA1 THR 125 HG23 -0.04 -0.01 -0.13 -0.04 1.22 1.01 1rmyA1 LEU 126 H -0.10 0.56 -0.20 -0.55 8.37 8.09 1rmyA1 LEU 126 HA 0.00 0.00 0.34 -0.75 4.35 3.94 1rmyA1 LEU 126 HB2 -0.36 0.10 0.11 -0.04 1.64 1.45 1rmyA1 LEU 126 HB3 -0.54 0.01 -0.07 -0.04 1.64 1.00 1rmyA1 LEU 126 HG -0.22 0.08 0.00 -0.04 1.64 1.46 1rmyA1 LEU 126 HD13 -1.13 -0.03 -0.10 -0.04 0.93 -0.37 1rmyA1 LEU 126 HD23 -0.11 -0.02 -0.09 -0.04 0.89 0.63 1rmyA1 ALA 127 H -0.04 0.54 -0.04 -0.55 8.40 8.32 1rmyA1 ALA 127 HA 0.06 0.01 0.45 -0.75 4.34 4.10 1rmyA1 ALA 127 HB3 0.02 0.03 0.06 -0.04 1.41 1.48 1rmyA1 ASP 128 H -0.05 0.61 -0.17 -0.55 8.40 8.24 1rmyA1 ASP 128 HA -0.02 0.04 0.40 -0.75 4.63 4.29 1rmyA1 ASP 128 HB2 -0.07 0.08 0.16 -0.04 2.71 2.84 1rmyA1 ASP 128 HB3 -0.05 -0.04 -0.03 -0.04 2.70 2.54 1rmyA1 ASN 129 H -0.19 0.67 0.02 -0.55 8.53 8.47 1rmyA1 ASN 129 HA -0.34 0.03 0.35 -0.75 4.76 4.05 1rmyA1 ASN 129 HB2 -0.65 0.00 0.09 -0.04 2.88 2.28 1rmyA1 ASN 129 HB3 -0.70 -0.06 0.02 -0.04 2.79 2.01 1rmyA1 ASN 129 HD21 -0.12 0.02 -0.01 -0.04 7.03 6.87 1rmyA1 ASN 129 HD22 -0.26 -0.09 -0.06 -0.04 7.74 7.29 1rmyA1 PHE 130 H -0.17 0.51 -0.22 -0.55 8.34 7.90 1rmyA1 PHE 130 HA -0.28 0.12 0.71 -0.75 4.62 4.42 1rmyA1 PHE 130 HB2 -0.08 0.18 0.05 -0.04 3.15 3.25 1rmyA1 PHE 130 HB3 -0.07 -0.04 0.06 -0.04 3.06 2.97 1rmyA1 PHE 130 HD2 -0.11 0.07 -0.01 -0.04 7.28 7.19 1rmyA1 PHE 130 HE2 -0.08 -0.06 -0.09 -0.04 7.38 7.12 1rmyA1 PHE 130 HZ -0.03 0.15 0.12 -0.04 7.32 7.51 1rmyA1 HIS 131 H -0.32 0.24 -0.56 -0.55 8.41 7.21 1rmyA1 HIS 131 HA 0.02 0.02 0.28 -0.75 4.63 4.20 1rmyA1 HIS 131 HB2 0.04 0.07 0.07 -0.04 3.26 3.41 1rmyA1 HIS 131 HB3 0.02 -0.09 0.09 -0.04 3.20 3.18 1rmyA1 HIS 131 HD2 -0.02 -0.00 0.03 -0.04 6.97 6.93 1rmyA1 HIS 131 HE1 -0.02 -0.10 0.01 -0.04 7.75 7.59 1rmyA1 ILE 132 H 0.07 0.37 -0.05 -0.55 8.25 8.09 1rmyA1 ILE 132 HA 0.08 0.20 0.56 -0.75 4.18 4.27 1rmyA1 ILE 132 HB 0.08 -0.13 0.05 -0.04 1.89 1.85 1rmyA1 ILE 132 HG12 0.11 0.11 -0.22 -0.04 1.49 1.45 1rmyA1 ILE 132 HG13 0.15 -0.02 -0.15 -0.04 1.21 1.16 1rmyA1 ILE 132 HG23 0.05 0.03 -0.20 -0.04 0.93 0.77 1rmyA1 ILE 132 HD13 0.22 -0.04 -0.18 -0.04 0.88 0.84 1rmyA1 PRO 133 HA 0.04 0.03 0.41 -0.51 4.44 4.41 1rmyA1 PRO 133 HB2 0.02 -0.08 0.06 -0.04 2.28 2.24 1rmyA1 PRO 133 HB3 0.03 0.00 0.12 -0.04 2.02 2.13 1rmyA1 PRO 133 HG2 0.04 0.08 0.09 -0.04 2.03 2.19 1rmyA1 PRO 133 HG3 0.04 0.07 0.09 -0.04 2.03 2.19 1rmyA1 PRO 133 HD2 0.05 0.06 0.20 -0.04 3.68 3.95 1rmyA1 PRO 133 HD3 0.07 0.48 0.40 -0.04 3.65 4.56 1rmyA1 ALA 134 H 0.02 0.13 0.17 -0.55 8.40 8.18 1rmyA1 ALA 134 HA 0.01 0.10 0.36 -0.75 4.34 4.06 1rmyA1 ALA 134 HB3 0.01 0.00 0.10 -0.04 1.41 1.48 1rmyA1 THR 135 H 0.01 -0.00 -0.29 -0.55 8.28 7.45 1rmyA1 THR 135 HA 0.00 0.11 0.43 -0.75 4.39 4.19 1rmyA1 THR 135 HB 0.01 -0.09 0.07 -0.04 4.32 4.27 1rmyA1 THR 135 HG23 0.01 0.01 -0.10 -0.04 1.22 1.10 1rmyA1 ASN 136 H 0.00 0.21 -0.31 -0.55 8.53 7.88 1rmyA1 ASN 136 HA -0.03 0.20 0.72 -0.75 4.76 4.89 1rmyA1 ASN 136 HB2 0.01 -0.02 -0.02 -0.04 2.88 2.81 1rmyA1 ASN 136 HB3 -0.01 0.05 0.10 -0.04 2.79 2.89 1rmyA1 ASN 136 HD21 0.03 -0.04 -0.04 -0.04 7.03 6.94 1rmyA1 ASN 136 HD22 0.02 0.52 -0.13 -0.04 7.74 8.11 1rmyA1 MET 137 H -0.02 0.21 -0.23 -0.55 8.47 7.88 1rmyA1 MET 137 HA -0.02 0.02 0.42 -0.75 4.52 4.19 1rmyA1 MET 137 HB2 0.03 0.10 -0.13 -0.04 2.15 2.11 1rmyA1 MET 137 HB3 0.00 0.00 -0.02 -0.04 2.03 1.98 1rmyA1 MET 137 HG2 0.04 -0.08 -0.11 -0.04 2.63 2.44 1rmyA1 MET 137 HG3 0.03 -0.04 -0.30 -0.04 2.56 2.22 1rmyA1 MET 137 HE3 0.07 -0.02 -0.02 -0.04 2.10 2.09 1rmyA1 ASN 138 H -0.03 0.21 0.22 -0.55 8.53 8.38 1rmyA1 ASN 138 HA -0.06 0.15 0.70 -0.75 4.76 4.79 1rmyA1 ASN 138 HB2 -0.52 0.02 0.16 -0.04 2.88 2.50 1rmyA1 ASN 138 HB3 -0.10 -0.02 0.06 -0.04 2.79 2.70 1rmyA1 ASN 138 HD21 -0.55 -0.04 -0.24 -0.04 7.03 6.16 1rmyA1 ASN 138 HD22 -0.71 0.43 -0.14 -0.04 7.74 7.27 1rmyA1 PRO 139 HA 0.05 -0.09 0.49 -0.51 4.44 4.37 1rmyA1 PRO 139 HB2 0.04 0.09 0.01 -0.04 2.28 2.38 1rmyA1 PRO 139 HB3 0.04 -0.05 0.11 -0.04 2.02 2.09 1rmyA1 PRO 139 HG2 0.03 0.05 0.07 -0.04 2.03 2.15 1rmyA1 PRO 139 HG3 0.03 0.02 0.05 -0.04 2.03 2.08 1rmyA1 PRO 139 HD2 0.04 0.13 0.17 -0.04 3.68 3.98 1rmyA1 PRO 139 HD3 0.01 0.22 0.19 -0.04 3.65 4.03 1rmyA1 VAL 140 H 0.05 -0.08 0.19 -0.55 8.24 7.85 1rmyA1 VAL 140 HA 0.06 0.14 0.51 -0.75 4.13 4.09 1rmyA1 VAL 140 HB 0.02 -0.09 0.08 -0.04 2.12 2.09 1rmyA1 VAL 140 HG13 -0.57 -0.01 -0.27 -0.04 0.97 0.08 1rmyA1 VAL 140 HG23 -0.07 -0.02 -0.02 -0.04 0.95 0.79 1rmyA1 ILE 141 H -0.12 0.71 0.42 -0.55 8.25 8.71 1rmyA1 ILE 141 HA -0.28 0.15 0.81 -0.75 4.18 4.10 1rmyA1 ILE 141 HB -0.31 -0.02 0.22 -0.04 1.89 1.75 1rmyA1 ILE 141 HG12 -0.62 0.02 -0.05 -0.04 1.49 0.80 1rmyA1 ILE 141 HG13 -0.14 0.15 -0.04 -0.04 1.21 1.15 1rmyA1 ILE 141 HG23 -1.28 -0.02 -0.23 -0.04 0.93 -0.64 1rmyA1 ILE 141 HD13 -0.30 -0.01 -0.08 -0.04 0.88 0.45 1rmyA1 PHE 142 H 0.12 0.24 0.11 -0.55 8.34 8.25 1rmyA1 PHE 142 HA -0.08 0.14 0.87 -0.75 4.62 4.80 1rmyA1 PHE 142 HB2 -0.09 -0.01 0.16 -0.04 3.15 3.17 1rmyA1 PHE 142 HB3 -0.11 0.13 -0.03 -0.04 3.06 3.01 1rmyA1 PHE 142 HD2 -0.13 0.24 -0.20 -0.04 7.28 7.15 1rmyA1 PHE 142 HE2 -0.05 -0.00 -0.13 -0.04 7.38 7.16 1rmyA1 PHE 142 HZ -0.03 -0.13 -0.05 -0.04 7.32 7.07 1rmyA1 ALA 143 H -0.01 0.65 0.33 -0.55 8.40 8.81 1rmyA1 ALA 143 HA 0.29 0.23 0.74 -0.75 4.34 4.85 1rmyA1 ALA 143 HB3 0.16 -0.07 -0.17 -0.04 1.41 1.29 1rmyA1 GLY 144 H 0.14 0.63 0.13 -0.55 8.43 8.79 1rmyA1 GLY 144 HA2 0.05 -0.06 0.21 -0.51 4.01 3.70 1rmyA1 GLY 144 HA3 0.04 0.12 0.58 -0.51 4.01 4.24 1rmyA1 ASP 145 H 0.02 0.16 0.08 -0.55 8.40 8.11 1rmyA1 ASP 145 HA 0.01 0.30 0.89 -0.75 4.63 5.07 1rmyA1 ASP 145 HB2 0.00 0.05 0.14 -0.04 2.71 2.85 1rmyA1 ASP 145 HB3 0.01 -0.05 -0.09 -0.04 2.70 2.53 1rmyA1 LYS 146 H 0.01 0.02 -0.18 -0.55 8.42 7.72 1rmyA1 LYS 146 HA -0.00 0.13 0.53 -0.75 4.32 4.23 1rmyA1 LYS 146 HB2 -0.01 -0.01 -0.04 -0.04 1.87 1.77 1rmyA1 LYS 146 HB3 -0.01 0.12 0.03 -0.04 1.79 1.88 1rmyA1 LYS 146 HG2 -0.01 0.03 0.01 -0.04 1.46 1.44 1rmyA1 LYS 146 HG3 -0.02 -0.15 -0.02 -0.04 1.46 1.24 1rmyA1 LYS 146 HD2 -0.07 0.01 -0.02 -0.04 1.69 1.57 1rmyA1 LYS 146 HD3 -0.05 0.05 -0.01 -0.04 1.68 1.63 1rmyA1 LYS 146 HE2 -0.07 0.02 0.00 -0.04 2.99 2.91 1rmyA1 LYS 146 HE3 -0.03 -0.02 0.00 -0.04 2.99 2.90 1rmyA1 PRO 147 HA -0.01 0.02 0.46 -0.51 4.44 4.40 1rmyA1 PRO 147 HB2 -0.01 0.02 0.09 -0.04 2.28 2.34 1rmyA1 PRO 147 HB3 -0.01 0.03 0.10 -0.04 2.02 2.10 1rmyA1 PRO 147 HG2 -0.01 0.03 0.10 -0.04 2.03 2.11 1rmyA1 PRO 147 HG3 -0.01 0.06 0.10 -0.04 2.03 2.14 1rmyA1 PRO 147 HD2 -0.01 0.09 0.19 -0.04 3.68 3.91 1rmyA1 PRO 147 HD3 -0.00 0.13 0.23 -0.04 3.65 3.97 1rmyA1 GLY 148 H -0.00 0.14 0.17 -0.55 8.43 8.19 1rmyA1 GLY 148 HA2 0.00 -0.02 0.33 -0.51 4.01 3.82 1rmyA1 GLY 148 HA3 0.01 0.09 0.45 -0.51 4.01 4.05 1rmyA1 GLN 149 H 0.02 0.44 -0.37 -0.55 8.47 8.02 1rmyA1 GLN 149 HA 0.14 0.13 0.62 -0.75 4.36 4.49 1rmyA1 GLN 149 HB2 0.04 0.12 -0.19 -0.04 2.15 2.08 1rmyA1 GLN 149 HB3 0.12 -0.05 -0.05 -0.04 2.02 1.99 1rmyA1 GLN 149 HG2 0.08 0.07 -0.12 -0.04 2.40 2.39 1rmyA1 GLN 149 HG3 0.03 0.07 -0.24 -0.04 2.39 2.20 1rmyA1 GLN 149 HE21 0.04 0.03 -0.35 -0.04 6.97 6.64 1rmyA1 GLN 149 HE22 0.08 0.13 -0.16 -0.04 7.69 7.70 1rmyA1 ASN 150 H 0.28 0.22 0.24 -0.55 8.53 8.72 1rmyA1 ASN 150 HA -0.10 0.17 0.83 -0.75 4.76 4.91 1rmyA1 ASN 150 HB2 -0.75 0.01 0.03 -0.04 2.88 2.13 1rmyA1 ASN 150 HB3 -0.58 -0.07 0.02 -0.04 2.79 2.12 1rmyA1 ASN 150 HD21 -0.18 0.01 -0.06 -0.04 7.03 6.76 1rmyA1 ASN 150 HD22 -0.19 -0.08 0.11 -0.04 7.74 7.54 1rmyA1 THR 151 H -0.10 0.12 0.14 -0.55 8.28 7.89 1rmyA1 THR 151 HA 0.06 0.15 0.37 -0.75 4.39 4.21 1rmyA1 THR 151 HB -0.01 -0.09 0.10 -0.04 4.32 4.27 1rmyA1 THR 151 HG23 -0.03 0.06 -0.02 -0.04 1.22 1.19 1rmyA1 LYS 152 H 0.04 0.17 0.07 -0.55 8.42 8.14 1rmyA1 LYS 152 HA 0.09 0.13 0.35 -0.75 4.32 4.14 1rmyA1 LYS 152 HB2 0.01 0.03 -0.01 -0.04 1.87 1.86 1rmyA1 LYS 152 HB3 -0.05 -0.03 0.05 -0.04 1.79 1.72 1rmyA1 LYS 152 HG2 -0.33 0.04 -0.25 -0.04 1.46 0.87 1rmyA1 LYS 152 HG3 -0.28 0.03 -0.11 -0.04 1.46 1.06 1rmyA1 LYS 152 HD2 -0.13 0.03 -0.12 -0.04 1.69 1.43 1rmyA1 LYS 152 HD3 0.06 0.02 -0.15 -0.04 1.68 1.57 1rmyA1 LYS 152 HE2 0.02 -0.02 -0.11 -0.04 2.99 2.84 1rmyA1 LYS 152 HE3 0.02 0.15 -0.20 -0.04 2.99 2.92 1rmyA1 SER 153 H -0.06 0.06 -0.16 -0.55 8.46 7.75 1rmyA1 SER 153 HA -0.14 0.18 0.27 -0.75 4.49 4.05 1rmyA1 SER 153 HB2 -0.08 -0.11 0.02 -0.04 3.95 3.74 1rmyA1 SER 153 HB3 -0.09 0.12 -0.10 -0.04 3.93 3.82 1rmyA1 GLN 154 H -0.10 -0.02 -0.42 -0.55 8.47 7.38 1rmyA1 GLN 154 HA -0.17 0.11 0.30 -0.75 4.36 3.84 1rmyA1 GLN 154 HB2 -0.28 0.01 0.08 -0.04 2.15 1.92 1rmyA1 GLN 154 HB3 -0.39 0.07 -0.02 -0.04 2.02 1.64 1rmyA1 GLN 154 HG2 -0.16 0.09 0.01 -0.04 2.40 2.30 1rmyA1 GLN 154 HG3 -0.13 -0.09 0.02 -0.04 2.39 2.15 1rmyA1 GLN 154 HE21 -0.12 0.05 0.02 -0.04 6.97 6.88 1rmyA1 GLN 154 HE22 -0.12 0.04 0.01 -0.04 7.69 7.57 1rmyA1 TRP 155 H 0.01 0.49 -0.22 -0.55 7.97 7.70 1rmyA1 TRP 155 HA -0.11 0.05 0.44 -0.75 4.62 4.24 1rmyA1 TRP 155 HB2 -0.12 0.04 0.04 -0.04 3.23 3.16 1rmyA1 TRP 155 HB3 -0.12 -0.01 -0.11 -0.04 3.23 2.94 1rmyA1 TRP 155 HD1 -0.04 0.00 -0.34 -0.04 7.22 6.80 1rmyA1 TRP 155 HE1 -0.00 -0.03 0.02 -0.04 10.20 10.15 1rmyA1 TRP 155 HE3 -0.09 -0.02 0.01 -0.04 7.59 7.44 1rmyA1 TRP 155 HZ2 0.01 0.03 -0.01 -0.04 7.44 7.43 1rmyA1 TRP 155 HZ3 -0.02 0.04 -0.05 -0.04 7.13 7.06 1rmyA1 TRP 155 HH2 0.01 0.02 -0.03 -0.04 7.19 7.15 1rmyA1 LEU 156 H -0.04 0.49 -0.23 -0.55 8.37 8.05 1rmyA1 LEU 156 HA -0.12 -0.01 0.37 -0.75 4.35 3.84 1rmyA1 LEU 156 HB2 -0.15 0.13 -0.00 -0.04 1.64 1.57 1rmyA1 LEU 156 HB3 -0.16 0.09 -0.11 -0.04 1.64 1.42 1rmyA1 LEU 156 HG -0.33 0.17 -0.17 -0.04 1.64 1.26 1rmyA1 LEU 156 HD13 -0.43 0.01 -0.35 -0.04 0.93 0.12 1rmyA1 LEU 156 HD23 -0.57 -0.03 -0.20 -0.04 0.89 0.05 1rmyA1 GLN 157 H -0.10 0.41 -0.22 -0.55 8.47 8.01 1rmyA1 GLN 157 HA -0.08 0.12 0.49 -0.75 4.36 4.13 1rmyA1 GLN 157 HB2 -0.10 0.06 0.12 -0.04 2.15 2.19 1rmyA1 GLN 157 HB3 -0.11 -0.00 0.02 -0.04 2.02 1.88 1rmyA1 GLN 157 HG2 -0.07 -0.03 -0.01 -0.04 2.40 2.25 1rmyA1 GLN 157 HG3 -0.07 0.08 0.05 -0.04 2.39 2.41 1rmyA1 GLN 157 HE21 -0.06 -0.02 0.02 -0.04 6.97 6.86 1rmyA1 GLN 157 HE22 -0.06 0.07 0.03 -0.04 7.69 7.68 1rmyA1 ASP 158 H -0.11 0.52 -0.07 -0.55 8.40 8.19 1rmyA1 ASP 158 HA -0.09 -0.00 0.34 -0.75 4.63 4.13 1rmyA1 ASP 158 HB2 -0.28 0.01 0.11 -0.04 2.71 2.51 1rmyA1 ASP 158 HB3 0.05 0.04 0.15 -0.04 2.70 2.89 1rmyA1 LYS 159 H -0.05 0.46 -0.26 -0.55 8.42 8.02 1rmyA1 LYS 159 HA -0.11 0.13 0.56 -0.75 4.32 4.15 1rmyA1 LYS 159 HB2 -0.47 0.00 -0.03 -0.04 1.87 1.34 1rmyA1 LYS 159 HB3 -1.04 -0.02 0.04 -0.04 1.79 0.73 1rmyA1 LYS 159 HG2 0.06 0.03 -0.03 -0.04 1.46 1.48 1rmyA1 LYS 159 HG3 -0.63 -0.07 -0.07 -0.04 1.46 0.65 1rmyA1 LYS 159 HD2 -0.14 0.03 -0.05 -0.04 1.69 1.49 1rmyA1 LYS 159 HD3 0.04 0.05 -0.22 -0.04 1.68 1.50 1rmyA1 LYS 159 HE2 0.38 -0.05 -0.08 -0.04 2.99 3.20 1rmyA1 LYS 159 HE3 0.07 -0.01 -0.06 -0.04 2.99 2.95 1rmyA1 ASN 160 H -0.08 0.38 -0.68 -0.55 8.53 7.61 1rmyA1 ASN 160 HA -0.06 0.08 0.27 -0.75 4.76 4.29 1rmyA1 ASN 160 HB2 -0.03 0.01 -0.10 -0.04 2.88 2.72 1rmyA1 ASN 160 HB3 -0.01 0.02 0.13 -0.04 2.79 2.89 1rmyA1 ASN 160 HD21 -0.01 -0.03 0.03 -0.04 7.03 6.98 1rmyA1 ASN 160 HD22 -0.00 -0.02 0.04 -0.04 7.74 7.72 1rmyA1 ILE 161 H -0.12 0.41 -0.18 -0.55 8.25 7.82 1rmyA1 ILE 161 HA -0.04 0.13 0.31 -0.75 4.18 3.83 1rmyA1 ILE 161 HB -0.11 -0.04 0.02 -0.04 1.89 1.72 1rmyA1 ILE 161 HG12 -0.01 0.01 -0.43 -0.04 1.49 1.02 1rmyA1 ILE 161 HG13 -0.30 0.10 -0.31 -0.04 1.21 0.66 1rmyA1 ILE 161 HG23 0.01 -0.07 -0.29 -0.04 0.93 0.54 1rmyA1 ILE 161 HD13 -0.21 -0.04 -0.22 -0.04 0.88 0.37 1rmyA1 ARG 162 H -0.03 0.67 0.39 -0.55 8.46 8.94 1rmyA1 ARG 162 HA -0.05 0.15 0.66 -0.75 4.34 4.35 1rmyA1 ARG 162 HB2 -0.02 0.01 0.11 -0.04 1.90 1.96 1rmyA1 ARG 162 HB3 -0.02 -0.05 0.09 -0.04 1.80 1.77 1rmyA1 ARG 162 HG2 -0.01 0.19 0.20 -0.04 1.67 2.01 1rmyA1 ARG 162 HG3 -0.00 -0.03 0.08 -0.04 1.67 1.68 1rmyA1 ARG 162 HD2 -0.03 0.03 -0.25 -0.04 3.22 2.92 1rmyA1 ARG 162 HD3 -0.01 -0.01 -0.01 -0.04 3.22 3.15 1rmyA1 ILE 163 H -0.10 0.24 0.17 -0.55 8.25 8.02 1rmyA1 ILE 163 HA -0.17 0.23 0.89 -0.75 4.18 4.37 1rmyA1 ILE 163 HB -0.26 -0.06 0.11 -0.04 1.89 1.63 1rmyA1 ILE 163 HG12 -0.10 0.05 -0.04 -0.04 1.49 1.37 1rmyA1 ILE 163 HG13 -0.06 -0.02 -0.31 -0.04 1.21 0.78 1rmyA1 ILE 163 HG23 -0.67 -0.01 -0.13 -0.04 0.93 0.08 1rmyA1 ILE 163 HD13 0.08 0.00 -0.09 -0.04 0.88 0.83 1rmyA1 PHE 164 H -0.18 0.71 0.19 -0.55 8.34 8.51 1rmyA1 PHE 164 HA -0.33 0.28 0.99 -0.75 4.62 4.80 1rmyA1 PHE 164 HB2 -0.15 0.05 -0.25 -0.04 3.15 2.76 1rmyA1 PHE 164 HB3 -0.15 -0.05 -0.04 -0.04 3.06 2.79 1rmyA1 PHE 164 HD2 -0.08 0.07 -0.19 -0.04 7.28 7.03 1rmyA1 PHE 164 HE2 0.01 -0.11 -0.21 -0.04 7.38 7.04 1rmyA1 PHE 164 HZ 0.04 0.08 -0.12 -0.04 7.32 7.28 1rmyA1 TYR 165 H -0.74 0.71 0.36 -0.55 8.29 8.07 1rmyA1 TYR 165 HA -0.25 0.37 1.06 -0.75 4.56 4.99 1rmyA1 TYR 165 HB2 -0.57 -0.03 0.21 -0.04 3.06 2.63 1rmyA1 TYR 165 HB3 -0.15 -0.03 -0.01 -0.04 2.98 2.75 1rmyA1 TYR 165 HD2 -0.84 0.09 -0.08 -0.04 7.15 6.27 1rmyA1 TYR 165 HE2 -0.27 0.01 -0.13 -0.04 6.85 6.42 1rmyA1 GLY 166 H -0.02 0.63 0.34 -0.55 8.43 8.84 1rmyA1 GLY 166 HA2 -0.01 0.05 0.49 -0.51 4.01 4.03 1rmyA1 GLY 166 HA3 -0.02 -0.05 0.34 -0.51 4.01 3.77 1rmyA1 ASP 167 H 0.08 0.08 0.12 -0.55 8.40 8.14 1rmyA1 ASP 167 HA 0.07 0.38 0.93 -0.75 4.63 5.25 1rmyA1 ASP 167 HB2 0.08 -0.01 0.05 -0.04 2.71 2.79 1rmyA1 ASP 167 HB3 0.09 0.17 -0.14 -0.04 2.70 2.79 1rmyA1 SER 168 H 0.11 -0.04 0.03 -0.55 8.46 8.01 1rmyA1 SER 168 HA 0.05 0.31 0.79 -0.75 4.49 4.89 1rmyA1 SER 168 HB2 0.13 -0.09 0.06 -0.04 3.95 4.01 1rmyA1 SER 168 HB3 0.09 -0.02 0.11 -0.04 3.93 4.07 1rmyA1 ASP 169 H 0.10 0.25 0.15 -0.55 8.40 8.35 1rmyA1 ASP 169 HA 0.32 0.11 0.39 -0.75 4.63 4.69 1rmyA1 ASP 169 HB2 0.16 -0.02 0.13 -0.04 2.71 2.94 1rmyA1 ASP 169 HB3 0.34 0.06 -0.01 -0.04 2.70 3.05 1rmyA1 ASN 170 H 0.09 0.10 -0.19 -0.55 8.53 7.99 1rmyA1 ASN 170 HA -0.00 0.11 0.27 -0.75 4.76 4.38 1rmyA1 ASN 170 HB2 0.04 0.04 0.03 -0.04 2.88 2.94 1rmyA1 ASN 170 HB3 0.06 0.07 0.04 -0.04 2.79 2.92 1rmyA1 ASN 170 HD21 0.15 0.03 -0.01 -0.04 7.03 7.16 1rmyA1 ASN 170 HD22 0.10 0.04 0.02 -0.04 7.74 7.86 1rmyA1 ASP 171 H 0.12 0.17 -0.50 -0.55 8.40 7.65 1rmyA1 ASP 171 HA 0.24 0.08 0.43 -0.75 4.63 4.63 1rmyA1 ASP 171 HB2 0.15 0.16 -0.13 -0.04 2.71 2.85 1rmyA1 ASP 171 HB3 0.32 0.09 -0.21 -0.04 2.70 2.86 1rmyA1 ILE 172 H 0.08 0.32 -0.20 -0.55 8.25 7.90 1rmyA1 ILE 172 HA 0.04 0.09 0.44 -0.75 4.18 3.99 1rmyA1 ILE 172 HB 0.02 0.07 0.09 -0.04 1.89 2.03 1rmyA1 ILE 172 HG12 0.11 0.08 -0.11 -0.04 1.49 1.53 1rmyA1 ILE 172 HG13 0.15 -0.08 -0.11 -0.04 1.21 1.13 1rmyA1 ILE 172 HG23 0.04 -0.00 -0.10 -0.04 0.93 0.83 1rmyA1 ILE 172 HD13 0.05 0.04 -0.38 -0.04 0.88 0.54 1rmyA1 THR 173 H -0.16 0.56 -0.02 -0.55 8.28 8.11 1rmyA1 THR 173 HA -0.24 0.09 0.42 -0.75 4.39 3.90 1rmyA1 THR 173 HB -0.21 0.03 0.01 -0.04 4.32 4.11 1rmyA1 THR 173 HG23 -0.63 0.05 -0.03 -0.04 1.22 0.57 1rmyA1 ALA 174 H -0.06 0.40 -0.40 -0.55 8.40 7.78 1rmyA1 ALA 174 HA -0.10 -0.02 0.30 -0.75 4.34 3.77 1rmyA1 ALA 174 HB3 -0.13 -0.00 -0.02 -0.04 1.41 1.22 1rmyA1 ALA 175 H -0.06 0.34 -0.38 -0.55 8.40 7.75 1rmyA1 ALA 175 HA -0.12 0.05 0.24 -0.75 4.34 3.76 1rmyA1 ALA 175 HB3 -0.00 0.02 -0.18 -0.04 1.41 1.21 1rmyA1 ARG 176 H -0.09 0.47 -0.13 -0.55 8.46 8.16 1rmyA1 ARG 176 HA -0.06 0.16 0.36 -0.75 4.34 4.05 1rmyA1 ARG 176 HB2 -0.12 -0.02 0.16 -0.04 1.90 1.87 1rmyA1 ARG 176 HB3 -0.08 -0.01 0.03 -0.04 1.80 1.70 1rmyA1 ARG 176 HG2 -0.06 -0.00 0.05 -0.04 1.67 1.62 1rmyA1 ARG 176 HG3 -0.11 0.02 -0.06 -0.04 1.67 1.49 1rmyA1 ARG 176 HD2 -0.07 -0.05 -0.02 -0.04 3.22 3.04 1rmyA1 ARG 176 HD3 -0.04 0.03 0.02 -0.04 3.22 3.19 1rmyA1 ASP 177 H -0.09 0.63 -0.16 -0.55 8.40 8.23 1rmyA1 ASP 177 HA -0.07 -0.00 0.31 -0.75 4.63 4.12 1rmyA1 ASP 177 HB2 -0.09 0.10 0.06 -0.04 2.71 2.74 1rmyA1 ASP 177 HB3 -0.07 -0.06 -0.02 -0.04 2.70 2.51 1rmyA1 VAL 178 H -0.08 0.31 -0.52 -0.55 8.24 7.40 1rmyA1 VAL 178 HA -0.06 0.18 0.95 -0.75 4.13 4.44 1rmyA1 VAL 178 HB -0.08 -0.00 0.10 -0.04 2.12 2.10 1rmyA1 VAL 178 HG13 -0.09 0.01 -0.15 -0.04 0.97 0.70 1rmyA1 VAL 178 HG23 -0.10 0.03 -0.10 -0.04 0.95 0.73 1rmyA1 GLY 179 H -0.06 0.40 -0.13 -0.55 8.43 8.09 1rmyA1 GLY 179 HA2 -0.04 0.00 0.34 -0.51 4.01 3.79 1rmyA1 GLY 179 HA3 -0.04 0.01 0.40 -0.51 4.01 3.87 1rmyA1 ALA 180 H -0.06 0.42 -0.11 -0.55 8.40 8.10 1rmyA1 ALA 180 HA -0.05 0.24 0.70 -0.75 4.34 4.47 1rmyA1 ALA 180 HB3 -0.07 -0.04 -0.20 -0.04 1.41 1.07 1rmyA1 ARG 181 H -0.07 0.72 0.19 -0.55 8.46 8.74 1rmyA1 ARG 181 HA -0.05 0.08 0.69 -0.75 4.34 4.30 1rmyA1 ARG 181 HB2 -0.05 0.08 0.09 -0.04 1.90 1.98 1rmyA1 ARG 181 HB3 -0.10 0.03 0.31 -0.04 1.80 2.00 1rmyA1 ARG 181 HG2 -0.11 -0.09 -0.26 -0.04 1.67 1.16 1rmyA1 ARG 181 HG3 -0.05 0.00 -0.03 -0.04 1.67 1.54 1rmyA1 ARG 181 HD2 -0.03 0.07 -0.02 -0.04 3.22 3.20 1rmyA1 ARG 181 HD3 -0.06 -0.00 -0.03 -0.04 3.22 3.09 1rmyA1 GLY 182 H -0.05 0.23 0.13 -0.55 8.43 8.19 1rmyA1 GLY 182 HA2 -0.06 0.26 0.84 -0.51 4.01 4.54 1rmyA1 GLY 182 HA3 -0.02 -0.04 0.34 -0.51 4.01 3.78 1rmyA1 ILE 183 H -0.17 0.67 0.34 -0.55 8.25 8.54 1rmyA1 ILE 183 HA -0.05 0.19 0.89 -0.75 4.18 4.47 1rmyA1 ILE 183 HB -0.32 -0.02 -0.02 -0.04 1.89 1.48 1rmyA1 ILE 183 HG12 -0.09 0.04 -0.24 -0.04 1.49 1.16 1rmyA1 ILE 183 HG13 -0.24 0.05 -0.50 -0.04 1.21 0.48 1rmyA1 ILE 183 HG23 0.15 -0.01 -0.27 -0.04 0.93 0.75 1rmyA1 ILE 183 HD13 -0.08 -0.00 -0.13 -0.04 0.88 0.62 1rmyA1 ARG 184 H 0.01 0.79 0.31 -0.55 8.46 9.02 1rmyA1 ARG 184 HA 0.05 0.29 0.58 -0.75 4.34 4.50 1rmyA1 ARG 184 HB2 0.02 -0.07 0.01 -0.04 1.90 1.82 1rmyA1 ARG 184 HB3 -0.01 0.01 0.13 -0.04 1.80 1.90 1rmyA1 ARG 184 HG2 -0.00 -0.21 -0.09 -0.04 1.67 1.33 1rmyA1 ARG 184 HG3 0.05 0.12 -0.33 -0.04 1.67 1.47 1rmyA1 ARG 184 HD2 0.05 0.18 -0.03 -0.04 3.22 3.39 1rmyA1 ARG 184 HD3 0.06 0.19 -0.00 -0.04 3.22 3.42 1rmyA1 ILE 185 H 0.07 0.52 0.16 -0.55 8.25 8.46 1rmyA1 ILE 185 HA 0.10 0.07 0.79 -0.75 4.18 4.38 1rmyA1 ILE 185 HB 0.08 -0.14 -0.06 -0.04 1.89 1.74 1rmyA1 ILE 185 HG12 0.05 0.00 0.03 -0.04 1.49 1.54 1rmyA1 ILE 185 HG13 0.11 -0.02 -0.27 -0.04 1.21 0.99 1rmyA1 ILE 185 HG23 0.07 0.07 -0.03 -0.04 0.93 1.00 1rmyA1 ILE 185 HD13 0.04 0.02 -0.10 -0.04 0.88 0.80 1rmyA1 LEU 186 H 0.11 0.08 0.02 -0.55 8.37 8.03 1rmyA1 LEU 186 HA 0.10 0.05 0.53 -0.75 4.35 4.27 1rmyA1 LEU 186 HB2 0.10 -0.16 -0.16 -0.04 1.64 1.38 1rmyA1 LEU 186 HB3 0.11 0.11 -0.11 -0.04 1.64 1.71 1rmyA1 LEU 186 HG 0.25 0.06 -0.02 -0.04 1.64 1.89 1rmyA1 LEU 186 HD13 0.21 -0.06 0.02 -0.04 0.93 1.05 1rmyA1 LEU 186 HD23 0.22 0.02 -0.03 -0.04 0.89 1.07 1rmyA1 ARG 187 H 0.08 0.13 0.22 -0.55 8.46 8.33 1rmyA1 ARG 187 HA 0.13 0.12 0.66 -0.75 4.34 4.50 1rmyA1 ARG 187 HB2 0.06 -0.01 0.17 -0.04 1.90 2.08 1rmyA1 ARG 187 HB3 0.06 -0.00 0.19 -0.04 1.80 2.00 1rmyA1 ARG 187 HG2 0.12 0.25 -0.12 -0.04 1.67 1.88 1rmyA1 ARG 187 HG3 0.14 -0.15 0.12 -0.04 1.67 1.74 1rmyA1 ARG 187 HD2 -0.00 0.13 0.02 -0.04 3.22 3.33 1rmyA1 ARG 187 HD3 0.10 -0.13 0.03 -0.04 3.22 3.18 1rmyA1 ALA 188 H 0.21 0.06 0.24 -0.55 8.40 8.36 1rmyA1 ALA 188 HA 0.10 0.07 0.38 -0.75 4.34 4.13 1rmyA1 ALA 188 HB3 0.13 0.05 0.18 -0.04 1.41 1.73 1rmyA1 SER 189 H 0.06 0.14 0.21 -0.55 8.46 8.32 1rmyA1 SER 189 HA 0.07 0.17 0.47 -0.75 4.49 4.45 1rmyA1 SER 189 HB2 0.04 0.05 0.12 -0.04 3.95 4.12 1rmyA1 SER 189 HB3 0.05 0.03 0.14 -0.04 3.93 4.11 1rmyA1 ASN 190 H 0.07 -0.02 -0.21 -0.55 8.53 7.83 1rmyA1 ASN 190 HA 0.07 0.28 0.78 -0.75 4.76 5.14 1rmyA1 ASN 190 HB2 0.05 0.02 0.12 -0.04 2.88 3.04 1rmyA1 ASN 190 HB3 -0.00 0.02 0.03 -0.04 2.79 2.80 1rmyA1 ASN 190 HD21 -0.32 0.00 -0.01 -0.04 7.03 6.67 1rmyA1 ASN 190 HD22 -0.10 0.04 0.00 -0.04 7.74 7.64 1rmyA1 SER 191 H 0.26 0.36 -0.42 -0.55 8.46 8.11 1rmyA1 SER 191 HA 0.18 -0.09 0.54 -0.75 4.49 4.36 1rmyA1 SER 191 HB2 0.26 -0.06 0.14 -0.04 3.95 4.25 1rmyA1 SER 191 HB3 0.16 0.25 -0.00 -0.04 3.93 4.29 1rmyA1 THR 192 H 0.05 -0.02 0.13 -0.55 8.28 7.89 1rmyA1 THR 192 HA 0.13 0.29 0.67 -0.75 4.39 4.73 1rmyA1 THR 192 HB 0.24 0.05 0.11 -0.04 4.32 4.68 1rmyA1 THR 192 HG23 0.21 0.01 -0.01 -0.04 1.22 1.39 1rmyA1 TYR 193 H 0.19 -0.04 -0.31 -0.55 8.29 7.58 1rmyA1 TYR 193 HA 0.05 0.14 0.72 -0.75 4.56 4.71 1rmyA1 TYR 193 HB2 -0.06 -0.12 0.02 -0.04 3.06 2.85 1rmyA1 TYR 193 HB3 0.00 -0.02 0.10 -0.04 2.98 3.02 1rmyA1 TYR 193 HD2 0.01 0.02 -0.02 -0.04 7.15 7.11 1rmyA1 TYR 193 HE2 0.04 -0.02 -0.04 -0.04 6.85 6.78 1rmyA1 LYS 194 H 0.22 0.28 0.12 -0.55 8.42 8.49 1rmyA1 LYS 194 HA 0.01 0.08 0.54 -0.75 4.32 4.18 1rmyA1 LYS 194 HB2 0.10 0.03 -0.05 -0.04 1.87 1.91 1rmyA1 LYS 194 HB3 0.05 -0.02 -0.04 -0.04 1.79 1.74 1rmyA1 LYS 194 HG2 0.10 -0.08 -0.79 -0.04 1.46 0.65 1rmyA1 LYS 194 HG3 0.08 0.03 -0.15 -0.04 1.46 1.37 1rmyA1 LYS 194 HD2 0.04 -0.07 -0.02 -0.04 1.69 1.61 1rmyA1 LYS 194 HD3 0.04 -0.03 -0.12 -0.04 1.68 1.53 1rmyA1 LYS 194 HE2 0.06 -0.10 0.02 -0.04 2.99 2.93 1rmyA1 LYS 194 HE3 0.09 0.03 -0.18 -0.04 2.99 2.89 1rmyA1 PRO 195 HA 0.01 0.05 0.34 -0.51 4.44 4.33 1rmyA1 PRO 195 HB2 -0.01 0.15 0.01 -0.04 2.28 2.40 1rmyA1 PRO 195 HB3 0.01 0.01 0.09 -0.04 2.02 2.09 1rmyA1 PRO 195 HG2 -0.02 0.01 -0.03 -0.04 2.03 1.95 1rmyA1 PRO 195 HG3 0.00 0.02 0.06 -0.04 2.03 2.07 1rmyA1 PRO 195 HD2 -0.01 0.04 0.20 -0.04 3.68 3.87 1rmyA1 PRO 195 HD3 0.03 0.09 0.26 -0.04 3.65 3.99 1rmyA1 LEU 196 H 0.00 0.08 0.13 -0.55 8.37 8.04 1rmyA1 LEU 196 HA -0.04 0.11 0.52 -0.75 4.35 4.19 1rmyA1 LEU 196 HB2 0.01 -0.04 0.10 -0.04 1.64 1.67 1rmyA1 LEU 196 HB3 0.02 0.06 0.12 -0.04 1.64 1.80 1rmyA1 LEU 196 HG 0.03 -0.06 0.10 -0.04 1.64 1.67 1rmyA1 LEU 196 HD13 0.05 -0.01 0.03 -0.04 0.93 0.96 1rmyA1 LEU 196 HD23 0.05 0.05 -0.06 -0.04 0.89 0.89 1rmyA1 PRO 197 HA -0.04 0.08 0.54 -0.51 4.44 4.50 1rmyA1 PRO 197 HB2 0.00 0.04 -0.05 -0.04 2.28 2.23 1rmyA1 PRO 197 HB3 -0.01 -0.14 0.12 -0.04 2.02 1.95 1rmyA1 PRO 197 HG2 -0.02 0.16 0.08 -0.04 2.03 2.21 1rmyA1 PRO 197 HG3 -0.11 0.00 0.08 -0.04 2.03 1.96 1rmyA1 PRO 197 HD2 -0.01 0.03 0.27 -0.04 3.68 3.94 1rmyA1 PRO 197 HD3 -0.08 0.21 0.27 -0.04 3.65 4.01 1rmyA1 GLN 198 H -0.05 0.12 0.07 -0.55 8.47 8.06 1rmyA1 GLN 198 HA -0.04 0.19 0.76 -0.75 4.36 4.53 1rmyA1 GLN 198 HB2 -0.12 -0.08 0.19 -0.04 2.15 2.11 1rmyA1 GLN 198 HB3 -0.10 0.07 0.01 -0.04 2.02 1.96 1rmyA1 GLN 198 HG2 -0.04 -0.00 -0.02 -0.04 2.40 2.30 1rmyA1 GLN 198 HG3 -0.06 0.02 0.01 -0.04 2.39 2.32 1rmyA1 GLN 198 HE21 -0.01 0.01 -0.02 -0.04 6.97 6.90 1rmyA1 GLN 198 HE22 -0.05 -0.01 -0.03 -0.04 7.69 7.56 1rmyA1 ALA 199 H -0.02 0.33 -0.10 -0.55 8.40 8.07 1rmyA1 ALA 199 HA -0.03 -0.02 0.41 -0.75 4.34 3.94 1rmyA1 ALA 199 HB3 -0.02 0.02 -0.03 -0.04 1.41 1.34 1rmyA1 GLY 200 H -0.07 0.06 0.14 -0.55 8.43 8.01 1rmyA1 GLY 200 HA2 -0.12 0.11 0.28 -0.51 4.01 3.77 1rmyA1 GLY 200 HA3 -0.21 0.23 0.71 -0.51 4.01 4.23 1rmyA1 ALA 201 H -0.21 0.24 0.06 -0.55 8.40 7.95 1rmyA1 ALA 201 HA -0.28 0.13 0.27 -0.75 4.34 3.71 1rmyA1 ALA 201 HB3 -0.59 0.01 0.12 -0.04 1.41 0.91 1rmyA1 PHE 202 H -0.11 -0.08 -0.39 -0.55 8.34 7.21 1rmyA1 PHE 202 HA -0.02 0.29 0.91 -0.75 4.62 5.05 1rmyA1 PHE 202 HB2 -0.02 -0.06 -0.02 -0.04 3.15 3.01 1rmyA1 PHE 202 HB3 -0.02 0.08 0.12 -0.04 3.06 3.20 1rmyA1 PHE 202 HD2 -0.01 0.02 -0.03 -0.04 7.28 7.22 1rmyA1 PHE 202 HE2 -0.00 -0.05 -0.01 -0.04 7.38 7.28 1rmyA1 PHE 202 HZ -0.00 -0.04 -0.04 -0.04 7.32 7.20 1rmyA1 GLY 203 H -0.05 0.45 -0.22 -0.55 8.43 8.06 1rmyA1 GLY 203 HA2 -0.02 0.09 0.31 -0.51 4.01 3.88 1rmyA1 GLY 203 HA3 0.02 0.12 0.43 -0.51 4.01 4.07 1rmyA1 GLU 204 H 0.05 -0.21 -0.32 -0.55 8.60 7.57 1rmyA1 GLU 204 HA 0.02 0.17 0.50 -0.75 4.29 4.22 1rmyA1 GLU 204 HB2 0.01 0.29 0.14 -0.04 2.09 2.49 1rmyA1 GLU 204 HB3 0.08 -0.04 -0.02 -0.04 1.99 1.96 1rmyA1 GLU 204 HG2 -0.02 0.14 -0.37 -0.04 2.34 2.05 1rmyA1 GLU 204 HG3 0.04 0.00 -0.13 -0.04 2.34 2.22 1rmyA1 GLU 205 H -0.07 0.17 0.21 -0.55 8.60 8.35 1rmyA1 GLU 205 HA -0.26 0.28 0.61 -0.75 4.29 4.17 1rmyA1 GLU 205 HB2 -0.10 -0.05 0.08 -0.04 2.09 1.97 1rmyA1 GLU 205 HB3 -0.17 -0.03 -0.08 -0.04 1.99 1.67 1rmyA1 GLU 205 HG2 -0.72 0.04 -0.02 -0.04 2.34 1.61 1rmyA1 GLU 205 HG3 -0.22 -0.01 0.10 -0.04 2.34 2.17 1rmyA1 VAL 206 H -0.13 0.70 0.31 -0.55 8.24 8.57 1rmyA1 VAL 206 HA -0.00 0.17 0.95 -0.75 4.13 4.49 1rmyA1 VAL 206 HB -0.62 -0.03 -0.11 -0.04 2.12 1.32 1rmyA1 VAL 206 HG13 0.05 0.01 -0.26 -0.04 0.97 0.74 1rmyA1 VAL 206 HG23 -0.27 0.05 -0.36 -0.04 0.95 0.33 1rmyA1 ILE 207 H 0.13 0.67 0.24 -0.55 8.25 8.74 1rmyA1 ILE 207 HA 0.18 0.20 0.71 -0.75 4.18 4.52 1rmyA1 ILE 207 HB 0.09 -0.06 0.15 -0.04 1.89 2.03 1rmyA1 ILE 207 HG12 0.10 -0.02 -0.20 -0.04 1.49 1.34 1rmyA1 ILE 207 HG13 0.13 0.05 -0.10 -0.04 1.21 1.24 1rmyA1 ILE 207 HG23 0.04 0.05 -0.05 -0.04 0.93 0.92 1rmyA1 ILE 207 HD13 0.10 -0.01 -0.12 -0.04 0.88 0.81 1rmyA1 VAL 208 H 0.17 0.58 0.40 -0.55 8.24 8.85 1rmyA1 VAL 208 HA -0.18 0.02 0.49 -0.75 4.13 3.71 1rmyA1 VAL 208 HB -0.27 -0.01 0.06 -0.04 2.12 1.86 1rmyA1 VAL 208 HG13 -0.24 0.03 0.04 -0.04 0.97 0.76 1rmyA1 VAL 208 HG23 -0.04 0.02 0.01 -0.04 0.95 0.89 1rmyA1 ASN 209 H -0.23 0.15 0.22 -0.55 8.53 8.12 1rmyA1 ASN 209 HA -0.10 -0.00 0.36 -0.75 4.76 4.26 1rmyA1 ASN 209 HB2 -0.16 0.13 -0.08 -0.04 2.88 2.73 1rmyA1 ASN 209 HB3 -0.11 -0.00 0.17 -0.04 2.79 2.80 1rmyA1 ASN 209 HD21 -0.10 0.04 -0.04 -0.04 7.03 6.88 1rmyA1 ASN 209 HD22 -0.07 0.03 -0.10 -0.04 7.74 7.56 1rmyA1 SER 210 H -0.00 0.16 -0.14 -0.55 8.46 7.93 1rmyA1 SER 210 HA -0.16 0.14 0.33 -0.75 4.49 4.05 1rmyA1 SER 210 HB2 0.02 -0.02 0.18 -0.04 3.95 4.09 1rmyA1 SER 210 HB3 0.02 0.10 -0.10 -0.04 3.93 3.91 1rmyA1 GLU 211 H -0.04 -0.00 -0.36 -0.55 8.60 7.65 1rmyA1 GLU 211 HA 0.07 0.37 0.53 -0.75 4.29 4.51 1rmyA1 GLU 211 HB2 0.09 -0.10 0.00 -0.04 2.09 2.05 1rmyA1 GLU 211 HB3 0.08 -0.00 -0.05 -0.04 1.99 1.98 1rmyA1 GLU 211 HG2 0.31 0.05 -0.27 -0.04 2.34 2.40 1rmyA1 GLU 211 HG3 0.14 -0.01 -0.06 -0.04 2.34 2.36 1rmyA1 TYR 212 H -0.31 0.26 -0.29 -0.55 8.29 7.40 1rmyA1 TYR 212 HA 0.00 0.25 0.62 -0.75 4.56 4.68 1rmyA1 TYR 212 HB2 -0.03 0.05 0.09 -0.04 3.06 3.13 1rmyA1 TYR 212 HB3 -0.04 0.04 -0.14 -0.04 2.98 2.81 1rmyA1 TYR 212 HD2 -0.01 -0.06 -0.02 -0.04 7.15 7.02 1rmyA1 TYR 212 HE2 -0.02 -0.01 0.03 -0.04 6.85 6.81