============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 42 rings ring int. center anis. iso. TYR 15 0.840 97.774 95.991 9.989 -99.200 -91.000 HIS 20 0.900 102.156 76.949 14.179 -99.200 -91.000 PHE 31 1.000 102.962 77.292 30.353 -99.200 -91.000 PHE 48 1.000 95.643 91.099 24.182 -99.200 -91.000 TYR 51 0.840 101.303 83.367 27.283 -99.200 -91.000 PHE 55 1.000 99.728 72.411 28.086 -99.200 -91.000 HIS 56 0.900 105.047 68.317 22.391 -99.200 -91.000 PHE 65 1.000 99.169 81.592 31.990 -99.200 -91.000 TYR 75 0.840 88.561 77.252 22.377 -99.200 -91.000 HIS 90 0.900 86.111 72.887 36.566 -99.200 -91.000 TYR 97 0.840 84.476 78.697 28.036 -99.200 -91.000 TYR 99 0.840 87.642 85.028 34.099 -99.200 -91.000 PHE 100 1.000 91.298 78.465 37.029 -99.200 -91.000 TYR 107 0.840 98.806 75.662 40.459 -99.200 -91.000 PHE 119 1.000 94.536 82.483 22.024 -99.200 -91.000 TYR 121 0.840 93.160 87.578 27.262 -99.200 -91.000 TYR 125 0.840 88.611 92.754 37.654 -99.200 -91.000 HIS 131 0.900 79.217 95.883 38.674 -99.200 -91.000 TYR 134 0.840 80.386 85.193 37.868 -99.200 -91.000 HIS 141 0.900 82.173 71.047 20.965 -99.200 -91.000 TYR 148 0.840 79.423 89.753 14.493 -99.200 -91.000 TRP 157 1.040 79.470 78.970 19.998 -99.200 -91.000 TRP6 157 1.020 79.726 78.723 17.660 -99.200 -91.000 PHE 164 1.000 78.525 97.536 32.965 -99.200 -91.000 PHE 166 1.000 82.682 87.544 34.402 -99.200 -91.000 HIS 171 0.900 82.741 87.706 22.433 -99.200 -91.000 PHE 175 1.000 83.131 85.724 9.989 -99.200 -91.000 HIS 181 0.900 83.772 90.882 10.919 -99.200 -91.000 TYR 183 0.840 79.290 98.232 11.694 -99.200 -91.000 HIS 187 0.900 86.232 97.548 18.128 -99.200 -91.000 HIS 191 0.900 88.255 92.491 18.919 -99.200 -91.000 TYR 194 0.840 96.104 80.079 16.805 -99.200 -91.000 TYR 202 0.840 90.037 89.961 10.143 -99.200 -91.000 TRP 208 1.040 90.089 94.844 1.906 -99.200 -91.000 TRP6 208 1.020 88.288 93.775 3.010 -99.200 -91.000 TYR 209 0.840 97.554 92.791 5.139 -99.200 -91.000 TYR 216 0.840 97.813 86.756 18.180 -99.200 -91.000 PHE 218 1.000 97.580 94.086 18.999 -99.200 -91.000 TYR 222 0.840 90.199 104.263 19.481 -99.200 -91.000 TYR 228 0.840 83.866 90.795 1.903 -99.200 -91.000 TYR 238 0.840 87.819 85.701 13.759 -99.200 -91.000 TYR 240 0.840 86.297 87.972 18.720 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sefA1 LYS 15 HA 0.01 -0.11 0.21 -0.75 4.32 3.68 1sefA1 LYS 15 HB2 0.01 -0.04 0.04 -0.04 1.87 1.84 1sefA1 LYS 15 HB3 0.01 -0.01 -0.02 -0.04 1.79 1.72 1sefA1 LYS 15 HG2 0.01 -0.02 -0.03 -0.04 1.46 1.37 1sefA1 LYS 15 HG3 0.01 0.19 -0.08 -0.04 1.46 1.53 1sefA1 LYS 15 HD2 0.01 -0.03 0.05 -0.04 1.69 1.68 1sefA1 LYS 15 HD3 0.01 -0.01 0.02 -0.04 1.68 1.66 1sefA1 LYS 15 HE2 0.01 -0.00 0.02 -0.04 2.99 2.98 1sefA1 LYS 15 HE3 0.01 0.07 0.01 -0.04 2.99 3.03 1sefA1 GLU 16 H 0.01 0.03 0.08 -0.55 8.60 8.17 1sefA1 GLU 16 HA 0.01 0.07 0.50 -0.75 4.29 4.11 1sefA1 GLU 16 HB2 0.01 -0.02 0.10 -0.04 2.09 2.15 1sefA1 GLU 16 HB3 0.01 0.06 0.08 -0.04 1.99 2.10 1sefA1 GLU 16 HG2 0.01 0.01 0.04 -0.04 2.34 2.35 1sefA1 GLU 16 HG3 0.01 -0.02 0.04 -0.04 2.34 2.33 1sefA1 LEU 17 H 0.01 0.04 0.14 -0.55 8.37 8.02 1sefA1 LEU 17 HA 0.01 0.06 0.40 -0.75 4.35 4.07 1sefA1 LEU 17 HB2 0.01 -0.05 0.05 -0.04 1.64 1.61 1sefA1 LEU 17 HB3 0.01 0.06 -0.05 -0.04 1.64 1.62 1sefA1 LEU 17 HG 0.01 -0.01 0.08 -0.04 1.64 1.68 1sefA1 LEU 17 HD13 0.01 -0.00 0.01 -0.04 0.93 0.90 1sefA1 LEU 17 HD23 0.01 0.02 0.03 -0.04 0.89 0.90 1sefA1 LEU 18 H 0.01 0.10 0.14 -0.55 8.37 8.07 1sefA1 LEU 18 HA 0.01 0.11 0.57 -0.75 4.35 4.29 1sefA1 LEU 18 HB2 0.01 -0.05 0.22 -0.04 1.64 1.78 1sefA1 LEU 18 HB3 0.01 0.01 0.04 -0.04 1.64 1.66 1sefA1 LEU 18 HG 0.01 0.03 0.05 -0.04 1.64 1.69 1sefA1 LEU 18 HD13 0.00 -0.01 0.03 -0.04 0.93 0.91 1sefA1 LEU 18 HD23 0.01 0.01 0.00 -0.04 0.89 0.87 1sefA1 THR 19 H 0.01 0.32 0.26 -0.55 8.28 8.33 1sefA1 THR 19 HA 0.02 0.18 0.79 -0.75 4.39 4.62 1sefA1 THR 19 HB 0.02 -0.03 0.04 -0.04 4.32 4.31 1sefA1 THR 19 HG23 0.02 0.01 -0.32 -0.04 1.22 0.88 1sefA1 SER 20 H 0.02 0.31 0.16 -0.55 8.46 8.41 1sefA1 SER 20 HA 0.02 0.07 0.65 -0.75 4.49 4.48 1sefA1 SER 20 HB2 0.01 0.15 -0.09 -0.04 3.95 3.99 1sefA1 SER 20 HB3 0.02 0.03 -0.04 -0.04 3.93 3.90 1sefA1 ARG 21 H 0.03 0.13 0.11 -0.55 8.46 8.18 1sefA1 ARG 21 HA 0.05 0.27 0.92 -0.75 4.34 4.82 1sefA1 ARG 21 HB2 0.06 0.06 0.19 -0.04 1.90 2.17 1sefA1 ARG 21 HB3 0.06 0.02 0.07 -0.04 1.80 1.91 1sefA1 ARG 21 HG2 0.04 -0.06 0.04 -0.04 1.67 1.65 1sefA1 ARG 21 HG3 0.04 -0.03 -0.01 -0.04 1.67 1.63 1sefA1 ARG 21 HD2 0.05 0.02 -0.00 -0.04 3.22 3.24 1sefA1 ARG 21 HD3 0.04 -0.03 -0.02 -0.04 3.22 3.16 1sefA1 ALA 22 H 0.02 -0.05 -0.27 -0.55 8.40 7.55 1sefA1 ALA 22 HA 0.00 0.17 0.55 -0.75 4.34 4.30 1sefA1 ALA 22 HB3 0.01 -0.01 0.09 -0.04 1.41 1.46 1sefA1 VAL 23 H -0.04 0.52 0.36 -0.55 8.24 8.52 1sefA1 VAL 23 HA -0.03 0.15 0.77 -0.75 4.13 4.27 1sefA1 VAL 23 HB -0.18 -0.11 0.17 -0.04 2.12 1.96 1sefA1 VAL 23 HG13 -0.07 0.01 -0.13 -0.04 0.97 0.74 1sefA1 VAL 23 HG23 -0.02 0.06 -0.17 -0.04 0.95 0.78 1sefA1 ILE 24 H -0.06 0.25 0.07 -0.55 8.25 7.96 1sefA1 ILE 24 HA -0.08 0.14 1.11 -0.75 4.18 4.60 1sefA1 ILE 24 HB -0.04 0.01 0.15 -0.04 1.89 1.97 1sefA1 ILE 24 HG12 -0.02 0.02 -0.06 -0.04 1.49 1.39 1sefA1 ILE 24 HG13 -0.01 0.04 -0.13 -0.04 1.21 1.06 1sefA1 ILE 24 HG23 -0.04 -0.01 -0.10 -0.04 0.93 0.74 1sefA1 ILE 24 HD13 -0.02 -0.07 -0.33 -0.04 0.88 0.41 1sefA1 LYS 25 H -0.21 0.62 0.22 -0.55 8.42 8.50 1sefA1 LYS 25 HA -0.13 0.14 0.92 -0.75 4.32 4.50 1sefA1 LYS 25 HB2 -0.67 -0.00 0.24 -0.04 1.87 1.39 1sefA1 LYS 25 HB3 -0.23 0.05 0.10 -0.04 1.79 1.67 1sefA1 LYS 25 HG2 -0.16 0.07 -0.03 -0.04 1.46 1.29 1sefA1 LYS 25 HG3 -0.37 -0.10 -0.35 -0.04 1.46 0.60 1sefA1 LYS 25 HD2 -0.59 0.00 -0.06 -0.04 1.69 1.01 1sefA1 LYS 25 HD3 -0.14 0.02 -0.01 -0.04 1.68 1.51 1sefA1 LYS 25 HE2 -0.02 0.00 -0.02 -0.04 2.99 2.90 1sefA1 LYS 25 HE3 -0.00 -0.03 -0.06 -0.04 2.99 2.85 1sefA1 LYS 26 H -0.05 0.13 0.01 -0.55 8.42 7.96 1sefA1 LYS 26 HA 0.01 0.12 0.44 -0.75 4.32 4.14 1sefA1 LYS 26 HB2 -0.02 -0.04 0.12 -0.04 1.87 1.88 1sefA1 LYS 26 HB3 -0.01 0.04 -0.08 -0.04 1.79 1.70 1sefA1 LYS 26 HG2 -0.03 -0.02 0.06 -0.04 1.46 1.42 1sefA1 LYS 26 HG3 -0.04 0.17 0.11 -0.04 1.46 1.66 1sefA1 LYS 26 HD2 -0.03 -0.06 0.03 -0.04 1.69 1.59 1sefA1 LYS 26 HD3 -0.04 -0.03 0.03 -0.04 1.68 1.60 1sefA1 LYS 26 HE2 -0.06 0.14 0.03 -0.04 2.99 3.07 1sefA1 LYS 26 HE3 -0.04 -0.06 -0.02 -0.04 2.99 2.83 1sefA1 ASP 27 H 0.11 0.56 0.32 -0.55 8.40 8.85 1sefA1 ASP 27 HA 0.18 -0.02 0.42 -0.75 4.63 4.45 1sefA1 ASP 27 HB2 0.03 0.15 -0.08 -0.04 2.71 2.78 1sefA1 ASP 27 HB3 0.06 -0.01 0.24 -0.04 2.70 2.94 1sefA1 ASN 28 H 0.09 0.22 -0.30 -0.55 8.53 8.00 1sefA1 ASN 28 HA 0.04 0.12 0.79 -0.75 4.76 4.97 1sefA1 ASN 28 HB2 -0.01 0.08 -0.18 -0.04 2.88 2.73 1sefA1 ASN 28 HB3 -0.15 -0.01 0.21 -0.04 2.79 2.79 1sefA1 ASN 28 HD21 0.16 -0.02 -0.01 -0.04 7.03 7.12 1sefA1 ASN 28 HD22 -0.02 -0.02 -0.01 -0.04 7.74 7.66 1sefA1 TYR 29 H -0.22 0.54 0.33 -0.55 8.29 8.39 1sefA1 TYR 29 HA -0.22 0.11 0.51 -0.75 4.56 4.21 1sefA1 TYR 29 HB2 -0.20 0.05 0.21 -0.04 3.06 3.08 1sefA1 TYR 29 HB3 -0.18 0.09 -0.01 -0.04 2.98 2.84 1sefA1 TYR 29 HD2 -0.14 -0.02 -0.30 -0.04 7.15 6.65 1sefA1 TYR 29 HE2 -0.19 0.00 -0.12 -0.04 6.85 6.51 1sefA1 ALA 30 H 0.10 0.53 0.36 -0.55 8.40 8.85 1sefA1 ALA 30 HA -0.06 0.32 0.82 -0.75 4.34 4.67 1sefA1 ALA 30 HB3 0.13 -0.02 -0.01 -0.04 1.41 1.47 1sefA1 ILE 31 H -0.04 0.74 0.40 -0.55 8.25 8.80 1sefA1 ILE 31 HA -0.08 0.22 0.99 -0.75 4.18 4.56 1sefA1 ILE 31 HB -0.13 -0.04 0.28 -0.04 1.89 1.96 1sefA1 ILE 31 HG12 -0.22 0.00 -0.03 -0.04 1.49 1.20 1sefA1 ILE 31 HG13 -0.18 -0.06 -0.19 -0.04 1.21 0.74 1sefA1 ILE 31 HG23 -0.07 -0.01 -0.07 -0.04 0.93 0.74 1sefA1 ILE 31 HD13 -0.51 0.02 -0.05 -0.04 0.88 0.30 1sefA1 ILE 32 H 0.08 0.83 0.23 -0.55 8.25 8.85 1sefA1 ILE 32 HA 0.06 0.18 0.99 -0.75 4.18 4.66 1sefA1 ILE 32 HB 0.28 -0.08 0.18 -0.04 1.89 2.23 1sefA1 ILE 32 HG12 0.21 -0.05 -0.38 -0.04 1.49 1.24 1sefA1 ILE 32 HG13 0.24 -0.02 -0.14 -0.04 1.21 1.24 1sefA1 ILE 32 HG23 0.06 0.03 -0.09 -0.04 0.93 0.89 1sefA1 ILE 32 HD13 0.05 0.04 -0.16 -0.04 0.88 0.77 1sefA1 PRO 33 HA 0.07 0.07 0.51 -0.51 4.44 4.58 1sefA1 PRO 33 HB2 0.05 -0.06 0.02 -0.04 2.28 2.24 1sefA1 PRO 33 HB3 0.05 0.05 0.06 -0.04 2.02 2.14 1sefA1 PRO 33 HG2 0.03 -0.06 -0.22 -0.04 2.03 1.74 1sefA1 PRO 33 HG3 0.02 0.11 -0.11 -0.04 2.03 2.00 1sefA1 PRO 33 HD2 0.03 0.05 0.15 -0.04 3.68 3.87 1sefA1 PRO 33 HD3 0.02 0.33 -0.32 -0.04 3.65 3.64 1sefA1 HIS 34 H 0.18 0.20 0.10 -0.55 8.41 8.34 1sefA1 HIS 34 HA 0.10 0.09 0.42 -0.75 4.63 4.49 1sefA1 HIS 34 HB2 0.10 0.22 0.24 -0.04 3.26 3.77 1sefA1 HIS 34 HB3 0.06 -0.06 0.09 -0.04 3.20 3.25 1sefA1 HIS 34 HD2 0.06 -0.00 -0.15 -0.04 6.97 6.84 1sefA1 HIS 34 HE1 0.09 -0.03 -0.06 -0.04 7.75 7.71 1sefA1 ASP 35 H 0.11 0.01 -0.24 -0.55 8.40 7.73 1sefA1 ASP 35 HA 0.04 0.08 0.32 -0.75 4.63 4.32 1sefA1 ASP 35 HB2 0.05 -0.08 0.02 -0.04 2.71 2.66 1sefA1 ASP 35 HB3 0.03 0.08 0.01 -0.04 2.70 2.78 1sefA1 GLY 36 H 0.01 0.29 -0.40 -0.55 8.43 7.77 1sefA1 GLY 36 HA2 -0.01 0.16 0.69 -0.51 4.01 4.34 1sefA1 GLY 36 HA3 -0.00 -0.07 0.27 -0.51 4.01 3.70 1sefA1 LEU 37 H -0.10 0.36 -0.17 -0.55 8.37 7.91 1sefA1 LEU 37 HA -0.05 0.04 0.45 -0.75 4.35 4.03 1sefA1 LEU 37 HB2 -0.22 0.05 0.04 -0.04 1.64 1.46 1sefA1 LEU 37 HB3 -0.09 -0.02 0.04 -0.04 1.64 1.53 1sefA1 LEU 37 HG -0.06 0.08 0.05 -0.04 1.64 1.66 1sefA1 LEU 37 HD13 -0.04 -0.02 -0.01 -0.04 0.93 0.82 1sefA1 LEU 37 HD23 -0.01 -0.01 -0.09 -0.04 0.89 0.74 1sefA1 VAL 38 H -0.05 0.19 0.22 -0.55 8.24 8.04 1sefA1 VAL 38 HA -0.04 0.17 0.77 -0.75 4.13 4.28 1sefA1 VAL 38 HB -0.03 -0.03 0.11 -0.04 2.12 2.14 1sefA1 VAL 38 HG13 -0.03 0.04 -0.14 -0.04 0.97 0.80 1sefA1 VAL 38 HG23 -0.03 -0.00 -0.15 -0.04 0.95 0.72 1sefA1 GLN 39 H -0.03 0.12 0.12 -0.55 8.47 8.14 1sefA1 GLN 39 HA -0.04 0.14 0.61 -0.75 4.36 4.31 1sefA1 GLN 39 HB2 -0.02 -0.02 0.12 -0.04 2.15 2.20 1sefA1 GLN 39 HB3 -0.03 0.05 0.08 -0.04 2.02 2.07 1sefA1 GLN 39 HG2 -0.01 -0.02 -0.03 -0.04 2.40 2.30 1sefA1 GLN 39 HG3 -0.01 -0.02 0.04 -0.04 2.39 2.36 1sefA1 GLN 39 HE21 0.00 -0.00 0.01 -0.04 6.97 6.93 1sefA1 GLN 39 HE22 -0.00 0.02 0.03 -0.04 7.69 7.69 1sefA1 ASN 40 H -0.06 0.70 0.48 -0.55 8.53 9.10 1sefA1 ASN 40 HA -0.03 0.14 0.87 -0.75 4.76 4.98 1sefA1 ASN 40 HB2 -0.05 0.03 0.13 -0.04 2.88 2.96 1sefA1 ASN 40 HB3 -0.02 0.01 -0.05 -0.04 2.79 2.68 1sefA1 ASN 40 HD21 -0.04 0.02 -0.01 -0.04 7.03 6.96 1sefA1 ASN 40 HD22 -0.03 0.01 0.04 -0.04 7.74 7.72 1sefA1 ALA 41 H -0.02 0.17 0.08 -0.55 8.40 8.09 1sefA1 ALA 41 HA -0.01 0.14 0.69 -0.75 4.34 4.41 1sefA1 ALA 41 HB3 0.00 0.01 0.12 -0.04 1.41 1.49 1sefA1 VAL 42 H -0.04 0.29 0.03 -0.55 8.24 7.98 1sefA1 VAL 42 HA 0.05 0.16 0.64 -0.75 4.13 4.23 1sefA1 VAL 42 HB -0.24 -0.05 0.03 -0.04 2.12 1.82 1sefA1 VAL 42 HG13 0.10 0.04 -0.12 -0.04 0.97 0.94 1sefA1 VAL 42 HG23 -0.09 0.03 -0.19 -0.04 0.95 0.66 1sefA1 PRO 43 HA 0.06 -0.02 0.38 -0.51 4.44 4.36 1sefA1 PRO 43 HB2 0.07 0.06 0.05 -0.04 2.28 2.42 1sefA1 PRO 43 HB3 0.04 0.02 0.07 -0.04 2.02 2.11 1sefA1 PRO 43 HG2 0.05 0.05 0.08 -0.04 2.03 2.17 1sefA1 PRO 43 HG3 0.04 0.05 0.09 -0.04 2.03 2.17 1sefA1 PRO 43 HD2 0.11 0.09 0.17 -0.04 3.68 4.00 1sefA1 PRO 43 HD3 0.06 0.26 0.32 -0.04 3.65 4.26 1sefA1 GLY 44 H 0.03 0.14 0.14 -0.55 8.43 8.20 1sefA1 GLY 44 HA2 -0.04 -0.04 0.39 -0.51 4.01 3.80 1sefA1 GLY 44 HA3 -0.11 0.11 0.58 -0.51 4.01 4.09 1sefA1 PHE 45 H 0.22 0.52 -0.27 -0.55 8.34 8.27 1sefA1 PHE 45 HA -0.13 0.30 0.98 -0.75 4.62 5.02 1sefA1 PHE 45 HB2 -0.13 0.11 0.12 -0.04 3.15 3.21 1sefA1 PHE 45 HB3 -0.24 -0.05 -0.06 -0.04 3.06 2.67 1sefA1 PHE 45 HD2 -0.30 0.11 -0.23 -0.04 7.28 6.82 1sefA1 PHE 45 HE2 -0.19 0.01 -0.18 -0.04 7.38 6.98 1sefA1 PHE 45 HZ -0.97 -0.03 -0.16 -0.04 7.32 6.11 1sefA1 GLU 46 H -0.06 0.70 0.41 -0.55 8.60 9.10 1sefA1 GLU 46 HA 0.00 0.11 0.91 -0.75 4.29 4.55 1sefA1 GLU 46 HB2 -0.02 0.04 0.11 -0.04 2.09 2.19 1sefA1 GLU 46 HB3 -0.00 0.01 0.02 -0.04 1.99 1.97 1sefA1 GLU 46 HG2 0.00 -0.00 -0.05 -0.04 2.34 2.24 1sefA1 GLU 46 HG3 -0.01 -0.02 -0.61 -0.04 2.34 1.66 1sefA1 ASN 47 H 0.01 0.16 0.14 -0.55 8.53 8.30 1sefA1 ASN 47 HA 0.06 0.02 0.30 -0.75 4.76 4.38 1sefA1 ASN 47 HB2 0.03 0.19 -0.12 -0.04 2.88 2.94 1sefA1 ASN 47 HB3 0.08 0.02 0.03 -0.04 2.79 2.87 1sefA1 ASN 47 HD21 0.01 -0.08 -0.07 -0.04 7.03 6.86 1sefA1 ASN 47 HD22 0.02 0.49 -0.17 -0.04 7.74 8.03 1sefA1 VAL 48 H -0.03 0.17 -0.21 -0.55 8.24 7.61 1sefA1 VAL 48 HA -0.27 0.22 0.95 -0.75 4.13 4.28 1sefA1 VAL 48 HB -0.19 -0.04 -0.16 -0.04 2.12 1.68 1sefA1 VAL 48 HG13 -0.54 -0.01 -0.47 -0.04 0.97 -0.09 1sefA1 VAL 48 HG23 -0.80 0.06 -0.26 -0.04 0.95 -0.10 1sefA1 ASP 49 H -0.23 0.57 0.24 -0.55 8.40 8.43 1sefA1 ASP 49 HA -0.03 0.12 0.77 -0.75 4.63 4.74 1sefA1 ASP 49 HB2 -0.03 -0.03 0.24 -0.04 2.71 2.85 1sefA1 ASP 49 HB3 0.02 0.04 0.02 -0.04 2.70 2.73 1sefA1 ILE 50 H -0.12 0.29 0.21 -0.55 8.25 8.08 1sefA1 ILE 50 HA -0.13 0.29 1.12 -0.75 4.18 4.71 1sefA1 ILE 50 HB -0.44 -0.05 -0.25 -0.04 1.89 1.11 1sefA1 ILE 50 HG12 -0.15 -0.02 -0.41 -0.04 1.49 0.86 1sefA1 ILE 50 HG13 -0.20 0.07 -0.14 -0.04 1.21 0.90 1sefA1 ILE 50 HG23 -0.39 0.03 0.02 -0.04 0.93 0.55 1sefA1 ILE 50 HD13 -0.98 -0.02 -0.20 -0.04 0.88 -0.36 1sefA1 SER 51 H -0.05 0.62 0.36 -0.55 8.46 8.84 1sefA1 SER 51 HA -0.06 0.14 1.08 -0.75 4.49 4.90 1sefA1 SER 51 HB2 -0.04 -0.06 0.11 -0.04 3.95 3.92 1sefA1 SER 51 HB3 -0.06 0.07 0.05 -0.04 3.93 3.95 1sefA1 ILE 52 H -0.07 0.16 0.16 -0.55 8.25 7.95 1sefA1 ILE 52 HA -0.30 0.09 0.66 -0.75 4.18 3.87 1sefA1 ILE 52 HB -0.13 -0.01 0.14 -0.04 1.89 1.85 1sefA1 ILE 52 HG12 -0.05 0.03 -0.08 -0.04 1.49 1.35 1sefA1 ILE 52 HG13 -0.00 -0.07 -0.05 -0.04 1.21 1.05 1sefA1 ILE 52 HG23 -0.32 0.04 -0.16 -0.04 0.93 0.44 1sefA1 ILE 52 HD13 -0.02 0.00 -0.05 -0.04 0.88 0.78 1sefA1 LEU 53 H -0.36 0.61 0.32 -0.55 8.37 8.39 1sefA1 LEU 53 HA -0.25 0.18 0.78 -0.75 4.35 4.31 1sefA1 LEU 53 HB2 -0.55 -0.04 0.03 -0.04 1.64 1.05 1sefA1 LEU 53 HB3 -1.36 -0.04 0.03 -0.04 1.64 0.24 1sefA1 LEU 53 HG -0.17 0.06 -0.22 -0.04 1.64 1.27 1sefA1 LEU 53 HD13 -0.01 -0.01 -0.17 -0.04 0.93 0.69 1sefA1 LEU 53 HD23 -0.06 0.02 -0.10 -0.04 0.89 0.71 1sefA1 GLY 54 H -0.41 0.05 0.09 -0.55 8.43 7.61 1sefA1 GLY 54 HA2 -0.17 0.06 0.44 -0.51 4.01 3.83 1sefA1 GLY 54 HA3 0.07 -0.01 0.29 -0.51 4.01 3.85 1sefA1 SER 55 H -0.44 0.15 0.28 -0.55 8.46 7.91 1sefA1 SER 55 HA -0.34 0.44 0.67 -0.75 4.49 4.51 1sefA1 SER 55 HB2 -0.20 0.03 0.17 -0.04 3.95 3.91 1sefA1 SER 55 HB3 -0.25 0.17 -0.23 -0.04 3.93 3.57 1sefA1 PRO 56 HA -0.20 0.34 0.55 -0.51 4.44 4.62 1sefA1 PRO 56 HB2 -0.10 -0.02 0.09 -0.04 2.28 2.21 1sefA1 PRO 56 HB3 -0.09 0.06 0.11 -0.04 2.02 2.05 1sefA1 PRO 56 HG2 -0.09 0.03 0.06 -0.04 2.03 1.99 1sefA1 PRO 56 HG3 -0.13 0.10 0.13 -0.04 2.03 2.08 1sefA1 PRO 56 HD2 -0.15 0.07 0.20 -0.04 3.68 3.76 1sefA1 PRO 56 HD3 -0.20 0.26 0.17 -0.04 3.65 3.84 1sefA1 LYS 57 H -0.14 0.13 -0.22 -0.55 8.42 7.63 1sefA1 LYS 57 HA -0.09 0.14 0.42 -0.75 4.32 4.03 1sefA1 LYS 57 HB2 -0.11 -0.01 0.02 -0.04 1.87 1.74 1sefA1 LYS 57 HB3 -0.08 0.04 0.06 -0.04 1.79 1.77 1sefA1 LYS 57 HG2 -0.06 0.04 0.01 -0.04 1.46 1.41 1sefA1 LYS 57 HG3 -0.08 -0.04 0.02 -0.04 1.46 1.32 1sefA1 LYS 57 HD2 -0.06 0.01 -0.00 -0.04 1.69 1.59 1sefA1 LYS 57 HD3 -0.05 0.01 0.01 -0.04 1.68 1.61 1sefA1 LYS 57 HE2 -0.04 0.01 -0.00 -0.04 2.99 2.91 1sefA1 LYS 57 HE3 -0.05 -0.00 -0.01 -0.04 2.99 2.89 1sefA1 LEU 58 H -0.24 0.40 -0.29 -0.55 8.37 7.69 1sefA1 LEU 58 HA -0.12 0.13 0.66 -0.75 4.35 4.27 1sefA1 LEU 58 HB2 -0.30 -0.02 0.16 -0.04 1.64 1.44 1sefA1 LEU 58 HB3 -0.63 -0.07 -0.03 -0.04 1.64 0.87 1sefA1 LEU 58 HG -0.11 0.08 -0.03 -0.04 1.64 1.53 1sefA1 LEU 58 HD13 -0.15 -0.02 -0.09 -0.04 0.93 0.63 1sefA1 LEU 58 HD23 -0.01 0.00 -0.02 -0.04 0.89 0.82 1sefA1 GLY 59 H -0.24 0.27 -0.09 -0.55 8.43 7.83 1sefA1 GLY 59 HA2 -0.04 0.13 0.31 -0.51 4.01 3.90 1sefA1 GLY 59 HA3 0.06 0.02 0.90 -0.51 4.01 4.48 1sefA1 ALA 60 H -0.55 0.19 0.05 -0.55 8.40 7.54 1sefA1 ALA 60 HA -0.12 0.14 0.58 -0.75 4.34 4.18 1sefA1 ALA 60 HB3 -1.44 -0.01 -0.11 -0.04 1.41 -0.19 1sefA1 THR 61 H -0.02 0.14 0.02 -0.55 8.28 7.87 1sefA1 THR 61 HA -0.07 0.20 0.77 -0.75 4.39 4.54 1sefA1 THR 61 HB 0.07 0.03 0.19 -0.04 4.32 4.56 1sefA1 THR 61 HG23 0.06 0.02 -0.02 -0.04 1.22 1.24 1sefA1 PHE 62 H -0.46 0.37 -0.55 -0.55 8.34 7.15 1sefA1 PHE 62 HA -0.12 0.11 0.48 -0.75 4.62 4.33 1sefA1 PHE 62 HB2 -0.49 0.14 0.10 -0.04 3.15 2.86 1sefA1 PHE 62 HB3 -0.01 0.11 -0.06 -0.04 3.06 3.06 1sefA1 PHE 62 HD2 0.08 0.06 -0.50 -0.04 7.28 6.87 1sefA1 PHE 62 HE2 0.35 -0.02 -0.22 -0.04 7.38 7.46 1sefA1 PHE 62 HZ 0.52 0.08 -0.31 -0.04 7.32 7.57 1sefA1 VAL 63 H -0.06 0.63 0.28 -0.55 8.24 8.54 1sefA1 VAL 63 HA -0.19 0.37 0.88 -0.75 4.13 4.43 1sefA1 VAL 63 HB -0.05 -0.04 0.06 -0.04 2.12 2.04 1sefA1 VAL 63 HG13 -0.57 0.02 -0.05 -0.04 0.97 0.33 1sefA1 VAL 63 HG23 -0.12 -0.02 -0.15 -0.04 0.95 0.62 1sefA1 ASP 64 H -0.16 0.47 0.25 -0.55 8.40 8.41 1sefA1 ASP 64 HA 0.03 0.27 1.02 -0.75 4.63 5.20 1sefA1 ASP 64 HB2 -0.30 0.14 0.22 -0.04 2.71 2.72 1sefA1 ASP 64 HB3 0.32 -0.05 0.04 -0.04 2.70 2.97 1sefA1 TYR 65 H -0.14 0.74 0.43 -0.55 8.29 8.77 1sefA1 TYR 65 HA -0.15 0.17 1.05 -0.75 4.56 4.87 1sefA1 TYR 65 HB2 -0.21 -0.10 -0.14 -0.04 3.06 2.57 1sefA1 TYR 65 HB3 -0.20 0.10 -0.03 -0.04 2.98 2.81 1sefA1 TYR 65 HD2 -0.12 0.04 -0.32 -0.04 7.15 6.71 1sefA1 TYR 65 HE2 0.09 0.04 -0.25 -0.04 6.85 6.69 1sefA1 ILE 66 H 0.01 0.57 0.35 -0.55 8.25 8.62 1sefA1 ILE 66 HA 0.01 0.19 1.02 -0.75 4.18 4.64 1sefA1 ILE 66 HB -0.06 -0.02 -0.02 -0.04 1.89 1.75 1sefA1 ILE 66 HG12 -0.38 0.01 0.07 -0.04 1.49 1.15 1sefA1 ILE 66 HG13 -0.17 0.01 -0.02 -0.04 1.21 0.99 1sefA1 ILE 66 HG23 0.05 0.02 0.07 -0.04 0.93 1.03 1sefA1 ILE 66 HD13 0.07 0.02 -0.16 -0.04 0.88 0.77 1sefA1 ALA 67 H 0.02 0.65 0.38 -0.55 8.40 8.91 1sefA1 ALA 67 HA -0.05 0.32 1.08 -0.75 4.34 4.94 1sefA1 ALA 67 HB3 -0.08 -0.02 -0.15 -0.04 1.41 1.12 1sefA1 THR 68 H -0.09 0.76 0.31 -0.55 8.28 8.71 1sefA1 THR 68 HA 0.03 0.21 1.01 -0.75 4.39 4.88 1sefA1 THR 68 HB -0.16 -0.07 0.21 -0.04 4.32 4.26 1sefA1 THR 68 HG23 -0.10 0.00 -0.17 -0.04 1.22 0.91 1sefA1 PHE 69 H 0.27 0.73 0.29 -0.55 8.34 9.08 1sefA1 PHE 69 HA -0.12 0.06 0.75 -0.75 4.62 4.56 1sefA1 PHE 69 HB2 -0.06 0.02 0.26 -0.04 3.15 3.33 1sefA1 PHE 69 HB3 -0.04 0.10 0.07 -0.04 3.06 3.15 1sefA1 PHE 69 HD2 -0.04 0.08 -0.26 -0.04 7.28 7.01 1sefA1 PHE 69 HE2 -0.04 -0.04 -0.32 -0.04 7.38 6.94 1sefA1 PHE 69 HZ 0.04 -0.02 -0.24 -0.04 7.32 7.06 1sefA1 HIS 70 H -0.06 0.60 0.41 -0.55 8.41 8.81 1sefA1 HIS 70 HA 0.06 0.06 0.71 -0.75 4.63 4.71 1sefA1 HIS 70 HB2 0.01 0.17 0.12 -0.04 3.26 3.51 1sefA1 HIS 70 HB3 0.02 -0.12 0.20 -0.04 3.20 3.26 1sefA1 HIS 70 HD2 -0.02 -0.04 -0.28 -0.04 6.97 6.59 1sefA1 HIS 70 HE1 0.03 -0.01 -0.04 -0.04 7.75 7.68 1sefA1 LYS 71 H 0.15 0.05 0.16 -0.55 8.42 8.23 1sefA1 LYS 71 HA 0.08 0.13 0.54 -0.75 4.32 4.31 1sefA1 LYS 71 HB2 0.05 0.12 0.23 -0.04 1.87 2.23 1sefA1 LYS 71 HB3 0.05 -0.06 0.17 -0.04 1.79 1.91 1sefA1 LYS 71 HG2 0.04 0.03 -0.19 -0.04 1.46 1.29 1sefA1 LYS 71 HG3 0.04 -0.03 0.10 -0.04 1.46 1.53 1sefA1 LYS 71 HD2 0.02 -0.02 0.03 -0.04 1.69 1.68 1sefA1 LYS 71 HD3 0.02 -0.01 0.00 -0.04 1.68 1.65 1sefA1 LYS 71 HE2 0.02 0.02 -0.04 -0.04 2.99 2.95 1sefA1 LYS 71 HE3 0.02 -0.02 -0.01 -0.04 2.99 2.94 1sefA1 ASN 72 H 0.06 0.18 0.25 -0.55 8.53 8.48 1sefA1 ASN 72 HA 0.05 0.02 0.34 -0.75 4.76 4.41 1sefA1 ASN 72 HB2 0.04 0.27 0.05 -0.04 2.88 3.20 1sefA1 ASN 72 HB3 0.03 -0.04 0.18 -0.04 2.79 2.92 1sefA1 ASN 72 HD21 0.02 -0.03 -0.05 -0.04 7.03 6.92 1sefA1 ASN 72 HD22 0.02 0.02 -0.07 -0.04 7.74 7.66 1sefA1 GLY 73 H 0.12 0.45 -0.11 -0.55 8.43 8.35 1sefA1 GLY 73 HA2 0.01 0.29 0.63 -0.51 4.01 4.43 1sefA1 GLY 73 HA3 0.07 -0.07 0.36 -0.51 4.01 3.86 1sefA1 GLN 74 H -0.06 0.54 0.36 -0.55 8.47 8.77 1sefA1 GLN 74 HA 0.30 -0.04 0.29 -0.75 4.36 4.16 1sefA1 GLN 74 HB2 0.04 0.14 0.16 -0.04 2.15 2.45 1sefA1 GLN 74 HB3 0.08 0.04 0.05 -0.04 2.02 2.16 1sefA1 GLN 74 HG2 0.02 0.17 -0.16 -0.04 2.40 2.39 1sefA1 GLN 74 HG3 -0.01 -0.10 -0.15 -0.04 2.39 2.10 1sefA1 GLN 74 HE21 0.02 -0.06 -0.06 -0.04 6.97 6.83 1sefA1 GLN 74 HE22 0.04 0.03 -0.16 -0.04 7.69 7.56 1sefA1 GLN 75 H -0.03 0.55 0.25 -0.55 8.47 8.70 1sefA1 GLN 75 HA -0.53 0.39 0.75 -0.75 4.36 4.21 1sefA1 GLN 75 HB2 -0.61 -0.03 -0.05 -0.04 2.15 1.43 1sefA1 GLN 75 HB3 -0.33 -0.16 0.22 -0.04 2.02 1.71 1sefA1 GLN 75 HG2 -2.24 0.07 -0.18 -0.04 2.40 0.00 1sefA1 GLN 75 HG3 -0.92 -0.01 -0.08 -0.04 2.39 1.34 1sefA1 GLN 75 HE21 -0.13 0.01 -0.21 -0.04 6.97 6.60 1sefA1 GLN 75 HE22 -0.29 0.25 -0.04 -0.04 7.69 7.57 1sefA1 THR 76 H -0.12 0.54 0.25 -0.55 8.28 8.40 1sefA1 THR 76 HA 0.12 0.22 1.00 -0.75 4.39 4.97 1sefA1 THR 76 HB 0.03 0.01 0.07 -0.04 4.32 4.40 1sefA1 THR 76 HG23 -0.00 0.01 -0.13 -0.04 1.22 1.06 1sefA1 THR 77 H -0.07 0.06 0.05 -0.55 8.28 7.77 1sefA1 THR 77 HA 0.11 0.23 0.81 -0.75 4.39 4.79 1sefA1 THR 77 HB 0.01 0.07 0.07 -0.04 4.32 4.43 1sefA1 THR 77 HG23 0.01 -0.02 -0.04 -0.04 1.22 1.13 1sefA1 GLY 78 H -0.28 -0.03 -0.33 -0.55 8.43 7.25 1sefA1 GLY 78 HA2 -1.10 -0.03 0.02 -0.51 4.01 2.40 1sefA1 GLY 78 HA3 -0.46 0.20 0.60 -0.51 4.01 3.83 1sefA1 PHE 79 H -0.18 0.71 0.22 -0.55 8.34 8.54 1sefA1 PHE 79 HA -0.15 0.12 0.40 -0.75 4.62 4.24 1sefA1 PHE 79 HB2 -0.22 0.03 0.10 -0.04 3.15 3.02 1sefA1 PHE 79 HB3 -0.18 -0.21 0.21 -0.04 3.06 2.84 1sefA1 PHE 79 HD2 -0.06 -0.00 -0.07 -0.04 7.28 7.10 1sefA1 PHE 79 HE2 -0.16 0.01 -0.15 -0.04 7.38 7.05 1sefA1 PHE 79 HZ -0.34 -0.02 -0.26 -0.04 7.32 6.65 1sefA1 GLY 80 H -0.09 -0.16 0.06 -0.55 8.43 7.69 1sefA1 GLY 80 HA2 -0.38 0.14 0.42 -0.51 4.01 3.68 1sefA1 GLY 80 HA3 -0.21 0.01 0.30 -0.51 4.01 3.60 1sefA1 GLY 81 H -0.06 0.51 0.11 -0.55 8.43 8.44 1sefA1 GLY 81 HA2 -0.02 0.02 -0.10 -0.51 4.01 3.41 1sefA1 GLY 81 HA3 -0.03 0.10 0.35 -0.51 4.01 3.93 1sefA1 ASP 82 H -0.00 0.13 0.13 -0.55 8.40 8.10 1sefA1 ASP 82 HA 0.00 -0.02 0.38 -0.75 4.63 4.24 1sefA1 ASP 82 HB2 -0.02 0.16 -0.12 -0.04 2.71 2.70 1sefA1 ASP 82 HB3 -0.00 -0.03 0.20 -0.04 2.70 2.83 1sefA1 GLY 83 H 0.01 0.50 -0.07 -0.55 8.43 8.32 1sefA1 GLY 83 HA2 0.06 -0.06 0.33 -0.51 4.01 3.83 1sefA1 GLY 83 HA3 0.04 0.18 0.75 -0.51 4.01 4.46 1sefA1 ILE 84 H -0.01 0.58 -0.50 -0.55 8.25 7.78 1sefA1 ILE 84 HA 0.04 0.11 0.91 -0.75 4.18 4.49 1sefA1 ILE 84 HB -0.09 0.14 0.01 -0.04 1.89 1.92 1sefA1 ILE 84 HG12 -0.01 -0.09 -0.20 -0.04 1.49 1.15 1sefA1 ILE 84 HG13 -0.02 0.09 -0.21 -0.04 1.21 1.03 1sefA1 ILE 84 HG23 -0.11 -0.02 -0.28 -0.04 0.93 0.48 1sefA1 ILE 84 HD13 -0.06 0.00 -0.10 -0.04 0.88 0.68 1sefA1 GLN 85 H 0.10 0.56 0.33 -0.55 8.47 8.91 1sefA1 GLN 85 HA -0.02 0.15 0.40 -0.75 4.36 4.13 1sefA1 GLN 85 HB2 0.04 0.14 0.10 -0.04 2.15 2.38 1sefA1 GLN 85 HB3 0.15 -0.08 0.07 -0.04 2.02 2.11 1sefA1 GLN 85 HG2 0.22 0.30 0.17 -0.04 2.40 3.05 1sefA1 GLN 85 HG3 0.37 -0.05 -0.24 -0.04 2.39 2.44 1sefA1 GLN 85 HE21 0.55 -0.08 -0.04 -0.04 6.97 7.37 1sefA1 GLN 85 HE22 0.76 0.03 -0.06 -0.04 7.69 8.38 1sefA1 THR 86 H -0.10 0.53 0.30 -0.55 8.28 8.46 1sefA1 THR 86 HA 0.13 0.32 1.14 -0.75 4.39 5.23 1sefA1 THR 86 HB 0.18 0.01 0.08 -0.04 4.32 4.55 1sefA1 THR 86 HG23 -0.25 -0.01 -0.24 -0.04 1.22 0.68 1sefA1 LEU 87 H 0.25 0.60 0.36 -0.55 8.37 9.03 1sefA1 LEU 87 HA 0.14 0.36 0.97 -0.75 4.35 5.07 1sefA1 LEU 87 HB2 0.32 0.01 -0.25 -0.04 1.64 1.68 1sefA1 LEU 87 HB3 0.19 -0.06 -0.05 -0.04 1.64 1.68 1sefA1 LEU 87 HG 0.25 0.08 -0.14 -0.04 1.64 1.78 1sefA1 LEU 87 HD13 0.01 -0.02 -0.19 -0.04 0.93 0.69 1sefA1 LEU 87 HD23 0.12 -0.00 -0.44 -0.04 0.89 0.53 1sefA1 VAL 88 H 0.08 0.51 0.35 -0.55 8.24 8.63 1sefA1 VAL 88 HA 0.06 0.32 1.10 -0.75 4.13 4.86 1sefA1 VAL 88 HB -0.08 -0.02 -0.07 -0.04 2.12 1.90 1sefA1 VAL 88 HG13 -0.10 0.01 -0.02 -0.04 0.97 0.82 1sefA1 VAL 88 HG23 -0.09 0.00 -0.20 -0.04 0.95 0.63 1sefA1 TYR 89 H 0.19 0.63 0.33 -0.55 8.29 8.89 1sefA1 TYR 89 HA 0.09 0.26 0.99 -0.75 4.56 5.14 1sefA1 TYR 89 HB2 0.07 -0.00 -0.13 -0.04 3.06 2.96 1sefA1 TYR 89 HB3 0.18 -0.04 0.10 -0.04 2.98 3.18 1sefA1 TYR 89 HD2 0.02 -0.05 -0.22 -0.04 7.15 6.86 1sefA1 TYR 89 HE2 -0.08 0.01 -0.12 -0.04 6.85 6.61 1sefA1 VAL 90 H -0.52 0.75 0.20 -0.55 8.24 8.12 1sefA1 VAL 90 HA -0.19 0.12 0.78 -0.75 4.13 4.08 1sefA1 VAL 90 HB -0.30 0.05 -0.02 -0.04 2.12 1.81 1sefA1 VAL 90 HG13 -0.15 0.00 -0.58 -0.04 0.97 0.20 1sefA1 VAL 90 HG23 -0.18 0.01 -0.27 -0.04 0.95 0.47 1sefA1 ILE 91 H -0.05 0.52 0.37 -0.55 8.25 8.54 1sefA1 ILE 91 HA 0.08 0.04 0.51 -0.75 4.18 4.06 1sefA1 ILE 91 HB 0.07 0.00 0.07 -0.04 1.89 1.99 1sefA1 ILE 91 HG12 0.18 0.00 -0.06 -0.04 1.49 1.57 1sefA1 ILE 91 HG13 0.16 0.00 -0.12 -0.04 1.21 1.21 1sefA1 ILE 91 HG23 0.14 -0.01 -0.06 -0.04 0.93 0.95 1sefA1 ILE 91 HD13 0.40 -0.00 -0.08 -0.04 0.88 1.15 1sefA1 ASP 92 H -0.04 0.48 0.23 -0.55 8.40 8.52 1sefA1 ASP 92 HA -0.02 0.10 0.66 -0.75 4.63 4.61 1sefA1 ASP 92 HB2 0.02 0.13 -0.15 -0.04 2.71 2.66 1sefA1 ASP 92 HB3 0.01 -0.09 0.05 -0.04 2.70 2.63 1sefA1 GLY 93 H -0.02 0.14 0.19 -0.55 8.43 8.19 1sefA1 GLY 93 HA2 -0.02 0.06 0.34 -0.51 4.01 3.88 1sefA1 GLY 93 HA3 -0.03 0.18 0.91 -0.51 4.01 4.56 1sefA1 ARG 94 H -0.05 0.25 0.17 -0.55 8.46 8.28 1sefA1 ARG 94 HA -0.07 0.37 0.98 -0.75 4.34 4.86 1sefA1 ARG 94 HB2 -0.03 -0.12 -0.06 -0.04 1.90 1.65 1sefA1 ARG 94 HB3 -0.04 0.08 -0.04 -0.04 1.80 1.76 1sefA1 ARG 94 HG2 -0.03 0.07 -0.08 -0.04 1.67 1.59 1sefA1 ARG 94 HG3 -0.02 -0.15 -0.39 -0.04 1.67 1.07 1sefA1 ARG 94 HD2 -0.01 -0.02 -0.13 -0.04 3.22 3.02 1sefA1 ARG 94 HD3 -0.02 0.06 -0.09 -0.04 3.22 3.13 1sefA1 LEU 95 H -0.10 0.72 0.31 -0.55 8.37 8.76 1sefA1 LEU 95 HA -0.17 0.15 1.09 -0.75 4.35 4.67 1sefA1 LEU 95 HB2 -0.23 -0.04 -0.26 -0.04 1.64 1.07 1sefA1 LEU 95 HB3 -0.18 -0.03 -0.14 -0.04 1.64 1.25 1sefA1 LEU 95 HG -0.62 -0.01 -0.17 -0.04 1.64 0.80 1sefA1 LEU 95 HD13 -0.30 -0.02 -0.25 -0.04 0.93 0.32 1sefA1 LEU 95 HD23 -0.33 0.10 -0.08 -0.04 0.89 0.53 1sefA1 ARG 96 H -0.11 0.80 0.33 -0.55 8.46 8.93 1sefA1 ARG 96 HA -0.02 0.28 1.09 -0.75 4.34 4.93 1sefA1 ARG 96 HB2 -0.03 -0.02 -0.05 -0.04 1.90 1.76 1sefA1 ARG 96 HB3 -0.02 -0.01 0.09 -0.04 1.80 1.82 1sefA1 ARG 96 HG2 0.01 -0.02 -0.24 -0.04 1.67 1.38 1sefA1 ARG 96 HG3 -0.00 0.00 -0.09 -0.04 1.67 1.54 1sefA1 ARG 96 HD2 -0.00 -0.01 -0.15 -0.04 3.22 3.02 1sefA1 ARG 96 HD3 -0.00 -0.03 -0.14 -0.04 3.22 3.01 1sefA1 VAL 97 H 0.04 0.66 0.34 -0.55 8.24 8.73 1sefA1 VAL 97 HA -0.02 0.36 1.12 -0.75 4.13 4.83 1sefA1 VAL 97 HB -0.16 0.01 -0.01 -0.04 2.12 1.91 1sefA1 VAL 97 HG13 -0.13 -0.01 -0.27 -0.04 0.97 0.52 1sefA1 VAL 97 HG23 0.10 0.01 -0.06 -0.04 0.95 0.95 1sefA1 SER 98 H 0.15 0.63 0.37 -0.55 8.46 9.06 1sefA1 SER 98 HA 0.29 0.29 1.01 -0.75 4.49 5.31 1sefA1 SER 98 HB2 0.09 0.04 -0.21 -0.04 3.95 3.83 1sefA1 SER 98 HB3 0.13 0.05 -0.08 -0.04 3.93 3.99 1sefA1 ASP 99 H 0.20 0.39 0.28 -0.55 8.40 8.72 1sefA1 ASP 99 HA 0.49 0.48 0.96 -0.75 4.63 5.80 1sefA1 ASP 99 HB2 -0.03 0.02 0.21 -0.04 2.71 2.87 1sefA1 ASP 99 HB3 -0.34 0.01 0.05 -0.04 2.70 2.39 1sefA1 GLY 100 H 0.09 0.06 -0.17 -0.55 8.43 7.87 1sefA1 GLY 100 HA2 -0.16 0.05 0.23 -0.51 4.01 3.62 1sefA1 GLY 100 HA3 -0.05 0.24 0.71 -0.51 4.01 4.40 1sefA1 GLN 101 H 0.02 -0.10 -0.29 -0.55 8.47 7.56 1sefA1 GLN 101 HA -0.02 0.26 0.91 -0.75 4.36 4.75 1sefA1 GLN 101 HB2 -0.01 0.06 -0.10 -0.04 2.15 2.05 1sefA1 GLN 101 HB3 -0.01 -0.08 0.05 -0.04 2.02 1.94 1sefA1 GLN 101 HG2 -0.02 -0.02 -0.10 -0.04 2.40 2.22 1sefA1 GLN 101 HG3 -0.02 0.02 0.00 -0.04 2.39 2.35 1sefA1 GLN 101 HE21 -0.01 -0.00 -0.00 -0.04 6.97 6.91 1sefA1 GLN 101 HE22 -0.02 0.00 0.02 -0.04 7.69 7.65 1sefA1 GLU 102 H 0.01 -0.00 0.15 -0.55 8.60 8.22 1sefA1 GLU 102 HA -0.03 0.25 0.96 -0.75 4.29 4.71 1sefA1 GLU 102 HB2 -0.03 0.09 0.08 -0.04 2.09 2.19 1sefA1 GLU 102 HB3 -0.00 -0.03 0.02 -0.04 1.99 1.94 1sefA1 GLU 102 HG2 0.06 -0.13 0.00 -0.04 2.34 2.24 1sefA1 GLU 102 HG3 0.15 0.09 -0.35 -0.04 2.34 2.18 1sefA1 THR 103 H -0.10 0.25 0.18 -0.55 8.28 8.07 1sefA1 THR 103 HA 0.12 0.26 1.15 -0.75 4.39 5.17 1sefA1 THR 103 HB -0.04 -0.00 -0.01 -0.04 4.32 4.23 1sefA1 THR 103 HG23 0.02 0.02 -0.20 -0.04 1.22 1.01 1sefA1 HIS 104 H 0.17 0.75 0.39 -0.55 8.41 9.17 1sefA1 HIS 104 HA 0.00 0.17 0.96 -0.75 4.63 5.01 1sefA1 HIS 104 HB2 0.04 -0.03 0.02 -0.04 3.26 3.26 1sefA1 HIS 104 HB3 -0.01 0.06 -0.06 -0.04 3.20 3.14 1sefA1 HIS 104 HD2 0.11 -0.00 -0.34 -0.04 6.97 6.70 1sefA1 HIS 104 HE1 0.01 0.01 -0.05 -0.04 7.75 7.68 1sefA1 GLU 105 H 0.04 0.21 0.16 -0.55 8.60 8.47 1sefA1 GLU 105 HA -0.01 0.20 0.88 -0.75 4.29 4.61 1sefA1 GLU 105 HB2 -0.01 -0.03 0.14 -0.04 2.09 2.16 1sefA1 GLU 105 HB3 -0.01 0.01 -0.02 -0.04 1.99 1.93 1sefA1 GLU 105 HG2 -0.01 -0.01 -0.08 -0.04 2.34 2.20 1sefA1 GLU 105 HG3 -0.01 -0.00 -0.03 -0.04 2.34 2.25 1sefA1 LEU 106 H -0.05 0.88 0.37 -0.55 8.37 9.03 1sefA1 LEU 106 HA -0.05 0.18 1.04 -0.75 4.35 4.76 1sefA1 LEU 106 HB2 -0.11 -0.06 -0.01 -0.04 1.64 1.42 1sefA1 LEU 106 HB3 -0.11 0.02 -0.05 -0.04 1.64 1.45 1sefA1 LEU 106 HG -0.03 0.01 -0.33 -0.04 1.64 1.24 1sefA1 LEU 106 HD13 -0.09 -0.01 -0.35 -0.04 0.93 0.43 1sefA1 LEU 106 HD23 -0.08 0.04 -0.16 -0.04 0.89 0.64 1sefA1 GLU 107 H -0.07 0.14 0.16 -0.55 8.60 8.29 1sefA1 GLU 107 HA -0.06 0.26 0.93 -0.75 4.29 4.66 1sefA1 GLU 107 HB2 -0.03 0.03 0.04 -0.04 2.09 2.09 1sefA1 GLU 107 HB3 -0.01 -0.03 0.18 -0.04 1.99 2.09 1sefA1 GLU 107 HG2 -0.02 0.02 -0.06 -0.04 2.34 2.25 1sefA1 GLU 107 HG3 -0.02 -0.03 -0.15 -0.04 2.34 2.10 1sefA1 ALA 108 H -0.05 0.15 0.18 -0.55 8.40 8.13 1sefA1 ALA 108 HA -0.18 0.09 0.18 -0.75 4.34 3.68 1sefA1 ALA 108 HB3 -0.01 0.00 0.12 -0.04 1.41 1.48 1sefA1 GLY 109 H -0.47 0.79 0.36 -0.55 8.43 8.56 1sefA1 GLY 109 HA2 -0.19 0.01 0.40 -0.51 4.01 3.72 1sefA1 GLY 109 HA3 -0.54 0.07 0.76 -0.51 4.01 3.79 1sefA1 GLY 110 H -0.27 0.60 -0.03 -0.55 8.43 8.18 1sefA1 GLY 110 HA2 -0.08 0.17 0.94 -0.51 4.01 4.52 1sefA1 GLY 110 HA3 -0.14 -0.04 0.42 -0.51 4.01 3.75 1sefA1 TYR 111 H -0.30 0.62 0.42 -0.55 8.29 8.48 1sefA1 TYR 111 HA -0.05 0.16 0.74 -0.75 4.56 4.66 1sefA1 TYR 111 HB2 0.09 0.09 0.10 -0.04 3.06 3.30 1sefA1 TYR 111 HB3 0.20 -0.02 -0.19 -0.04 2.98 2.94 1sefA1 TYR 111 HD2 0.04 0.04 -0.31 -0.04 7.15 6.89 1sefA1 TYR 111 HE2 -0.02 0.04 -0.29 -0.04 6.85 6.54 1sefA1 ALA 112 H 0.15 0.47 0.33 -0.55 8.40 8.80 1sefA1 ALA 112 HA -0.00 0.26 1.00 -0.75 4.34 4.84 1sefA1 ALA 112 HB3 -0.01 -0.01 -0.06 -0.04 1.41 1.29 1sefA1 TYR 113 H 0.29 0.91 0.41 -0.55 8.29 9.34 1sefA1 TYR 113 HA 0.17 0.28 1.15 -0.75 4.56 5.41 1sefA1 TYR 113 HB2 0.11 -0.04 0.02 -0.04 3.06 3.11 1sefA1 TYR 113 HB3 0.13 0.00 0.24 -0.04 2.98 3.30 1sefA1 TYR 113 HD2 0.14 -0.07 -0.10 -0.04 7.15 7.08 1sefA1 TYR 113 HE2 0.19 -0.05 -0.25 -0.04 6.85 6.70 1sefA1 PHE 114 H -0.14 0.71 0.30 -0.55 8.34 8.66 1sefA1 PHE 114 HA -0.20 0.06 0.92 -0.75 4.62 4.65 1sefA1 PHE 114 HB2 -0.12 -0.04 0.05 -0.04 3.15 3.00 1sefA1 PHE 114 HB3 -0.12 0.18 -0.06 -0.04 3.06 3.02 1sefA1 PHE 114 HD2 -0.03 0.03 -0.74 -0.04 7.28 6.50 1sefA1 PHE 114 HE2 0.02 0.09 -0.29 -0.04 7.38 7.16 1sefA1 PHE 114 HZ 0.07 -0.03 -0.34 -0.04 7.32 6.98 1sefA1 THR 115 H -0.14 0.06 0.11 -0.55 8.28 7.76 1sefA1 THR 115 HA -0.14 0.17 0.37 -0.75 4.39 4.03 1sefA1 THR 115 HB -0.08 0.09 0.06 -0.04 4.32 4.35 1sefA1 THR 115 HG23 0.06 0.04 -0.23 -0.04 1.22 1.05 1sefA1 PRO 116 HA -0.01 0.28 -0.18 -0.51 4.44 4.02 1sefA1 PRO 116 HB2 0.03 -0.05 -0.12 -0.04 2.28 2.10 1sefA1 PRO 116 HB3 0.09 0.10 -0.19 -0.04 2.02 1.98 1sefA1 PRO 116 HG2 -0.14 0.02 -0.02 -0.04 2.03 1.85 1sefA1 PRO 116 HG3 -0.33 0.10 0.03 -0.04 2.03 1.80 1sefA1 PRO 116 HD2 -0.16 0.10 0.17 -0.04 3.68 3.75 1sefA1 PRO 116 HD3 -0.06 0.15 0.14 -0.04 3.65 3.84 1sefA1 GLU 117 H -0.04 -0.01 -0.64 -0.55 8.60 7.36 1sefA1 GLU 117 HA -0.01 0.10 0.80 -0.75 4.29 4.43 1sefA1 GLU 117 HB2 -0.03 -0.02 -0.01 -0.04 2.09 1.98 1sefA1 GLU 117 HB3 -0.01 0.03 0.03 -0.04 1.99 2.00 1sefA1 GLU 117 HG2 -0.02 0.04 -0.02 -0.04 2.34 2.30 1sefA1 GLU 117 HG3 -0.01 0.02 -0.09 -0.04 2.34 2.22 1sefA1 MET 118 H -0.02 0.21 -0.08 -0.55 8.47 8.03 1sefA1 MET 118 HA 0.03 0.21 0.97 -0.75 4.52 4.98 1sefA1 MET 118 HB2 -0.02 0.12 0.05 -0.04 2.15 2.26 1sefA1 MET 118 HB3 -0.07 -0.02 0.03 -0.04 2.03 1.93 1sefA1 MET 118 HG2 -0.09 -0.10 0.12 -0.04 2.63 2.53 1sefA1 MET 118 HG3 0.02 0.04 -0.03 -0.04 2.56 2.55 1sefA1 MET 118 HE3 -0.13 -0.00 0.06 -0.04 2.10 1.98 1sefA1 LYS 119 H 0.10 0.18 0.12 -0.55 8.42 8.26 1sefA1 LYS 119 HA -0.01 0.09 0.31 -0.75 4.32 3.95 1sefA1 LYS 119 HB2 0.03 0.00 -0.04 -0.04 1.87 1.83 1sefA1 LYS 119 HB3 -0.28 -0.10 -0.18 -0.04 1.79 1.18 1sefA1 LYS 119 HG2 -0.04 0.29 -0.34 -0.04 1.46 1.33 1sefA1 LYS 119 HG3 0.02 -0.08 -0.10 -0.04 1.46 1.26 1sefA1 LYS 119 HD2 0.07 -0.07 -0.04 -0.04 1.69 1.62 1sefA1 LYS 119 HD3 -0.07 0.17 -0.01 -0.04 1.68 1.73 1sefA1 LYS 119 HE2 0.02 -0.10 -0.02 -0.04 2.99 2.84 1sefA1 LYS 119 HE3 0.02 -0.00 -0.00 -0.04 2.99 2.96 1sefA1 MET 120 H -0.09 -0.02 0.10 -0.55 8.47 7.92 1sefA1 MET 120 HA 0.09 0.34 0.95 -0.75 4.52 5.15 1sefA1 MET 120 HB2 -0.34 0.04 -0.08 -0.04 2.15 1.73 1sefA1 MET 120 HB3 -0.01 -0.12 0.12 -0.04 2.03 1.98 1sefA1 MET 120 HG2 -0.25 0.04 -0.33 -0.04 2.63 2.05 1sefA1 MET 120 HG3 -0.82 0.03 -0.07 -0.04 2.56 1.66 1sefA1 MET 120 HE3 -0.70 0.01 -0.20 -0.04 2.10 1.17 1sefA1 TYR 121 H 0.22 0.76 0.38 -0.55 8.29 9.10 1sefA1 TYR 121 HA -0.06 0.11 0.86 -0.75 4.56 4.73 1sefA1 TYR 121 HB2 0.02 -0.09 0.04 -0.04 3.06 2.99 1sefA1 TYR 121 HB3 -0.02 0.13 0.06 -0.04 2.98 3.11 1sefA1 TYR 121 HD2 0.04 0.12 -0.21 -0.04 7.15 7.05 1sefA1 TYR 121 HE2 0.03 0.12 -0.35 -0.04 6.85 6.60 1sefA1 LEU 122 H -0.01 0.43 0.37 -0.55 8.37 8.61 1sefA1 LEU 122 HA -0.03 0.41 1.15 -0.75 4.35 5.12 1sefA1 LEU 122 HB2 0.07 -0.10 -0.03 -0.04 1.64 1.54 1sefA1 LEU 122 HB3 -0.16 0.02 -0.01 -0.04 1.64 1.44 1sefA1 LEU 122 HG -0.15 -0.10 -0.57 -0.04 1.64 0.78 1sefA1 LEU 122 HD13 -0.12 -0.00 -0.18 -0.04 0.93 0.59 1sefA1 LEU 122 HD23 -0.19 0.03 -0.13 -0.04 0.89 0.57 1sefA1 ALA 123 H -0.08 0.42 0.30 -0.55 8.40 8.49 1sefA1 ALA 123 HA 0.13 0.27 0.79 -0.75 4.34 4.77 1sefA1 ALA 123 HB3 0.02 0.02 -0.06 -0.04 1.41 1.36 1sefA1 ASN 124 H 0.15 0.61 0.28 -0.55 8.53 9.02 1sefA1 ASN 124 HA -0.09 0.02 0.63 -0.75 4.76 4.56 1sefA1 ASN 124 HB2 0.20 0.02 0.20 -0.04 2.88 3.27 1sefA1 ASN 124 HB3 0.08 -0.06 0.21 -0.04 2.79 2.98 1sefA1 ASN 124 HD21 0.07 0.33 -0.14 -0.04 7.03 7.25 1sefA1 ASN 124 HD22 0.12 0.15 -0.40 -0.04 7.74 7.57 1sefA1 ALA 125 H -0.06 0.63 0.29 -0.55 8.40 8.71 1sefA1 ALA 125 HA -0.01 0.17 0.66 -0.75 4.34 4.40 1sefA1 ALA 125 HB3 -0.04 -0.05 -0.21 -0.04 1.41 1.07 1sefA1 GLN 126 H -0.00 0.19 -0.07 -0.55 8.47 8.05 1sefA1 GLN 126 HA 0.01 0.18 0.73 -0.75 4.36 4.52 1sefA1 GLN 126 HB2 0.01 -0.18 0.15 -0.04 2.15 2.09 1sefA1 GLN 126 HB3 -0.00 0.05 -0.05 -0.04 2.02 1.98 1sefA1 GLN 126 HG2 -0.01 -0.09 0.04 -0.04 2.40 2.30 1sefA1 GLN 126 HG3 0.01 0.35 -0.20 -0.04 2.39 2.51 1sefA1 GLN 126 HE21 0.01 -0.02 -0.08 -0.04 6.97 6.84 1sefA1 GLN 126 HE22 0.02 0.37 -0.53 -0.04 7.69 7.50 1sefA1 GLU 127 H 0.02 0.08 0.15 -0.55 8.60 8.31 1sefA1 GLU 127 HA 0.04 0.11 0.67 -0.75 4.29 4.35 1sefA1 GLU 127 HB2 0.02 -0.04 0.12 -0.04 2.09 2.15 1sefA1 GLU 127 HB3 0.03 0.01 0.04 -0.04 1.99 2.03 1sefA1 GLU 127 HG2 0.02 0.03 -0.01 -0.04 2.34 2.34 1sefA1 GLU 127 HG3 0.02 -0.01 0.02 -0.04 2.34 2.32 1sefA1 ALA 128 H 0.03 -0.06 0.04 -0.55 8.40 7.86 1sefA1 ALA 128 HA 0.05 0.05 0.46 -0.75 4.34 4.15 1sefA1 ALA 128 HB3 0.03 -0.00 0.09 -0.04 1.41 1.48 1sefA1 ASP 129 H 0.07 0.03 0.15 -0.55 8.40 8.10 1sefA1 ASP 129 HA 0.07 0.38 0.51 -0.75 4.63 4.83 1sefA1 ASP 129 HB2 0.06 -0.07 0.06 -0.04 2.71 2.72 1sefA1 ASP 129 HB3 0.04 0.00 -0.07 -0.04 2.70 2.63 1sefA1 THR 130 H 0.06 0.54 0.34 -0.55 8.28 8.67 1sefA1 THR 130 HA -0.00 0.17 0.93 -0.75 4.39 4.73 1sefA1 THR 130 HB -0.09 0.03 0.01 -0.04 4.32 4.23 1sefA1 THR 130 HG23 -0.02 0.12 0.05 -0.04 1.22 1.33 1sefA1 GLU 131 H 0.00 0.40 0.26 -0.55 8.60 8.71 1sefA1 GLU 131 HA 0.05 0.28 0.98 -0.75 4.29 4.85 1sefA1 GLU 131 HB2 0.04 -0.00 0.07 -0.04 2.09 2.16 1sefA1 GLU 131 HB3 0.04 -0.14 0.20 -0.04 1.99 2.04 1sefA1 GLU 131 HG2 0.08 -0.01 -0.03 -0.04 2.34 2.35 1sefA1 GLU 131 HG3 0.06 0.04 -0.05 -0.04 2.34 2.35 1sefA1 VAL 132 H 0.07 0.73 0.45 -0.55 8.24 8.94 1sefA1 VAL 132 HA 0.02 0.11 1.18 -0.75 4.13 4.69 1sefA1 VAL 132 HB -0.06 0.04 -0.07 -0.04 2.12 1.98 1sefA1 VAL 132 HG13 -0.23 0.02 -0.39 -0.04 0.97 0.33 1sefA1 VAL 132 HG23 0.08 -0.00 -0.24 -0.04 0.95 0.75 1sefA1 PHE 133 H 0.23 0.66 0.40 -0.55 8.34 9.08 1sefA1 PHE 133 HA -0.03 0.26 1.08 -0.75 4.62 5.17 1sefA1 PHE 133 HB2 0.03 -0.03 0.06 -0.04 3.15 3.18 1sefA1 PHE 133 HB3 0.17 -0.06 0.18 -0.04 3.06 3.30 1sefA1 PHE 133 HD2 -0.05 -0.03 -0.03 -0.04 7.28 7.13 1sefA1 PHE 133 HE2 0.13 -0.05 -0.15 -0.04 7.38 7.26 1sefA1 PHE 133 HZ 0.40 -0.07 -0.15 -0.04 7.32 7.46 1sefA1 LEU 134 H -0.32 0.61 0.32 -0.55 8.37 8.43 1sefA1 LEU 134 HA -0.05 0.26 1.12 -0.75 4.35 4.93 1sefA1 LEU 134 HB2 -0.15 -0.06 -0.01 -0.04 1.64 1.37 1sefA1 LEU 134 HB3 -0.15 0.05 -0.07 -0.04 1.64 1.44 1sefA1 LEU 134 HG -0.10 -0.06 -0.40 -0.04 1.64 1.04 1sefA1 LEU 134 HD13 -0.36 0.00 -0.21 -0.04 0.93 0.32 1sefA1 LEU 134 HD23 -0.26 0.01 -0.10 -0.04 0.89 0.51 1sefA1 TYR 135 H 0.23 0.47 0.38 -0.55 8.29 8.82 1sefA1 TYR 135 HA 0.11 0.24 1.02 -0.75 4.56 5.18 1sefA1 TYR 135 HB2 -0.13 0.00 -0.19 -0.04 3.06 2.70 1sefA1 TYR 135 HB3 0.03 0.02 -0.00 -0.04 2.98 2.99 1sefA1 TYR 135 HD2 0.02 -0.05 -0.27 -0.04 7.15 6.81 1sefA1 TYR 135 HE2 -0.48 -0.03 -0.23 -0.04 6.85 6.06 1sefA1 LYS 136 H -0.44 0.56 0.36 -0.55 8.42 8.34 1sefA1 LYS 136 HA -0.03 0.29 0.82 -0.75 4.32 4.65 1sefA1 LYS 136 HB2 -0.19 0.09 0.01 -0.04 1.87 1.74 1sefA1 LYS 136 HB3 -0.20 -0.04 -0.18 -0.04 1.79 1.33 1sefA1 LYS 136 HG2 0.08 0.03 -0.01 -0.04 1.46 1.52 1sefA1 LYS 136 HG3 -0.09 -0.07 -0.16 -0.04 1.46 1.10 1sefA1 LYS 136 HD2 -0.27 0.06 -0.15 -0.04 1.69 1.29 1sefA1 LYS 136 HD3 -0.36 -0.01 -0.16 -0.04 1.68 1.11 1sefA1 LYS 136 HE2 0.09 -0.05 -0.10 -0.04 2.99 2.88 1sefA1 LYS 136 HE3 -0.05 -0.04 -0.12 -0.04 2.99 2.74 1sefA1 LYS 137 H 0.01 0.58 0.24 -0.55 8.42 8.70 1sefA1 LYS 137 HA -0.00 0.08 0.78 -0.75 4.32 4.42 1sefA1 LYS 137 HB2 0.06 -0.03 -0.13 -0.04 1.87 1.73 1sefA1 LYS 137 HB3 0.26 -0.07 -0.07 -0.04 1.79 1.87 1sefA1 LYS 137 HG2 0.14 0.28 -0.28 -0.04 1.46 1.56 1sefA1 LYS 137 HG3 0.17 0.15 0.13 -0.04 1.46 1.87 1sefA1 LYS 137 HD2 0.30 -0.10 -0.08 -0.04 1.69 1.77 1sefA1 LYS 137 HD3 0.24 -0.09 -0.15 -0.04 1.68 1.64 1sefA1 LYS 137 HE2 0.17 -0.02 0.06 -0.04 2.99 3.15 1sefA1 LYS 137 HE3 0.14 0.09 0.11 -0.04 2.99 3.28 1sefA1 ARG 138 H 0.05 0.16 0.13 -0.55 8.46 8.25 1sefA1 ARG 138 HA 0.07 0.13 0.63 -0.75 4.34 4.41 1sefA1 ARG 138 HB2 0.02 -0.04 0.08 -0.04 1.90 1.92 1sefA1 ARG 138 HB3 0.04 -0.03 0.12 -0.04 1.80 1.90 1sefA1 ARG 138 HG2 0.05 0.13 -0.17 -0.04 1.67 1.64 1sefA1 ARG 138 HG3 0.05 0.07 0.02 -0.04 1.67 1.78 1sefA1 ARG 138 HD2 0.02 -0.04 -0.01 -0.04 3.22 3.15 1sefA1 ARG 138 HD3 0.03 0.00 0.00 -0.04 3.22 3.21 1sefA1 TYR 139 H 0.21 0.56 0.43 -0.55 8.29 8.94 1sefA1 TYR 139 HA 0.10 0.02 0.50 -0.75 4.56 4.42 1sefA1 TYR 139 HB2 0.10 -0.07 0.13 -0.04 3.06 3.18 1sefA1 TYR 139 HB3 0.06 0.02 0.17 -0.04 2.98 3.20 1sefA1 TYR 139 HD2 0.09 -0.06 -0.09 -0.04 7.15 7.05 1sefA1 TYR 139 HE2 0.04 -0.05 -0.05 -0.04 6.85 6.75 1sefA1 GLN 140 H -0.51 0.14 0.16 -0.55 8.47 7.72 1sefA1 GLN 140 HA -0.16 0.17 0.87 -0.75 4.36 4.48 1sefA1 GLN 140 HB2 -0.09 0.01 0.07 -0.04 2.15 2.10 1sefA1 GLN 140 HB3 -0.18 -0.03 0.21 -0.04 2.02 1.98 1sefA1 GLN 140 HG2 -0.10 0.14 -0.15 -0.04 2.40 2.25 1sefA1 GLN 140 HG3 -0.06 -0.02 0.05 -0.04 2.39 2.32 1sefA1 GLN 140 HE21 0.01 0.33 0.07 -0.04 6.97 7.33 1sefA1 GLN 140 HE22 -0.01 -0.01 0.03 -0.04 7.69 7.66 1sefA1 PRO 141 HA 0.07 0.10 0.45 -0.51 4.44 4.55 1sefA1 PRO 141 HB2 0.12 -0.02 -0.02 -0.04 2.28 2.32 1sefA1 PRO 141 HB3 0.27 0.01 0.06 -0.04 2.02 2.32 1sefA1 PRO 141 HG2 0.02 -0.01 0.04 -0.04 2.03 2.04 1sefA1 PRO 141 HG3 0.07 0.02 0.06 -0.04 2.03 2.13 1sefA1 PRO 141 HD2 -0.05 0.07 0.27 -0.04 3.68 3.93 1sefA1 PRO 141 HD3 0.04 0.25 0.10 -0.04 3.65 4.00 1sefA1 LEU 142 H 0.16 0.30 0.13 -0.55 8.37 8.41 1sefA1 LEU 142 HA 0.05 0.05 0.70 -0.75 4.35 4.40 1sefA1 LEU 142 HB2 0.04 0.12 -0.09 -0.04 1.64 1.67 1sefA1 LEU 142 HB3 0.14 0.03 0.04 -0.04 1.64 1.80 1sefA1 LEU 142 HG 0.17 0.11 -0.20 -0.04 1.64 1.68 1sefA1 LEU 142 HD13 0.01 -0.05 0.07 -0.04 0.93 0.92 1sefA1 LEU 142 HD23 -0.08 0.03 0.01 -0.04 0.89 0.81 1sefA1 ALA 143 H 0.06 0.12 0.11 -0.55 8.40 8.14 1sefA1 ALA 143 HA 0.05 -0.01 0.43 -0.75 4.34 4.06 1sefA1 ALA 143 HB3 0.03 0.01 0.10 -0.04 1.41 1.51 1sefA1 GLY 144 H 0.01 0.10 0.21 -0.55 8.43 8.20 1sefA1 GLY 144 HA2 -0.09 -0.04 0.37 -0.51 4.01 3.74 1sefA1 GLY 144 HA3 -0.15 0.09 0.52 -0.51 4.01 3.96 1sefA1 HIS 145 H 0.11 0.51 -0.14 -0.55 8.41 8.34 1sefA1 HIS 145 HA 0.05 0.12 0.92 -0.75 4.63 4.97 1sefA1 HIS 145 HB2 0.10 0.11 -0.09 -0.04 3.26 3.34 1sefA1 HIS 145 HB3 0.10 -0.06 -0.15 -0.04 3.20 3.05 1sefA1 HIS 145 HD2 0.14 -0.12 -0.11 -0.04 6.97 6.83 1sefA1 HIS 145 HE1 -0.08 -0.03 -0.06 -0.04 7.75 7.53 1sefA1 GLN 146 H 0.11 0.20 0.18 -0.55 8.47 8.41 1sefA1 GLN 146 HA 0.02 0.12 0.67 -0.75 4.36 4.41 1sefA1 GLN 146 HB2 0.02 0.05 -0.22 -0.04 2.15 1.96 1sefA1 GLN 146 HB3 0.02 -0.07 -0.02 -0.04 2.02 1.92 1sefA1 GLN 146 HG2 -0.05 0.26 -0.07 -0.04 2.40 2.50 1sefA1 GLN 146 HG3 -0.06 -0.03 0.10 -0.04 2.39 2.35 1sefA1 GLN 146 HE21 -0.00 -0.06 -0.01 -0.04 6.97 6.85 1sefA1 GLN 146 HE22 0.00 0.11 -0.01 -0.04 7.69 7.75 1sefA1 PRO 147 HA -0.90 0.06 0.53 -0.51 4.44 3.62 1sefA1 PRO 147 HB2 -0.01 -0.04 0.01 -0.04 2.28 2.20 1sefA1 PRO 147 HB3 -0.32 0.13 0.16 -0.04 2.02 1.95 1sefA1 PRO 147 HG2 -0.27 -0.09 0.05 -0.04 2.03 1.67 1sefA1 PRO 147 HG3 -0.76 -0.00 0.08 -0.04 2.03 1.30 1sefA1 PRO 147 HD2 -0.38 0.03 0.25 -0.04 3.68 3.53 1sefA1 PRO 147 HD3 -0.43 0.23 0.18 -0.04 3.65 3.59 1sefA1 TYR 148 H -0.59 0.27 0.17 -0.55 8.29 7.58 1sefA1 TYR 148 HA 0.05 0.08 0.73 -0.75 4.56 4.66 1sefA1 TYR 148 HB2 0.07 -0.00 0.09 -0.04 3.06 3.18 1sefA1 TYR 148 HB3 0.01 0.08 -0.06 -0.04 2.98 2.97 1sefA1 TYR 148 HD2 0.05 0.20 -0.14 -0.04 7.15 7.22 1sefA1 TYR 148 HE2 0.13 -0.01 -0.00 -0.04 6.85 6.92 1sefA1 LYS 149 H 0.20 0.07 0.15 -0.55 8.42 8.29 1sefA1 LYS 149 HA 0.26 0.17 0.48 -0.75 4.32 4.48 1sefA1 LYS 149 HB2 -0.06 -0.09 0.19 -0.04 1.87 1.87 1sefA1 LYS 149 HB3 0.06 -0.01 0.13 -0.04 1.79 1.93 1sefA1 LYS 149 HG2 0.00 -0.02 -0.19 -0.04 1.46 1.21 1sefA1 LYS 149 HG3 -0.06 0.20 0.11 -0.04 1.46 1.68 1sefA1 LYS 149 HD2 -0.48 -0.05 0.02 -0.04 1.69 1.14 1sefA1 LYS 149 HD3 -0.10 -0.01 -0.02 -0.04 1.68 1.51 1sefA1 LYS 149 HE2 -0.09 0.01 -0.13 -0.04 2.99 2.75 1sefA1 LYS 149 HE3 -0.39 0.01 -0.13 -0.04 2.99 2.45 1sefA1 VAL 150 H 0.35 0.48 0.36 -0.55 8.24 8.88 1sefA1 VAL 150 HA 0.15 0.17 0.91 -0.75 4.13 4.60 1sefA1 VAL 150 HB 0.16 -0.09 0.15 -0.04 2.12 2.30 1sefA1 VAL 150 HG13 0.08 0.02 -0.08 -0.04 0.97 0.95 1sefA1 VAL 150 HG23 0.01 0.06 -0.11 -0.04 0.95 0.88 1sefA1 VAL 151 H -0.03 0.30 0.17 -0.55 8.24 8.13 1sefA1 VAL 151 HA -0.28 0.23 1.08 -0.75 4.13 4.41 1sefA1 VAL 151 HB -0.24 -0.01 0.12 -0.04 2.12 1.95 1sefA1 VAL 151 HG13 -0.32 0.02 -0.02 -0.04 0.97 0.61 1sefA1 VAL 151 HG23 -0.49 -0.03 -0.17 -0.04 0.95 0.22 1sefA1 GLY 152 H -0.96 0.50 0.30 -0.55 8.43 7.73 1sefA1 GLY 152 HA2 -0.19 0.13 0.60 -0.51 4.01 4.04 1sefA1 GLY 152 HA3 -0.31 0.06 0.34 -0.51 4.01 3.59 1sefA1 SER 153 H 0.01 0.31 0.16 -0.55 8.46 8.40 1sefA1 SER 153 HA 0.03 0.30 0.80 -0.75 4.49 4.86 1sefA1 SER 153 HB2 -0.07 0.08 -0.12 -0.04 3.95 3.80 1sefA1 SER 153 HB3 0.00 -0.00 0.00 -0.04 3.93 3.89 1sefA1 ILE 154 H -0.03 0.67 0.23 -0.55 8.25 8.57 1sefA1 ILE 154 HA 0.10 0.07 0.41 -0.75 4.18 4.01 1sefA1 ILE 154 HB -0.32 0.03 0.17 -0.04 1.89 1.72 1sefA1 ILE 154 HG12 -0.47 -0.01 -0.03 -0.04 1.49 0.93 1sefA1 ILE 154 HG13 -0.29 -0.03 -0.04 -0.04 1.21 0.81 1sefA1 ILE 154 HG23 -1.20 0.01 -0.13 -0.04 0.93 -0.42 1sefA1 ILE 154 HD13 0.07 0.01 -0.06 -0.04 0.88 0.86 1sefA1 HIS 155 H -0.12 0.06 -0.30 -0.55 8.41 7.50 1sefA1 HIS 155 HA 0.08 0.16 0.46 -0.75 4.63 4.58 1sefA1 HIS 155 HB2 0.02 -0.02 -0.02 -0.04 3.26 3.19 1sefA1 HIS 155 HB3 0.03 0.03 0.09 -0.04 3.20 3.31 1sefA1 HIS 155 HD2 -0.07 0.03 -0.16 -0.04 6.97 6.72 1sefA1 HIS 155 HE1 -0.03 0.00 -0.01 -0.04 7.75 7.66 1sefA1 ASP 156 H 0.14 0.37 -0.50 -0.55 8.40 7.87 1sefA1 ASP 156 HA 0.11 0.19 0.84 -0.75 4.63 5.01 1sefA1 ASP 156 HB2 0.08 0.04 0.07 -0.04 2.71 2.85 1sefA1 ASP 156 HB3 0.07 -0.01 0.17 -0.04 2.70 2.89 1sefA1 GLN 157 H 0.25 0.39 -0.25 -0.55 8.47 8.31 1sefA1 GLN 157 HA 0.12 0.14 0.98 -0.75 4.36 4.85 1sefA1 GLN 157 HB2 0.46 0.02 0.04 -0.04 2.15 2.62 1sefA1 GLN 157 HB3 0.18 0.01 -0.02 -0.04 2.02 2.15 1sefA1 GLN 157 HG2 0.14 0.04 -0.15 -0.04 2.40 2.39 1sefA1 GLN 157 HG3 0.19 0.08 -0.16 -0.04 2.39 2.45 1sefA1 GLN 157 HE21 0.36 -0.00 -0.17 -0.04 6.97 7.11 1sefA1 GLN 157 HE22 0.23 -0.10 -0.12 -0.04 7.69 7.66 1sefA1 GLN 158 H 0.04 0.14 0.12 -0.55 8.47 8.22 1sefA1 GLN 158 HA -0.01 0.16 0.67 -0.75 4.36 4.42 1sefA1 GLN 158 HB2 0.00 -0.02 0.06 -0.04 2.15 2.15 1sefA1 GLN 158 HB3 -0.03 -0.05 0.17 -0.04 2.02 2.06 1sefA1 GLN 158 HG2 -0.04 -0.07 -0.01 -0.04 2.40 2.24 1sefA1 GLN 158 HG3 -0.10 0.22 -0.14 -0.04 2.39 2.32 1sefA1 GLN 158 HE21 -0.03 -0.04 -0.00 -0.04 6.97 6.86 1sefA1 GLN 158 HE22 -0.06 -0.00 -0.01 -0.04 7.69 7.58 1sefA1 PRO 159 HA -0.67 0.11 0.53 -0.51 4.44 3.90 1sefA1 PRO 159 HB2 -1.18 -0.05 -0.10 -0.04 2.28 0.92 1sefA1 PRO 159 HB3 -3.24 -0.02 -0.12 -0.04 2.02 -1.40 1sefA1 PRO 159 HG2 -0.49 0.01 -0.02 -0.04 2.03 1.49 1sefA1 PRO 159 HG3 -0.83 0.02 -0.01 -0.04 2.03 1.17 1sefA1 PRO 159 HD2 -0.16 0.04 0.24 -0.04 3.68 3.76 1sefA1 PRO 159 HD3 -0.16 0.31 0.19 -0.04 3.65 3.95 1sefA1 GLU 160 H -0.33 0.58 0.36 -0.55 8.60 8.66 1sefA1 GLU 160 HA -0.16 0.17 0.75 -0.75 4.29 4.30 1sefA1 GLU 160 HB2 -0.10 -0.04 0.06 -0.04 2.09 1.97 1sefA1 GLU 160 HB3 -0.09 -0.00 -0.01 -0.04 1.99 1.85 1sefA1 GLU 160 HG2 -0.08 0.03 0.01 -0.04 2.34 2.25 1sefA1 GLU 160 HG3 -0.11 0.06 0.04 -0.04 2.34 2.28 1sefA1 GLU 161 H -0.10 0.14 0.12 -0.55 8.60 8.22 1sefA1 GLU 161 HA -0.11 0.26 0.69 -0.75 4.29 4.37 1sefA1 GLU 161 HB2 -0.07 -0.15 0.12 -0.04 2.09 1.95 1sefA1 GLU 161 HB3 -0.07 0.30 -0.20 -0.04 1.99 1.98 1sefA1 GLU 161 HG2 -0.09 0.08 -0.02 -0.04 2.34 2.26 1sefA1 GLU 161 HG3 -0.08 -0.05 0.04 -0.04 2.34 2.20 1sefA1 TYR 162 H -0.03 0.55 0.27 -0.55 8.29 8.54 1sefA1 TYR 162 HA -0.12 -0.04 0.33 -0.75 4.56 3.97 1sefA1 TYR 162 HB2 -0.23 0.02 -0.17 -0.04 3.06 2.64 1sefA1 TYR 162 HB3 -0.24 0.01 -0.01 -0.04 2.98 2.70 1sefA1 TYR 162 HD2 -0.17 0.01 -0.10 -0.04 7.15 6.84 1sefA1 TYR 162 HE2 -0.03 -0.03 -0.05 -0.04 6.85 6.70 1sefA1 GLU 163 H -0.40 0.13 0.20 -0.55 8.60 7.98 1sefA1 GLU 163 HA -0.24 0.03 0.35 -0.75 4.29 3.67 1sefA1 GLU 163 HB2 -0.30 0.14 -0.03 -0.04 2.09 1.86 1sefA1 GLU 163 HB3 -0.17 0.02 0.22 -0.04 1.99 2.03 1sefA1 GLU 163 HG2 -0.48 0.05 0.05 -0.04 2.34 1.91 1sefA1 GLU 163 HG3 -1.83 -0.06 -0.13 -0.04 2.34 0.28 1sefA1 GLY 164 H -0.11 0.48 -0.32 -0.55 8.43 7.93 1sefA1 GLY 164 HA2 -0.06 -0.00 0.25 -0.51 4.01 3.69 1sefA1 GLY 164 HA3 -0.05 0.04 0.42 -0.51 4.01 3.90 1sefA1 MET 165 H -0.07 0.58 -0.53 -0.55 8.47 7.90 1sefA1 MET 165 HA -0.02 0.08 0.67 -0.75 4.52 4.50 1sefA1 MET 165 HB2 -0.01 0.07 0.08 -0.04 2.15 2.25 1sefA1 MET 165 HB3 0.00 -0.17 0.06 -0.04 2.03 1.88 1sefA1 MET 165 HG2 0.00 -0.01 -0.04 -0.04 2.63 2.54 1sefA1 MET 165 HG3 -0.04 0.14 -0.06 -0.04 2.56 2.55 1sefA1 MET 165 HE3 0.07 -0.00 -0.02 -0.04 2.10 2.12 1sefA1 THR 166 H -0.02 0.15 0.18 -0.55 8.28 8.05 1sefA1 THR 166 HA -0.04 0.18 0.56 -0.75 4.39 4.33 1sefA1 THR 166 HB -0.02 0.02 0.08 -0.04 4.32 4.36 1sefA1 THR 166 HG23 -0.02 0.02 0.03 -0.04 1.22 1.20 1sefA1 ASP 167 H -0.01 0.05 -0.10 -0.55 8.40 7.79 1sefA1 ASP 167 HA -0.01 0.25 0.79 -0.75 4.63 4.91 1sefA1 ASP 167 HB2 0.04 -0.06 0.20 -0.04 2.71 2.85 1sefA1 ASP 167 HB3 0.02 0.04 0.04 -0.04 2.70 2.76 1sefA1 VAL 168 H -0.07 0.29 -0.43 -0.55 8.24 7.48 1sefA1 VAL 168 HA -0.27 0.33 1.00 -0.75 4.13 4.43 1sefA1 VAL 168 HB -0.09 0.02 0.06 -0.04 2.12 2.07 1sefA1 VAL 168 HG13 -0.87 -0.01 -0.19 -0.04 0.97 -0.14 1sefA1 VAL 168 HG23 -0.09 -0.01 -0.23 -0.04 0.95 0.58 1sefA1 LEU 169 H -0.23 0.60 0.31 -0.55 8.37 8.50 1sefA1 LEU 169 HA -0.25 0.32 1.10 -0.75 4.35 4.76 1sefA1 LEU 169 HB2 -0.20 -0.05 0.06 -0.04 1.64 1.42 1sefA1 LEU 169 HB3 -0.71 0.01 -0.05 -0.04 1.64 0.85 1sefA1 LEU 169 HG -0.12 -0.05 -0.27 -0.04 1.64 1.16 1sefA1 LEU 169 HD13 -0.09 -0.00 -0.09 -0.04 0.93 0.71 1sefA1 LEU 169 HD23 -0.20 0.05 -0.20 -0.04 0.89 0.50 1sefA1 LEU 170 H -0.31 0.69 0.33 -0.55 8.37 8.53 1sefA1 LEU 170 HA -0.07 0.34 1.25 -0.75 4.35 5.11 1sefA1 LEU 170 HB2 -0.07 -0.05 -0.08 -0.04 1.64 1.41 1sefA1 LEU 170 HB3 -0.03 -0.04 0.06 -0.04 1.64 1.59 1sefA1 LEU 170 HG 0.05 0.02 -0.51 -0.04 1.64 1.16 1sefA1 LEU 170 HD13 -0.07 0.03 -0.05 -0.04 0.93 0.79 1sefA1 LEU 170 HD23 0.08 -0.02 -0.12 -0.04 0.89 0.79 1sefA1 TRP 171 H 0.31 0.69 0.40 -0.55 7.97 8.82 1sefA1 TRP 171 HA -0.05 0.16 0.84 -0.75 4.62 4.82 1sefA1 TRP 171 HB2 -0.12 -0.04 0.16 -0.04 3.23 3.19 1sefA1 TRP 171 HB3 -0.11 0.01 -0.07 -0.04 3.23 3.01 1sefA1 TRP 171 HD1 -0.00 -0.02 -0.06 -0.04 7.22 7.09 1sefA1 TRP 171 HE1 0.04 0.38 0.05 -0.04 10.20 10.63 1sefA1 TRP 171 HE3 -0.10 0.17 -0.18 -0.04 7.59 7.43 1sefA1 TRP 171 HZ2 0.03 0.05 -0.04 -0.04 7.44 7.44 1sefA1 TRP 171 HZ3 -0.08 -0.01 -0.20 -0.04 7.13 6.80 1sefA1 TRP 171 HH2 -0.01 -0.00 -0.10 -0.04 7.19 7.04 1sefA1 SER 172 H 0.06 0.29 0.09 -0.55 8.46 8.35 1sefA1 SER 172 HA -0.34 0.18 0.93 -0.75 4.49 4.50 1sefA1 SER 172 HB2 -0.05 0.01 0.09 -0.04 3.95 3.96 1sefA1 SER 172 HB3 -0.17 0.07 0.01 -0.04 3.93 3.79 1sefA1 LEU 173 H -0.47 0.71 0.25 -0.55 8.37 8.31 1sefA1 LEU 173 HA -0.25 0.09 0.42 -0.75 4.35 3.86 1sefA1 LEU 173 HB2 -0.54 -0.06 -0.01 -0.04 1.64 0.99 1sefA1 LEU 173 HB3 -1.36 -0.03 -0.08 -0.04 1.64 0.13 1sefA1 LEU 173 HG -0.51 0.16 -0.28 -0.04 1.64 0.96 1sefA1 LEU 173 HD13 -0.77 -0.01 -0.20 -0.04 0.93 -0.10 1sefA1 LEU 173 HD23 -0.46 -0.04 -0.31 -0.04 0.89 0.05 1sefA1 LEU 174 H -0.40 0.05 -0.03 -0.55 8.37 7.44 1sefA1 LEU 174 HA -0.39 0.24 0.92 -0.75 4.35 4.37 1sefA1 LEU 174 HB2 -0.50 -0.16 0.08 -0.04 1.64 1.02 1sefA1 LEU 174 HB3 -0.96 0.19 0.01 -0.04 1.64 0.83 1sefA1 LEU 174 HG -1.01 0.06 -0.03 -0.04 1.64 0.62 1sefA1 LEU 174 HD13 -0.21 0.03 -0.34 -0.04 0.93 0.37 1sefA1 LEU 174 HD23 -0.53 -0.02 -0.18 -0.04 0.89 0.12 1sefA1 PRO 175 HA -0.10 0.05 0.41 -0.51 4.44 4.29 1sefA1 PRO 175 HB2 0.10 -0.04 0.02 -0.04 2.28 2.32 1sefA1 PRO 175 HB3 0.10 0.03 0.03 -0.04 2.02 2.14 1sefA1 PRO 175 HG2 0.15 0.05 0.05 -0.04 2.03 2.24 1sefA1 PRO 175 HG3 0.01 0.07 0.04 -0.04 2.03 2.10 1sefA1 PRO 175 HD2 -1.52 0.08 0.18 -0.04 3.68 2.39 1sefA1 PRO 175 HD3 -0.42 0.18 0.20 -0.04 3.65 3.57 1sefA1 LYS 176 H -0.04 0.14 0.08 -0.55 8.42 8.04 1sefA1 LYS 176 HA -0.09 0.16 0.55 -0.75 4.32 4.20 1sefA1 LYS 176 HB2 -0.03 -0.03 0.21 -0.04 1.87 1.98 1sefA1 LYS 176 HB3 -0.06 0.00 0.11 -0.04 1.79 1.80 1sefA1 LYS 176 HG2 -0.03 0.03 -0.04 -0.04 1.46 1.38 1sefA1 LYS 176 HG3 -0.05 0.02 0.04 -0.04 1.46 1.43 1sefA1 LYS 176 HD2 -0.02 -0.01 0.03 -0.04 1.69 1.65 1sefA1 LYS 176 HD3 -0.01 -0.01 -0.00 -0.04 1.68 1.61 1sefA1 LYS 176 HE2 0.05 -0.01 -0.06 -0.04 2.99 2.93 1sefA1 LYS 176 HE3 -0.01 0.03 -0.02 -0.04 2.99 2.95 1sefA1 GLU 177 H 0.06 0.56 -0.22 -0.55 8.60 8.45 1sefA1 GLU 177 HA -0.02 0.19 0.85 -0.75 4.29 4.56 1sefA1 GLU 177 HB2 0.21 -0.03 -0.20 -0.04 2.09 2.03 1sefA1 GLU 177 HB3 0.24 -0.15 -0.06 -0.04 1.99 1.98 1sefA1 GLU 177 HG2 0.22 0.02 -0.01 -0.04 2.34 2.54 1sefA1 GLU 177 HG3 0.20 -0.05 0.10 -0.04 2.34 2.55 1sefA1 PHE 178 H 0.11 0.16 0.13 -0.55 8.34 8.18 1sefA1 PHE 178 HA -0.08 0.24 0.45 -0.75 4.62 4.47 1sefA1 PHE 178 HB2 -0.66 -0.05 0.08 -0.04 3.15 2.47 1sefA1 PHE 178 HB3 -0.75 0.08 0.07 -0.04 3.06 2.42 1sefA1 PHE 178 HD2 -0.08 0.12 0.09 -0.04 7.28 7.37 1sefA1 PHE 178 HE2 -0.01 -0.01 -0.03 -0.04 7.38 7.28 1sefA1 PHE 178 HZ -0.01 -0.03 -0.03 -0.04 7.32 7.21 1sefA1 ASP 179 H 0.14 -0.05 -0.52 -0.55 8.40 7.43 1sefA1 ASP 179 HA 0.14 -0.03 0.30 -0.75 4.63 4.29 1sefA1 ASP 179 HB2 -0.11 -0.06 -0.03 -0.04 2.71 2.47 1sefA1 ASP 179 HB3 -0.42 0.13 -0.11 -0.04 2.70 2.25 1sefA1 PHE 180 H 0.12 0.43 -0.33 -0.55 8.34 8.00 1sefA1 PHE 180 HA 0.10 0.07 0.83 -0.75 4.62 4.86 1sefA1 PHE 180 HB2 -0.13 0.17 0.11 -0.04 3.15 3.26 1sefA1 PHE 180 HB3 -0.16 -0.04 0.07 -0.04 3.06 2.89 1sefA1 PHE 180 HD2 -0.34 -0.01 -0.02 -0.04 7.28 6.87 1sefA1 PHE 180 HE2 -0.48 0.06 0.01 -0.04 7.38 6.93 1sefA1 PHE 180 HZ -1.55 0.08 0.03 -0.04 7.32 5.84 1sefA1 ASP 181 H 0.29 0.06 0.09 -0.55 8.40 8.29 1sefA1 ASP 181 HA 0.06 0.43 0.83 -0.75 4.63 5.19 1sefA1 ASP 181 HB2 -0.05 0.01 0.22 -0.04 2.71 2.86 1sefA1 ASP 181 HB3 -0.13 0.15 0.04 -0.04 2.70 2.71 1sefA1 MET 182 H 0.10 0.26 -0.17 -0.55 8.47 8.11 1sefA1 MET 182 HA 0.04 0.11 0.56 -0.75 4.52 4.48 1sefA1 MET 182 HB2 0.02 0.01 0.12 -0.04 2.15 2.26 1sefA1 MET 182 HB3 0.15 0.09 -0.12 -0.04 2.03 2.11 1sefA1 MET 182 HG2 0.22 -0.10 -0.24 -0.04 2.63 2.47 1sefA1 MET 182 HG3 0.01 0.00 -0.35 -0.04 2.56 2.18 1sefA1 MET 182 HE3 0.48 0.01 -0.20 -0.04 2.10 2.35 1sefA1 ASN 183 H -0.09 0.56 0.28 -0.55 8.53 8.73 1sefA1 ASN 183 HA -0.32 0.03 0.37 -0.75 4.76 4.09 1sefA1 ASN 183 HB2 -0.12 0.09 -0.40 -0.04 2.88 2.41 1sefA1 ASN 183 HB3 -0.11 -0.01 -0.19 -0.04 2.79 2.45 1sefA1 ASN 183 HD21 -0.26 0.24 -0.10 -0.04 7.03 6.87 1sefA1 ASN 183 HD22 -0.12 -0.04 -0.16 -0.04 7.74 7.39 1sefA1 MET 184 H -0.53 0.15 0.18 -0.55 8.47 7.71 1sefA1 MET 184 HA -0.40 0.30 0.95 -0.75 4.52 4.61 1sefA1 MET 184 HB2 -0.37 -0.08 -0.01 -0.04 2.15 1.65 1sefA1 MET 184 HB3 -0.37 0.04 -0.11 -0.04 2.03 1.55 1sefA1 MET 184 HG2 -0.40 0.01 -0.26 -0.04 2.63 1.93 1sefA1 MET 184 HG3 -0.22 -0.01 -0.19 -0.04 2.56 2.10 1sefA1 MET 184 HE3 0.01 -0.00 -0.20 -0.04 2.10 1.86 1sefA1 HIS 185 H -0.60 0.76 0.37 -0.55 8.41 8.39 1sefA1 HIS 185 HA -0.31 0.18 1.03 -0.75 4.63 4.77 1sefA1 HIS 185 HB2 -1.41 -0.03 -0.04 -0.04 3.26 1.74 1sefA1 HIS 185 HB3 -0.29 0.08 0.14 -0.04 3.20 3.09 1sefA1 HIS 185 HD2 -0.61 0.09 -0.34 -0.04 6.97 6.07 1sefA1 HIS 185 HE1 -0.10 0.01 -0.13 -0.04 7.75 7.48 1sefA1 ILE 186 H 0.04 0.48 0.33 -0.55 8.25 8.55 1sefA1 ILE 186 HA -0.14 0.33 1.01 -0.75 4.18 4.63 1sefA1 ILE 186 HB -0.07 -0.08 0.08 -0.04 1.89 1.79 1sefA1 ILE 186 HG12 -0.48 -0.00 -0.09 -0.04 1.49 0.88 1sefA1 ILE 186 HG13 -0.41 0.03 -0.02 -0.04 1.21 0.77 1sefA1 ILE 186 HG23 -0.21 0.00 -0.22 -0.04 0.93 0.46 1sefA1 ILE 186 HD13 -0.42 -0.06 -0.53 -0.04 0.88 -0.17 1sefA1 LEU 187 H -0.24 0.48 0.31 -0.55 8.37 8.38 1sefA1 LEU 187 HA -0.14 0.36 1.09 -0.75 4.35 4.90 1sefA1 LEU 187 HB2 -0.76 -0.02 0.06 -0.04 1.64 0.87 1sefA1 LEU 187 HB3 -0.54 0.01 -0.10 -0.04 1.64 0.97 1sefA1 LEU 187 HG -0.16 -0.03 -0.17 -0.04 1.64 1.24 1sefA1 LEU 187 HD13 -0.46 -0.01 -0.14 -0.04 0.93 0.29 1sefA1 LEU 187 HD23 -0.87 0.04 -0.09 -0.04 0.89 -0.07 1sefA1 SER 188 H -0.20 0.51 0.30 -0.55 8.46 8.52 1sefA1 SER 188 HA 0.11 0.35 0.96 -0.75 4.49 5.16 1sefA1 SER 188 HB2 0.32 -0.02 -0.15 -0.04 3.95 4.05 1sefA1 SER 188 HB3 0.23 -0.07 0.08 -0.04 3.93 4.13 1sefA1 PHE 189 H 0.36 0.64 0.27 -0.55 8.34 9.06 1sefA1 PHE 189 HA -0.02 0.25 1.17 -0.75 4.62 5.27 1sefA1 PHE 189 HB2 0.02 -0.11 0.07 -0.04 3.15 3.09 1sefA1 PHE 189 HB3 -0.00 0.09 -0.01 -0.04 3.06 3.10 1sefA1 PHE 189 HD2 -0.06 0.11 -0.29 -0.04 7.28 6.99 1sefA1 PHE 189 HE2 -0.37 -0.05 -0.26 -0.04 7.38 6.66 1sefA1 PHE 189 HZ -0.62 -0.02 -0.17 -0.04 7.32 6.46 1sefA1 GLU 190 H 0.11 0.52 0.32 -0.55 8.60 9.01 1sefA1 GLU 190 HA 0.08 0.08 0.57 -0.75 4.29 4.27 1sefA1 GLU 190 HB2 0.06 -0.06 0.13 -0.04 2.09 2.19 1sefA1 GLU 190 HB3 0.05 0.06 0.09 -0.04 1.99 2.15 1sefA1 GLU 190 HG2 0.03 0.14 0.09 -0.04 2.34 2.56 1sefA1 GLU 190 HG3 0.03 -0.04 0.07 -0.04 2.34 2.35 1sefA1 PRO 191 HA 0.06 0.00 0.30 -0.51 4.44 4.28 1sefA1 PRO 191 HB2 0.03 -0.05 0.10 -0.04 2.28 2.31 1sefA1 PRO 191 HB3 0.03 0.20 0.07 -0.04 2.02 2.28 1sefA1 PRO 191 HG2 0.03 -0.01 0.06 -0.04 2.03 2.08 1sefA1 PRO 191 HG3 0.04 0.14 -0.01 -0.04 2.03 2.16 1sefA1 PRO 191 HD2 0.04 0.07 0.17 -0.04 3.68 3.93 1sefA1 PRO 191 HD3 0.06 0.10 0.16 -0.04 3.65 3.93 1sefA1 GLY 192 H 0.05 0.48 0.17 -0.55 8.43 8.59 1sefA1 GLY 192 HA2 0.03 0.02 0.45 -0.51 4.01 4.01 1sefA1 GLY 192 HA3 0.04 0.06 0.62 -0.51 4.01 4.22 1sefA1 ALA 193 H 0.12 0.50 -0.36 -0.55 8.40 8.12 1sefA1 ALA 193 HA 0.14 0.06 0.47 -0.75 4.34 4.26 1sefA1 ALA 193 HB3 0.18 -0.03 0.09 -0.04 1.41 1.60 1sefA1 SER 194 H 0.17 0.23 0.19 -0.55 8.46 8.51 1sefA1 SER 194 HA 0.12 0.06 0.60 -0.75 4.49 4.52 1sefA1 SER 194 HB2 -0.30 0.03 0.20 -0.04 3.95 3.83 1sefA1 SER 194 HB3 -0.02 0.03 -0.13 -0.04 3.93 3.77 1sefA1 HIS 195 H 0.15 0.15 0.22 -0.55 8.41 8.39 1sefA1 HIS 195 HA 0.25 0.04 0.44 -0.75 4.63 4.61 1sefA1 HIS 195 HB2 -0.07 -0.01 0.08 -0.04 3.26 3.23 1sefA1 HIS 195 HB3 -0.02 0.04 0.14 -0.04 3.20 3.33 1sefA1 HIS 195 HD2 0.23 0.01 0.01 -0.04 6.97 7.18 1sefA1 HIS 195 HE1 -0.02 0.02 -0.13 -0.04 7.75 7.58 1sefA1 ALA 196 H 0.10 0.09 0.16 -0.55 8.40 8.21 1sefA1 ALA 196 HA 0.11 0.13 0.45 -0.75 4.34 4.28 1sefA1 ALA 196 HB3 0.14 0.01 0.10 -0.04 1.41 1.62 1sefA1 TYR 197 H -0.07 0.14 -0.09 -0.55 8.29 7.71 1sefA1 TYR 197 HA 0.03 0.12 0.39 -0.75 4.56 4.35 1sefA1 TYR 197 HB2 0.02 0.00 0.07 -0.04 3.06 3.10 1sefA1 TYR 197 HB3 0.02 0.14 -0.14 -0.04 2.98 2.97 1sefA1 TYR 197 HD2 0.01 0.10 -0.29 -0.04 7.15 6.93 1sefA1 TYR 197 HE2 0.00 -0.01 -0.08 -0.04 6.85 6.73 1sefA1 ILE 198 H 0.14 0.14 0.07 -0.55 8.25 8.05 1sefA1 ILE 198 HA -0.16 0.21 0.54 -0.75 4.18 4.02 1sefA1 ILE 198 HB 0.03 -0.01 0.09 -0.04 1.89 1.96 1sefA1 ILE 198 HG12 -0.17 -0.01 -0.20 -0.04 1.49 1.08 1sefA1 ILE 198 HG13 0.03 -0.04 -0.08 -0.04 1.21 1.07 1sefA1 ILE 198 HG23 -0.12 0.00 -0.21 -0.04 0.93 0.57 1sefA1 ILE 198 HD13 0.02 0.00 -0.10 -0.04 0.88 0.76 1sefA1 GLU 199 H -0.21 0.60 0.40 -0.55 8.60 8.84 1sefA1 GLU 199 HA 0.04 0.14 0.76 -0.75 4.29 4.47 1sefA1 GLU 199 HB2 -0.14 0.05 0.09 -0.04 2.09 2.04 1sefA1 GLU 199 HB3 0.06 -0.04 -0.05 -0.04 1.99 1.91 1sefA1 GLU 199 HG2 -0.34 -0.03 -0.09 -0.04 2.34 1.84 1sefA1 GLU 199 HG3 -0.43 0.15 -0.02 -0.04 2.34 1.99 1sefA1 THR 200 H 0.03 0.20 0.02 -0.55 8.28 7.99 1sefA1 THR 200 HA -0.18 0.28 0.53 -0.75 4.39 4.27 1sefA1 THR 200 HB -0.02 0.00 -0.18 -0.04 4.32 4.09 1sefA1 THR 200 HG23 0.06 -0.02 0.10 -0.04 1.22 1.32 1sefA1 HIS 201 H -0.56 0.35 0.06 -0.55 8.41 7.71 1sefA1 HIS 201 HA -0.02 0.17 0.82 -0.75 4.63 4.85 1sefA1 HIS 201 HB2 -0.07 -0.10 0.06 -0.04 3.26 3.12 1sefA1 HIS 201 HB3 -0.01 0.06 -0.10 -0.04 3.20 3.10 1sefA1 HIS 201 HD2 -0.02 -0.04 -0.15 -0.04 6.97 6.71 1sefA1 HIS 201 HE1 -0.58 0.11 -0.18 -0.04 7.75 7.06 1sefA1 VAL 202 H -0.11 0.15 0.15 -0.55 8.24 7.88 1sefA1 VAL 202 HA -1.28 0.07 0.37 -0.75 4.13 2.53 1sefA1 VAL 202 HB -0.14 0.01 0.12 -0.04 2.12 2.07 1sefA1 VAL 202 HG13 -0.03 0.01 0.00 -0.04 0.97 0.90 1sefA1 VAL 202 HG23 -0.08 0.01 0.00 -0.04 0.95 0.84 1sefA1 GLN 203 H -0.04 -0.02 -0.20 -0.55 8.47 7.66 1sefA1 GLN 203 HA -0.03 0.01 0.41 -0.75 4.36 3.99 1sefA1 GLN 203 HB2 -0.27 0.00 -0.07 -0.04 2.15 1.77 1sefA1 GLN 203 HB3 -0.04 0.08 0.14 -0.04 2.02 2.16 1sefA1 GLN 203 HG2 -0.08 0.13 0.05 -0.04 2.40 2.46 1sefA1 GLN 203 HG3 -0.07 -0.07 0.01 -0.04 2.39 2.23 1sefA1 GLN 203 HE21 -0.50 -0.03 -0.05 -0.04 6.97 6.35 1sefA1 GLN 203 HE22 -0.29 0.06 -0.05 -0.04 7.69 7.37 1sefA1 GLU 204 H 0.06 -0.04 0.24 -0.55 8.60 8.32 1sefA1 GLU 204 HA -0.07 0.36 0.60 -0.75 4.29 4.42 1sefA1 GLU 204 HB2 0.40 -0.13 -0.01 -0.04 2.09 2.31 1sefA1 GLU 204 HB3 0.41 0.04 0.07 -0.04 1.99 2.47 1sefA1 GLU 204 HG2 0.13 -0.05 0.07 -0.04 2.34 2.45 1sefA1 GLU 204 HG3 0.11 0.04 0.08 -0.04 2.34 2.53 1sefA1 HIS 205 H 0.11 0.59 0.28 -0.55 8.41 8.86 1sefA1 HIS 205 HA 0.18 0.40 0.82 -0.75 4.63 5.28 1sefA1 HIS 205 HB2 -0.01 -0.03 0.03 -0.04 3.26 3.21 1sefA1 HIS 205 HB3 0.09 -0.07 -0.11 -0.04 3.20 3.07 1sefA1 HIS 205 HD2 -0.03 -0.03 -0.15 -0.04 6.97 6.71 1sefA1 HIS 205 HE1 0.08 -0.07 -0.16 -0.04 7.75 7.56 1sefA1 GLY 206 H 0.26 0.21 0.12 -0.55 8.43 8.47 1sefA1 GLY 206 HA2 0.46 0.20 0.93 -0.51 4.01 5.08 1sefA1 GLY 206 HA3 0.57 -0.04 0.33 -0.51 4.01 4.36 1sefA1 ALA 207 H -0.22 0.87 0.28 -0.55 8.40 8.79 1sefA1 ALA 207 HA 0.10 0.34 1.27 -0.75 4.34 5.29 1sefA1 ALA 207 HB3 -0.17 -0.01 -0.08 -0.04 1.41 1.11 1sefA1 TYR 208 H -0.01 0.70 0.33 -0.55 8.29 8.75 1sefA1 TYR 208 HA 0.00 0.26 1.06 -0.75 4.56 5.13 1sefA1 TYR 208 HB2 -0.36 -0.03 -0.08 -0.04 3.06 2.55 1sefA1 TYR 208 HB3 -0.52 -0.05 0.14 -0.04 2.98 2.51 1sefA1 TYR 208 HD2 0.14 -0.06 -0.17 -0.04 7.15 7.01 1sefA1 TYR 208 HE2 0.13 0.02 -0.10 -0.04 6.85 6.86 1sefA1 LEU 209 H -0.40 0.64 0.24 -0.55 8.37 8.30 1sefA1 LEU 209 HA 0.02 0.11 0.74 -0.75 4.35 4.47 1sefA1 LEU 209 HB2 -0.19 -0.10 0.07 -0.04 1.64 1.38 1sefA1 LEU 209 HB3 -0.05 0.07 -0.13 -0.04 1.64 1.49 1sefA1 LEU 209 HG -0.20 0.08 -0.06 -0.04 1.64 1.43 1sefA1 LEU 209 HD13 -0.06 -0.02 -0.33 -0.04 0.93 0.48 1sefA1 LEU 209 HD23 -0.26 -0.03 -0.28 -0.04 0.89 0.27 1sefA1 ILE 210 H 0.04 0.60 0.46 -0.55 8.25 8.81 1sefA1 ILE 210 HA 0.03 0.14 0.97 -0.75 4.18 4.56 1sefA1 ILE 210 HB 0.10 0.00 0.13 -0.04 1.89 2.08 1sefA1 ILE 210 HG12 0.04 0.05 -0.15 -0.04 1.49 1.39 1sefA1 ILE 210 HG13 0.04 0.03 -0.22 -0.04 1.21 1.02 1sefA1 ILE 210 HG23 0.20 0.03 -0.11 -0.04 0.93 1.01 1sefA1 ILE 210 HD13 -0.01 -0.01 -0.09 -0.04 0.88 0.73 1sefA1 SER 211 H 0.04 0.34 0.26 -0.55 8.46 8.55 1sefA1 SER 211 HA 0.03 0.06 0.65 -0.75 4.49 4.47 1sefA1 SER 211 HB2 0.04 0.10 -0.08 -0.04 3.95 3.96 1sefA1 SER 211 HB3 0.05 -0.10 -0.02 -0.04 3.93 3.82 1sefA1 GLY 212 H 0.03 0.07 0.13 -0.55 8.43 8.10 1sefA1 GLY 212 HA2 0.03 -0.03 0.28 -0.51 4.01 3.78 1sefA1 GLY 212 HA3 0.05 0.19 0.13 -0.51 4.01 3.86 1sefA1 GLN 213 H 0.03 0.38 0.29 -0.55 8.47 8.62 1sefA1 GLN 213 HA 0.02 0.18 0.97 -0.75 4.36 4.78 1sefA1 GLN 213 HB2 0.02 0.04 -0.07 -0.04 2.15 2.09 1sefA1 GLN 213 HB3 0.02 0.09 0.18 -0.04 2.02 2.27 1sefA1 GLN 213 HG2 0.02 0.05 -0.07 -0.04 2.40 2.35 1sefA1 GLN 213 HG3 0.02 -0.18 -0.42 -0.04 2.39 1.76 1sefA1 GLN 213 HE21 0.01 -0.01 -0.03 -0.04 6.97 6.90 1sefA1 GLN 213 HE22 0.02 0.03 -0.05 -0.04 7.69 7.65 1sefA1 GLY 214 H 0.03 0.62 0.42 -0.55 8.43 8.95 1sefA1 GLY 214 HA2 0.01 0.06 0.70 -0.51 4.01 4.27 1sefA1 GLY 214 HA3 -0.01 0.03 0.34 -0.51 4.01 3.86 1sefA1 MET 215 H 0.09 0.68 0.28 -0.55 8.47 8.98 1sefA1 MET 215 HA 0.19 0.23 0.75 -0.75 4.52 4.94 1sefA1 MET 215 HB2 0.20 -0.03 0.17 -0.04 2.15 2.45 1sefA1 MET 215 HB3 0.29 0.01 -0.07 -0.04 2.03 2.22 1sefA1 MET 215 HG2 0.04 -0.05 -0.17 -0.04 2.63 2.40 1sefA1 MET 215 HG3 -0.03 0.01 -0.07 -0.04 2.56 2.42 1sefA1 MET 215 HE3 0.11 0.01 -0.26 -0.04 2.10 1.92 1sefA1 TYR 216 H 0.29 0.80 0.21 -0.55 8.29 9.04 1sefA1 TYR 216 HA 0.00 0.15 1.10 -0.75 4.56 5.06 1sefA1 TYR 216 HB2 -0.06 -0.03 -0.06 -0.04 3.06 2.88 1sefA1 TYR 216 HB3 -0.09 0.02 -0.06 -0.04 2.98 2.80 1sefA1 TYR 216 HD2 -0.26 0.08 -0.24 -0.04 7.15 6.68 1sefA1 TYR 216 HE2 -0.46 -0.02 -0.15 -0.04 6.85 6.18 1sefA1 ASN 217 H -0.54 0.82 0.38 -0.55 8.53 8.65 1sefA1 ASN 217 HA -0.96 0.15 0.50 -0.75 4.76 3.69 1sefA1 ASN 217 HB2 -3.10 -0.00 -0.09 -0.04 2.88 -0.36 1sefA1 ASN 217 HB3 -0.90 -0.04 0.11 -0.04 2.79 1.92 1sefA1 ASN 217 HD21 -0.40 0.01 -0.16 -0.04 7.03 6.45 1sefA1 ASN 217 HD22 -0.96 0.03 -0.18 -0.04 7.74 6.59 1sefA1 LEU 218 H -0.32 0.79 0.23 -0.55 8.37 8.53 1sefA1 LEU 218 HA -0.38 0.30 0.92 -0.75 4.35 4.44 1sefA1 LEU 218 HB2 -0.66 0.04 0.10 -0.04 1.64 1.08 1sefA1 LEU 218 HB3 -1.43 0.01 -0.03 -0.04 1.64 0.15 1sefA1 LEU 218 HG -0.44 -0.04 -0.12 -0.04 1.64 1.01 1sefA1 LEU 218 HD13 -0.38 0.05 -0.03 -0.04 0.93 0.53 1sefA1 LEU 218 HD23 -0.13 -0.05 -0.53 -0.04 0.89 0.14 1sefA1 ASP 219 H -0.28 0.75 0.13 -0.55 8.40 8.46 1sefA1 ASP 219 HA -0.11 0.06 0.36 -0.75 4.63 4.18 1sefA1 ASP 219 HB2 0.00 -0.03 -0.22 -0.04 2.71 2.42 1sefA1 ASP 219 HB3 0.03 0.13 0.15 -0.04 2.70 2.97 1sefA1 ASN 220 H -0.29 0.07 -0.42 -0.55 8.53 7.34 1sefA1 ASN 220 HA -0.33 -0.06 0.09 -0.75 4.76 3.71 1sefA1 ASN 220 HB2 -0.06 0.22 -0.27 -0.04 2.88 2.73 1sefA1 ASN 220 HB3 -0.03 -0.02 0.18 -0.04 2.79 2.87 1sefA1 ASN 220 HD21 -0.03 -0.01 -0.08 -0.04 7.03 6.87 1sefA1 ASN 220 HD22 -0.03 0.05 -0.12 -0.04 7.74 7.60 1sefA1 GLU 221 H -0.29 0.26 -0.42 -0.55 8.60 7.62 1sefA1 GLU 221 HA -0.08 0.10 0.72 -0.75 4.29 4.27 1sefA1 GLU 221 HB2 0.01 0.08 -0.11 -0.04 2.09 2.03 1sefA1 GLU 221 HB3 0.06 0.07 0.08 -0.04 1.99 2.15 1sefA1 GLU 221 HG2 0.03 -0.02 -0.03 -0.04 2.34 2.28 1sefA1 GLU 221 HG3 -0.59 0.02 -0.13 -0.04 2.34 1.60 1sefA1 TRP 222 H 0.13 0.15 0.05 -0.55 7.97 7.76 1sefA1 TRP 222 HA -0.02 0.29 0.76 -0.75 4.62 4.90 1sefA1 TRP 222 HB2 -0.08 -0.00 0.04 -0.04 3.23 3.14 1sefA1 TRP 222 HB3 -0.02 -0.02 -0.19 -0.04 3.23 2.96 1sefA1 TRP 222 HD1 -0.04 0.05 -0.12 -0.04 7.22 7.06 1sefA1 TRP 222 HE1 0.00 0.03 -0.15 -0.04 10.20 10.04 1sefA1 TRP 222 HE3 0.04 -0.03 -0.52 -0.04 7.59 7.03 1sefA1 TRP 222 HZ2 0.03 0.01 -0.14 -0.04 7.44 7.29 1sefA1 TRP 222 HZ3 -0.08 0.02 -0.14 -0.04 7.13 6.90 1sefA1 TRP 222 HH2 -0.20 -0.00 -0.22 -0.04 7.19 6.73 1sefA1 TYR 223 H 0.33 0.58 0.27 -0.55 8.29 8.92 1sefA1 TYR 223 HA 0.11 0.24 1.06 -0.75 4.56 5.22 1sefA1 TYR 223 HB2 0.04 -0.07 0.02 -0.04 3.06 3.02 1sefA1 TYR 223 HB3 0.05 0.11 -0.02 -0.04 2.98 3.09 1sefA1 TYR 223 HD2 -0.01 0.09 -0.02 -0.04 7.15 7.16 1sefA1 TYR 223 HE2 -0.04 0.06 -0.05 -0.04 6.85 6.77 1sefA1 PRO 224 HA 0.11 0.21 0.75 -0.51 4.44 5.01 1sefA1 PRO 224 HB2 0.08 -0.01 0.10 -0.04 2.28 2.40 1sefA1 PRO 224 HB3 0.06 0.01 0.11 -0.04 2.02 2.15 1sefA1 PRO 224 HG2 0.06 0.03 0.09 -0.04 2.03 2.16 1sefA1 PRO 224 HG3 0.07 0.02 0.04 -0.04 2.03 2.11 1sefA1 PRO 224 HD2 0.15 0.11 0.25 -0.04 3.68 4.15 1sefA1 PRO 224 HD3 0.11 0.20 0.22 -0.04 3.65 4.13 1sefA1 VAL 225 H 0.08 0.67 0.48 -0.55 8.24 8.91 1sefA1 VAL 225 HA 0.03 0.17 0.83 -0.75 4.13 4.41 1sefA1 VAL 225 HB -0.05 -0.04 -0.01 -0.04 2.12 1.99 1sefA1 VAL 225 HG13 -0.00 0.03 -0.27 -0.04 0.97 0.69 1sefA1 VAL 225 HG23 0.10 0.00 -0.18 -0.04 0.95 0.83 1sefA1 GLU 226 H -0.02 0.21 0.16 -0.55 8.60 8.40 1sefA1 GLU 226 HA -0.00 0.22 0.91 -0.75 4.29 4.66 1sefA1 GLU 226 HB2 -0.00 0.04 0.10 -0.04 2.09 2.18 1sefA1 GLU 226 HB3 0.01 0.01 -0.17 -0.04 1.99 1.80 1sefA1 GLU 226 HG2 0.01 -0.09 -0.08 -0.04 2.34 2.14 1sefA1 GLU 226 HG3 -0.01 0.08 -0.27 -0.04 2.34 2.10 1sefA1 LYS 227 H -0.02 0.46 0.13 -0.55 8.42 8.45 1sefA1 LYS 227 HA -0.10 -0.00 0.13 -0.75 4.32 3.59 1sefA1 LYS 227 HB2 -0.01 -0.07 -0.18 -0.04 1.87 1.57 1sefA1 LYS 227 HB3 -0.02 -0.04 0.02 -0.04 1.79 1.72 1sefA1 LYS 227 HG2 -0.04 0.09 -0.17 -0.04 1.46 1.29 1sefA1 LYS 227 HG3 -0.00 0.01 -0.76 -0.04 1.46 0.66 1sefA1 LYS 227 HD2 -0.01 -0.05 -0.14 -0.04 1.69 1.45 1sefA1 LYS 227 HD3 0.01 0.03 -0.06 -0.04 1.68 1.62 1sefA1 LYS 227 HE2 0.01 -0.01 -0.00 -0.04 2.99 2.95 1sefA1 LYS 227 HE3 0.02 0.03 0.01 -0.04 2.99 3.01 1sefA1 GLY 228 H -0.35 0.69 0.32 -0.55 8.43 8.55 1sefA1 GLY 228 HA2 -0.11 -0.00 0.39 -0.51 4.01 3.79 1sefA1 GLY 228 HA3 -0.05 0.12 0.86 -0.51 4.01 4.42 1sefA1 ASP 229 H -0.18 0.47 0.02 -0.55 8.40 8.16 1sefA1 ASP 229 HA 0.01 0.05 0.66 -0.75 4.63 4.59 1sefA1 ASP 229 HB2 -0.12 0.11 0.15 -0.04 2.71 2.81 1sefA1 ASP 229 HB3 -0.09 0.04 -0.15 -0.04 2.70 2.46 1sefA1 TYR 230 H 0.16 0.54 0.25 -0.55 8.29 8.70 1sefA1 TYR 230 HA 0.07 0.23 1.05 -0.75 4.56 5.16 1sefA1 TYR 230 HB2 0.34 0.00 0.04 -0.04 3.06 3.41 1sefA1 TYR 230 HB3 0.14 0.02 0.17 -0.04 2.98 3.27 1sefA1 TYR 230 HD2 0.26 0.00 -0.20 -0.04 7.15 7.18 1sefA1 TYR 230 HE2 0.34 -0.01 -0.22 -0.04 6.85 6.92 1sefA1 ILE 231 H -0.63 0.94 0.36 -0.55 8.25 8.37 1sefA1 ILE 231 HA -0.26 0.38 1.22 -0.75 4.18 4.77 1sefA1 ILE 231 HB -0.49 -0.09 0.03 -0.04 1.89 1.31 1sefA1 ILE 231 HG12 -0.29 0.07 -0.13 -0.04 1.49 1.09 1sefA1 ILE 231 HG13 -0.31 -0.07 -0.50 -0.04 1.21 0.29 1sefA1 ILE 231 HG23 -0.49 0.01 -0.21 -0.04 0.93 0.20 1sefA1 ILE 231 HD13 -0.60 -0.01 -0.18 -0.04 0.88 0.05 1sefA1 PHE 232 H -0.02 0.64 0.34 -0.55 8.34 8.75 1sefA1 PHE 232 HA -0.05 0.20 1.05 -0.75 4.62 5.07 1sefA1 PHE 232 HB2 0.24 -0.07 0.00 -0.04 3.15 3.28 1sefA1 PHE 232 HB3 0.05 -0.03 0.11 -0.04 3.06 3.15 1sefA1 PHE 232 HD2 0.17 0.03 -0.13 -0.04 7.28 7.31 1sefA1 PHE 232 HE2 0.07 -0.02 -0.23 -0.04 7.38 7.16 1sefA1 PHE 232 HZ -0.00 0.17 -0.46 -0.04 7.32 6.98 1sefA1 MET 233 H -0.27 0.67 0.26 -0.55 8.47 8.58 1sefA1 MET 233 HA -0.40 0.19 1.00 -0.75 4.52 4.55 1sefA1 MET 233 HB2 -0.10 -0.11 0.17 -0.04 2.15 2.07 1sefA1 MET 233 HB3 -0.21 0.17 0.04 -0.04 2.03 1.98 1sefA1 MET 233 HG2 -0.28 0.07 -0.10 -0.04 2.63 2.29 1sefA1 MET 233 HG3 -0.27 -0.11 -0.46 -0.04 2.56 1.68 1sefA1 MET 233 HE3 -0.36 -0.02 -0.20 -0.04 2.10 1.47 1sefA1 SER 234 H -0.55 0.55 0.11 -0.55 8.46 8.02 1sefA1 SER 234 HA -0.31 -0.05 0.40 -0.75 4.49 3.77 1sefA1 SER 234 HB2 0.07 -0.04 0.01 -0.04 3.95 3.95 1sefA1 SER 234 HB3 -0.09 -0.16 -0.24 -0.04 3.93 3.41 1sefA1 ALA 235 H 0.02 0.04 0.13 -0.55 8.40 8.05 1sefA1 ALA 235 HA -0.18 0.22 0.23 -0.75 4.34 3.86 1sefA1 ALA 235 HB3 -0.10 -0.04 0.14 -0.04 1.41 1.37 1sefA1 TYR 236 H -0.38 0.76 0.23 -0.55 8.29 8.36 1sefA1 TYR 236 HA -0.13 -0.16 0.25 -0.75 4.56 3.76 1sefA1 TYR 236 HB2 -0.04 0.27 -0.03 -0.04 3.06 3.22 1sefA1 TYR 236 HB3 -0.05 -0.07 0.02 -0.04 2.98 2.84 1sefA1 TYR 236 HD2 -0.01 0.08 -0.29 -0.04 7.15 6.89 1sefA1 TYR 236 HE2 0.02 -0.01 -0.06 -0.04 6.85 6.76 1sefA1 VAL 237 H -0.09 0.42 -0.54 -0.55 8.24 7.48 1sefA1 VAL 237 HA -0.03 0.03 0.39 -0.75 4.13 3.76 1sefA1 VAL 237 HB -0.09 -0.10 0.04 -0.04 2.12 1.93 1sefA1 VAL 237 HG13 -0.02 0.18 0.04 -0.04 0.97 1.13 1sefA1 VAL 237 HG23 -0.19 0.05 -0.00 -0.04 0.95 0.77 1sefA1 PRO 238 HA -0.14 0.30 0.47 -0.51 4.44 4.57 1sefA1 PRO 238 HB2 -0.16 -0.29 0.04 -0.04 2.28 1.83 1sefA1 PRO 238 HB3 -0.11 0.02 -0.01 -0.04 2.02 1.89 1sefA1 PRO 238 HG2 -0.06 0.02 0.02 -0.04 2.03 1.96 1sefA1 PRO 238 HG3 -0.05 0.10 0.07 -0.04 2.03 2.11 1sefA1 PRO 238 HD2 -0.07 -0.04 0.27 -0.04 3.68 3.80 1sefA1 PRO 238 HD3 -0.04 0.27 0.27 -0.04 3.65 4.12 1sefA1 GLN 239 H -0.20 0.27 0.31 -0.55 8.47 8.30 1sefA1 GLN 239 HA -0.25 0.39 0.77 -0.75 4.36 4.52 1sefA1 GLN 239 HB2 -0.03 -0.09 0.01 -0.04 2.15 2.00 1sefA1 GLN 239 HB3 -0.17 0.12 -0.15 -0.04 2.02 1.78 1sefA1 GLN 239 HG2 -0.25 0.28 0.07 -0.04 2.40 2.46 1sefA1 GLN 239 HG3 -0.18 -0.17 -0.02 -0.04 2.39 1.98 1sefA1 GLN 239 HE21 -0.23 -0.01 -0.09 -0.04 6.97 6.59 1sefA1 GLN 239 HE22 -0.27 0.49 -0.06 -0.04 7.69 7.81 1sefA1 ALA 240 H -0.36 0.54 0.34 -0.55 8.40 8.37 1sefA1 ALA 240 HA -0.83 0.04 0.41 -0.75 4.34 3.20 1sefA1 ALA 240 HB3 -0.25 0.04 -0.05 -0.04 1.41 1.11 1sefA1 ALA 241 H 0.14 0.15 0.22 -0.55 8.40 8.36 1sefA1 ALA 241 HA -0.18 0.24 0.89 -0.75 4.34 4.54 1sefA1 ALA 241 HB3 -0.98 0.00 -0.16 -0.04 1.41 0.24 1sefA1 TYR 242 H 0.12 0.58 0.33 -0.55 8.29 8.76 1sefA1 TYR 242 HA -0.04 0.32 0.92 -0.75 4.56 5.01 1sefA1 TYR 242 HB2 -0.03 -0.09 0.16 -0.04 3.06 3.06 1sefA1 TYR 242 HB3 -0.06 0.10 -0.02 -0.04 2.98 2.97 1sefA1 TYR 242 HD2 -0.19 0.10 -0.07 -0.04 7.15 6.95 1sefA1 TYR 242 HE2 -0.25 -0.00 -0.08 -0.04 6.85 6.48 1sefA1 ALA 243 H 0.01 0.76 0.20 -0.55 8.40 8.81 1sefA1 ALA 243 HA -0.10 0.09 0.72 -0.75 4.34 4.29 1sefA1 ALA 243 HB3 0.03 -0.00 0.05 -0.04 1.41 1.45 1sefA1 VAL 244 H 0.01 0.71 0.36 -0.55 8.24 8.77 1sefA1 VAL 244 HA 0.01 0.11 0.83 -0.75 4.13 4.33 1sefA1 VAL 244 HB 0.02 -0.06 -0.20 -0.04 2.12 1.84 1sefA1 VAL 244 HG13 0.01 -0.03 -0.23 -0.04 0.97 0.68 1sefA1 VAL 244 HG23 -0.02 0.02 -0.09 -0.04 0.95 0.82 1sefA1 GLY 245 H 0.00 0.10 0.10 -0.55 8.43 8.08 1sefA1 GLY 245 HA2 0.01 0.01 0.39 -0.51 4.01 3.90 1sefA1 GLY 245 HA3 0.02 0.12 0.71 -0.51 4.01 4.34 1sefA1 ARG 246 H 0.01 0.07 0.18 -0.55 8.46 8.16 1sefA1 ARG 246 HA 0.02 0.30 0.85 -0.75 4.34 4.76 1sefA1 ARG 246 HB2 0.01 -0.03 0.03 -0.04 1.90 1.87 1sefA1 ARG 246 HB3 0.01 0.05 0.16 -0.04 1.80 1.98 1sefA1 ARG 246 HG2 0.01 0.09 -0.05 -0.04 1.67 1.68 1sefA1 ARG 246 HG3 0.01 -0.13 -0.57 -0.04 1.67 0.94 1sefA1 ARG 246 HD2 -0.00 0.02 -0.07 -0.04 3.22 3.13 1sefA1 ARG 246 HD3 0.00 -0.03 -0.05 -0.04 3.22 3.09 1sefA1 GLU 247 H 0.02 0.01 0.14 -0.55 8.60 8.22 1sefA1 GLU 247 HA 0.02 0.17 0.67 -0.75 4.29 4.40 1sefA1 GLU 247 HB2 0.02 -0.01 0.08 -0.04 2.09 2.14 1sefA1 GLU 247 HB3 0.02 0.04 0.10 -0.04 1.99 2.11 1sefA1 GLU 247 HG2 0.01 -0.15 0.10 -0.04 2.34 2.27 1sefA1 GLU 247 HG3 0.01 0.04 0.05 -0.04 2.34 2.40 1sefA1 GLU 248 H 0.03 0.13 0.02 -0.55 8.60 8.23 1sefA1 GLU 248 HA 0.03 0.17 0.50 -0.75 4.29 4.25 1sefA1 GLU 248 HB2 0.04 0.10 0.11 -0.04 2.09 2.30 1sefA1 GLU 248 HB3 0.03 0.11 -0.03 -0.04 1.99 2.06 1sefA1 GLU 248 HG2 0.03 -0.16 -0.10 -0.04 2.34 2.06 1sefA1 GLU 248 HG3 0.03 0.00 -0.05 -0.04 2.34 2.28 1sefA1 PRO 249 HA 0.08 0.16 0.61 -0.51 4.44 4.79 1sefA1 PRO 249 HB2 0.11 0.06 -0.07 -0.04 2.28 2.34 1sefA1 PRO 249 HB3 0.08 0.01 0.01 -0.04 2.02 2.08 1sefA1 PRO 249 HG2 0.07 -0.02 -0.09 -0.04 2.03 1.95 1sefA1 PRO 249 HG3 0.07 0.04 -0.03 -0.04 2.03 2.08 1sefA1 PRO 249 HD2 0.05 0.06 0.19 -0.04 3.68 3.93 1sefA1 PRO 249 HD3 0.05 0.15 0.10 -0.04 3.65 3.91 1sefA1 LEU 250 H 0.14 0.34 0.21 -0.55 8.37 8.51 1sefA1 LEU 250 HA 0.09 0.18 0.55 -0.75 4.35 4.42 1sefA1 LEU 250 HB2 0.04 0.05 0.21 -0.04 1.64 1.89 1sefA1 LEU 250 HB3 0.12 -0.12 0.10 -0.04 1.64 1.70 1sefA1 LEU 250 HG -0.01 0.21 -0.32 -0.04 1.64 1.49 1sefA1 LEU 250 HD13 -0.26 -0.03 -0.25 -0.04 0.93 0.34 1sefA1 LEU 250 HD23 0.14 0.02 -0.25 -0.04 0.89 0.76 1sefA1 MET 251 H 0.12 0.60 0.27 -0.55 8.47 8.92 1sefA1 MET 251 HA 0.10 0.43 1.01 -0.75 4.52 5.31 1sefA1 MET 251 HB2 0.05 -0.09 0.01 -0.04 2.15 2.08 1sefA1 MET 251 HB3 -0.00 -0.01 -0.04 -0.04 2.03 1.94 1sefA1 MET 251 HG2 0.08 0.04 -0.00 -0.04 2.63 2.71 1sefA1 MET 251 HG3 0.09 -0.03 -0.61 -0.04 2.56 1.97 1sefA1 MET 251 HE3 -0.17 -0.01 -0.12 -0.04 2.10 1.76 1sefA1 TYR 252 H -0.16 0.48 0.30 -0.55 8.29 8.35 1sefA1 TYR 252 HA -0.03 0.08 0.85 -0.75 4.56 4.70 1sefA1 TYR 252 HB2 -0.03 0.07 -0.24 -0.04 3.06 2.81 1sefA1 TYR 252 HB3 -0.02 -0.02 -0.20 -0.04 2.98 2.69 1sefA1 TYR 252 HD2 0.07 0.01 -0.44 -0.04 7.15 6.75 1sefA1 TYR 252 HE2 -0.22 0.01 -0.24 -0.04 6.85 6.36 1sefA1 VAL 253 H 0.01 0.47 0.34 -0.55 8.24 8.51 1sefA1 VAL 253 HA -0.18 0.31 1.04 -0.75 4.13 4.55 1sefA1 VAL 253 HB -0.32 -0.04 0.16 -0.04 2.12 1.89 1sefA1 VAL 253 HG13 -0.35 0.01 -0.08 -0.04 0.97 0.50 1sefA1 VAL 253 HG23 -0.60 -0.01 -0.03 -0.04 0.95 0.27 1sefA1 TYR 254 H -0.24 0.63 0.37 -0.55 8.29 8.50 1sefA1 TYR 254 HA 0.01 0.34 0.90 -0.75 4.56 5.05 1sefA1 TYR 254 HB2 -0.02 -0.00 -0.10 -0.04 3.06 2.89 1sefA1 TYR 254 HB3 0.14 -0.05 -0.30 -0.04 2.98 2.73 1sefA1 TYR 254 HD2 -0.25 0.15 -0.28 -0.04 7.15 6.73 1sefA1 TYR 254 HE2 -0.33 0.00 -0.24 -0.04 6.85 6.24 1sefA1 SER 255 H 0.12 0.26 0.29 -0.55 8.46 8.58 1sefA1 SER 255 HA -0.25 0.25 1.01 -0.75 4.49 4.74 1sefA1 SER 255 HB2 -0.66 0.02 0.08 -0.04 3.95 3.36 1sefA1 SER 255 HB3 -0.50 -0.01 0.03 -0.04 3.93 3.40 1sefA1 LYS 256 H -0.09 0.36 0.26 -0.55 8.42 8.39 1sefA1 LYS 256 HA 0.20 0.29 0.53 -0.75 4.32 4.58 1sefA1 LYS 256 HB2 0.22 0.06 0.09 -0.04 1.87 2.20 1sefA1 LYS 256 HB3 0.42 0.06 -0.27 -0.04 1.79 1.96 1sefA1 LYS 256 HG2 0.13 -0.07 -0.20 -0.04 1.46 1.28 1sefA1 LYS 256 HG3 0.08 0.03 -0.49 -0.04 1.46 1.04 1sefA1 LYS 256 HD2 0.09 0.04 -0.14 -0.04 1.69 1.64 1sefA1 LYS 256 HD3 0.17 -0.02 -0.20 -0.04 1.68 1.58 1sefA1 LYS 256 HE2 0.30 -0.05 -0.23 -0.04 2.99 2.97 1sefA1 LYS 256 HE3 0.06 -0.00 -0.24 -0.04 2.99 2.76 1sefA1 ASP 257 H 0.12 0.08 0.21 -0.55 8.40 8.26 1sefA1 ASP 257 HA 0.10 0.20 0.78 -0.75 4.63 4.96 1sefA1 ASP 257 HB2 0.08 0.10 0.09 -0.04 2.71 2.95 1sefA1 ASP 257 HB3 0.16 0.01 0.14 -0.04 2.70 2.97 1sefA1 ALA 258 H 0.04 0.71 0.02 -0.55 8.40 8.63 1sefA1 ALA 258 HA 0.01 0.02 0.39 -0.75 4.34 4.00 1sefA1 ALA 258 HB3 -0.01 0.02 -0.31 -0.04 1.41 1.07 1sefA1 ASN 259 H -0.03 0.10 0.06 -0.55 8.53 8.11 1sefA1 ASN 259 HA -0.02 -0.03 0.28 -0.75 4.76 4.24 1sefA1 ASN 259 HB2 -0.02 0.36 0.08 -0.04 2.88 3.26 1sefA1 ASN 259 HB3 -0.29 -0.09 0.13 -0.04 2.79 2.50 1sefA1 ASN 259 HD21 -0.10 -0.11 -0.21 -0.04 7.03 6.57 1sefA1 ASN 259 HD22 -0.03 0.62 -0.11 -0.04 7.74 8.18 1sefA1 ARG 260 H 0.05 0.06 -0.31 -0.55 8.46 7.71 1sefA1 ARG 260 HA 0.08 0.18 0.78 -0.75 4.34 4.63 1sefA1 ARG 260 HB2 0.02 -0.07 -0.12 -0.04 1.90 1.69 1sefA1 ARG 260 HB3 0.01 0.00 0.08 -0.04 1.80 1.86 1sefA1 ARG 260 HG2 0.03 0.10 -0.40 -0.04 1.67 1.35 1sefA1 ARG 260 HG3 -0.04 -0.05 0.00 -0.04 1.67 1.54 1sefA1 ARG 260 HD2 -0.03 -0.04 -0.04 -0.04 3.22 3.07 1sefA1 ARG 260 HD3 0.05 0.06 0.10 -0.04 3.22 3.39 1sefA1 GLU 261 H 0.03 0.20 0.13 -0.55 8.60 8.41 1sefA1 GLU 261 HA 0.04 0.19 0.92 -0.75 4.29 4.69 1sefA1 GLU 261 HB2 0.03 -0.03 0.05 -0.04 2.09 2.10 1sefA1 GLU 261 HB3 0.03 0.09 0.05 -0.04 1.99 2.12 1sefA1 GLU 261 HG2 0.04 0.03 -0.08 -0.04 2.34 2.30 1sefA1 GLU 261 HG3 0.04 -0.04 -0.16 -0.04 2.34 2.14 1sefA1 PRO 262 HA 0.04 0.03 0.45 -0.51 4.44 4.45 1sefA1 PRO 262 HB2 0.05 0.00 -0.00 -0.04 2.28 2.29 1sefA1 PRO 262 HB3 0.06 0.06 0.07 -0.04 2.02 2.17 1sefA1 PRO 262 HG2 0.07 0.02 0.06 -0.04 2.03 2.15 1sefA1 PRO 262 HG3 0.05 0.04 0.03 -0.04 2.03 2.11 1sefA1 PRO 262 HD2 0.05 0.08 0.19 -0.04 3.68 3.95 1sefA1 PRO 262 HD3 0.05 0.15 0.22 -0.04 3.65 4.02 1sefA1 GLU 263 H 0.03 0.12 0.20 -0.55 8.60 8.41 1sefA1 GLU 263 HA 0.02 0.13 0.81 -0.75 4.29 4.50 1sefA1 GLU 263 HB2 0.01 0.07 0.08 -0.04 2.09 2.22 1sefA1 GLU 263 HB3 0.02 0.01 0.10 -0.04 1.99 2.08 1sefA1 GLU 263 HG2 0.01 0.03 0.01 -0.04 2.34 2.35 1sefA1 GLU 263 HG3 0.01 -0.04 -0.11 -0.04 2.34 2.17 1sefA1 LEU 264 H 0.02 0.11 0.05 -0.55 8.37 8.01 1sefA1 LEU 264 HA 0.02 0.24 0.65 -0.75 4.35 4.50 1sefA1 LEU 264 HB2 0.02 -0.00 0.08 -0.04 1.64 1.69 1sefA1 LEU 264 HB3 0.01 0.01 0.05 -0.04 1.64 1.68 1sefA1 LEU 264 HG 0.02 -0.01 -0.03 -0.04 1.64 1.58 1sefA1 LEU 264 HD13 0.02 0.03 -0.11 -0.04 0.93 0.83 1sefA1 LEU 264 HD23 0.02 -0.03 -0.21 -0.04 0.89 0.63