============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 37 rings ring int. center anis. iso. PHE 1 1.000 69.721 59.212 60.889 -99.200 -91.000 PHE 8 1.000 55.199 55.394 52.762 -99.200 -91.000 HIS 19 0.900 46.837 34.317 43.464 -99.200 -91.000 TYR 20 0.840 54.828 34.288 45.443 -99.200 -91.000 PHE 21 1.000 50.031 38.748 48.176 -99.200 -91.000 PHE 32 1.000 58.383 64.591 63.336 -99.200 -91.000 PHE 50 1.000 44.766 38.481 48.008 -99.200 -91.000 PHE 52 1.000 45.965 46.822 48.278 -99.200 -91.000 HIS 53 0.900 38.925 46.620 49.987 -99.200 -91.000 PHE 63 1.000 55.120 58.340 57.072 -99.200 -91.000 TYR 66 0.840 52.340 58.716 69.049 -99.200 -91.000 TYR 73 0.840 58.248 50.743 70.943 -99.200 -91.000 PHE 74 1.000 55.112 52.601 66.441 -99.200 -91.000 PHE 78 1.000 62.737 55.164 62.094 -99.200 -91.000 PHE 82 1.000 58.727 50.942 63.305 -99.200 -91.000 TRP 84 1.040 54.303 46.554 61.290 -99.200 -91.000 TRP6 84 1.020 52.768 45.083 60.283 -99.200 -91.000 TYR 90 0.840 39.689 39.931 57.811 -99.200 -91.000 PHE 95 1.000 42.307 32.654 61.970 -99.200 -91.000 HIS 99 0.900 58.719 40.105 60.959 -99.200 -91.000 TYR 111 0.840 57.146 51.365 55.568 -99.200 -91.000 PHE 120 1.000 41.132 36.086 54.381 -99.200 -91.000 TRP 134 1.040 40.062 48.183 55.358 -99.200 -91.000 TRP6 134 1.020 39.416 46.329 56.645 -99.200 -91.000 TYR 142 0.840 47.893 46.534 75.875 -99.200 -91.000 HIS 163 0.900 29.502 48.635 58.358 -99.200 -91.000 HIS 167 0.900 40.450 41.126 68.706 -99.200 -91.000 HIS 169 0.900 43.967 39.260 68.008 -99.200 -91.000 TYR 172 0.840 52.465 48.185 66.792 -99.200 -91.000 PHE 186 1.000 44.987 51.069 77.299 -99.200 -91.000 HIS 187 0.900 49.545 55.270 72.997 -99.200 -91.000 PHE 188 1.000 42.118 54.915 74.314 -99.200 -91.000 HIS 191 0.900 42.526 52.415 61.963 -99.200 -91.000 TYR 203 0.840 43.588 48.074 44.586 -99.200 -91.000 TYR 206 0.840 44.859 60.411 53.816 -99.200 -91.000 TYR 213 0.840 47.527 60.052 77.463 -99.200 -91.000 HIS 223 0.900 43.013 57.341 87.184 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xmzA1 PHE 4 HA 0.01 -0.06 0.19 -0.75 4.62 4.01 1xmzA1 PHE 4 HB2 0.05 -0.01 0.03 -0.04 3.15 3.18 1xmzA1 PHE 4 HB3 0.03 -0.02 -0.09 -0.04 3.06 2.94 1xmzA1 PHE 4 HD2 0.03 0.04 0.02 -0.04 7.28 7.32 1xmzA1 PHE 4 HE2 0.03 -0.00 0.03 -0.04 7.38 7.40 1xmzA1 PHE 4 HZ 0.03 -0.03 0.04 -0.04 7.32 7.32 1xmzA1 LEU 5 H 0.19 0.05 0.07 -0.55 8.37 8.14 1xmzA1 LEU 5 HA 0.03 0.19 0.98 -0.75 4.35 4.80 1xmzA1 LEU 5 HB2 0.27 -0.03 0.05 -0.04 1.64 1.88 1xmzA1 LEU 5 HB3 0.04 -0.04 0.15 -0.04 1.64 1.75 1xmzA1 LEU 5 HG 0.01 0.01 0.01 -0.04 1.64 1.63 1xmzA1 LEU 5 HD13 -0.16 -0.01 0.00 -0.04 0.93 0.72 1xmzA1 LEU 5 HD23 -0.54 0.02 -0.14 -0.04 0.89 0.18 1xmzA1 LYS 6 H 0.13 0.28 0.15 -0.55 8.42 8.43 1xmzA1 LYS 6 HA 0.10 0.13 0.74 -0.75 4.32 4.54 1xmzA1 LYS 6 HB2 0.09 0.12 -0.03 -0.04 1.87 2.01 1xmzA1 LYS 6 HB3 0.07 -0.14 0.12 -0.04 1.79 1.80 1xmzA1 LYS 6 HG2 0.05 -0.02 -0.02 -0.04 1.46 1.43 1xmzA1 LYS 6 HG3 0.07 0.13 -0.68 -0.04 1.46 0.94 1xmzA1 LYS 6 HD2 0.06 0.06 0.03 -0.04 1.69 1.79 1xmzA1 LYS 6 HD3 0.04 -0.08 0.02 -0.04 1.68 1.62 1xmzA1 LYS 6 HE2 0.05 0.10 -0.09 -0.04 2.99 3.01 1xmzA1 LYS 6 HE3 0.05 0.01 -0.01 -0.04 2.99 3.01 1xmzA1 LYS 7 H 0.08 0.15 0.16 -0.55 8.42 8.25 1xmzA1 LYS 7 HA 0.27 -0.01 0.47 -0.75 4.32 4.29 1xmzA1 LYS 7 HB2 0.02 0.02 0.14 -0.04 1.87 2.01 1xmzA1 LYS 7 HB3 0.06 0.00 0.16 -0.04 1.79 1.98 1xmzA1 LYS 7 HG2 0.09 0.03 -0.15 -0.04 1.46 1.39 1xmzA1 LYS 7 HG3 0.11 -0.05 0.09 -0.04 1.46 1.56 1xmzA1 LYS 7 HD2 0.01 0.01 0.03 -0.04 1.69 1.71 1xmzA1 LYS 7 HD3 0.04 0.01 -0.00 -0.04 1.68 1.68 1xmzA1 LYS 7 HE2 0.05 -0.00 -0.00 -0.04 2.99 2.99 1xmzA1 LYS 7 HE3 0.05 -0.02 0.01 -0.04 2.99 2.99 1xmzA1 THR 8 H 0.10 0.12 -0.05 -0.55 8.28 7.90 1xmzA1 THR 8 HA 0.18 0.32 0.94 -0.75 4.39 5.08 1xmzA1 THR 8 HB 0.08 -0.05 0.10 -0.04 4.32 4.41 1xmzA1 THR 8 HG23 0.10 0.00 -0.12 -0.04 1.22 1.16 1xmzA1 MET 9 H 0.27 0.68 0.37 -0.55 8.47 9.24 1xmzA1 MET 9 HA 0.12 0.22 1.02 -0.75 4.52 5.12 1xmzA1 MET 9 HB2 0.20 0.00 0.06 -0.04 2.15 2.37 1xmzA1 MET 9 HB3 0.10 0.00 0.08 -0.04 2.03 2.17 1xmzA1 MET 9 HG2 0.07 0.10 -0.07 -0.04 2.63 2.70 1xmzA1 MET 9 HG3 0.09 0.00 -0.33 -0.04 2.56 2.28 1xmzA1 MET 9 HE3 -0.05 0.03 0.05 -0.04 2.10 2.09 1xmzA1 PRO 10 HA 0.05 0.17 1.12 -0.51 4.44 5.27 1xmzA1 PRO 10 HB2 -0.02 0.04 0.14 -0.04 2.28 2.40 1xmzA1 PRO 10 HB3 -0.00 -0.03 0.19 -0.04 2.02 2.14 1xmzA1 PRO 10 HG2 0.04 0.03 0.16 -0.04 2.03 2.22 1xmzA1 PRO 10 HG3 0.03 -0.02 0.11 -0.04 2.03 2.10 1xmzA1 PRO 10 HD2 0.07 0.34 0.44 -0.04 3.68 4.50 1xmzA1 PRO 10 HD3 0.07 0.08 0.23 -0.04 3.65 3.99 1xmzA1 PHE 11 H -0.24 0.63 0.41 -0.55 8.34 8.58 1xmzA1 PHE 11 HA -0.12 0.23 0.83 -0.75 4.62 4.80 1xmzA1 PHE 11 HB2 -0.58 0.07 -0.00 -0.04 3.15 2.59 1xmzA1 PHE 11 HB3 -0.10 -0.01 -0.05 -0.04 3.06 2.86 1xmzA1 PHE 11 HD2 -0.06 0.06 -0.36 -0.04 7.28 6.88 1xmzA1 PHE 11 HE2 -0.21 -0.01 -0.35 -0.04 7.38 6.78 1xmzA1 PHE 11 HZ -0.14 -0.02 -0.34 -0.04 7.32 6.78 1xmzA1 LYS 12 H -0.10 0.71 0.46 -0.55 8.42 8.93 1xmzA1 LYS 12 HA -0.06 0.20 1.04 -0.75 4.32 4.75 1xmzA1 LYS 12 HB2 -0.01 0.06 0.29 -0.04 1.87 2.16 1xmzA1 LYS 12 HB3 -0.05 -0.01 0.08 -0.04 1.79 1.77 1xmzA1 LYS 12 HG2 -0.03 0.04 0.01 -0.04 1.46 1.44 1xmzA1 LYS 12 HG3 -0.01 -0.04 -0.03 -0.04 1.46 1.34 1xmzA1 LYS 12 HD2 -0.01 0.01 0.02 -0.04 1.69 1.68 1xmzA1 LYS 12 HD3 -0.01 -0.02 -0.02 -0.04 1.68 1.58 1xmzA1 LYS 12 HE2 0.00 -0.01 -0.06 -0.04 2.99 2.89 1xmzA1 LYS 12 HE3 0.00 -0.02 -0.03 -0.04 2.99 2.90 1xmzA1 THR 13 H 0.05 0.51 0.43 -0.55 8.28 8.71 1xmzA1 THR 13 HA 0.14 0.30 1.12 -0.75 4.39 5.20 1xmzA1 THR 13 HB 0.18 0.00 -0.03 -0.04 4.32 4.43 1xmzA1 THR 13 HG23 0.22 0.04 -0.25 -0.04 1.22 1.20 1xmzA1 THR 14 H 0.10 0.62 0.43 -0.55 8.28 8.88 1xmzA1 THR 14 HA 0.07 0.26 0.93 -0.75 4.39 4.90 1xmzA1 THR 14 HB 0.04 0.00 0.20 -0.04 4.32 4.52 1xmzA1 THR 14 HG23 0.03 0.00 0.07 -0.04 1.22 1.28 1xmzA1 ILE 15 H 0.06 0.63 0.36 -0.55 8.25 8.75 1xmzA1 ILE 15 HA 0.04 0.32 1.06 -0.75 4.18 4.83 1xmzA1 ILE 15 HB 0.16 -0.14 0.03 -0.04 1.89 1.90 1xmzA1 ILE 15 HG12 0.14 0.12 -0.28 -0.04 1.49 1.43 1xmzA1 ILE 15 HG13 0.15 -0.08 -0.47 -0.04 1.21 0.78 1xmzA1 ILE 15 HG23 0.15 -0.01 -0.29 -0.04 0.93 0.75 1xmzA1 ILE 15 HD13 0.23 -0.00 -0.27 -0.04 0.88 0.79 1xmzA1 GLU 16 H -0.07 0.64 0.40 -0.55 8.60 9.03 1xmzA1 GLU 16 HA -0.36 0.25 1.18 -0.75 4.29 4.60 1xmzA1 GLU 16 HB2 -0.05 0.00 0.19 -0.04 2.09 2.19 1xmzA1 GLU 16 HB3 -0.06 0.00 0.16 -0.04 1.99 2.04 1xmzA1 GLU 16 HG2 -0.04 0.06 -0.12 -0.04 2.34 2.20 1xmzA1 GLU 16 HG3 -0.01 0.01 -0.07 -0.04 2.34 2.23 1xmzA1 GLY 17 H -0.90 0.65 0.43 -0.55 8.43 8.06 1xmzA1 GLY 17 HA2 -0.15 0.23 1.00 -0.51 4.01 4.58 1xmzA1 GLY 17 HA3 -0.43 -0.02 0.23 -0.51 4.01 3.29 1xmzA1 THR 18 H 0.07 0.56 0.37 -0.55 8.28 8.73 1xmzA1 THR 18 HA 0.25 0.40 0.70 -0.75 4.39 4.99 1xmzA1 THR 18 HB 0.11 -0.03 0.12 -0.04 4.32 4.47 1xmzA1 THR 18 HG23 0.14 -0.04 -0.32 -0.04 1.22 0.96 1xmzA1 VAL 19 H 0.30 0.69 0.14 -0.55 8.24 8.82 1xmzA1 VAL 19 HA 0.07 0.20 0.98 -0.75 4.13 4.62 1xmzA1 VAL 19 HB -0.60 0.09 0.02 -0.04 2.12 1.59 1xmzA1 VAL 19 HG13 -0.57 -0.02 -0.22 -0.04 0.97 0.12 1xmzA1 VAL 19 HG23 -0.27 -0.01 -0.26 -0.04 0.95 0.37 1xmzA1 ASN 20 H 0.13 0.55 0.17 -0.55 8.53 8.83 1xmzA1 ASN 20 HA 0.11 -0.05 0.38 -0.75 4.76 4.46 1xmzA1 ASN 20 HB2 0.10 0.12 -0.31 -0.04 2.88 2.74 1xmzA1 ASN 20 HB3 0.11 0.07 0.23 -0.04 2.79 3.17 1xmzA1 ASN 20 HD21 0.17 0.37 0.04 -0.04 7.03 7.57 1xmzA1 ASN 20 HD22 0.11 0.06 -0.02 -0.04 7.74 7.85 1xmzA1 GLY 21 H 0.13 0.06 -0.33 -0.55 8.43 7.74 1xmzA1 GLY 21 HA2 0.10 -0.01 0.22 -0.51 4.01 3.81 1xmzA1 GLY 21 HA3 0.11 0.12 0.44 -0.51 4.01 4.16 1xmzA1 HIS 22 H 0.27 0.47 -0.41 -0.55 8.41 8.19 1xmzA1 HIS 22 HA 0.18 0.09 0.72 -0.75 4.63 4.86 1xmzA1 HIS 22 HB2 0.17 0.03 0.01 -0.04 3.26 3.44 1xmzA1 HIS 22 HB3 0.29 0.02 0.14 -0.04 3.20 3.60 1xmzA1 HIS 22 HD2 0.36 -0.16 -0.34 -0.04 6.97 6.79 1xmzA1 HIS 22 HE1 0.08 -0.02 0.00 -0.04 7.75 7.76 1xmzA1 TYR 23 H -0.04 0.15 0.23 -0.55 8.29 8.08 1xmzA1 TYR 23 HA 0.08 0.25 0.86 -0.75 4.56 4.99 1xmzA1 TYR 23 HB2 -0.03 -0.03 0.10 -0.04 3.06 3.06 1xmzA1 TYR 23 HB3 -0.08 -0.04 0.15 -0.04 2.98 2.97 1xmzA1 TYR 23 HD2 -0.05 -0.03 -0.08 -0.04 7.15 6.95 1xmzA1 TYR 23 HE2 -0.05 -0.04 -0.06 -0.04 6.85 6.66 1xmzA1 PHE 24 H -0.78 0.62 0.42 -0.55 8.34 8.05 1xmzA1 PHE 24 HA -0.23 0.13 0.40 -0.75 4.62 4.17 1xmzA1 PHE 24 HB2 0.05 0.07 0.09 -0.04 3.15 3.32 1xmzA1 PHE 24 HB3 0.21 0.10 -0.22 -0.04 3.06 3.11 1xmzA1 PHE 24 HD2 0.18 0.09 -0.30 -0.04 7.28 7.21 1xmzA1 PHE 24 HE2 0.09 -0.05 -0.39 -0.04 7.38 6.99 1xmzA1 PHE 24 HZ 0.08 -0.02 -0.29 -0.04 7.32 7.05 1xmzA1 LYS 25 H 0.01 0.54 0.37 -0.55 8.42 8.79 1xmzA1 LYS 25 HA -0.22 0.33 1.01 -0.75 4.32 4.69 1xmzA1 LYS 25 HB2 -0.17 0.00 -0.05 -0.04 1.87 1.60 1xmzA1 LYS 25 HB3 -0.01 0.00 0.09 -0.04 1.79 1.83 1xmzA1 LYS 25 HG2 0.01 0.05 0.03 -0.04 1.46 1.50 1xmzA1 LYS 25 HG3 -0.05 0.07 0.18 -0.04 1.46 1.62 1xmzA1 LYS 25 HD2 0.05 -0.04 -0.04 -0.04 1.69 1.62 1xmzA1 LYS 25 HD3 0.03 0.00 -0.01 -0.04 1.68 1.67 1xmzA1 LYS 25 HE2 0.08 0.02 0.03 -0.04 2.99 3.08 1xmzA1 LYS 25 HE3 0.18 -0.04 -0.03 -0.04 2.99 3.06 1xmzA1 CYS 26 H 0.07 0.71 0.44 -0.55 8.50 9.17 1xmzA1 CYS 26 HA 0.12 0.15 1.27 -0.75 4.58 5.37 1xmzA1 CYS 26 HB2 0.21 -0.07 -0.06 -0.04 2.97 3.00 1xmzA1 CYS 26 HB3 0.19 0.11 -0.01 -0.04 2.97 3.23 1xmzA1 THR 27 H 0.08 0.54 0.46 -0.55 8.28 8.81 1xmzA1 THR 27 HA 0.07 0.33 0.98 -0.75 4.39 5.02 1xmzA1 THR 27 HB 0.04 0.05 0.25 -0.04 4.32 4.61 1xmzA1 THR 27 HG23 0.04 -0.02 0.01 -0.04 1.22 1.21 1xmzA1 GLY 28 H 0.06 0.49 0.48 -0.55 8.43 8.91 1xmzA1 GLY 28 HA2 0.04 0.21 0.91 -0.51 4.01 4.66 1xmzA1 GLY 28 HA3 0.09 0.01 0.44 -0.51 4.01 4.04 1xmzA1 LYS 29 H -0.05 0.52 0.45 -0.55 8.42 8.79 1xmzA1 LYS 29 HA -0.16 0.28 1.10 -0.75 4.32 4.77 1xmzA1 LYS 29 HB2 -0.08 -0.07 0.16 -0.04 1.87 1.83 1xmzA1 LYS 29 HB3 -0.13 0.05 0.15 -0.04 1.79 1.82 1xmzA1 LYS 29 HG2 -0.06 0.06 0.14 -0.04 1.46 1.56 1xmzA1 LYS 29 HG3 -0.04 -0.05 -0.27 -0.04 1.46 1.06 1xmzA1 LYS 29 HD2 -0.03 -0.01 -0.00 -0.04 1.69 1.61 1xmzA1 LYS 29 HD3 -0.04 -0.04 0.01 -0.04 1.68 1.57 1xmzA1 LYS 29 HE2 -0.04 -0.04 0.01 -0.04 2.99 2.89 1xmzA1 LYS 29 HE3 -0.07 0.04 0.04 -0.04 2.99 2.97 1xmzA1 GLY 30 H -0.64 0.69 0.48 -0.55 8.43 8.41 1xmzA1 GLY 30 HA2 -0.34 0.05 0.81 -0.51 4.01 4.03 1xmzA1 GLY 30 HA3 -0.88 0.07 0.57 -0.51 4.01 3.26 1xmzA1 GLU 31 H -0.28 0.65 0.49 -0.55 8.60 8.91 1xmzA1 GLU 31 HA 0.03 0.25 0.90 -0.75 4.29 4.72 1xmzA1 GLU 31 HB2 -0.07 0.05 -0.08 -0.04 2.09 1.96 1xmzA1 GLU 31 HB3 -0.05 -0.06 -0.01 -0.04 1.99 1.84 1xmzA1 GLU 31 HG2 0.07 -0.01 -0.15 -0.04 2.34 2.22 1xmzA1 GLU 31 HG3 0.08 0.02 -0.22 -0.04 2.34 2.18 1xmzA1 GLY 32 H 0.28 0.63 0.41 -0.55 8.43 9.20 1xmzA1 GLY 32 HA2 0.07 0.03 0.57 -0.51 4.01 4.17 1xmzA1 GLY 32 HA3 -0.22 0.13 0.56 -0.51 4.01 3.97 1xmzA1 ASN 33 H 0.22 0.52 0.26 -0.55 8.53 8.99 1xmzA1 ASN 33 HA 0.24 0.42 1.23 -0.75 4.76 5.90 1xmzA1 ASN 33 HB2 0.15 0.00 0.16 -0.04 2.88 3.15 1xmzA1 ASN 33 HB3 0.17 -0.16 0.29 -0.04 2.79 3.04 1xmzA1 ASN 33 HD21 0.12 -0.06 0.05 -0.04 7.03 7.10 1xmzA1 ASN 33 HD22 0.12 0.00 0.05 -0.04 7.74 7.86 1xmzA1 PRO 34 HA -0.16 0.01 0.29 -0.51 4.44 4.07 1xmzA1 PRO 34 HB2 -0.72 -0.01 0.03 -0.04 2.28 1.54 1xmzA1 PRO 34 HB3 -0.64 0.17 0.03 -0.04 2.02 1.54 1xmzA1 PRO 34 HG2 -0.15 0.06 0.06 -0.04 2.03 1.97 1xmzA1 PRO 34 HG3 -0.51 -0.01 -0.06 -0.04 2.03 1.41 1xmzA1 PRO 34 HD2 0.20 0.24 0.20 -0.04 3.68 4.27 1xmzA1 PRO 34 HD3 0.23 0.18 0.10 -0.04 3.65 4.12 1xmzA1 PHE 35 H 0.28 0.13 -0.14 -0.55 8.34 8.06 1xmzA1 PHE 35 HA 0.05 0.23 0.54 -0.75 4.62 4.69 1xmzA1 PHE 35 HB2 0.04 -0.03 0.07 -0.04 3.15 3.19 1xmzA1 PHE 35 HB3 0.04 0.01 0.10 -0.04 3.06 3.17 1xmzA1 PHE 35 HD2 0.04 0.01 0.01 -0.04 7.28 7.29 1xmzA1 PHE 35 HE2 0.02 0.01 -0.15 -0.04 7.38 7.22 1xmzA1 PHE 35 HZ 0.03 0.01 -0.08 -0.04 7.32 7.24 1xmzA1 GLU 36 H 0.19 0.06 -0.20 -0.55 8.60 8.10 1xmzA1 GLU 36 HA 0.10 0.17 0.81 -0.75 4.29 4.62 1xmzA1 GLU 36 HB2 0.13 0.00 0.11 -0.04 2.09 2.29 1xmzA1 GLU 36 HB3 0.10 0.00 0.12 -0.04 1.99 2.16 1xmzA1 GLU 36 HG2 0.10 0.04 -0.01 -0.04 2.34 2.43 1xmzA1 GLU 36 HG3 0.15 -0.09 -0.04 -0.04 2.34 2.32 1xmzA1 GLY 37 H 0.09 0.30 -0.42 -0.55 8.43 7.86 1xmzA1 GLY 37 HA2 0.05 -0.00 -0.31 -0.51 4.01 3.25 1xmzA1 GLY 37 HA3 0.00 0.08 0.32 -0.51 4.01 3.90 1xmzA1 THR 38 H 0.13 0.17 -0.02 -0.55 8.28 8.01 1xmzA1 THR 38 HA -0.10 0.40 1.16 -0.75 4.39 5.10 1xmzA1 THR 38 HB 0.19 -0.00 0.07 -0.04 4.32 4.54 1xmzA1 THR 38 HG23 0.11 0.04 -0.18 -0.04 1.22 1.14 1xmzA1 GLN 39 H -0.24 0.52 0.42 -0.55 8.47 8.63 1xmzA1 GLN 39 HA -0.10 0.10 0.84 -0.75 4.36 4.45 1xmzA1 GLN 39 HB2 -0.28 -0.01 -0.08 -0.04 2.15 1.74 1xmzA1 GLN 39 HB3 -0.85 0.04 -0.23 -0.04 2.02 0.95 1xmzA1 GLN 39 HG2 -0.24 0.14 -0.09 -0.04 2.40 2.17 1xmzA1 GLN 39 HG3 -0.14 -0.09 -0.27 -0.04 2.39 1.85 1xmzA1 GLN 39 HE21 -0.08 0.20 -0.13 -0.04 6.97 6.92 1xmzA1 GLN 39 HE22 -0.12 0.04 -0.21 -0.04 7.69 7.36 1xmzA1 GLU 40 H 0.03 0.63 0.41 -0.55 8.60 9.11 1xmzA1 GLU 40 HA 0.11 0.27 0.95 -0.75 4.29 4.87 1xmzA1 GLU 40 HB2 0.20 0.00 -0.14 -0.04 2.09 2.11 1xmzA1 GLU 40 HB3 0.06 0.00 0.07 -0.04 1.99 2.07 1xmzA1 GLU 40 HG2 0.07 0.01 -0.03 -0.04 2.34 2.35 1xmzA1 GLU 40 HG3 0.18 0.02 -0.09 -0.04 2.34 2.41 1xmzA1 MET 41 H 0.08 0.62 0.41 -0.55 8.47 9.03 1xmzA1 MET 41 HA -0.12 0.16 0.92 -0.75 4.52 4.72 1xmzA1 MET 41 HB2 -0.10 0.07 -0.20 -0.04 2.15 1.88 1xmzA1 MET 41 HB3 0.01 -0.03 -0.30 -0.04 2.03 1.66 1xmzA1 MET 41 HG2 0.16 0.01 -0.07 -0.04 2.63 2.69 1xmzA1 MET 41 HG3 0.12 -0.02 -0.52 -0.04 2.56 2.10 1xmzA1 MET 41 HE3 0.27 0.05 -0.27 -0.04 2.10 2.11 1xmzA1 LYS 42 H -0.06 0.68 0.45 -0.55 8.42 8.94 1xmzA1 LYS 42 HA 0.00 0.28 1.23 -0.75 4.32 5.08 1xmzA1 LYS 42 HB2 -0.04 0.00 0.25 -0.04 1.87 2.05 1xmzA1 LYS 42 HB3 -0.03 0.00 0.06 -0.04 1.79 1.78 1xmzA1 LYS 42 HG2 -0.02 0.00 -0.01 -0.04 1.46 1.39 1xmzA1 LYS 42 HG3 -0.04 -0.00 -0.01 -0.04 1.46 1.37 1xmzA1 LYS 42 HD2 -0.04 0.01 -0.03 -0.04 1.69 1.59 1xmzA1 LYS 42 HD3 -0.04 -0.03 -0.04 -0.04 1.68 1.54 1xmzA1 LYS 42 HE2 -0.03 -0.01 -0.02 -0.04 2.99 2.89 1xmzA1 LYS 42 HE3 -0.04 0.02 0.02 -0.04 2.99 2.95 1xmzA1 ILE 43 H 0.01 0.75 0.40 -0.55 8.25 8.86 1xmzA1 ILE 43 HA 0.09 0.26 1.19 -0.75 4.18 4.96 1xmzA1 ILE 43 HB 0.01 -0.10 0.04 -0.04 1.89 1.80 1xmzA1 ILE 43 HG12 0.36 0.02 -0.20 -0.04 1.49 1.62 1xmzA1 ILE 43 HG13 0.18 0.03 -0.39 -0.04 1.21 0.98 1xmzA1 ILE 43 HG23 0.30 0.01 -0.26 -0.04 0.93 0.93 1xmzA1 ILE 43 HD13 0.16 0.02 -0.19 -0.04 0.88 0.82 1xmzA1 GLU 44 H 0.07 0.83 0.45 -0.55 8.60 9.40 1xmzA1 GLU 44 HA 0.01 0.29 1.12 -0.75 4.29 4.96 1xmzA1 GLU 44 HB2 0.00 -0.05 0.02 -0.04 2.09 2.02 1xmzA1 GLU 44 HB3 0.03 -0.05 0.17 -0.04 1.99 2.09 1xmzA1 GLU 44 HG2 0.03 0.02 -0.37 -0.04 2.34 1.98 1xmzA1 GLU 44 HG3 0.00 0.09 0.08 -0.04 2.34 2.47 1xmzA1 VAL 45 H 0.05 0.75 0.37 -0.55 8.24 8.87 1xmzA1 VAL 45 HA 0.13 0.11 1.01 -0.75 4.13 4.64 1xmzA1 VAL 45 HB 0.06 -0.02 0.33 -0.04 2.12 2.45 1xmzA1 VAL 45 HG13 0.13 -0.03 -0.13 -0.04 0.97 0.89 1xmzA1 VAL 45 HG23 0.12 0.01 -0.06 -0.04 0.95 0.98 1xmzA1 ILE 46 H 0.08 0.50 0.44 -0.55 8.25 8.73 1xmzA1 ILE 46 HA 0.04 0.16 0.74 -0.75 4.18 4.37 1xmzA1 ILE 46 HB 0.04 -0.02 0.07 -0.04 1.89 1.93 1xmzA1 ILE 46 HG12 0.06 -0.03 -0.17 -0.04 1.49 1.30 1xmzA1 ILE 46 HG13 0.05 0.02 -0.14 -0.04 1.21 1.09 1xmzA1 ILE 46 HG23 0.04 0.01 -0.09 -0.04 0.93 0.84 1xmzA1 ILE 46 HD13 0.04 -0.01 -0.09 -0.04 0.88 0.78 1xmzA1 GLU 47 H 0.07 0.45 0.31 -0.55 8.60 8.88 1xmzA1 GLU 47 HA 0.08 0.15 0.68 -0.75 4.29 4.44 1xmzA1 GLU 47 HB2 0.00 0.00 0.05 -0.04 2.09 2.11 1xmzA1 GLU 47 HB3 0.13 0.00 0.06 -0.04 1.99 2.14 1xmzA1 GLU 47 HG2 0.07 0.18 0.04 -0.04 2.34 2.59 1xmzA1 GLU 47 HG3 0.06 -0.07 -0.34 -0.04 2.34 1.95 1xmzA1 GLY 48 H 0.10 0.17 0.14 -0.55 8.43 8.30 1xmzA1 GLY 48 HA2 0.14 0.03 0.37 -0.51 4.01 4.04 1xmzA1 GLY 48 HA3 0.20 0.24 0.68 -0.51 4.01 4.62 1xmzA1 GLY 49 H 0.10 -0.03 -0.43 -0.55 8.43 7.52 1xmzA1 GLY 49 HA2 0.03 0.08 0.47 -0.51 4.01 4.09 1xmzA1 GLY 49 HA3 0.05 0.05 0.20 -0.51 4.01 3.80 1xmzA1 PRO 50 HA -0.02 0.18 0.33 -0.51 4.44 4.41 1xmzA1 PRO 50 HB2 -0.05 0.13 -0.03 -0.04 2.28 2.29 1xmzA1 PRO 50 HB3 -0.03 -0.03 0.02 -0.04 2.02 1.94 1xmzA1 PRO 50 HG2 -0.02 0.04 0.05 -0.04 2.03 2.06 1xmzA1 PRO 50 HG3 -0.02 -0.02 0.05 -0.04 2.03 2.01 1xmzA1 PRO 50 HD2 0.02 0.09 0.29 -0.04 3.68 4.04 1xmzA1 PRO 50 HD3 0.01 0.03 0.14 -0.04 3.65 3.79 1xmzA1 LEU 51 H -0.12 0.47 0.32 -0.55 8.37 8.49 1xmzA1 LEU 51 HA -0.37 0.22 0.43 -0.75 4.35 3.87 1xmzA1 LEU 51 HB2 -0.44 -0.02 0.13 -0.04 1.64 1.27 1xmzA1 LEU 51 HB3 -1.40 -0.10 0.02 -0.04 1.64 0.12 1xmzA1 LEU 51 HG -0.15 0.16 0.09 -0.04 1.64 1.69 1xmzA1 LEU 51 HD13 -0.27 -0.05 -0.14 -0.04 0.93 0.44 1xmzA1 LEU 51 HD23 -0.36 0.03 -0.11 -0.04 0.89 0.41 1xmzA1 PRO 52 HA -0.17 0.17 0.64 -0.51 4.44 4.58 1xmzA1 PRO 52 HB2 -0.09 -0.01 0.13 -0.04 2.28 2.27 1xmzA1 PRO 52 HB3 -0.17 0.04 0.11 -0.04 2.02 1.96 1xmzA1 PRO 52 HG2 -0.14 -0.03 -0.05 -0.04 2.03 1.77 1xmzA1 PRO 52 HG3 -0.74 0.01 0.06 -0.04 2.03 1.31 1xmzA1 PRO 52 HD2 -0.74 -0.01 0.17 -0.04 3.68 3.05 1xmzA1 PRO 52 HD3 -0.92 0.31 0.22 -0.04 3.65 3.22 1xmzA1 PHE 53 H -0.75 0.11 -0.37 -0.55 8.34 6.77 1xmzA1 PHE 53 HA -0.16 0.29 0.74 -0.75 4.62 4.74 1xmzA1 PHE 53 HB2 -0.31 -0.11 -0.13 -0.04 3.15 2.55 1xmzA1 PHE 53 HB3 -0.20 0.05 -0.24 -0.04 3.06 2.62 1xmzA1 PHE 53 HD2 -0.23 0.11 -0.36 -0.04 7.28 6.76 1xmzA1 PHE 53 HE2 -0.28 0.03 -0.20 -0.04 7.38 6.89 1xmzA1 PHE 53 HZ -1.59 0.01 -0.21 -0.04 7.32 5.48 1xmzA1 ALA 54 H -0.00 0.36 0.17 -0.55 8.40 8.38 1xmzA1 ALA 54 HA 0.04 0.12 0.42 -0.75 4.34 4.16 1xmzA1 ALA 54 HB3 -0.01 -0.02 0.08 -0.04 1.41 1.41 1xmzA1 PHE 55 H 0.06 0.25 0.13 -0.55 8.34 8.22 1xmzA1 PHE 55 HA -0.13 0.12 0.24 -0.75 4.62 4.10 1xmzA1 PHE 55 HB2 -0.65 0.11 0.02 -0.04 3.15 2.59 1xmzA1 PHE 55 HB3 -0.85 -0.02 -0.02 -0.04 3.06 2.13 1xmzA1 PHE 55 HD2 -0.35 0.02 -0.24 -0.04 7.28 6.67 1xmzA1 PHE 55 HE2 -0.01 0.03 -0.24 -0.04 7.38 7.12 1xmzA1 PHE 55 HZ 0.05 0.04 -0.24 -0.04 7.32 7.14 1xmzA1 HIS 56 H 0.29 0.08 -0.48 -0.55 8.41 7.75 1xmzA1 HIS 56 HA 0.19 0.06 0.17 -0.75 4.63 4.29 1xmzA1 HIS 56 HB2 -0.16 -0.01 -0.20 -0.04 3.26 2.85 1xmzA1 HIS 56 HB3 -0.40 0.03 -0.19 -0.04 3.20 2.61 1xmzA1 HIS 56 HD2 -0.43 -0.07 -0.24 -0.04 6.97 6.18 1xmzA1 HIS 56 HE1 -0.03 0.05 -0.08 -0.04 7.75 7.65 1xmzA1 ILE 57 H 0.08 0.40 -0.44 -0.55 8.25 7.74 1xmzA1 ILE 57 HA 0.46 0.06 0.42 -0.75 4.18 4.37 1xmzA1 ILE 57 HB 0.05 -0.02 -0.04 -0.04 1.89 1.85 1xmzA1 ILE 57 HG12 -0.07 0.29 -0.16 -0.04 1.49 1.51 1xmzA1 ILE 57 HG13 -0.13 0.05 -0.50 -0.04 1.21 0.60 1xmzA1 ILE 57 HG23 -0.26 -0.02 -0.11 -0.04 0.93 0.50 1xmzA1 ILE 57 HD13 -0.84 -0.03 -0.18 -0.04 0.88 -0.20 1xmzA1 LEU 58 H -0.23 0.73 -0.36 -0.55 8.37 7.96 1xmzA1 LEU 58 HA -0.02 0.14 0.60 -0.75 4.35 4.31 1xmzA1 LEU 58 HB2 -1.01 0.12 -0.12 -0.04 1.64 0.60 1xmzA1 LEU 58 HB3 -0.17 -0.04 -0.11 -0.04 1.64 1.28 1xmzA1 LEU 58 HG -0.11 -0.01 -0.22 -0.04 1.64 1.26 1xmzA1 LEU 58 HD13 -0.10 -0.00 -0.20 -0.04 0.93 0.59 1xmzA1 LEU 58 HD23 0.06 0.01 -0.31 -0.04 0.89 0.61 1xmzA1 SER 59 H 0.01 0.42 -0.36 -0.55 8.46 7.98 1xmzA1 SER 59 HA -0.01 0.04 0.06 -0.75 4.49 3.82 1xmzA1 SER 59 HB2 0.08 0.09 0.00 -0.04 3.95 4.08 1xmzA1 SER 59 HB3 0.04 0.01 -0.15 -0.04 3.93 3.78 1xmzA1 THR 60 H -0.12 0.14 -0.40 -0.55 8.28 7.36 1xmzA1 THR 60 HA -0.22 0.16 0.33 -0.75 4.39 3.92 1xmzA1 THR 60 HB -0.36 0.03 -0.05 -0.04 4.32 3.89 1xmzA1 THR 60 HG23 -0.49 -0.01 -0.18 -0.04 1.22 0.51 1xmzA1 SER 61 H 0.04 0.45 -0.72 -0.55 8.46 7.68 1xmzA1 SER 61 HA 0.50 0.18 0.64 -0.75 4.49 5.07 1xmzA1 SER 61 HB2 0.16 0.08 -0.20 -0.04 3.95 3.95 1xmzA1 SER 61 HB3 0.26 -0.03 -0.13 -0.04 3.93 3.99 1xmzA1 CYS 62 H 0.11 0.28 -0.26 -0.55 8.50 8.08 1xmzA1 CYS 62 HA 0.21 0.17 -0.10 -0.75 4.58 4.10 1xmzA1 CYS 62 HB2 0.27 -0.04 -0.18 -0.04 2.97 2.98 1xmzA1 CYS 62 HB3 0.17 0.02 -0.25 -0.04 2.97 2.87 1xmzA1 SER 66 HA -0.25 -0.06 0.07 -0.75 4.49 3.50 1xmzA1 SER 66 HB2 -0.09 -0.00 -0.38 -0.04 3.95 3.44 1xmzA1 SER 66 HB3 -0.11 0.03 -0.15 -0.04 3.93 3.66 1xmzA1 LYS 67 H -0.08 0.14 -0.08 -0.55 8.42 7.84 1xmzA1 LYS 67 HA -0.39 0.17 -0.06 -0.75 4.32 3.28 1xmzA1 LYS 67 HB2 -1.00 -0.02 -0.10 -0.04 1.87 0.71 1xmzA1 LYS 67 HB3 -2.21 -0.04 -0.06 -0.04 1.79 -0.56 1xmzA1 LYS 67 HG2 -0.44 0.09 -0.12 -0.04 1.46 0.95 1xmzA1 LYS 67 HG3 -0.70 -0.03 -0.14 -0.04 1.46 0.54 1xmzA1 LYS 67 HD2 -0.48 0.05 -0.24 -0.04 1.69 0.98 1xmzA1 LYS 67 HD3 -0.44 0.05 -0.21 -0.04 1.68 1.04 1xmzA1 LYS 67 HE2 -0.82 -0.03 -0.16 -0.04 2.99 1.94 1xmzA1 LYS 67 HE3 -0.77 -0.04 -0.15 -0.04 2.99 2.00 1xmzA1 THR 68 H 0.08 0.08 -0.57 -0.55 8.28 7.32 1xmzA1 THR 68 HA 0.02 0.00 0.43 -0.75 4.39 4.09 1xmzA1 THR 68 HB -0.36 0.04 -0.18 -0.04 4.32 3.78 1xmzA1 THR 68 HG23 -0.25 -0.00 -0.08 -0.04 1.22 0.85 1xmzA1 PHE 69 H 0.07 0.40 -0.40 -0.55 8.34 7.86 1xmzA1 PHE 69 HA -0.09 0.16 0.77 -0.75 4.62 4.70 1xmzA1 PHE 69 HB2 -0.12 0.14 -0.04 -0.04 3.15 3.08 1xmzA1 PHE 69 HB3 -0.07 -0.02 -0.29 -0.04 3.06 2.64 1xmzA1 PHE 69 HD2 -0.08 0.08 -0.40 -0.04 7.28 6.85 1xmzA1 PHE 69 HE2 -0.12 0.01 -0.25 -0.04 7.38 6.98 1xmzA1 PHE 69 HZ 0.18 0.09 -0.20 -0.04 7.32 7.34 1xmzA1 ILE 70 H -0.09 0.54 0.04 -0.55 8.25 8.19 1xmzA1 ILE 70 HA -0.13 0.18 0.64 -0.75 4.18 4.11 1xmzA1 ILE 70 HB -0.18 -0.04 -0.12 -0.04 1.89 1.51 1xmzA1 ILE 70 HG12 -0.21 0.06 -0.26 -0.04 1.49 1.04 1xmzA1 ILE 70 HG13 -0.18 -0.00 -0.76 -0.04 1.21 0.22 1xmzA1 ILE 70 HG23 -0.67 -0.04 -0.42 -0.04 0.93 -0.23 1xmzA1 ILE 70 HD13 -0.19 -0.05 -0.16 -0.04 0.88 0.44 1xmzA1 LYS 71 H -0.11 0.63 0.17 -0.55 8.42 8.56 1xmzA1 LYS 71 HA 0.03 0.28 0.81 -0.75 4.32 4.68 1xmzA1 LYS 71 HB2 0.03 0.00 -0.26 -0.04 1.87 1.60 1xmzA1 LYS 71 HB3 -0.02 0.00 0.22 -0.04 1.79 1.95 1xmzA1 LYS 71 HG2 0.03 0.00 -0.25 -0.04 1.46 1.20 1xmzA1 LYS 71 HG3 0.07 0.14 0.12 -0.04 1.46 1.74 1xmzA1 LYS 71 HD2 0.04 0.00 0.05 -0.04 1.69 1.74 1xmzA1 LYS 71 HD3 0.02 0.00 -0.01 -0.04 1.68 1.65 1xmzA1 LYS 71 HE2 0.04 -0.08 -0.01 -0.04 2.99 2.90 1xmzA1 LYS 71 HE3 0.05 0.02 -0.02 -0.04 2.99 3.00 1xmzA1 TYR 72 H 0.16 0.24 0.16 -0.55 8.29 8.30 1xmzA1 TYR 72 HA -0.05 0.15 1.02 -0.75 4.56 4.93 1xmzA1 TYR 72 HB2 -0.03 -0.03 0.12 -0.04 3.06 3.07 1xmzA1 TYR 72 HB3 -0.10 0.08 -0.01 -0.04 2.98 2.92 1xmzA1 TYR 72 HD2 -0.15 0.04 -0.05 -0.04 7.15 6.96 1xmzA1 TYR 72 HE2 -0.11 -0.02 -0.07 -0.04 6.85 6.61 1xmzA1 VAL 73 H 0.03 0.67 0.39 -0.55 8.24 8.78 1xmzA1 VAL 73 HA 0.05 0.15 0.87 -0.75 4.13 4.44 1xmzA1 VAL 73 HB 0.04 -0.13 0.20 -0.04 2.12 2.20 1xmzA1 VAL 73 HG13 0.03 0.04 -0.11 -0.04 0.97 0.88 1xmzA1 VAL 73 HG23 0.02 0.06 0.06 -0.04 0.95 1.05 1xmzA1 SER 74 H 0.05 0.17 0.17 -0.55 8.46 8.30 1xmzA1 SER 74 HA 0.08 0.05 0.34 -0.75 4.49 4.20 1xmzA1 SER 74 HB2 -0.06 0.13 -0.08 -0.04 3.95 3.91 1xmzA1 SER 74 HB3 0.28 0.03 0.20 -0.04 3.93 4.39 1xmzA1 GLY 75 H 0.03 0.07 -0.38 -0.55 8.43 7.61 1xmzA1 GLY 75 HA2 0.01 0.02 0.15 -0.51 4.01 3.69 1xmzA1 GLY 75 HA3 0.03 0.04 0.33 -0.51 4.01 3.90 1xmzA1 ILE 76 H -0.09 0.34 -0.35 -0.55 8.25 7.60 1xmzA1 ILE 76 HA -0.13 0.05 0.39 -0.75 4.18 3.73 1xmzA1 ILE 76 HB -0.16 -0.02 0.05 -0.04 1.89 1.71 1xmzA1 ILE 76 HG12 -0.65 -0.02 -0.06 -0.04 1.49 0.73 1xmzA1 ILE 76 HG13 -0.47 0.04 -0.06 -0.04 1.21 0.68 1xmzA1 ILE 76 HG23 -0.65 0.03 -0.14 -0.04 0.93 0.14 1xmzA1 ILE 76 HD13 -0.64 -0.01 -0.21 -0.04 0.88 -0.02 1xmzA1 PRO 77 HA -0.18 0.02 0.39 -0.51 4.44 4.15 1xmzA1 PRO 77 HB2 -0.16 0.03 -0.22 -0.04 2.28 1.89 1xmzA1 PRO 77 HB3 -0.10 0.02 -0.03 -0.04 2.02 1.87 1xmzA1 PRO 77 HG2 -0.06 0.10 -0.41 -0.04 2.03 1.62 1xmzA1 PRO 77 HG3 -0.06 0.03 -0.04 -0.04 2.03 1.92 1xmzA1 PRO 77 HD2 -0.13 -0.06 0.21 -0.04 3.68 3.65 1xmzA1 PRO 77 HD3 -0.06 0.26 0.25 -0.04 3.65 4.06 1xmzA1 ASP 78 H -0.22 0.16 0.07 -0.55 8.40 7.87 1xmzA1 ASP 78 HA -0.70 0.16 0.73 -0.75 4.63 4.06 1xmzA1 ASP 78 HB2 -0.26 0.14 0.04 -0.04 2.71 2.58 1xmzA1 ASP 78 HB3 -0.10 -0.02 0.20 -0.04 2.70 2.73 1xmzA1 TYR 79 H -0.29 0.29 0.06 -0.55 8.29 7.80 1xmzA1 TYR 79 HA -0.32 0.12 0.26 -0.75 4.56 3.87 1xmzA1 TYR 79 HB2 -0.47 0.08 0.04 -0.04 3.06 2.67 1xmzA1 TYR 79 HB3 -1.21 -0.04 -0.02 -0.04 2.98 1.68 1xmzA1 TYR 79 HD2 -0.73 0.02 -0.18 -0.04 7.15 6.22 1xmzA1 TYR 79 HE2 -0.13 0.01 -0.22 -0.04 6.85 6.47 1xmzA1 PHE 80 H -0.34 0.09 -0.29 -0.55 8.34 7.25 1xmzA1 PHE 80 HA -0.61 0.10 0.34 -0.75 4.62 3.70 1xmzA1 PHE 80 HB2 -0.13 0.08 -0.07 -0.04 3.15 2.98 1xmzA1 PHE 80 HB3 -0.36 -0.03 -0.30 -0.04 3.06 2.34 1xmzA1 PHE 80 HD2 -0.97 0.03 -0.14 -0.04 7.28 6.16 1xmzA1 PHE 80 HE2 -0.30 0.02 -0.13 -0.04 7.38 6.93 1xmzA1 PHE 80 HZ -1.37 0.01 -0.14 -0.04 7.32 5.77 1xmzA1 LYS 81 H 0.08 0.09 -0.12 -0.55 8.42 7.91 1xmzA1 LYS 81 HA 0.35 0.07 0.38 -0.75 4.32 4.37 1xmzA1 LYS 81 HB2 0.03 -0.00 0.10 -0.04 1.87 1.96 1xmzA1 LYS 81 HB3 0.09 0.01 0.04 -0.04 1.79 1.89 1xmzA1 LYS 81 HG2 -0.07 -0.00 0.04 -0.04 1.46 1.38 1xmzA1 LYS 81 HG3 -0.01 -0.01 0.07 -0.04 1.46 1.46 1xmzA1 LYS 81 HD2 -0.18 -0.03 0.02 -0.04 1.69 1.47 1xmzA1 LYS 81 HD3 -0.66 -0.06 -0.01 -0.04 1.68 0.91 1xmzA1 LYS 81 HE2 -1.18 -0.11 -0.19 -0.04 2.99 1.47 1xmzA1 LYS 81 HE3 -0.73 -0.01 -0.03 -0.04 2.99 2.19 1xmzA1 GLN 82 H -0.09 0.41 -0.38 -0.55 8.47 7.86 1xmzA1 GLN 82 HA 0.00 0.06 0.35 -0.75 4.36 4.02 1xmzA1 GLN 82 HB2 -0.20 0.10 -0.02 -0.04 2.15 1.99 1xmzA1 GLN 82 HB3 -0.11 -0.00 0.01 -0.04 2.02 1.88 1xmzA1 GLN 82 HG2 -0.04 -0.02 0.05 -0.04 2.40 2.35 1xmzA1 GLN 82 HG3 -0.08 0.07 0.06 -0.04 2.39 2.40 1xmzA1 GLN 82 HE21 -0.08 0.56 -0.04 -0.04 6.97 7.36 1xmzA1 GLN 82 HE22 -0.14 -0.04 -0.46 -0.04 7.69 7.01 1xmzA1 SER 83 H -0.22 0.34 -0.60 -0.55 8.46 7.43 1xmzA1 SER 83 HA -0.23 0.01 0.48 -0.75 4.49 3.99 1xmzA1 SER 83 HB2 -0.37 0.23 0.04 -0.04 3.95 3.81 1xmzA1 SER 83 HB3 -0.26 0.12 0.04 -0.04 3.93 3.78 1xmzA1 PHE 84 H -0.01 0.35 -0.32 -0.55 8.34 7.82 1xmzA1 PHE 84 HA -0.08 -0.08 0.50 -0.75 4.62 4.21 1xmzA1 PHE 84 HB2 -0.02 0.14 0.06 -0.04 3.15 3.29 1xmzA1 PHE 84 HB3 -0.20 0.01 -0.00 -0.04 3.06 2.82 1xmzA1 PHE 84 HD2 -0.05 0.10 -0.05 -0.04 7.28 7.23 1xmzA1 PHE 84 HE2 0.05 -0.04 -0.31 -0.04 7.38 7.04 1xmzA1 PHE 84 HZ 0.12 -0.06 -0.20 -0.04 7.32 7.13 1xmzA1 PRO 85 HA -0.04 0.04 0.31 -0.51 4.44 4.25 1xmzA1 PRO 85 HB2 -0.27 0.04 0.10 -0.04 2.28 2.11 1xmzA1 PRO 85 HB3 -1.16 0.04 0.10 -0.04 2.02 0.96 1xmzA1 PRO 85 HG2 0.00 0.02 0.01 -0.04 2.03 2.03 1xmzA1 PRO 85 HG3 0.16 0.01 0.09 -0.04 2.03 2.24 1xmzA1 PRO 85 HD2 0.04 0.08 0.20 -0.04 3.68 3.95 1xmzA1 PRO 85 HD3 0.14 0.11 0.31 -0.04 3.65 4.16 1xmzA1 GLU 86 H -0.05 0.26 -0.01 -0.55 8.60 8.25 1xmzA1 GLU 86 HA -0.03 0.01 0.49 -0.75 4.29 4.00 1xmzA1 GLU 86 HB2 -0.08 0.15 0.09 -0.04 2.09 2.21 1xmzA1 GLU 86 HB3 -0.05 -0.02 -0.05 -0.04 1.99 1.83 1xmzA1 GLU 86 HG2 -0.02 0.06 -0.01 -0.04 2.34 2.32 1xmzA1 GLU 86 HG3 -0.02 -0.06 0.02 -0.04 2.34 2.25 1xmzA1 GLY 87 H -0.29 0.49 -0.10 -0.55 8.43 7.99 1xmzA1 GLY 87 HA2 -0.66 -0.08 0.12 -0.51 4.01 2.89 1xmzA1 GLY 87 HA3 -0.17 0.33 0.89 -0.51 4.01 4.56 1xmzA1 PHE 88 H -0.39 0.57 0.39 -0.55 8.34 8.36 1xmzA1 PHE 88 HA -0.06 0.13 0.81 -0.75 4.62 4.74 1xmzA1 PHE 88 HB2 0.09 0.05 -0.10 -0.04 3.15 3.15 1xmzA1 PHE 88 HB3 -0.16 0.02 -0.19 -0.04 3.06 2.69 1xmzA1 PHE 88 HD2 -0.02 0.08 -0.35 -0.04 7.28 6.95 1xmzA1 PHE 88 HE2 0.24 0.01 -0.23 -0.04 7.38 7.36 1xmzA1 PHE 88 HZ 0.03 -0.17 -0.22 -0.04 7.32 6.91 1xmzA1 THR 89 H 0.24 0.67 0.37 -0.55 8.28 9.02 1xmzA1 THR 89 HA -0.12 0.19 1.06 -0.75 4.39 4.77 1xmzA1 THR 89 HB -0.24 0.16 0.30 -0.04 4.32 4.50 1xmzA1 THR 89 HG23 0.00 -0.02 -0.03 -0.04 1.22 1.13 1xmzA1 TRP 90 H -0.44 0.58 0.42 -0.55 7.97 7.98 1xmzA1 TRP 90 HA 0.03 0.25 0.84 -0.75 4.62 4.99 1xmzA1 TRP 90 HB2 -0.15 0.02 0.10 -0.04 3.23 3.16 1xmzA1 TRP 90 HB3 0.37 -0.02 -0.02 -0.04 3.23 3.53 1xmzA1 TRP 90 HD1 0.28 -0.05 -0.25 -0.04 7.22 7.16 1xmzA1 TRP 90 HE1 -0.16 0.03 -0.22 -0.04 10.20 9.80 1xmzA1 TRP 90 HE3 -0.10 0.01 -0.51 -0.04 7.59 6.95 1xmzA1 TRP 90 HZ2 -0.09 0.07 -0.16 -0.04 7.44 7.21 1xmzA1 TRP 90 HZ3 -0.04 -0.04 -0.22 -0.04 7.13 6.78 1xmzA1 TRP 90 HH2 -0.04 -0.06 -0.20 -0.04 7.19 6.86 1xmzA1 GLU 91 H 0.21 0.58 0.43 -0.55 8.60 9.27 1xmzA1 GLU 91 HA 0.12 0.29 0.97 -0.75 4.29 4.92 1xmzA1 GLU 91 HB2 0.10 0.01 0.15 -0.04 2.09 2.31 1xmzA1 GLU 91 HB3 0.17 0.01 -0.00 -0.04 1.99 2.12 1xmzA1 GLU 91 HG2 0.07 0.16 0.22 -0.04 2.34 2.74 1xmzA1 GLU 91 HG3 0.05 -0.05 0.02 -0.04 2.34 2.31 1xmzA1 ARG 92 H 0.20 0.58 0.44 -0.55 8.46 9.13 1xmzA1 ARG 92 HA 0.08 0.38 1.12 -0.75 4.34 5.16 1xmzA1 ARG 92 HB2 0.17 -0.00 -0.40 -0.04 1.90 1.62 1xmzA1 ARG 92 HB3 0.31 -0.04 -0.05 -0.04 1.80 1.99 1xmzA1 ARG 92 HG2 0.06 -0.05 -0.35 -0.04 1.67 1.28 1xmzA1 ARG 92 HG3 -0.03 0.03 -0.25 -0.04 1.67 1.39 1xmzA1 ARG 92 HD2 -0.10 0.02 -0.24 -0.04 3.22 2.86 1xmzA1 ARG 92 HD3 -0.14 -0.08 -0.22 -0.04 3.22 2.75 1xmzA1 THR 93 H 0.09 0.55 0.41 -0.55 8.28 8.78 1xmzA1 THR 93 HA 0.13 0.22 0.86 -0.75 4.39 4.85 1xmzA1 THR 93 HB 0.03 -0.01 0.17 -0.04 4.32 4.47 1xmzA1 THR 93 HG23 0.17 -0.02 -0.18 -0.04 1.22 1.15 1xmzA1 THR 94 H 0.18 0.72 0.28 -0.55 8.28 8.92 1xmzA1 THR 94 HA 0.07 0.32 1.00 -0.75 4.39 5.02 1xmzA1 THR 94 HB 0.21 -0.02 0.15 -0.04 4.32 4.62 1xmzA1 THR 94 HG23 -0.23 -0.02 -0.31 -0.04 1.22 0.62 1xmzA1 THR 95 H 0.06 0.71 0.35 -0.55 8.28 8.85 1xmzA1 THR 95 HA -0.23 0.21 0.96 -0.75 4.39 4.58 1xmzA1 THR 95 HB -0.23 0.00 0.07 -0.04 4.32 4.12 1xmzA1 THR 95 HG23 0.19 0.03 -0.08 -0.04 1.22 1.32 1xmzA1 TYR 96 H -0.06 0.79 0.30 -0.55 8.29 8.77 1xmzA1 TYR 96 HA 0.03 0.17 0.89 -0.75 4.56 4.89 1xmzA1 TYR 96 HB2 -0.16 0.02 0.14 -0.04 3.06 3.02 1xmzA1 TYR 96 HB3 0.02 -0.13 0.06 -0.04 2.98 2.88 1xmzA1 TYR 96 HD2 0.08 0.09 -0.21 -0.04 7.15 7.06 1xmzA1 TYR 96 HE2 0.32 0.03 -0.19 -0.04 6.85 6.97 1xmzA1 GLU 97 H 0.09 0.61 0.36 -0.55 8.60 9.12 1xmzA1 GLU 97 HA 0.00 0.11 0.28 -0.75 4.29 3.93 1xmzA1 GLU 97 HB2 0.03 0.02 0.15 -0.04 2.09 2.25 1xmzA1 GLU 97 HB3 0.03 0.03 0.14 -0.04 1.99 2.15 1xmzA1 GLU 97 HG2 0.09 0.07 0.27 -0.04 2.34 2.73 1xmzA1 GLU 97 HG3 0.06 0.02 -0.05 -0.04 2.34 2.32 1xmzA1 ASP 98 H 0.07 -0.01 -0.24 -0.55 8.40 7.68 1xmzA1 ASP 98 HA 0.01 0.26 0.85 -0.75 4.63 4.99 1xmzA1 ASP 98 HB2 0.02 0.03 0.22 -0.04 2.71 2.94 1xmzA1 ASP 98 HB3 0.04 0.02 0.08 -0.04 2.70 2.80 1xmzA1 GLY 99 H -0.09 0.44 -0.19 -0.55 8.43 8.04 1xmzA1 GLY 99 HA2 -0.15 0.03 0.28 -0.51 4.01 3.66 1xmzA1 GLY 99 HA3 -0.07 0.17 0.68 -0.51 4.01 4.27 1xmzA1 GLY 100 H -0.21 -0.11 -0.12 -0.55 8.43 7.44 1xmzA1 GLY 100 HA2 -0.74 0.22 0.29 -0.51 4.01 3.28 1xmzA1 GLY 100 HA3 -1.23 -0.12 0.21 -0.51 4.01 2.36 1xmzA1 PHE 101 H -0.49 0.54 0.41 -0.55 8.34 8.25 1xmzA1 PHE 101 HA 0.04 0.33 1.10 -0.75 4.62 5.34 1xmzA1 PHE 101 HB2 -0.08 -0.09 0.12 -0.04 3.15 3.06 1xmzA1 PHE 101 HB3 -0.00 0.00 0.00 -0.04 3.06 3.02 1xmzA1 PHE 101 HD2 -0.06 0.01 -0.09 -0.04 7.28 7.10 1xmzA1 PHE 101 HE2 -0.05 -0.01 -0.03 -0.04 7.38 7.25 1xmzA1 PHE 101 HZ -0.03 -0.02 -0.04 -0.04 7.32 7.19 1xmzA1 LEU 102 H 0.31 0.62 0.32 -0.55 8.37 9.07 1xmzA1 LEU 102 HA 0.26 0.14 1.00 -0.75 4.35 4.99 1xmzA1 LEU 102 HB2 0.53 -0.09 -0.11 -0.04 1.64 1.92 1xmzA1 LEU 102 HB3 0.35 -0.04 0.11 -0.04 1.64 2.03 1xmzA1 LEU 102 HG 0.20 0.13 -0.09 -0.04 1.64 1.84 1xmzA1 LEU 102 HD13 0.18 0.01 -0.35 -0.04 0.93 0.73 1xmzA1 LEU 102 HD23 0.13 -0.01 -0.13 -0.04 0.89 0.83 1xmzA1 THR 103 H 0.15 0.76 0.37 -0.55 8.28 9.02 1xmzA1 THR 103 HA 0.14 0.31 1.16 -0.75 4.39 5.25 1xmzA1 THR 103 HB 0.07 0.02 0.24 -0.04 4.32 4.61 1xmzA1 THR 103 HG23 0.05 0.01 -0.03 -0.04 1.22 1.22 1xmzA1 ALA 104 H 0.16 0.63 0.45 -0.55 8.40 9.10 1xmzA1 ALA 104 HA 0.06 0.34 1.10 -0.75 4.34 5.09 1xmzA1 ALA 104 HB3 0.22 -0.01 -0.08 -0.04 1.41 1.50 1xmzA1 HIS 105 H -0.04 0.56 0.44 -0.55 8.41 8.83 1xmzA1 HIS 105 HA -0.28 0.22 1.00 -0.75 4.63 4.82 1xmzA1 HIS 105 HB2 -0.10 -0.02 0.14 -0.04 3.26 3.23 1xmzA1 HIS 105 HB3 -0.13 -0.06 0.18 -0.04 3.20 3.15 1xmzA1 HIS 105 HD2 -0.14 -0.05 -0.18 -0.04 6.97 6.57 1xmzA1 HIS 105 HE1 -0.07 -0.02 -0.02 -0.04 7.75 7.59 1xmzA1 GLN 106 H -1.25 0.66 0.43 -0.55 8.47 7.77 1xmzA1 GLN 106 HA -0.60 0.39 1.22 -0.75 4.36 4.61 1xmzA1 GLN 106 HB2 -1.79 -0.02 -0.23 -0.04 2.15 0.07 1xmzA1 GLN 106 HB3 -2.47 -0.11 0.02 -0.04 2.02 -0.58 1xmzA1 GLN 106 HG2 -0.37 0.09 -0.07 -0.04 2.40 2.01 1xmzA1 GLN 106 HG3 -0.29 0.06 -0.19 -0.04 2.39 1.92 1xmzA1 GLN 106 HE21 -0.61 -0.07 -0.22 -0.04 6.97 6.03 1xmzA1 GLN 106 HE22 -0.45 0.03 -0.23 -0.04 7.69 7.00 1xmzA1 ASP 107 H -0.30 0.66 0.46 -0.55 8.40 8.67 1xmzA1 ASP 107 HA -0.26 0.17 1.04 -0.75 4.63 4.83 1xmzA1 ASP 107 HB2 -0.08 -0.03 0.07 -0.04 2.71 2.63 1xmzA1 ASP 107 HB3 -0.08 -0.06 0.21 -0.04 2.70 2.73 1xmzA1 THR 108 H -0.30 0.74 0.41 -0.55 8.28 8.58 1xmzA1 THR 108 HA 0.03 0.28 1.04 -0.75 4.39 4.98 1xmzA1 THR 108 HB -1.28 -0.02 0.18 -0.04 4.32 3.16 1xmzA1 THR 108 HG23 -0.01 -0.02 -0.17 -0.04 1.22 0.97 1xmzA1 SER 109 H 0.07 0.63 0.38 -0.55 8.46 8.99 1xmzA1 SER 109 HA 0.05 0.24 0.80 -0.75 4.49 4.83 1xmzA1 SER 109 HB2 0.02 0.01 0.09 -0.04 3.95 4.03 1xmzA1 SER 109 HB3 -0.01 0.04 -0.05 -0.04 3.93 3.88 1xmzA1 LEU 110 H 0.05 0.36 0.12 -0.55 8.37 8.36 1xmzA1 LEU 110 HA -0.03 0.19 0.78 -0.75 4.35 4.53 1xmzA1 LEU 110 HB2 -0.15 -0.04 -0.17 -0.04 1.64 1.24 1xmzA1 LEU 110 HB3 -0.07 0.04 0.12 -0.04 1.64 1.69 1xmzA1 LEU 110 HG -0.40 -0.04 -0.11 -0.04 1.64 1.05 1xmzA1 LEU 110 HD13 -0.18 -0.01 -0.15 -0.04 0.93 0.56 1xmzA1 LEU 110 HD23 -0.13 0.01 -0.32 -0.04 0.89 0.40 1xmzA1 ASP 111 H -0.00 0.77 0.11 -0.55 8.40 8.73 1xmzA1 ASP 111 HA 0.02 0.13 0.86 -0.75 4.63 4.88 1xmzA1 ASP 111 HB2 0.01 0.00 -0.02 -0.04 2.71 2.66 1xmzA1 ASP 111 HB3 0.01 0.03 0.17 -0.04 2.70 2.87 1xmzA1 GLY 112 H 0.06 0.22 0.04 -0.55 8.43 8.21 1xmzA1 GLY 112 HA2 0.12 0.06 0.34 -0.51 4.01 4.01 1xmzA1 GLY 112 HA3 0.06 0.01 0.63 -0.51 4.01 4.20 1xmzA1 ASP 113 H 0.04 0.15 0.21 -0.55 8.40 8.26 1xmzA1 ASP 113 HA 0.06 0.25 0.71 -0.75 4.63 4.89 1xmzA1 ASP 113 HB2 0.04 0.02 0.23 -0.04 2.71 2.95 1xmzA1 ASP 113 HB3 0.05 0.00 0.09 -0.04 2.70 2.80 1xmzA1 CYS 114 H 0.02 0.29 -0.45 -0.55 8.50 7.80 1xmzA1 CYS 114 HA 0.02 0.29 0.97 -0.75 4.58 5.11 1xmzA1 CYS 114 HB2 0.01 -0.07 -0.06 -0.04 2.97 2.81 1xmzA1 CYS 114 HB3 0.01 0.12 0.16 -0.04 2.97 3.21 1xmzA1 LEU 115 H 0.04 0.70 0.35 -0.55 8.37 8.91 1xmzA1 LEU 115 HA -0.02 0.21 0.88 -0.75 4.35 4.66 1xmzA1 LEU 115 HB2 0.06 -0.00 0.15 -0.04 1.64 1.80 1xmzA1 LEU 115 HB3 0.04 -0.02 0.00 -0.04 1.64 1.62 1xmzA1 LEU 115 HG -0.10 0.01 -0.06 -0.04 1.64 1.45 1xmzA1 LEU 115 HD13 -0.05 -0.01 -0.13 -0.04 0.93 0.71 1xmzA1 LEU 115 HD23 -0.25 0.00 -0.12 -0.04 0.89 0.49 1xmzA1 VAL 116 H 0.02 0.69 0.35 -0.55 8.24 8.75 1xmzA1 VAL 116 HA -0.07 0.21 1.07 -0.75 4.13 4.58 1xmzA1 VAL 116 HB 0.02 -0.08 0.06 -0.04 2.12 2.08 1xmzA1 VAL 116 HG13 0.02 -0.00 -0.17 -0.04 0.97 0.77 1xmzA1 VAL 116 HG23 -0.00 0.03 -0.19 -0.04 0.95 0.75 1xmzA1 TYR 117 H 0.01 0.75 0.47 -0.55 8.29 8.97 1xmzA1 TYR 117 HA -0.04 0.36 1.10 -0.75 4.56 5.23 1xmzA1 TYR 117 HB2 0.10 -0.04 0.19 -0.04 3.06 3.26 1xmzA1 TYR 117 HB3 0.04 0.02 -0.04 -0.04 2.98 2.97 1xmzA1 TYR 117 HD2 0.08 0.11 -0.26 -0.04 7.15 7.04 1xmzA1 TYR 117 HE2 -0.19 -0.02 -0.17 -0.04 6.85 6.43 1xmzA1 LYS 118 H 0.01 0.56 0.40 -0.55 8.42 8.83 1xmzA1 LYS 118 HA 0.03 0.19 1.01 -0.75 4.32 4.80 1xmzA1 LYS 118 HB2 -0.02 -0.06 0.21 -0.04 1.87 1.95 1xmzA1 LYS 118 HB3 0.00 -0.00 0.08 -0.04 1.79 1.83 1xmzA1 LYS 118 HG2 0.04 -0.00 -0.70 -0.04 1.46 0.76 1xmzA1 LYS 118 HG3 0.01 -0.01 -0.10 -0.04 1.46 1.32 1xmzA1 LYS 118 HD2 0.01 -0.03 -0.01 -0.04 1.69 1.62 1xmzA1 LYS 118 HD3 0.03 0.03 0.04 -0.04 1.68 1.73 1xmzA1 LYS 118 HE2 0.02 0.00 -0.14 -0.04 2.99 2.82 1xmzA1 LYS 118 HE3 0.01 -0.03 -0.06 -0.04 2.99 2.88 1xmzA1 VAL 119 H 0.01 0.70 0.44 -0.55 8.24 8.84 1xmzA1 VAL 119 HA -0.18 0.30 1.21 -0.75 4.13 4.72 1xmzA1 VAL 119 HB 0.04 -0.12 0.09 -0.04 2.12 2.10 1xmzA1 VAL 119 HG13 -0.04 0.01 -0.15 -0.04 0.97 0.75 1xmzA1 VAL 119 HG23 0.03 0.06 -0.19 -0.04 0.95 0.81 1xmzA1 LYS 120 H -0.08 0.70 0.49 -0.55 8.42 8.97 1xmzA1 LYS 120 HA -0.02 0.31 1.11 -0.75 4.32 4.95 1xmzA1 LYS 120 HB2 0.02 0.00 0.21 -0.04 1.87 2.06 1xmzA1 LYS 120 HB3 -0.00 0.00 0.09 -0.04 1.79 1.84 1xmzA1 LYS 120 HG2 -0.00 -0.00 0.01 -0.04 1.46 1.42 1xmzA1 LYS 120 HG3 -0.00 0.00 -0.30 -0.04 1.46 1.12 1xmzA1 LYS 120 HD2 0.02 0.00 -0.07 -0.04 1.69 1.59 1xmzA1 LYS 120 HD3 0.11 0.04 -0.05 -0.04 1.68 1.74 1xmzA1 LYS 120 HE2 -0.02 0.00 -0.01 -0.04 2.99 2.91 1xmzA1 LYS 120 HE3 -0.04 -0.01 -0.03 -0.04 2.99 2.86 1xmzA1 ILE 121 H -0.02 0.55 0.48 -0.55 8.25 8.71 1xmzA1 ILE 121 HA 0.08 0.36 1.21 -0.75 4.18 5.08 1xmzA1 ILE 121 HB 0.13 0.00 -0.06 -0.04 1.89 1.92 1xmzA1 ILE 121 HG12 0.12 0.00 -0.22 -0.04 1.49 1.34 1xmzA1 ILE 121 HG13 0.09 -0.04 -0.45 -0.04 1.21 0.77 1xmzA1 ILE 121 HG23 0.21 -0.01 -0.30 -0.04 0.93 0.79 1xmzA1 ILE 121 HD13 0.23 -0.00 -0.25 -0.04 0.88 0.82 1xmzA1 LEU 122 H 0.09 0.76 0.35 -0.55 8.37 9.02 1xmzA1 LEU 122 HA 0.09 0.23 1.00 -0.75 4.35 4.91 1xmzA1 LEU 122 HB2 0.05 -0.03 0.17 -0.04 1.64 1.78 1xmzA1 LEU 122 HB3 0.05 -0.01 0.06 -0.04 1.64 1.70 1xmzA1 LEU 122 HG 0.03 -0.02 -0.30 -0.04 1.64 1.31 1xmzA1 LEU 122 HD13 0.01 -0.01 -0.04 -0.04 0.93 0.85 1xmzA1 LEU 122 HD23 0.04 0.01 0.12 -0.04 0.89 1.02 1xmzA1 GLY 123 H 0.12 0.73 0.50 -0.55 8.43 9.23 1xmzA1 GLY 123 HA2 0.21 0.33 1.23 -0.51 4.01 5.27 1xmzA1 GLY 123 HA3 0.23 -0.03 0.49 -0.51 4.01 4.19 1xmzA1 ASN 124 H 0.08 0.70 0.47 -0.55 8.53 9.24 1xmzA1 ASN 124 HA 0.12 -0.06 0.83 -0.75 4.76 4.90 1xmzA1 ASN 124 HB2 0.04 -0.00 0.11 -0.04 2.88 2.99 1xmzA1 ASN 124 HB3 0.06 0.10 -0.18 -0.04 2.79 2.72 1xmzA1 ASN 124 HD21 -0.06 0.03 -0.10 -0.04 7.03 6.86 1xmzA1 ASN 124 HD22 0.01 0.01 -0.23 -0.04 7.74 7.49 1xmzA1 ASN 125 H 0.06 0.15 0.19 -0.55 8.53 8.39 1xmzA1 ASN 125 HA 0.03 0.04 0.29 -0.75 4.76 4.36 1xmzA1 ASN 125 HB2 0.10 0.18 -0.21 -0.04 2.88 2.91 1xmzA1 ASN 125 HB3 0.03 0.09 0.16 -0.04 2.79 3.03 1xmzA1 ASN 125 HD21 0.01 0.00 -0.03 -0.04 7.03 6.97 1xmzA1 ASN 125 HD22 0.10 0.01 -0.13 -0.04 7.74 7.69 1xmzA1 PHE 126 H 0.12 -0.04 -0.43 -0.55 8.34 7.44 1xmzA1 PHE 126 HA -0.05 0.07 0.50 -0.75 4.62 4.38 1xmzA1 PHE 126 HB2 -0.05 0.00 -0.03 -0.04 3.15 3.02 1xmzA1 PHE 126 HB3 -0.08 -0.01 -0.10 -0.04 3.06 2.83 1xmzA1 PHE 126 HD2 -0.18 -0.06 -0.11 -0.04 7.28 6.89 1xmzA1 PHE 126 HE2 -0.63 -0.00 -0.06 -0.04 7.38 6.65 1xmzA1 PHE 126 HZ -0.15 0.05 -0.27 -0.04 7.32 6.91 1xmzA1 PRO 127 HA 0.04 0.08 0.37 -0.51 4.44 4.43 1xmzA1 PRO 127 HB2 0.03 -0.14 -0.01 -0.04 2.28 2.11 1xmzA1 PRO 127 HB3 0.02 0.13 0.13 -0.04 2.02 2.26 1xmzA1 PRO 127 HG2 0.04 -0.13 0.11 -0.04 2.03 2.01 1xmzA1 PRO 127 HG3 0.01 0.38 0.18 -0.04 2.03 2.57 1xmzA1 PRO 127 HD2 0.10 -0.10 0.17 -0.04 3.68 3.81 1xmzA1 PRO 127 HD3 -0.02 0.34 0.19 -0.04 3.65 4.12 1xmzA1 ALA 128 H 0.04 0.16 0.18 -0.55 8.40 8.23 1xmzA1 ALA 128 HA 0.04 0.13 0.26 -0.75 4.34 4.01 1xmzA1 ALA 128 HB3 0.03 0.02 0.11 -0.04 1.41 1.52 1xmzA1 ASP 129 H 0.02 -0.02 -0.30 -0.55 8.40 7.55 1xmzA1 ASP 129 HA 0.01 0.21 0.50 -0.75 4.63 4.59 1xmzA1 ASP 129 HB2 0.00 0.04 0.12 -0.04 2.71 2.83 1xmzA1 ASP 129 HB3 0.01 0.00 0.03 -0.04 2.70 2.70 1xmzA1 GLY 130 H 0.02 0.45 -0.42 -0.55 8.43 7.93 1xmzA1 GLY 130 HA2 0.00 0.19 0.56 -0.51 4.01 4.25 1xmzA1 GLY 130 HA3 0.02 -0.04 0.30 -0.51 4.01 3.78 1xmzA1 PRO 131 HA -0.06 0.16 0.24 -0.51 4.44 4.27 1xmzA1 PRO 131 HB2 -0.11 -0.06 -0.13 -0.04 2.28 1.94 1xmzA1 PRO 131 HB3 -0.12 0.27 -0.05 -0.04 2.02 2.07 1xmzA1 PRO 131 HG2 -0.04 0.01 0.04 -0.04 2.03 2.00 1xmzA1 PRO 131 HG3 -0.05 0.13 0.05 -0.04 2.03 2.13 1xmzA1 PRO 131 HD2 -0.00 0.02 0.18 -0.04 3.68 3.84 1xmzA1 PRO 131 HD3 -0.01 0.21 0.20 -0.04 3.65 4.01 1xmzA1 VAL 132 H -0.06 0.10 -0.30 -0.55 8.24 7.43 1xmzA1 VAL 132 HA -0.16 0.01 0.42 -0.75 4.13 3.65 1xmzA1 VAL 132 HB -0.16 -0.00 0.03 -0.04 2.12 1.95 1xmzA1 VAL 132 HG13 -0.68 0.02 -0.14 -0.04 0.97 0.13 1xmzA1 VAL 132 HG23 -0.29 0.00 -0.07 -0.04 0.95 0.55 1xmzA1 MET 133 H -0.03 0.12 -0.21 -0.55 8.47 7.80 1xmzA1 MET 133 HA -0.01 0.12 0.40 -0.75 4.52 4.28 1xmzA1 MET 133 HB2 0.02 0.16 -0.01 -0.04 2.15 2.28 1xmzA1 MET 133 HB3 0.02 0.07 0.05 -0.04 2.03 2.13 1xmzA1 MET 133 HG2 0.07 -0.16 -0.22 -0.04 2.63 2.27 1xmzA1 MET 133 HG3 0.07 0.06 -0.23 -0.04 2.56 2.42 1xmzA1 MET 133 HE3 0.07 0.06 -0.08 -0.04 2.10 2.11 1xmzA1 GLN 134 H -0.03 0.36 -0.34 -0.55 8.47 7.91 1xmzA1 GLN 134 HA -0.02 0.17 0.66 -0.75 4.36 4.42 1xmzA1 GLN 134 HB2 -0.04 -0.06 -0.10 -0.04 2.15 1.92 1xmzA1 GLN 134 HB3 -0.03 -0.05 0.02 -0.04 2.02 1.92 1xmzA1 GLN 134 HG2 -0.01 0.08 -0.19 -0.04 2.40 2.24 1xmzA1 GLN 134 HG3 -0.02 -0.04 -0.15 -0.04 2.39 2.15 1xmzA1 GLN 134 HE21 0.00 -0.10 -0.03 -0.04 6.97 6.80 1xmzA1 GLN 134 HE22 0.00 0.50 0.12 -0.04 7.69 8.27 1xmzA1 ASN 135 H -0.05 0.29 -0.62 -0.55 8.53 7.61 1xmzA1 ASN 135 HA -0.05 -0.12 0.26 -0.75 4.76 4.09 1xmzA1 ASN 135 HB2 -0.04 0.15 -0.32 -0.04 2.88 2.63 1xmzA1 ASN 135 HB3 -0.02 0.04 0.17 -0.04 2.79 2.93 1xmzA1 ASN 135 HD21 -0.08 0.06 -0.35 -0.04 7.03 6.62 1xmzA1 ASN 135 HD22 -0.09 0.12 -0.50 -0.04 7.74 7.23 1xmzA1 LYS 136 H -0.08 0.40 -0.25 -0.55 8.42 7.93 1xmzA1 LYS 136 HA -0.07 0.12 0.62 -0.75 4.32 4.24 1xmzA1 LYS 136 HB2 -0.06 -0.04 0.07 -0.04 1.87 1.79 1xmzA1 LYS 136 HB3 -0.07 -0.03 0.18 -0.04 1.79 1.84 1xmzA1 LYS 136 HG2 -0.04 -0.00 0.01 -0.04 1.46 1.39 1xmzA1 LYS 136 HG3 -0.04 0.28 -0.46 -0.04 1.46 1.20 1xmzA1 LYS 136 HD2 -0.03 -0.03 -0.02 -0.04 1.69 1.58 1xmzA1 LYS 136 HD3 -0.03 0.06 -0.06 -0.04 1.68 1.62 1xmzA1 LYS 136 HE2 -0.03 0.01 -0.04 -0.04 2.99 2.88 1xmzA1 LYS 136 HE3 -0.05 -0.04 0.02 -0.04 2.99 2.88 1xmzA1 ALA 137 H -0.23 0.13 -0.09 -0.55 8.40 7.67 1xmzA1 ALA 137 HA -0.29 0.10 0.46 -0.75 4.34 3.86 1xmzA1 ALA 137 HB3 -0.70 -0.01 -0.13 -0.04 1.41 0.53 1xmzA1 GLY 138 H -0.22 0.05 -0.14 -0.55 8.43 7.57 1xmzA1 GLY 138 HA2 -0.08 -0.03 0.28 -0.51 4.01 3.66 1xmzA1 GLY 138 HA3 -0.17 0.44 0.46 -0.51 4.01 4.23 1xmzA1 ARG 139 H -0.16 0.59 0.37 -0.55 8.46 8.71 1xmzA1 ARG 139 HA 0.11 0.02 0.65 -0.75 4.34 4.36 1xmzA1 ARG 139 HB2 0.12 0.03 0.12 -0.04 1.90 2.13 1xmzA1 ARG 139 HB3 0.08 0.05 -0.08 -0.04 1.80 1.80 1xmzA1 ARG 139 HG2 0.00 0.01 -0.01 -0.04 1.67 1.63 1xmzA1 ARG 139 HG3 0.08 0.04 -0.32 -0.04 1.67 1.43 1xmzA1 ARG 139 HD2 0.08 0.03 -0.03 -0.04 3.22 3.26 1xmzA1 ARG 139 HD3 0.05 -0.02 -0.07 -0.04 3.22 3.13 1xmzA1 TRP 140 H 0.24 0.10 0.16 -0.55 7.97 7.93 1xmzA1 TRP 140 HA 0.12 0.08 0.74 -0.75 4.62 4.80 1xmzA1 TRP 140 HB2 0.12 0.07 0.12 -0.04 3.23 3.49 1xmzA1 TRP 140 HB3 0.12 0.22 0.03 -0.04 3.23 3.56 1xmzA1 TRP 140 HD1 0.11 -0.01 -0.06 -0.04 7.22 7.21 1xmzA1 TRP 140 HE1 0.10 0.17 0.02 -0.04 10.20 10.44 1xmzA1 TRP 140 HE3 0.10 0.16 -0.29 -0.04 7.59 7.51 1xmzA1 TRP 140 HZ2 0.19 0.06 -0.33 -0.04 7.44 7.31 1xmzA1 TRP 140 HZ3 0.06 -0.04 -0.39 -0.04 7.13 6.72 1xmzA1 TRP 140 HH2 0.24 -0.04 -0.23 -0.04 7.19 7.12 1xmzA1 GLU 141 H 0.36 0.56 0.41 -0.55 8.60 9.38 1xmzA1 GLU 141 HA 0.17 0.09 0.80 -0.75 4.29 4.60 1xmzA1 GLU 141 HB2 0.17 -0.06 0.19 -0.04 2.09 2.35 1xmzA1 GLU 141 HB3 0.09 0.05 0.18 -0.04 1.99 2.28 1xmzA1 GLU 141 HG2 0.28 -0.01 0.02 -0.04 2.34 2.59 1xmzA1 GLU 141 HG3 0.13 -0.06 -0.00 -0.04 2.34 2.37 1xmzA1 PRO 142 HA -0.04 0.07 0.75 -0.51 4.44 4.71 1xmzA1 PRO 142 HB2 -0.08 -0.03 0.02 -0.04 2.28 2.15 1xmzA1 PRO 142 HB3 -0.06 0.10 0.25 -0.04 2.02 2.27 1xmzA1 PRO 142 HG2 0.01 0.00 0.09 -0.04 2.03 2.09 1xmzA1 PRO 142 HG3 0.04 0.03 0.12 -0.04 2.03 2.18 1xmzA1 PRO 142 HD2 0.05 0.06 0.24 -0.04 3.68 3.98 1xmzA1 PRO 142 HD3 0.09 0.15 0.25 -0.04 3.65 4.10 1xmzA1 GLY 143 H -0.74 0.59 0.42 -0.55 8.43 8.16 1xmzA1 GLY 143 HA2 -0.17 0.10 0.64 -0.51 4.01 4.07 1xmzA1 GLY 143 HA3 -0.26 0.06 0.36 -0.51 4.01 3.67 1xmzA1 THR 144 H -0.07 0.26 0.23 -0.55 8.28 8.16 1xmzA1 THR 144 HA -0.04 0.29 1.16 -0.75 4.39 5.04 1xmzA1 THR 144 HB 0.05 0.00 -0.07 -0.04 4.32 4.26 1xmzA1 THR 144 HG23 -0.08 -0.01 -0.16 -0.04 1.22 0.94 1xmzA1 GLU 145 H 0.06 0.74 0.34 -0.55 8.60 9.19 1xmzA1 GLU 145 HA 0.01 0.21 0.89 -0.75 4.29 4.65 1xmzA1 GLU 145 HB2 0.00 -0.04 -0.04 -0.04 2.09 1.97 1xmzA1 GLU 145 HB3 -0.02 0.00 0.13 -0.04 1.99 2.07 1xmzA1 GLU 145 HG2 -0.06 0.14 -0.22 -0.04 2.34 2.16 1xmzA1 GLU 145 HG3 -0.03 -0.06 -0.21 -0.04 2.34 2.00 1xmzA1 ILE 146 H -0.01 0.54 0.44 -0.55 8.25 8.67 1xmzA1 ILE 146 HA -0.40 0.27 1.06 -0.75 4.18 4.36 1xmzA1 ILE 146 HB -0.49 0.01 0.08 -0.04 1.89 1.45 1xmzA1 ILE 146 HG12 0.06 0.11 0.22 -0.04 1.49 1.84 1xmzA1 ILE 146 HG13 0.13 -0.10 0.11 -0.04 1.21 1.31 1xmzA1 ILE 146 HG23 0.19 -0.00 0.01 -0.04 0.93 1.09 1xmzA1 ILE 146 HD13 0.15 -0.01 -0.01 -0.04 0.88 0.97 1xmzA1 VAL 147 H -0.80 0.62 0.35 -0.55 8.24 7.86 1xmzA1 VAL 147 HA -0.27 0.37 1.08 -0.75 4.13 4.55 1xmzA1 VAL 147 HB -1.03 -0.01 0.02 -0.04 2.12 1.06 1xmzA1 VAL 147 HG13 -0.17 -0.00 -0.16 -0.04 0.97 0.60 1xmzA1 VAL 147 HG23 -0.18 -0.01 -0.33 -0.04 0.95 0.38 1xmzA1 TYR 148 H -0.47 0.66 0.36 -0.55 8.29 8.29 1xmzA1 TYR 148 HA -0.14 0.15 0.61 -0.75 4.56 4.43 1xmzA1 TYR 148 HB2 0.08 0.01 0.06 -0.04 3.06 3.18 1xmzA1 TYR 148 HB3 -0.20 0.01 -0.12 -0.04 2.98 2.63 1xmzA1 TYR 148 HD2 -0.19 0.04 -0.34 -0.04 7.15 6.62 1xmzA1 TYR 148 HE2 -0.00 -0.00 -0.14 -0.04 6.85 6.67 1xmzA1 GLU 149 H 0.07 0.15 0.14 -0.55 8.60 8.42 1xmzA1 GLU 149 HA -0.14 0.26 0.77 -0.75 4.29 4.43 1xmzA1 GLU 149 HB2 -0.04 0.11 0.07 -0.04 2.09 2.18 1xmzA1 GLU 149 HB3 0.03 -0.05 0.12 -0.04 1.99 2.05 1xmzA1 GLU 149 HG2 -0.00 -0.14 -0.35 -0.04 2.34 1.81 1xmzA1 GLU 149 HG3 -0.06 0.11 -0.03 -0.04 2.34 2.32 1xmzA1 VAL 150 H -0.09 0.64 0.32 -0.55 8.24 8.57 1xmzA1 VAL 150 HA 0.04 0.12 0.67 -0.75 4.13 4.21 1xmzA1 VAL 150 HB -0.06 -0.00 0.08 -0.04 2.12 2.09 1xmzA1 VAL 150 HG13 0.04 0.00 -0.00 -0.04 0.97 0.97 1xmzA1 VAL 150 HG23 0.00 0.04 -0.19 -0.04 0.95 0.76 1xmzA1 ASP 151 H 0.01 0.23 0.05 -0.55 8.40 8.15 1xmzA1 ASP 151 HA 0.01 0.05 0.37 -0.75 4.63 4.31 1xmzA1 ASP 151 HB2 -0.00 0.08 -0.27 -0.04 2.71 2.48 1xmzA1 ASP 151 HB3 0.00 0.05 0.03 -0.04 2.70 2.74 1xmzA1 GLY 152 H -0.01 0.12 -0.51 -0.55 8.43 7.49 1xmzA1 GLY 152 HA2 0.00 0.03 0.35 -0.51 4.01 3.88 1xmzA1 GLY 152 HA3 0.01 0.06 0.27 -0.51 4.01 3.84 1xmzA1 VAL 153 H -0.04 0.38 0.30 -0.55 8.24 8.34 1xmzA1 VAL 153 HA -0.01 0.14 0.71 -0.75 4.13 4.22 1xmzA1 VAL 153 HB 0.02 0.26 0.38 -0.04 2.12 2.73 1xmzA1 VAL 153 HG13 0.06 -0.03 -0.06 -0.04 0.97 0.91 1xmzA1 VAL 153 HG23 -0.03 -0.01 -0.00 -0.04 0.95 0.86 1xmzA1 LEU 154 H -0.21 0.53 0.35 -0.55 8.37 8.49 1xmzA1 LEU 154 HA -0.28 0.21 1.14 -0.75 4.35 4.67 1xmzA1 LEU 154 HB2 -0.27 -0.06 0.08 -0.04 1.64 1.34 1xmzA1 LEU 154 HB3 -0.24 0.08 -0.06 -0.04 1.64 1.38 1xmzA1 LEU 154 HG -1.42 -0.04 -0.16 -0.04 1.64 -0.02 1xmzA1 LEU 154 HD13 -0.66 -0.00 -0.10 -0.04 0.93 0.12 1xmzA1 LEU 154 HD23 -0.32 0.02 -0.23 -0.04 0.89 0.33 1xmzA1 ARG 155 H -0.41 0.76 0.42 -0.55 8.46 8.67 1xmzA1 ARG 155 HA -0.21 0.27 1.10 -0.75 4.34 4.75 1xmzA1 ARG 155 HB2 -0.29 0.00 0.10 -0.04 1.90 1.68 1xmzA1 ARG 155 HB3 -1.03 0.00 0.10 -0.04 1.80 0.84 1xmzA1 ARG 155 HG2 -0.19 -0.08 -0.06 -0.04 1.67 1.30 1xmzA1 ARG 155 HG3 -0.21 0.10 -0.03 -0.04 1.67 1.49 1xmzA1 ARG 155 HD2 -0.09 0.00 0.10 -0.04 3.22 3.19 1xmzA1 ARG 155 HD3 -0.03 -0.09 0.01 -0.04 3.22 3.07 1xmzA1 GLY 156 H -0.16 0.65 0.36 -0.55 8.43 8.73 1xmzA1 GLY 156 HA2 -0.10 0.43 0.97 -0.51 4.01 4.80 1xmzA1 GLY 156 HA3 0.05 -0.05 0.35 -0.51 4.01 3.85 1xmzA1 GLN 157 H 0.00 0.59 0.40 -0.55 8.47 8.91 1xmzA1 GLN 157 HA -0.03 0.37 0.76 -0.75 4.36 4.70 1xmzA1 GLN 157 HB2 0.11 -0.07 0.15 -0.04 2.15 2.30 1xmzA1 GLN 157 HB3 0.10 0.01 0.16 -0.04 2.02 2.25 1xmzA1 GLN 157 HG2 0.04 0.07 0.28 -0.04 2.40 2.74 1xmzA1 GLN 157 HG3 0.13 -0.05 -0.26 -0.04 2.39 2.16 1xmzA1 GLN 157 HE21 0.19 -0.02 -0.02 -0.04 6.97 7.08 1xmzA1 GLN 157 HE22 0.31 -0.00 -0.06 -0.04 7.69 7.90 1xmzA1 SER 158 H -0.03 0.49 0.41 -0.55 8.46 8.78 1xmzA1 SER 158 HA -0.04 0.14 0.66 -0.75 4.49 4.51 1xmzA1 SER 158 HB2 0.02 0.14 -0.07 -0.04 3.95 4.00 1xmzA1 SER 158 HB3 -0.02 -0.02 -0.26 -0.04 3.93 3.58 1xmzA1 LEU 159 H -0.06 0.25 0.27 -0.55 8.37 8.28 1xmzA1 LEU 159 HA -0.10 0.30 1.16 -0.75 4.35 4.95 1xmzA1 LEU 159 HB2 -0.07 -0.02 0.18 -0.04 1.64 1.69 1xmzA1 LEU 159 HB3 -0.07 0.05 0.11 -0.04 1.64 1.69 1xmzA1 LEU 159 HG -0.20 -0.08 -0.04 -0.04 1.64 1.28 1xmzA1 LEU 159 HD13 -0.11 -0.00 0.01 -0.04 0.93 0.79 1xmzA1 LEU 159 HD23 -0.35 0.02 0.02 -0.04 0.89 0.53 1xmzA1 MET 160 H -0.03 0.54 0.32 -0.55 8.47 8.76 1xmzA1 MET 160 HA 0.07 0.24 0.80 -0.75 4.52 4.88 1xmzA1 MET 160 HB2 -0.19 -0.06 -0.06 -0.04 2.15 1.80 1xmzA1 MET 160 HB3 -0.17 0.02 -0.03 -0.04 2.03 1.81 1xmzA1 MET 160 HG2 0.03 0.12 -0.12 -0.04 2.63 2.61 1xmzA1 MET 160 HG3 -0.14 -0.07 -0.44 -0.04 2.56 1.86 1xmzA1 MET 160 HE3 -0.98 0.01 -0.11 -0.04 2.10 0.98 1xmzA1 ALA 161 H 0.36 0.32 0.16 -0.55 8.40 8.70 1xmzA1 ALA 161 HA 0.27 0.22 1.03 -0.75 4.34 5.10 1xmzA1 ALA 161 HB3 0.16 0.02 -0.07 -0.04 1.41 1.47 1xmzA1 LEU 162 H 0.15 0.72 0.34 -0.55 8.37 9.03 1xmzA1 LEU 162 HA -0.31 0.13 0.72 -0.75 4.35 4.13 1xmzA1 LEU 162 HB2 -0.13 0.00 0.25 -0.04 1.64 1.73 1xmzA1 LEU 162 HB3 -0.31 0.15 -0.07 -0.04 1.64 1.36 1xmzA1 LEU 162 HG -0.98 -0.04 -0.11 -0.04 1.64 0.47 1xmzA1 LEU 162 HD13 -0.33 -0.02 -0.10 -0.04 0.93 0.43 1xmzA1 LEU 162 HD23 -1.45 0.04 -0.25 -0.04 0.89 -0.80 1xmzA1 LYS 163 H -0.10 0.90 0.38 -0.55 8.42 9.04 1xmzA1 LYS 163 HA -0.56 0.18 0.79 -0.75 4.32 3.97 1xmzA1 LYS 163 HB2 -0.01 -0.04 0.01 -0.04 1.87 1.78 1xmzA1 LYS 163 HB3 -0.07 -0.02 0.19 -0.04 1.79 1.85 1xmzA1 LYS 163 HG2 -0.19 0.05 -0.18 -0.04 1.46 1.10 1xmzA1 LYS 163 HG3 -0.55 0.08 -0.12 -0.04 1.46 0.83 1xmzA1 LYS 163 HD2 0.09 -0.01 -0.04 -0.04 1.69 1.69 1xmzA1 LYS 163 HD3 -0.01 -0.04 -0.04 -0.04 1.68 1.55 1xmzA1 LYS 163 HE2 -0.03 -0.05 -0.02 -0.04 2.99 2.85 1xmzA1 LYS 163 HE3 0.04 0.07 0.01 -0.04 2.99 3.07 1xmzA1 CYS 164 H -0.24 0.70 0.19 -0.55 8.50 8.59 1xmzA1 CYS 164 HA -0.18 0.08 0.03 -0.75 4.58 3.75 1xmzA1 CYS 164 HB2 -0.12 -0.09 -0.02 -0.04 2.97 2.70 1xmzA1 CYS 164 HB3 -0.11 0.14 0.07 -0.04 2.97 3.03 1xmzA1 PRO 165 HA -0.06 0.06 0.45 -0.51 4.44 4.38 1xmzA1 PRO 165 HB2 -0.05 0.05 0.04 -0.04 2.28 2.28 1xmzA1 PRO 165 HB3 -0.04 0.04 0.10 -0.04 2.02 2.08 1xmzA1 PRO 165 HG2 -0.06 0.08 0.07 -0.04 2.03 2.07 1xmzA1 PRO 165 HG3 -0.07 -0.03 0.03 -0.04 2.03 1.91 1xmzA1 PRO 165 HD2 -0.09 0.18 0.16 -0.04 3.68 3.89 1xmzA1 PRO 165 HD3 -0.14 0.06 -0.19 -0.04 3.65 3.34 1xmzA1 GLY 166 H -0.04 0.15 0.10 -0.55 8.43 8.09 1xmzA1 GLY 166 HA2 -0.03 0.00 0.37 -0.51 4.01 3.84 1xmzA1 GLY 166 HA3 -0.04 0.19 0.80 -0.51 4.01 4.44 1xmzA1 GLY 167 H -0.10 0.57 -0.31 -0.55 8.43 8.04 1xmzA1 GLY 167 HA2 -0.11 0.02 0.26 -0.51 4.01 3.67 1xmzA1 GLY 167 HA3 -0.04 0.15 0.75 -0.51 4.01 4.36 1xmzA1 ARG 168 H -0.10 0.06 -0.16 -0.55 8.46 7.71 1xmzA1 ARG 168 HA -0.01 0.14 0.64 -0.75 4.34 4.36 1xmzA1 ARG 168 HB2 -0.06 -0.00 -0.01 -0.04 1.90 1.79 1xmzA1 ARG 168 HB3 -0.01 0.02 0.03 -0.04 1.80 1.80 1xmzA1 ARG 168 HG2 0.00 0.02 -0.03 -0.04 1.67 1.62 1xmzA1 ARG 168 HG3 -0.02 -0.00 -0.17 -0.04 1.67 1.44 1xmzA1 ARG 168 HD2 -0.02 0.02 -0.04 -0.04 3.22 3.14 1xmzA1 ARG 168 HD3 -0.00 -0.00 -0.02 -0.04 3.22 3.16 1xmzA1 HIS 169 H 0.10 0.16 0.20 -0.55 8.41 8.34 1xmzA1 HIS 169 HA -0.01 0.51 1.17 -0.75 4.63 5.54 1xmzA1 HIS 169 HB2 0.01 -0.06 0.07 -0.04 3.26 3.25 1xmzA1 HIS 169 HB3 0.03 -0.04 -0.09 -0.04 3.20 3.06 1xmzA1 HIS 169 HD2 0.04 -0.04 -0.45 -0.04 6.97 6.48 1xmzA1 HIS 169 HE1 0.01 0.02 -0.02 -0.04 7.75 7.72 1xmzA1 LEU 170 H 0.07 0.58 0.36 -0.55 8.37 8.83 1xmzA1 LEU 170 HA 0.08 0.14 0.95 -0.75 4.35 4.77 1xmzA1 LEU 170 HB2 0.02 0.05 0.03 -0.04 1.64 1.70 1xmzA1 LEU 170 HB3 0.04 -0.04 0.18 -0.04 1.64 1.79 1xmzA1 LEU 170 HG 0.20 0.06 -0.08 -0.04 1.64 1.78 1xmzA1 LEU 170 HD13 0.07 -0.01 0.09 -0.04 0.93 1.04 1xmzA1 LEU 170 HD23 0.10 -0.02 -0.01 -0.04 0.89 0.92 1xmzA1 THR 171 H 0.09 0.14 0.23 -0.55 8.28 8.19 1xmzA1 THR 171 HA 0.14 0.30 1.03 -0.75 4.39 5.11 1xmzA1 THR 171 HB 0.03 0.11 0.18 -0.04 4.32 4.61 1xmzA1 THR 171 HG23 0.06 -0.00 -0.08 -0.04 1.22 1.15 1xmzA1 CYS 172 H 0.03 0.69 0.47 -0.55 8.50 9.15 1xmzA1 CYS 172 HA -0.11 0.22 0.82 -0.75 4.58 4.75 1xmzA1 CYS 172 HB2 -0.58 0.02 -0.18 -0.04 2.97 2.19 1xmzA1 CYS 172 HB3 -0.89 -0.06 -0.13 -0.04 2.97 1.84 1xmzA1 HIS 173 H -0.03 0.59 0.34 -0.55 8.41 8.77 1xmzA1 HIS 173 HA -0.14 0.27 1.12 -0.75 4.63 5.12 1xmzA1 HIS 173 HB2 -0.05 -0.03 -0.01 -0.04 3.26 3.14 1xmzA1 HIS 173 HB3 0.02 -0.03 0.23 -0.04 3.20 3.38 1xmzA1 HIS 173 HD2 -0.42 0.17 0.06 -0.04 6.97 6.73 1xmzA1 HIS 173 HE1 0.05 -0.02 -0.02 -0.04 7.75 7.72 1xmzA1 LEU 174 H -0.01 0.74 0.42 -0.55 8.37 8.97 1xmzA1 LEU 174 HA -0.03 0.16 0.89 -0.75 4.35 4.61 1xmzA1 LEU 174 HB2 -0.11 -0.05 0.09 -0.04 1.64 1.53 1xmzA1 LEU 174 HB3 -0.12 0.05 -0.14 -0.04 1.64 1.38 1xmzA1 LEU 174 HG -0.13 0.01 -0.15 -0.04 1.64 1.33 1xmzA1 LEU 174 HD13 -0.18 -0.04 -0.33 -0.04 0.93 0.34 1xmzA1 LEU 174 HD23 -0.28 0.01 -0.20 -0.04 0.89 0.38 1xmzA1 HIS 175 H 0.08 0.50 0.30 -0.55 8.41 8.75 1xmzA1 HIS 175 HA -0.03 0.21 1.06 -0.75 4.63 5.11 1xmzA1 HIS 175 HB2 -0.05 -0.07 0.31 -0.04 3.26 3.41 1xmzA1 HIS 175 HB3 -0.06 0.01 0.12 -0.04 3.20 3.22 1xmzA1 HIS 175 HD2 -0.15 0.00 0.01 -0.04 6.97 6.79 1xmzA1 HIS 175 HE1 -0.45 -0.03 -0.01 -0.04 7.75 7.21 1xmzA1 THR 176 H -0.06 0.74 0.43 -0.55 8.28 8.84 1xmzA1 THR 176 HA -0.09 0.36 1.16 -0.75 4.39 5.05 1xmzA1 THR 176 HB -0.36 -0.11 -0.01 -0.04 4.32 3.80 1xmzA1 THR 176 HG23 -0.77 0.01 -0.18 -0.04 1.22 0.24 1xmzA1 THR 177 H -0.12 0.62 0.44 -0.55 8.28 8.67 1xmzA1 THR 177 HA -0.18 0.28 0.96 -0.75 4.39 4.70 1xmzA1 THR 177 HB -0.01 -0.05 0.14 -0.04 4.32 4.36 1xmzA1 THR 177 HG23 -0.01 0.01 -0.09 -0.04 1.22 1.09 1xmzA1 TYR 178 H 0.01 0.75 0.34 -0.55 8.29 8.84 1xmzA1 TYR 178 HA 0.28 0.22 1.03 -0.75 4.56 5.34 1xmzA1 TYR 178 HB2 -0.09 -0.08 0.13 -0.04 3.06 2.98 1xmzA1 TYR 178 HB3 0.30 0.02 -0.01 -0.04 2.98 3.25 1xmzA1 TYR 178 HD2 0.12 0.03 -0.20 -0.04 7.15 7.06 1xmzA1 TYR 178 HE2 -0.28 0.02 -0.21 -0.04 6.85 6.34 1xmzA1 ARG 179 H 0.36 0.79 0.28 -0.55 8.46 9.34 1xmzA1 ARG 179 HA 0.23 0.08 1.00 -0.75 4.34 4.90 1xmzA1 ARG 179 HB2 0.15 -0.06 0.13 -0.04 1.90 2.08 1xmzA1 ARG 179 HB3 0.11 0.11 0.01 -0.04 1.80 1.98 1xmzA1 ARG 179 HG2 0.09 0.03 -0.17 -0.04 1.67 1.57 1xmzA1 ARG 179 HG3 0.12 -0.03 -0.39 -0.04 1.67 1.32 1xmzA1 ARG 179 HD2 0.09 -0.01 -0.09 -0.04 3.22 3.18 1xmzA1 ARG 179 HD3 0.06 0.02 -0.06 -0.04 3.22 3.20 1xmzA1 SER 180 H 0.22 0.12 0.15 -0.55 8.46 8.41 1xmzA1 SER 180 HA -0.05 0.08 0.70 -0.75 4.49 4.47 1xmzA1 SER 180 HB2 -0.97 -0.01 0.09 -0.04 3.95 3.02 1xmzA1 SER 180 HB3 -0.21 0.08 0.09 -0.04 3.93 3.84 1xmzA1 LYS 181 H -0.06 0.62 0.36 -0.55 8.42 8.79 1xmzA1 LYS 181 HA -0.01 0.13 0.77 -0.75 4.32 4.46 1xmzA1 LYS 181 HB2 -0.05 0.00 -0.18 -0.04 1.87 1.59 1xmzA1 LYS 181 HB3 -0.03 0.00 0.08 -0.04 1.79 1.80 1xmzA1 LYS 181 HG2 0.01 0.00 -0.22 -0.04 1.46 1.21 1xmzA1 LYS 181 HG3 -0.03 0.00 -0.29 -0.04 1.46 1.10 1xmzA1 LYS 181 HD2 0.01 -0.05 -0.08 -0.04 1.69 1.53 1xmzA1 LYS 181 HD3 -0.01 0.01 -0.04 -0.04 1.68 1.60 1xmzA1 LYS 181 HE2 -0.00 -0.04 0.02 -0.04 2.99 2.93 1xmzA1 LYS 181 HE3 -0.00 0.06 0.09 -0.04 2.99 3.10 1xmzA1 LYS 182 H -0.11 0.02 -0.08 -0.55 8.42 7.69 1xmzA1 LYS 182 HA -0.04 0.13 0.72 -0.75 4.32 4.37 1xmzA1 LYS 182 HB2 -0.13 -0.06 -0.01 -0.04 1.87 1.63 1xmzA1 LYS 182 HB3 -0.06 0.06 -0.06 -0.04 1.79 1.69 1xmzA1 LYS 182 HG2 -0.04 -0.04 0.06 -0.04 1.46 1.40 1xmzA1 LYS 182 HG3 -0.08 -0.02 0.00 -0.04 1.46 1.32 1xmzA1 LYS 182 HD2 -0.11 0.06 0.01 -0.04 1.69 1.61 1xmzA1 LYS 182 HD3 -0.05 -0.03 -0.01 -0.04 1.68 1.55 1xmzA1 LYS 182 HE2 -0.04 0.09 -0.19 -0.04 2.99 2.80 1xmzA1 LYS 182 HE3 -0.01 0.01 0.06 -0.04 2.99 3.01 1xmzA1 PRO 183 HA -0.00 0.13 0.52 -0.51 4.44 4.58 1xmzA1 PRO 183 HB2 -0.00 -0.10 0.05 -0.04 2.28 2.19 1xmzA1 PRO 183 HB3 -0.00 0.09 0.10 -0.04 2.02 2.16 1xmzA1 PRO 183 HG2 -0.01 -0.07 0.07 -0.04 2.03 1.98 1xmzA1 PRO 183 HG3 -0.01 0.08 0.07 -0.04 2.03 2.13 1xmzA1 PRO 183 HD2 -0.03 0.13 0.22 -0.04 3.68 3.96 1xmzA1 PRO 183 HD3 -0.02 0.20 0.16 -0.04 3.65 3.96 1xmzA1 ALA 184 H 0.01 0.18 0.18 -0.55 8.40 8.22 1xmzA1 ALA 184 HA 0.01 0.14 0.17 -0.75 4.34 3.90 1xmzA1 ALA 184 HB3 0.04 0.05 0.15 -0.04 1.41 1.61 1xmzA1 SER 185 H 0.00 -0.00 -0.37 -0.55 8.46 7.54 1xmzA1 SER 185 HA 0.00 0.10 0.58 -0.75 4.49 4.42 1xmzA1 SER 185 HB2 -0.00 -0.05 -0.00 -0.04 3.95 3.86 1xmzA1 SER 185 HB3 -0.00 0.03 0.00 -0.04 3.93 3.92 1xmzA1 ALA 186 H -0.01 0.70 -0.36 -0.55 8.40 8.18 1xmzA1 ALA 186 HA -0.01 0.09 0.63 -0.75 4.34 4.30 1xmzA1 ALA 186 HB3 -0.02 0.00 0.07 -0.04 1.41 1.41 1xmzA1 LEU 187 H -0.02 0.39 -0.39 -0.55 8.37 7.81 1xmzA1 LEU 187 HA -0.05 0.22 0.79 -0.75 4.35 4.56 1xmzA1 LEU 187 HB2 0.00 0.03 -0.05 -0.04 1.64 1.58 1xmzA1 LEU 187 HB3 -0.04 -0.02 -0.24 -0.04 1.64 1.30 1xmzA1 LEU 187 HG -0.08 0.02 -0.35 -0.04 1.64 1.18 1xmzA1 LEU 187 HD13 -0.17 -0.03 -0.18 -0.04 0.93 0.52 1xmzA1 LEU 187 HD23 -0.20 0.03 -0.23 -0.04 0.89 0.45 1xmzA1 LYS 188 H -0.04 0.17 0.05 -0.55 8.42 8.04 1xmzA1 LYS 188 HA -0.01 0.11 0.71 -0.75 4.32 4.38 1xmzA1 LYS 188 HB2 -0.04 0.00 0.13 -0.04 1.87 1.92 1xmzA1 LYS 188 HB3 -0.04 0.00 -0.01 -0.04 1.79 1.70 1xmzA1 LYS 188 HG2 -0.01 0.03 0.01 -0.04 1.46 1.45 1xmzA1 LYS 188 HG3 -0.01 0.00 -0.06 -0.04 1.46 1.35 1xmzA1 LYS 188 HD2 -0.01 -0.01 -0.02 -0.04 1.69 1.61 1xmzA1 LYS 188 HD3 -0.02 -0.02 -0.00 -0.04 1.68 1.59 1xmzA1 LYS 188 HE2 -0.02 0.01 -0.02 -0.04 2.99 2.93 1xmzA1 LYS 188 HE3 -0.01 0.04 -0.04 -0.04 2.99 2.94 1xmzA1 MET 189 H -0.00 0.17 0.03 -0.55 8.47 8.12 1xmzA1 MET 189 HA 0.01 0.10 0.39 -0.75 4.52 4.26 1xmzA1 MET 189 HB2 -0.00 -0.05 0.03 -0.04 2.15 2.09 1xmzA1 MET 189 HB3 -0.03 0.05 -0.05 -0.04 2.03 1.96 1xmzA1 MET 189 HG2 0.02 0.11 -0.06 -0.04 2.63 2.66 1xmzA1 MET 189 HG3 0.01 -0.05 -0.05 -0.04 2.56 2.43 1xmzA1 MET 189 HE3 -0.11 -0.02 -0.22 -0.04 2.10 1.70 1xmzA1 PRO 190 HA -0.04 0.04 0.61 -0.51 4.44 4.53 1xmzA1 PRO 190 HB2 -0.08 0.16 -0.00 -0.04 2.28 2.31 1xmzA1 PRO 190 HB3 -0.25 0.20 0.08 -0.04 2.02 2.02 1xmzA1 PRO 190 HG2 -0.05 -0.02 -0.03 -0.04 2.03 1.89 1xmzA1 PRO 190 HG3 -0.13 -0.04 -0.00 -0.04 2.03 1.81 1xmzA1 PRO 190 HD2 -0.11 0.01 0.13 -0.04 3.68 3.67 1xmzA1 PRO 190 HD3 -0.09 0.17 0.08 -0.04 3.65 3.77 1xmzA1 GLY 191 H 0.10 0.09 0.14 -0.55 8.43 8.21 1xmzA1 GLY 191 HA2 0.11 0.07 0.72 -0.51 4.01 4.40 1xmzA1 GLY 191 HA3 0.16 0.00 0.38 -0.51 4.01 4.05 1xmzA1 PHE 192 H 0.25 0.03 0.20 -0.55 8.34 8.27 1xmzA1 PHE 192 HA 0.01 0.26 0.63 -0.75 4.62 4.76 1xmzA1 PHE 192 HB2 -0.03 -0.05 0.20 -0.04 3.15 3.23 1xmzA1 PHE 192 HB3 -0.03 -0.05 0.15 -0.04 3.06 3.08 1xmzA1 PHE 192 HD2 -0.27 -0.03 -0.16 -0.04 7.28 6.78 1xmzA1 PHE 192 HE2 -0.51 -0.02 -0.06 -0.04 7.38 6.74 1xmzA1 PHE 192 HZ -0.13 -0.02 -0.02 -0.04 7.32 7.11 1xmzA1 HIS 193 H -0.78 0.53 0.49 -0.55 8.41 8.10 1xmzA1 HIS 193 HA -0.13 0.02 0.78 -0.75 4.63 4.55 1xmzA1 HIS 193 HB2 -0.12 0.12 0.18 -0.04 3.26 3.40 1xmzA1 HIS 193 HB3 -0.02 0.05 -0.26 -0.04 3.20 2.93 1xmzA1 HIS 193 HD2 -0.01 0.10 -0.14 -0.04 6.97 6.88 1xmzA1 HIS 193 HE1 -0.11 -0.07 -0.13 -0.04 7.75 7.40 1xmzA1 PHE 194 H 0.18 0.70 0.46 -0.55 8.34 9.14 1xmzA1 PHE 194 HA -0.11 0.35 1.09 -0.75 4.62 5.19 1xmzA1 PHE 194 HB2 0.05 -0.02 0.00 -0.04 3.15 3.14 1xmzA1 PHE 194 HB3 0.00 -0.01 -0.04 -0.04 3.06 2.97 1xmzA1 PHE 194 HD2 0.10 0.05 -0.12 -0.04 7.28 7.27 1xmzA1 PHE 194 HE2 0.21 -0.05 -0.04 -0.04 7.38 7.47 1xmzA1 PHE 194 HZ 0.24 0.01 -0.06 -0.04 7.32 7.47 1xmzA1 GLU 195 H 0.04 0.68 0.34 -0.55 8.60 9.11 1xmzA1 GLU 195 HA 0.01 0.38 1.06 -0.75 4.29 4.99 1xmzA1 GLU 195 HB2 -0.04 0.00 0.09 -0.04 2.09 2.10 1xmzA1 GLU 195 HB3 -0.07 0.00 -0.04 -0.04 1.99 1.84 1xmzA1 GLU 195 HG2 0.07 0.05 -0.10 -0.04 2.34 2.31 1xmzA1 GLU 195 HG3 -0.03 -0.05 -0.39 -0.04 2.34 1.83 1xmzA1 ASP 196 H -0.00 0.57 0.34 -0.55 8.40 8.76 1xmzA1 ASP 196 HA -0.07 0.18 0.96 -0.75 4.63 4.94 1xmzA1 ASP 196 HB2 -0.03 -0.03 0.19 -0.04 2.71 2.79 1xmzA1 ASP 196 HB3 -0.07 0.04 0.04 -0.04 2.70 2.67 1xmzA1 HIS 197 H -0.41 0.66 0.49 -0.55 8.41 8.61 1xmzA1 HIS 197 HA -0.08 0.40 1.05 -0.75 4.63 5.25 1xmzA1 HIS 197 HB2 -0.12 0.00 -0.07 -0.04 3.26 3.04 1xmzA1 HIS 197 HB3 -0.12 0.00 -0.17 -0.04 3.20 2.86 1xmzA1 HIS 197 HD2 -0.11 0.00 -0.21 -0.04 6.97 6.61 1xmzA1 HIS 197 HE1 -0.17 0.05 -0.15 -0.04 7.75 7.44 1xmzA1 ARG 198 H 0.03 0.63 0.31 -0.55 8.46 8.88 1xmzA1 ARG 198 HA 0.08 0.07 0.66 -0.75 4.34 4.39 1xmzA1 ARG 198 HB2 0.03 0.01 0.01 -0.04 1.90 1.91 1xmzA1 ARG 198 HB3 0.09 -0.04 0.13 -0.04 1.80 1.94 1xmzA1 ARG 198 HG2 0.14 0.04 -0.33 -0.04 1.67 1.48 1xmzA1 ARG 198 HG3 0.09 0.03 0.04 -0.04 1.67 1.79 1xmzA1 ARG 198 HD2 0.15 -0.04 -0.09 -0.04 3.22 3.21 1xmzA1 ARG 198 HD3 0.11 0.02 -0.08 -0.04 3.22 3.23 1xmzA1 ILE 199 H 0.17 0.23 0.03 -0.55 8.25 8.12 1xmzA1 ILE 199 HA 0.05 0.37 1.09 -0.75 4.18 4.94 1xmzA1 ILE 199 HB 0.06 -0.03 0.03 -0.04 1.89 1.91 1xmzA1 ILE 199 HG12 -0.08 0.09 -0.14 -0.04 1.49 1.32 1xmzA1 ILE 199 HG13 -0.03 -0.09 -0.26 -0.04 1.21 0.79 1xmzA1 ILE 199 HG23 0.13 -0.02 -0.26 -0.04 0.93 0.75 1xmzA1 ILE 199 HD13 -0.32 -0.00 -0.25 -0.04 0.88 0.27 1xmzA1 GLU 200 H 0.19 0.73 0.32 -0.55 8.60 9.30 1xmzA1 GLU 200 HA 0.20 0.19 1.03 -0.75 4.29 4.96 1xmzA1 GLU 200 HB2 0.26 -0.04 0.02 -0.04 2.09 2.29 1xmzA1 GLU 200 HB3 0.14 0.05 -0.14 -0.04 1.99 2.00 1xmzA1 GLU 200 HG2 0.16 0.11 -0.07 -0.04 2.34 2.50 1xmzA1 GLU 200 HG3 0.21 -0.06 -0.53 -0.04 2.34 1.91 1xmzA1 ILE 201 H 0.15 0.18 0.12 -0.55 8.25 8.15 1xmzA1 ILE 201 HA 0.13 0.16 0.90 -0.75 4.18 4.62 1xmzA1 ILE 201 HB 0.08 0.03 0.17 -0.04 1.89 2.13 1xmzA1 ILE 201 HG12 0.11 -0.04 -0.06 -0.04 1.49 1.46 1xmzA1 ILE 201 HG13 -0.18 -0.04 -0.06 -0.04 1.21 0.90 1xmzA1 ILE 201 HG23 0.16 -0.00 -0.14 -0.04 0.93 0.90 1xmzA1 ILE 201 HD13 0.17 0.01 -0.15 -0.04 0.88 0.87 1xmzA1 MET 202 H 0.10 0.58 0.35 -0.55 8.47 8.94 1xmzA1 MET 202 HA 0.05 0.08 0.32 -0.75 4.52 4.21 1xmzA1 MET 202 HB2 0.05 -0.02 -0.05 -0.04 2.15 2.09 1xmzA1 MET 202 HB3 0.01 -0.02 -0.03 -0.04 2.03 1.95 1xmzA1 MET 202 HG2 0.14 0.04 -0.02 -0.04 2.63 2.74 1xmzA1 MET 202 HG3 0.05 -0.01 -0.08 -0.04 2.56 2.49 1xmzA1 MET 202 HE3 -0.05 -0.00 -0.01 -0.04 2.10 1.99 1xmzA1 GLU 203 H 0.04 0.32 0.13 -0.55 8.60 8.54 1xmzA1 GLU 203 HA -0.01 0.15 0.55 -0.75 4.29 4.22 1xmzA1 GLU 203 HB2 -0.04 -0.11 0.04 -0.04 2.09 1.94 1xmzA1 GLU 203 HB3 -0.06 0.02 -0.11 -0.04 1.99 1.80 1xmzA1 GLU 203 HG2 -0.02 0.09 0.03 -0.04 2.34 2.40 1xmzA1 GLU 203 HG3 -0.01 -0.04 -0.61 -0.04 2.34 1.64 1xmzA1 GLU 204 H -0.05 0.23 0.03 -0.55 8.60 8.26 1xmzA1 GLU 204 HA -0.53 0.12 0.90 -0.75 4.29 4.02 1xmzA1 GLU 204 HB2 0.06 -0.04 0.09 -0.04 2.09 2.16 1xmzA1 GLU 204 HB3 -0.07 -0.01 0.23 -0.04 1.99 2.10 1xmzA1 GLU 204 HG2 -0.27 0.09 -0.11 -0.04 2.34 2.01 1xmzA1 GLU 204 HG3 -0.63 -0.02 -0.12 -0.04 2.34 1.53 1xmzA1 VAL 205 H -0.38 0.40 0.05 -0.55 8.24 7.76 1xmzA1 VAL 205 HA -0.13 0.10 0.13 -0.75 4.13 3.48 1xmzA1 VAL 205 HB -0.18 0.05 -0.02 -0.04 2.12 1.92 1xmzA1 VAL 205 HG13 -0.09 0.00 0.01 -0.04 0.97 0.85 1xmzA1 VAL 205 HG23 -0.11 -0.00 -0.16 -0.04 0.95 0.64 1xmzA1 GLY 208 HA2 0.07 -0.01 0.24 -0.51 4.01 3.80 1xmzA1 GLY 208 HA3 -0.03 0.04 0.26 -0.51 4.01 3.77 1xmzA1 LYS 209 H -0.13 0.12 0.58 -0.55 8.42 8.44 1xmzA1 LYS 209 HA 0.02 0.12 1.10 -0.75 4.32 4.80 1xmzA1 LYS 209 HB2 -0.02 0.03 0.07 -0.04 1.87 1.91 1xmzA1 LYS 209 HB3 -0.03 -0.00 -0.30 -0.04 1.79 1.42 1xmzA1 LYS 209 HG2 -0.13 0.06 -0.01 -0.04 1.46 1.33 1xmzA1 LYS 209 HG3 -0.06 -0.03 -0.10 -0.04 1.46 1.23 1xmzA1 LYS 209 HD2 -0.05 -0.02 -0.18 -0.04 1.69 1.40 1xmzA1 LYS 209 HD3 -0.09 0.10 -0.64 -0.04 1.68 1.01 1xmzA1 LYS 209 HE2 -0.07 -0.06 -0.08 -0.04 2.99 2.74 1xmzA1 LYS 209 HE3 -0.08 -0.00 -0.12 -0.04 2.99 2.75 1xmzA1 CYS 210 H -0.35 0.19 0.35 -0.55 8.50 8.15 1xmzA1 CYS 210 HA -0.10 0.37 1.00 -0.75 4.58 5.09 1xmzA1 CYS 210 HB2 -0.09 0.06 -0.10 -0.04 2.97 2.80 1xmzA1 CYS 210 HB3 -0.17 -0.01 0.14 -0.04 2.97 2.89 1xmzA1 TYR 211 H -0.10 0.65 0.39 -0.55 8.29 8.68 1xmzA1 TYR 211 HA -0.20 0.20 1.12 -0.75 4.56 4.93 1xmzA1 TYR 211 HB2 -0.90 0.00 0.01 -0.04 3.06 2.13 1xmzA1 TYR 211 HB3 -0.43 0.02 -0.06 -0.04 2.98 2.47 1xmzA1 TYR 211 HD2 -0.42 0.03 -0.12 -0.04 7.15 6.59 1xmzA1 TYR 211 HE2 -0.13 0.00 -0.10 -0.04 6.85 6.58 1xmzA1 LYS 212 H 0.00 0.63 0.41 -0.55 8.42 8.92 1xmzA1 LYS 212 HA 0.02 0.40 1.20 -0.75 4.32 5.19 1xmzA1 LYS 212 HB2 -0.02 0.01 0.04 -0.04 1.87 1.86 1xmzA1 LYS 212 HB3 0.00 -0.09 0.19 -0.04 1.79 1.85 1xmzA1 LYS 212 HG2 0.05 -0.06 -0.20 -0.04 1.46 1.21 1xmzA1 LYS 212 HG3 0.02 0.09 -0.03 -0.04 1.46 1.50 1xmzA1 LYS 212 HD2 -0.00 -0.03 -0.10 -0.04 1.69 1.52 1xmzA1 LYS 212 HD3 0.01 0.01 -0.09 -0.04 1.68 1.56 1xmzA1 LYS 212 HE2 -0.01 0.02 -0.08 -0.04 2.99 2.88 1xmzA1 LYS 212 HE3 -0.02 -0.02 -0.06 -0.04 2.99 2.85 1xmzA1 GLN 213 H 0.09 0.68 0.39 -0.55 8.47 9.08 1xmzA1 GLN 213 HA 0.14 0.21 1.23 -0.75 4.36 5.19 1xmzA1 GLN 213 HB2 0.19 -0.07 -0.21 -0.04 2.15 2.03 1xmzA1 GLN 213 HB3 0.17 -0.01 -0.02 -0.04 2.02 2.13 1xmzA1 GLN 213 HG2 0.13 0.09 -0.29 -0.04 2.40 2.28 1xmzA1 GLN 213 HG3 0.17 0.00 -0.18 -0.04 2.39 2.35 1xmzA1 GLN 213 HE21 0.08 0.33 -0.03 -0.04 6.97 7.32 1xmzA1 GLN 213 HE22 0.08 0.01 -0.23 -0.04 7.69 7.51 1xmzA1 TYR 214 H 0.22 0.68 0.44 -0.55 8.29 9.08 1xmzA1 TYR 214 HA 0.04 0.26 1.08 -0.75 4.56 5.19 1xmzA1 TYR 214 HB2 0.03 -0.04 0.08 -0.04 3.06 3.09 1xmzA1 TYR 214 HB3 0.05 -0.03 0.18 -0.04 2.98 3.14 1xmzA1 TYR 214 HD2 0.03 -0.03 -0.06 -0.04 7.15 7.06 1xmzA1 TYR 214 HE2 0.03 -0.04 -0.07 -0.04 6.85 6.73 1xmzA1 GLU 215 H -0.53 0.60 0.37 -0.55 8.60 8.49 1xmzA1 GLU 215 HA -0.29 0.35 0.88 -0.75 4.29 4.48 1xmzA1 GLU 215 HB2 -0.12 -0.05 -0.11 -0.04 2.09 1.77 1xmzA1 GLU 215 HB3 -0.20 -0.02 -0.06 -0.04 1.99 1.67 1xmzA1 GLU 215 HG2 -0.15 0.05 -0.40 -0.04 2.34 1.81 1xmzA1 GLU 215 HG3 -0.10 0.00 -0.13 -0.04 2.34 2.07 1xmzA1 ALA 216 H -0.20 0.46 0.36 -0.55 8.40 8.46 1xmzA1 ALA 216 HA -0.16 0.43 1.06 -0.75 4.34 4.92 1xmzA1 ALA 216 HB3 0.02 -0.03 0.06 -0.04 1.41 1.42 1xmzA1 ALA 217 H -0.05 0.65 0.37 -0.55 8.40 8.82 1xmzA1 ALA 217 HA -0.04 0.32 1.08 -0.75 4.34 4.94 1xmzA1 ALA 217 HB3 -0.10 0.03 -0.03 -0.04 1.41 1.27 1xmzA1 VAL 218 H -0.07 0.58 0.35 -0.55 8.24 8.55 1xmzA1 VAL 218 HA -0.13 0.29 1.08 -0.75 4.13 4.62 1xmzA1 VAL 218 HB -0.03 -0.12 0.12 -0.04 2.12 2.05 1xmzA1 VAL 218 HG13 -0.02 0.00 -0.14 -0.04 0.97 0.77 1xmzA1 VAL 218 HG23 -0.02 -0.00 -0.19 -0.04 0.95 0.70 1xmzA1 GLY 219 H -0.32 0.65 0.25 -0.55 8.43 8.46 1xmzA1 GLY 219 HA2 -0.04 0.32 1.13 -0.51 4.01 4.90 1xmzA1 GLY 219 HA3 -0.47 -0.02 0.35 -0.51 4.01 3.36 1xmzA1 ARG 220 H 0.14 0.73 0.48 -0.55 8.46 9.25 1xmzA1 ARG 220 HA -0.07 0.08 0.84 -0.75 4.34 4.44 1xmzA1 ARG 220 HB2 0.08 -0.02 0.14 -0.04 1.90 2.07 1xmzA1 ARG 220 HB3 0.03 0.03 -0.24 -0.04 1.80 1.58 1xmzA1 ARG 220 HG2 0.08 0.04 -0.13 -0.04 1.67 1.61 1xmzA1 ARG 220 HG3 0.20 -0.05 -0.19 -0.04 1.67 1.60 1xmzA1 ARG 220 HD2 0.06 0.06 0.03 -0.04 3.22 3.32 1xmzA1 ARG 220 HD3 0.03 -0.02 -0.05 -0.04 3.22 3.14 1xmzA1 TYR 221 H 0.11 0.10 0.15 -0.55 8.29 8.10 1xmzA1 TYR 221 HA 0.40 0.19 0.85 -0.75 4.56 5.25 1xmzA1 TYR 221 HB2 0.13 0.00 0.04 -0.04 3.06 3.19 1xmzA1 TYR 221 HB3 0.18 -0.12 0.15 -0.04 2.98 3.15 1xmzA1 TYR 221 HD2 0.14 0.03 0.10 -0.04 7.15 7.38 1xmzA1 TYR 221 HE2 0.08 0.17 -0.01 -0.04 6.85 7.06 1xmzA1 CYS 222 H 0.41 0.20 0.09 -0.55 8.50 8.65 1xmzA1 CYS 222 HA 0.01 0.10 0.66 -0.75 4.58 4.61 1xmzA1 CYS 222 HB2 -0.01 0.03 0.07 -0.04 2.97 3.02 1xmzA1 CYS 222 HB3 0.11 0.08 0.20 -0.04 2.97 3.32 1xmzA1 ASP 223 H 0.08 0.40 0.12 -0.55 8.40 8.45 1xmzA1 ASP 223 HA 0.07 0.10 0.41 -0.75 4.63 4.45 1xmzA1 ASP 223 HB2 0.05 0.02 0.05 -0.04 2.71 2.79 1xmzA1 ASP 223 HB3 0.08 -0.01 0.04 -0.04 2.70 2.78 1xmzA1 ALA 224 H -0.00 0.04 -0.14 -0.55 8.40 7.75 1xmzA1 ALA 224 HA 0.00 0.10 0.20 -0.75 4.34 3.88 1xmzA1 ALA 224 HB3 -0.03 0.00 0.01 -0.04 1.41 1.36 1xmzA1 ALA 225 H -0.00 0.05 -0.50 -0.55 8.40 7.40 1xmzA1 ALA 225 HA -0.00 0.18 0.70 -0.75 4.34 4.46 1xmzA1 ALA 225 HB3 -0.01 -0.01 0.01 -0.04 1.41 1.35 1xmzA1 PRO 226 HA 0.03 0.11 0.50 -0.51 4.44 4.57 1xmzA1 PRO 226 HB2 0.01 0.03 -0.14 -0.04 2.28 2.14 1xmzA1 PRO 226 HB3 0.02 -0.00 0.09 -0.04 2.02 2.08 1xmzA1 PRO 226 HG2 0.01 -0.01 0.02 -0.04 2.03 2.01 1xmzA1 PRO 226 HG3 0.02 0.10 0.04 -0.04 2.03 2.14 1xmzA1 PRO 226 HD2 0.01 0.05 0.09 -0.04 3.68 3.79 1xmzA1 PRO 226 HD3 0.01 0.25 -0.33 -0.04 3.65 3.54 1xmzA1 SER 227 H 0.02 0.15 0.20 -0.55 8.46 8.29 1xmzA1 SER 227 HA 0.02 0.12 0.63 -0.75 4.49 4.51 1xmzA1 SER 227 HB2 0.05 0.21 0.14 -0.04 3.95 4.31 1xmzA1 SER 227 HB3 -0.01 0.09 0.14 -0.04 3.93 4.11 1xmzA1 LYS 228 H -0.00 0.18 0.20 -0.55 8.42 8.24 1xmzA1 LYS 228 HA -0.02 0.23 0.82 -0.75 4.32 4.59 1xmzA1 LYS 228 HB2 -0.01 -0.01 0.10 -0.04 1.87 1.91 1xmzA1 LYS 228 HB3 -0.02 0.01 0.16 -0.04 1.79 1.90 1xmzA1 LYS 228 HG2 -0.01 0.07 -0.09 -0.04 1.46 1.39 1xmzA1 LYS 228 HG3 -0.00 0.05 -0.02 -0.04 1.46 1.44 1xmzA1 LYS 228 HD2 -0.01 -0.01 0.04 -0.04 1.69 1.67 1xmzA1 LYS 228 HD3 -0.01 0.01 -0.00 -0.04 1.68 1.65 1xmzA1 LYS 228 HE2 -0.00 0.01 0.01 -0.04 2.99 2.97 1xmzA1 LYS 228 HE3 -0.01 -0.02 0.02 -0.04 2.99 2.95 1xmzA1 LEU 229 H -0.09 -0.04 -0.13 -0.55 8.37 7.57 1xmzA1 LEU 229 HA -0.12 0.34 0.96 -0.75 4.35 4.77 1xmzA1 LEU 229 HB2 -0.23 -0.06 0.05 -0.04 1.64 1.35 1xmzA1 LEU 229 HB3 -0.33 0.05 0.17 -0.04 1.64 1.49 1xmzA1 LEU 229 HG -0.03 -0.10 -0.18 -0.04 1.64 1.30 1xmzA1 LEU 229 HD13 0.08 0.01 -0.00 -0.04 0.93 0.97 1xmzA1 LEU 229 HD23 -0.04 0.05 -0.03 -0.04 0.89 0.83 1xmzA1 GLY 230 H -0.12 0.14 -0.19 -0.55 8.43 7.71 1xmzA1 GLY 230 HA2 -0.09 0.05 0.27 -0.51 4.01 3.73 1xmzA1 GLY 230 HA3 -0.17 0.17 0.54 -0.51 4.01 4.04 1xmzA1 HIS 231 H -0.19 -0.12 -0.22 -0.55 8.41 7.34 1xmzA1 HIS 231 HA -0.06 0.12 0.50 -0.75 4.63 4.43 1xmzA1 HIS 231 HB2 -0.03 -0.08 0.03 -0.04 3.26 3.13 1xmzA1 HIS 231 HB3 -0.05 0.10 0.03 -0.04 3.20 3.24 1xmzA1 HIS 231 HD2 -0.03 -0.05 -0.01 -0.04 6.97 6.83 1xmzA1 HIS 231 HE1 -0.03 0.01 -0.01 -0.04 7.75 7.67 1xmzA1 ASN 232 H -0.05 0.11 0.10 -0.55 8.53 8.14 1xmzA1 ASN 232 HA -0.23 0.15 0.34 -0.75 4.76 4.27 1xmzA1 ASN 232 HB2 -0.33 0.02 0.14 -0.04 2.88 2.67 1xmzA1 ASN 232 HB3 -1.29 0.00 0.12 -0.04 2.79 1.58 1xmzA1 ASN 232 HD21 -0.15 0.03 0.05 -0.04 7.03 6.91 1xmzA1 ASN 232 HD22 -0.29 0.03 0.07 -0.04 7.74 7.51