============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 31 rings ring int. center anis. iso. TYR 22 0.840 25.619 62.951 18.245 -99.200 -91.000 TYR 26 0.840 30.682 63.972 15.732 -99.200 -91.000 HIS 28 0.900 39.075 59.317 21.949 -99.200 -91.000 PHE 33 1.000 41.233 65.002 10.039 -99.200 -91.000 HIS 36 0.900 47.937 62.131 10.558 -99.200 -91.000 PHE 45 1.000 45.307 79.529 6.738 -99.200 -91.000 PHE 53 1.000 32.199 73.486 13.003 -99.200 -91.000 PHE 59 1.000 29.793 76.785 26.816 -99.200 -91.000 TYR 60 0.840 27.016 73.465 22.041 -99.200 -91.000 TYR 67 0.840 20.069 70.934 33.710 -99.200 -91.000 PHE 72 1.000 18.548 74.600 36.671 -99.200 -91.000 PHE 87 1.000 8.162 64.142 32.019 -99.200 -91.000 PHE 98 1.000 19.208 65.296 23.659 -99.200 -91.000 PHE 105 1.000 26.945 66.438 17.486 -99.200 -91.000 TYR 110 0.840 27.754 70.659 3.349 -99.200 -91.000 TYR 111 0.840 35.058 72.546 7.615 -99.200 -91.000 TYR 143 0.840 21.844 65.411 11.655 -99.200 -91.000 HIS 145 0.900 18.464 56.037 13.917 -99.200 -91.000 PHE 146 1.000 22.168 61.329 19.888 -99.200 -91.000 PHE 149 1.000 15.824 60.956 22.887 -99.200 -91.000 TRP 152 1.040 9.053 59.855 21.384 -99.200 -91.000 TRP6 152 1.020 10.006 59.854 23.561 -99.200 -91.000 PHE 171 1.000 15.389 69.702 2.200 -99.200 -91.000 PHE 182 1.000 15.027 63.129 9.720 -99.200 -91.000 PHE 195 1.000 9.527 61.724 27.776 -99.200 -91.000 TRP 202 1.040 13.077 57.159 20.924 -99.200 -91.000 TRP6 202 1.020 14.156 57.408 18.847 -99.200 -91.000 HIS 203 0.900 20.199 54.802 27.767 -99.200 -91.000 PHE 217 1.000 33.482 59.381 14.983 -99.200 -91.000 TRP 224 1.040 43.526 60.100 10.314 -99.200 -91.000 TRP6 224 1.020 41.594 60.699 11.462 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xlyA1 ASP 6 HA 0.00 -0.00 0.20 -0.75 4.63 4.07 1xlyA1 ASP 6 HB2 0.01 -0.14 0.14 -0.04 2.71 2.68 1xlyA1 ASP 6 HB3 0.00 -0.01 -0.02 -0.04 2.70 2.63 1xlyA1 ILE 7 H 0.02 0.11 0.12 -0.55 8.25 7.95 1xlyA1 ILE 7 HA -0.01 0.04 0.60 -0.75 4.18 4.05 1xlyA1 ILE 7 HB 0.05 -0.06 0.13 -0.04 1.89 1.98 1xlyA1 ILE 7 HG12 -0.03 -0.02 0.04 -0.04 1.49 1.44 1xlyA1 ILE 7 HG13 0.00 0.07 0.07 -0.04 1.21 1.32 1xlyA1 ILE 7 HG23 -0.18 -0.01 -0.02 -0.04 0.93 0.67 1xlyA1 ILE 7 HD13 -0.00 -0.00 -0.15 -0.04 0.88 0.68 1xlyA1 LYS 8 H -0.01 0.09 0.27 -0.55 8.42 8.22 1xlyA1 LYS 8 HA 0.05 0.25 0.97 -0.75 4.32 4.84 1xlyA1 LYS 8 HB2 0.00 -0.11 0.12 -0.04 1.87 1.84 1xlyA1 LYS 8 HB3 0.02 0.04 0.07 -0.04 1.79 1.88 1xlyA1 LYS 8 HG2 0.01 0.17 -0.04 -0.04 1.46 1.56 1xlyA1 LYS 8 HG3 0.01 -0.06 -0.01 -0.04 1.46 1.36 1xlyA1 LYS 8 HD2 0.02 0.10 -0.31 -0.04 1.69 1.46 1xlyA1 LYS 8 HD3 0.02 -0.00 -0.33 -0.04 1.68 1.32 1xlyA1 LYS 8 HE2 0.01 -0.01 -0.06 -0.04 2.99 2.88 1xlyA1 LYS 8 HE3 0.01 -0.00 -0.05 -0.04 2.99 2.90 1xlyA1 VAL 9 H 0.08 0.74 0.17 -0.55 8.24 8.67 1xlyA1 VAL 9 HA 0.16 -0.03 0.59 -0.75 4.13 4.09 1xlyA1 VAL 9 HB 0.11 -0.05 0.04 -0.04 2.12 2.18 1xlyA1 VAL 9 HG13 0.13 0.04 -0.21 -0.04 0.97 0.90 1xlyA1 VAL 9 HG23 0.05 0.02 -0.14 -0.04 0.95 0.84 1xlyA1 THR 10 H 0.06 0.01 0.19 -0.55 8.28 7.99 1xlyA1 THR 10 HA 0.02 0.26 0.84 -0.75 4.39 4.75 1xlyA1 THR 10 HB 0.01 0.08 0.21 -0.04 4.32 4.58 1xlyA1 THR 10 HG23 -0.02 0.04 -0.13 -0.04 1.22 1.06 1xlyA1 PRO 11 HA 0.03 0.17 0.62 -0.51 4.44 4.75 1xlyA1 PRO 11 HB2 0.02 0.05 0.01 -0.04 2.28 2.32 1xlyA1 PRO 11 HB3 0.02 0.10 0.11 -0.04 2.02 2.21 1xlyA1 PRO 11 HG2 0.01 0.11 0.07 -0.04 2.03 2.18 1xlyA1 PRO 11 HG3 0.01 0.08 0.03 -0.04 2.03 2.12 1xlyA1 PRO 11 HD2 0.02 0.08 0.20 -0.04 3.68 3.93 1xlyA1 PRO 11 HD3 0.01 0.14 0.24 -0.04 3.65 4.00 1xlyA1 GLY 12 H 0.03 0.11 -0.09 -0.55 8.43 7.93 1xlyA1 GLY 12 HA2 0.05 0.18 0.65 -0.51 4.01 4.38 1xlyA1 GLY 12 HA3 0.05 0.08 0.27 -0.51 4.01 3.89 1xlyA1 THR 13 H 0.08 0.22 -0.31 -0.55 8.28 7.72 1xlyA1 THR 13 HA 0.17 0.05 0.27 -0.75 4.39 4.13 1xlyA1 THR 13 HB 0.12 0.14 0.07 -0.04 4.32 4.60 1xlyA1 THR 13 HG23 0.28 0.02 -0.08 -0.04 1.22 1.40 1xlyA1 SER 14 H 0.08 0.22 -0.21 -0.55 8.46 8.01 1xlyA1 SER 14 HA 0.10 0.09 0.32 -0.75 4.49 4.25 1xlyA1 SER 14 HB2 0.06 -0.10 0.00 -0.04 3.95 3.88 1xlyA1 SER 14 HB3 0.06 0.09 0.02 -0.04 3.93 4.06 1xlyA1 GLU 15 H 0.08 0.15 -0.33 -0.55 8.60 7.96 1xlyA1 GLU 15 HA 0.08 0.05 0.42 -0.75 4.29 4.09 1xlyA1 GLU 15 HB2 0.06 -0.00 0.10 -0.04 2.09 2.20 1xlyA1 GLU 15 HB3 0.07 0.19 0.12 -0.04 1.99 2.32 1xlyA1 GLU 15 HG2 0.06 -0.01 -0.21 -0.04 2.34 2.14 1xlyA1 GLU 15 HG3 0.05 -0.01 0.04 -0.04 2.34 2.39 1xlyA1 LEU 16 H 0.13 0.34 -0.16 -0.55 8.37 8.13 1xlyA1 LEU 16 HA 0.14 0.04 0.36 -0.75 4.35 4.13 1xlyA1 LEU 16 HB2 0.18 -0.03 0.05 -0.04 1.64 1.80 1xlyA1 LEU 16 HB3 0.22 0.07 0.15 -0.04 1.64 2.04 1xlyA1 LEU 16 HG 0.32 0.02 -0.28 -0.04 1.64 1.66 1xlyA1 LEU 16 HD13 0.27 -0.01 0.00 -0.04 0.93 1.15 1xlyA1 LEU 16 HD23 0.50 -0.01 -0.07 -0.04 0.89 1.26 1xlyA1 VAL 17 H 0.15 0.58 -0.11 -0.55 8.24 8.32 1xlyA1 VAL 17 HA 0.16 0.00 0.37 -0.75 4.13 3.91 1xlyA1 VAL 17 HB 0.15 0.10 0.15 -0.04 2.12 2.48 1xlyA1 VAL 17 HG13 0.22 0.00 -0.07 -0.04 0.97 1.08 1xlyA1 VAL 17 HG23 0.07 0.02 -0.05 -0.04 0.95 0.94 1xlyA1 GLU 18 H 0.14 0.44 -0.17 -0.55 8.60 8.47 1xlyA1 GLU 18 HA 0.18 0.06 0.48 -0.75 4.29 4.26 1xlyA1 GLU 18 HB2 0.11 0.04 0.15 -0.04 2.09 2.34 1xlyA1 GLU 18 HB3 0.12 0.02 0.08 -0.04 1.99 2.17 1xlyA1 GLU 18 HG2 0.17 -0.04 0.04 -0.04 2.34 2.46 1xlyA1 GLU 18 HG3 0.12 0.42 0.16 -0.04 2.34 3.00 1xlyA1 GLN 19 H 0.14 0.54 -0.13 -0.55 8.47 8.46 1xlyA1 GLN 19 HA 0.16 0.03 0.55 -0.75 4.36 4.34 1xlyA1 GLN 19 HB2 0.11 0.12 0.17 -0.04 2.15 2.50 1xlyA1 GLN 19 HB3 0.06 -0.05 0.01 -0.04 2.02 2.00 1xlyA1 GLN 19 HG2 0.03 -0.03 0.03 -0.04 2.40 2.39 1xlyA1 GLN 19 HG3 0.08 0.03 0.07 -0.04 2.39 2.52 1xlyA1 GLN 19 HE21 -0.00 -0.04 -0.04 -0.04 6.97 6.84 1xlyA1 GLN 19 HE22 0.01 0.00 -0.02 -0.04 7.69 7.64 1xlyA1 ILE 20 H 0.22 0.56 -0.08 -0.55 8.25 8.40 1xlyA1 ILE 20 HA 0.30 0.02 0.61 -0.75 4.18 4.37 1xlyA1 ILE 20 HB 0.24 0.10 0.18 -0.04 1.89 2.37 1xlyA1 ILE 20 HG12 0.42 -0.04 0.02 -0.04 1.49 1.85 1xlyA1 ILE 20 HG13 0.29 0.09 0.05 -0.04 1.21 1.59 1xlyA1 ILE 20 HG23 0.26 -0.02 -0.10 -0.04 0.93 1.04 1xlyA1 ILE 20 HD13 0.37 -0.03 -0.09 -0.04 0.88 1.09 1xlyA1 LEU 21 H 0.24 0.66 -0.03 -0.55 8.37 8.69 1xlyA1 LEU 21 HA 0.33 -0.02 0.42 -0.75 4.35 4.32 1xlyA1 LEU 21 HB2 0.18 0.10 0.16 -0.04 1.64 2.04 1xlyA1 LEU 21 HB3 0.13 -0.01 0.06 -0.04 1.64 1.77 1xlyA1 LEU 21 HG 0.16 0.03 0.09 -0.04 1.64 1.88 1xlyA1 LEU 21 HD13 0.04 0.01 0.01 -0.04 0.93 0.94 1xlyA1 LEU 21 HD23 0.09 -0.02 0.05 -0.04 0.89 0.97 1xlyA1 ALA 22 H 0.20 0.43 -0.33 -0.55 8.40 8.15 1xlyA1 ALA 22 HA 0.13 0.02 0.48 -0.75 4.34 4.22 1xlyA1 ALA 22 HB3 0.15 0.03 0.09 -0.04 1.41 1.65 1xlyA1 LEU 23 H 0.24 0.45 -0.15 -0.55 8.37 8.36 1xlyA1 LEU 23 HA 0.14 0.03 0.65 -0.75 4.35 4.42 1xlyA1 LEU 23 HB2 0.34 0.16 0.12 -0.04 1.64 2.22 1xlyA1 LEU 23 HB3 0.22 -0.08 -0.06 -0.04 1.64 1.68 1xlyA1 LEU 23 HG 0.14 0.21 0.16 -0.04 1.64 2.10 1xlyA1 LEU 23 HD13 -0.18 -0.03 0.03 -0.04 0.93 0.71 1xlyA1 LEU 23 HD23 -0.34 -0.02 0.03 -0.04 0.89 0.51 1xlyA1 LEU 24 H 0.31 0.37 -0.14 -0.55 8.37 8.36 1xlyA1 LEU 24 HA 0.07 -0.02 0.53 -0.75 4.35 4.18 1xlyA1 LEU 24 HB2 -0.60 0.00 0.10 -0.04 1.64 1.10 1xlyA1 LEU 24 HB3 -0.05 0.17 0.15 -0.04 1.64 1.86 1xlyA1 LEU 24 HG -0.14 0.00 -0.19 -0.04 1.64 1.27 1xlyA1 LEU 24 HD13 -0.24 -0.03 0.03 -0.04 0.93 0.65 1xlyA1 LEU 24 HD23 -0.51 0.01 -0.08 -0.04 0.89 0.27 1xlyA1 SER 25 H 0.10 0.68 -0.04 -0.55 8.46 8.65 1xlyA1 SER 25 HA 0.06 -0.01 0.51 -0.75 4.49 4.30 1xlyA1 SER 25 HB2 0.08 0.06 0.13 -0.04 3.95 4.17 1xlyA1 SER 25 HB3 0.10 0.12 0.20 -0.04 3.93 4.31 1xlyA1 ARG 26 H 0.13 0.50 -0.26 -0.55 8.46 8.28 1xlyA1 ARG 26 HA 0.11 -0.02 0.35 -0.75 4.34 4.03 1xlyA1 ARG 26 HB2 0.10 0.01 0.11 -0.04 1.90 2.08 1xlyA1 ARG 26 HB3 0.13 0.17 0.20 -0.04 1.80 2.26 1xlyA1 ARG 26 HG2 0.10 -0.01 -0.18 -0.04 1.67 1.54 1xlyA1 ARG 26 HG3 0.09 -0.06 0.02 -0.04 1.67 1.68 1xlyA1 ARG 26 HD2 0.05 0.00 -0.00 -0.04 3.22 3.23 1xlyA1 ARG 26 HD3 0.03 -0.00 -0.00 -0.04 3.22 3.20 1xlyA1 TYR 27 H 0.20 0.51 -0.09 -0.55 8.29 8.35 1xlyA1 TYR 27 HA -0.00 0.00 0.54 -0.75 4.56 4.34 1xlyA1 TYR 27 HB2 -0.44 0.07 0.16 -0.04 3.06 2.81 1xlyA1 TYR 27 HB3 -0.28 0.11 0.20 -0.04 2.98 2.97 1xlyA1 TYR 27 HD2 -0.83 -0.01 0.04 -0.04 7.15 6.32 1xlyA1 TYR 27 HE2 -0.57 -0.02 -0.04 -0.04 6.85 6.18 1xlyA1 LEU 28 H 0.12 0.67 -0.07 -0.55 8.37 8.55 1xlyA1 LEU 28 HA 0.14 -0.04 0.33 -0.75 4.35 4.02 1xlyA1 LEU 28 HB2 0.07 0.11 0.18 -0.04 1.64 1.96 1xlyA1 LEU 28 HB3 0.04 -0.01 -0.01 -0.04 1.64 1.62 1xlyA1 LEU 28 HG 0.03 0.08 0.04 -0.04 1.64 1.75 1xlyA1 LEU 28 HD13 0.02 -0.02 -0.20 -0.04 0.93 0.69 1xlyA1 LEU 28 HD23 -0.10 -0.02 0.04 -0.04 0.89 0.77 1xlyA1 SER 29 H 0.14 0.85 -0.00 -0.55 8.46 8.90 1xlyA1 SER 29 HA 0.13 -0.04 0.44 -0.75 4.49 4.27 1xlyA1 SER 29 HB2 0.11 0.05 0.08 -0.04 3.95 4.15 1xlyA1 SER 29 HB3 0.09 -0.06 0.04 -0.04 3.93 3.96 1xlyA1 SER 30 H 0.25 0.54 -0.24 -0.55 8.46 8.45 1xlyA1 SER 30 HA 0.24 0.02 0.49 -0.75 4.49 4.49 1xlyA1 SER 30 HB2 0.50 0.09 0.09 -0.04 3.95 4.58 1xlyA1 SER 30 HB3 0.41 -0.10 -0.03 -0.04 3.93 4.18 1xlyA1 TYR 31 H 0.66 0.46 -0.04 -0.55 8.29 8.82 1xlyA1 TYR 31 HA 0.04 0.00 0.63 -0.75 4.56 4.49 1xlyA1 TYR 31 HB2 0.21 0.21 0.19 -0.04 3.06 3.63 1xlyA1 TYR 31 HB3 0.12 -0.04 -0.07 -0.04 2.98 2.94 1xlyA1 TYR 31 HD2 0.25 0.06 0.01 -0.04 7.15 7.43 1xlyA1 TYR 31 HE2 0.27 -0.02 -0.03 -0.04 6.85 7.03 1xlyA1 ILE 32 H 0.25 0.60 -0.11 -0.55 8.25 8.44 1xlyA1 ILE 32 HA 0.12 -0.03 0.31 -0.75 4.18 3.83 1xlyA1 ILE 32 HB 0.14 0.11 0.20 -0.04 1.89 2.30 1xlyA1 ILE 32 HG12 0.07 -0.02 -0.01 -0.04 1.49 1.48 1xlyA1 ILE 32 HG13 0.10 0.06 -0.00 -0.04 1.21 1.33 1xlyA1 ILE 32 HG23 0.09 -0.01 -0.07 -0.04 0.93 0.89 1xlyA1 ILE 32 HD13 0.06 -0.01 -0.31 -0.04 0.88 0.59 1xlyA1 HIS 33 H 0.24 0.55 -0.23 -0.55 8.41 8.43 1xlyA1 HIS 33 HA 0.07 -0.01 0.33 -0.75 4.63 4.26 1xlyA1 HIS 33 HB2 0.09 0.10 0.15 -0.04 3.26 3.57 1xlyA1 HIS 33 HB3 0.10 0.10 0.17 -0.04 3.20 3.52 1xlyA1 HIS 33 HD2 0.08 0.01 -0.10 -0.04 6.97 6.91 1xlyA1 HIS 33 HE1 0.05 -0.01 -0.01 -0.04 7.75 7.73 1xlyA1 VAL 34 H 0.02 0.47 -0.03 -0.55 8.24 8.16 1xlyA1 VAL 34 HA -0.04 0.09 0.55 -0.75 4.13 3.98 1xlyA1 VAL 34 HB -0.48 0.03 0.12 -0.04 2.12 1.75 1xlyA1 VAL 34 HG13 -0.90 -0.00 -0.05 -0.04 0.97 -0.02 1xlyA1 VAL 34 HG23 -0.14 -0.01 0.04 -0.04 0.95 0.79 1xlyA1 LEU 35 H -0.02 0.80 -0.10 -0.55 8.37 8.51 1xlyA1 LEU 35 HA 0.07 0.02 0.56 -0.75 4.35 4.25 1xlyA1 LEU 35 HB2 0.07 0.17 0.09 -0.04 1.64 1.92 1xlyA1 LEU 35 HB3 0.08 -0.07 -0.06 -0.04 1.64 1.55 1xlyA1 LEU 35 HG -0.04 0.02 0.04 -0.04 1.64 1.63 1xlyA1 LEU 35 HD13 0.17 -0.02 -0.08 -0.04 0.93 0.95 1xlyA1 LEU 35 HD23 0.04 -0.01 -0.03 -0.04 0.89 0.85 1xlyA1 ASN 36 H 0.04 0.80 -0.04 -0.55 8.53 8.78 1xlyA1 ASN 36 HA 0.02 -0.04 0.47 -0.75 4.76 4.45 1xlyA1 ASN 36 HB2 -0.00 0.17 0.20 -0.04 2.88 3.20 1xlyA1 ASN 36 HB3 -0.00 -0.04 -0.05 -0.04 2.79 2.65 1xlyA1 ASN 36 HD21 0.06 -0.06 -0.06 -0.04 7.03 6.92 1xlyA1 ASN 36 HD22 0.06 -0.01 -0.06 -0.04 7.74 7.69 1xlyA1 LYS 37 H 0.01 0.41 -0.24 -0.55 8.42 8.04 1xlyA1 LYS 37 HA 0.05 0.02 0.49 -0.75 4.32 4.12 1xlyA1 LYS 37 HB2 0.20 0.11 0.19 -0.04 1.87 2.33 1xlyA1 LYS 37 HB3 0.27 0.03 0.00 -0.04 1.79 2.05 1xlyA1 LYS 37 HG2 -0.02 -0.04 0.05 -0.04 1.46 1.41 1xlyA1 LYS 37 HG3 -0.16 0.07 0.11 -0.04 1.46 1.43 1xlyA1 LYS 37 HD2 -0.08 -0.01 0.01 -0.04 1.69 1.57 1xlyA1 LYS 37 HD3 0.02 0.02 0.02 -0.04 1.68 1.70 1xlyA1 LYS 37 HE2 -0.07 -0.01 -0.01 -0.04 2.99 2.86 1xlyA1 LYS 37 HE3 -0.67 -0.02 -0.02 -0.04 2.99 2.24 1xlyA1 PHE 38 H 0.19 0.58 0.02 -0.55 8.34 8.58 1xlyA1 PHE 38 HA -0.75 0.06 0.63 -0.75 4.62 3.82 1xlyA1 PHE 38 HB2 -0.54 0.06 0.12 -0.04 3.15 2.75 1xlyA1 PHE 38 HB3 -0.27 -0.00 0.12 -0.04 3.06 2.87 1xlyA1 PHE 38 HD2 -1.42 -0.01 -0.02 -0.04 7.28 5.79 1xlyA1 PHE 38 HE2 -0.39 -0.01 -0.02 -0.04 7.38 6.92 1xlyA1 PHE 38 HZ -0.18 0.04 0.01 -0.04 7.32 7.14 1xlyA1 ILE 39 H -0.04 0.75 -0.09 -0.55 8.25 8.31 1xlyA1 ILE 39 HA -0.31 -0.03 0.48 -0.75 4.18 3.57 1xlyA1 ILE 39 HB -0.04 0.14 0.15 -0.04 1.89 2.10 1xlyA1 ILE 39 HG12 -0.05 -0.03 0.01 -0.04 1.49 1.37 1xlyA1 ILE 39 HG13 -0.02 -0.01 0.01 -0.04 1.21 1.15 1xlyA1 ILE 39 HG23 -0.07 -0.02 -0.12 -0.04 0.93 0.68 1xlyA1 ILE 39 HD13 0.03 -0.01 -0.25 -0.04 0.88 0.61 1xlyA1 SER 40 H -0.05 0.53 -0.26 -0.55 8.46 8.13 1xlyA1 SER 40 HA -0.06 -0.01 0.37 -0.75 4.49 4.03 1xlyA1 SER 40 HB2 -0.01 0.03 0.15 -0.04 3.95 4.08 1xlyA1 SER 40 HB3 0.02 0.15 0.22 -0.04 3.93 4.27 1xlyA1 HIS 41 H -0.01 0.56 -0.07 -0.55 8.41 8.35 1xlyA1 HIS 41 HA -0.07 -0.00 0.40 -0.75 4.63 4.20 1xlyA1 HIS 41 HB2 -0.03 0.13 0.16 -0.04 3.26 3.49 1xlyA1 HIS 41 HB3 -0.43 0.10 0.11 -0.04 3.20 2.94 1xlyA1 HIS 41 HD2 -0.29 0.01 -0.08 -0.04 6.97 6.56 1xlyA1 HIS 41 HE1 0.08 -0.03 0.03 -0.04 7.75 7.79 1xlyA1 LEU 42 H -0.37 0.46 -0.37 -0.55 8.37 7.55 1xlyA1 LEU 42 HA -0.42 -0.04 0.31 -0.75 4.35 3.44 1xlyA1 LEU 42 HB2 -0.46 0.13 0.18 -0.04 1.64 1.45 1xlyA1 LEU 42 HB3 -0.37 -0.09 0.10 -0.04 1.64 1.24 1xlyA1 LEU 42 HG -1.65 0.17 0.01 -0.04 1.64 0.12 1xlyA1 LEU 42 HD13 -0.74 -0.03 -0.06 -0.04 0.93 0.06 1xlyA1 LEU 42 HD23 -0.47 -0.02 -0.00 -0.04 0.89 0.35 1xlyA1 ARG 43 H -0.18 0.55 -0.58 -0.55 8.46 7.69 1xlyA1 ARG 43 HA -0.14 -0.01 0.28 -0.75 4.34 3.71 1xlyA1 ARG 43 HB2 -0.08 -0.11 0.08 -0.04 1.90 1.74 1xlyA1 ARG 43 HB3 -0.09 0.05 0.15 -0.04 1.80 1.86 1xlyA1 ARG 43 HG2 -0.11 0.08 0.02 -0.04 1.67 1.63 1xlyA1 ARG 43 HG3 -0.08 -0.11 -0.25 -0.04 1.67 1.20 1xlyA1 ARG 43 HD2 -0.04 -0.11 0.02 -0.04 3.22 3.04 1xlyA1 ARG 43 HD3 -0.04 0.13 0.09 -0.04 3.22 3.36 1xlyA1 ARG 44 H -0.24 0.58 -0.35 -0.55 8.46 7.89 1xlyA1 ARG 44 HA -0.12 0.08 0.57 -0.75 4.34 4.12 1xlyA1 ARG 44 HB2 -0.28 0.05 -0.00 -0.04 1.90 1.63 1xlyA1 ARG 44 HB3 -0.12 -0.09 0.13 -0.04 1.80 1.67 1xlyA1 ARG 44 HG2 -0.09 -0.06 0.01 -0.04 1.67 1.49 1xlyA1 ARG 44 HG3 -0.17 0.16 0.10 -0.04 1.67 1.71 1xlyA1 ARG 44 HD2 -0.17 0.05 0.06 -0.04 3.22 3.11 1xlyA1 ARG 44 HD3 -0.07 -0.06 0.03 -0.04 3.22 3.08 1xlyA1 VAL 45 H -0.21 0.49 -0.34 -0.55 8.24 7.64 1xlyA1 VAL 45 HA -0.12 0.09 0.76 -0.75 4.13 4.10 1xlyA1 VAL 45 HB -0.20 0.05 0.16 -0.04 2.12 2.08 1xlyA1 VAL 45 HG13 -0.10 -0.06 -0.09 -0.04 0.97 0.68 1xlyA1 VAL 45 HG23 -0.22 0.04 -0.07 -0.04 0.95 0.65 1xlyA1 ALA 46 H -0.10 0.20 0.15 -0.55 8.40 8.11 1xlyA1 ALA 46 HA -0.13 0.16 0.09 -0.75 4.34 3.71 1xlyA1 ALA 46 HB3 -0.08 0.02 0.10 -0.04 1.41 1.41 1xlyA1 THR 47 H -0.10 0.10 -0.21 -0.55 8.28 7.53 1xlyA1 THR 47 HA -0.13 0.12 0.47 -0.75 4.39 4.10 1xlyA1 THR 47 HB -0.06 0.02 0.12 -0.04 4.32 4.36 1xlyA1 THR 47 HG23 -0.06 0.01 0.03 -0.04 1.22 1.15 1xlyA1 LEU 48 H -0.16 0.48 -0.43 -0.55 8.37 7.71 1xlyA1 LEU 48 HA -0.11 0.17 1.02 -0.75 4.35 4.68 1xlyA1 LEU 48 HB2 -0.18 0.18 0.05 -0.04 1.64 1.65 1xlyA1 LEU 48 HB3 -0.13 -0.09 0.16 -0.04 1.64 1.54 1xlyA1 LEU 48 HG -0.10 -0.08 -0.21 -0.04 1.64 1.21 1xlyA1 LEU 48 HD13 -0.10 0.02 -0.01 -0.04 0.93 0.79 1xlyA1 LEU 48 HD23 -0.04 0.03 -0.05 -0.04 0.89 0.78 1xlyA1 ARG 49 H -0.31 0.33 -0.19 -0.55 8.46 7.74 1xlyA1 ARG 49 HA -0.23 0.14 0.42 -0.75 4.34 3.91 1xlyA1 ARG 49 HB2 -0.92 -0.04 0.10 -0.04 1.90 1.00 1xlyA1 ARG 49 HB3 -0.94 -0.03 -0.16 -0.04 1.80 0.63 1xlyA1 ARG 49 HG2 -0.23 -0.02 0.07 -0.04 1.67 1.44 1xlyA1 ARG 49 HG3 -0.28 0.22 0.17 -0.04 1.67 1.74 1xlyA1 ARG 49 HD2 -0.23 -0.05 0.01 -0.04 3.22 2.91 1xlyA1 ARG 49 HD3 -0.18 0.01 0.06 -0.04 3.22 3.07 1xlyA1 PHE 50 H -0.47 0.15 -0.22 -0.55 8.34 7.25 1xlyA1 PHE 50 HA -0.01 0.15 0.69 -0.75 4.62 4.69 1xlyA1 PHE 50 HB2 0.01 0.04 0.04 -0.04 3.15 3.20 1xlyA1 PHE 50 HB3 0.00 0.01 0.06 -0.04 3.06 3.10 1xlyA1 PHE 50 HD2 -0.01 0.03 -0.07 -0.04 7.28 7.19 1xlyA1 PHE 50 HE2 -0.02 0.03 -0.03 -0.04 7.38 7.33 1xlyA1 PHE 50 HZ -0.02 0.03 -0.01 -0.04 7.32 7.28 1xlyA1 GLU 51 H 0.04 0.14 -0.11 -0.55 8.60 8.13 1xlyA1 GLU 51 HA 0.25 0.03 0.49 -0.75 4.29 4.31 1xlyA1 GLU 51 HB2 -0.00 0.16 0.13 -0.04 2.09 2.34 1xlyA1 GLU 51 HB3 0.11 0.02 0.02 -0.04 1.99 2.09 1xlyA1 GLU 51 HG2 0.04 0.04 0.04 -0.04 2.34 2.42 1xlyA1 GLU 51 HG3 0.18 -0.03 0.03 -0.04 2.34 2.48 1xlyA1 ARG 52 H -0.04 0.46 -0.32 -0.55 8.46 8.01 1xlyA1 ARG 52 HA -0.07 0.02 0.43 -0.75 4.34 3.96 1xlyA1 ARG 52 HB2 -0.18 0.07 0.08 -0.04 1.90 1.83 1xlyA1 ARG 52 HB3 -0.10 0.17 0.15 -0.04 1.80 1.97 1xlyA1 ARG 52 HG2 -0.08 -0.06 -0.17 -0.04 1.67 1.32 1xlyA1 ARG 52 HG3 -0.15 -0.06 0.06 -0.04 1.67 1.48 1xlyA1 ARG 52 HD2 -0.20 0.00 -0.23 -0.04 3.22 2.75 1xlyA1 ARG 52 HD3 -0.12 0.00 -0.09 -0.04 3.22 2.97 1xlyA1 THR 53 H 0.04 0.31 -0.19 -0.55 8.28 7.89 1xlyA1 THR 53 HA 0.01 0.04 0.39 -0.75 4.39 4.08 1xlyA1 THR 53 HB 0.02 -0.05 0.05 -0.04 4.32 4.31 1xlyA1 THR 53 HG23 0.05 0.06 0.06 -0.04 1.22 1.35 1xlyA1 THR 54 H 0.07 0.50 -0.10 -0.55 8.28 8.20 1xlyA1 THR 54 HA -0.05 0.04 0.80 -0.75 4.39 4.42 1xlyA1 THR 54 HB 0.08 0.13 0.15 -0.04 4.32 4.64 1xlyA1 THR 54 HG23 -0.32 -0.03 -0.05 -0.04 1.22 0.79 1xlyA1 LEU 55 H 0.13 0.62 -0.11 -0.55 8.37 8.46 1xlyA1 LEU 55 HA 0.29 -0.04 0.39 -0.75 4.35 4.24 1xlyA1 LEU 55 HB2 0.07 0.20 0.16 -0.04 1.64 2.03 1xlyA1 LEU 55 HB3 0.12 -0.06 -0.04 -0.04 1.64 1.62 1xlyA1 LEU 55 HG 0.33 0.10 0.05 -0.04 1.64 2.07 1xlyA1 LEU 55 HD13 0.18 -0.00 -0.06 -0.04 0.93 1.00 1xlyA1 LEU 55 HD23 0.26 -0.03 -0.02 -0.04 0.89 1.06 1xlyA1 ILE 56 H 0.04 0.66 -0.07 -0.55 8.25 8.33 1xlyA1 ILE 56 HA 0.03 0.01 0.60 -0.75 4.18 4.06 1xlyA1 ILE 56 HB -0.00 0.08 0.18 -0.04 1.89 2.11 1xlyA1 ILE 56 HG12 -0.01 -0.04 0.02 -0.04 1.49 1.41 1xlyA1 ILE 56 HG13 -0.01 0.14 0.04 -0.04 1.21 1.33 1xlyA1 ILE 56 HG23 -0.02 -0.02 -0.09 -0.04 0.93 0.77 1xlyA1 ILE 56 HD13 -0.03 -0.01 -0.08 -0.04 0.88 0.72 1xlyA1 LYS 57 H -0.03 0.60 -0.13 -0.55 8.42 8.31 1xlyA1 LYS 57 HA -0.10 -0.02 0.47 -0.75 4.32 3.91 1xlyA1 LYS 57 HB2 -0.12 0.03 0.15 -0.04 1.87 1.88 1xlyA1 LYS 57 HB3 -0.21 0.15 0.19 -0.04 1.79 1.88 1xlyA1 LYS 57 HG2 -0.27 -0.02 -0.00 -0.04 1.46 1.12 1xlyA1 LYS 57 HG3 -0.33 -0.04 -0.17 -0.04 1.46 0.88 1xlyA1 LYS 57 HD2 -0.14 -0.03 0.06 -0.04 1.69 1.54 1xlyA1 LYS 57 HD3 -0.13 0.01 0.02 -0.04 1.68 1.54 1xlyA1 LYS 57 HE2 -0.16 0.00 -0.01 -0.04 2.99 2.79 1xlyA1 LYS 57 HE3 -0.20 -0.02 -0.02 -0.04 2.99 2.71 1xlyA1 PHE 58 H 0.10 0.47 -0.12 -0.55 8.34 8.24 1xlyA1 PHE 58 HA -0.11 -0.00 0.48 -0.75 4.62 4.24 1xlyA1 PHE 58 HB2 -0.02 0.16 0.23 -0.04 3.15 3.49 1xlyA1 PHE 58 HB3 -0.03 -0.06 -0.04 -0.04 3.06 2.90 1xlyA1 PHE 58 HD2 -0.12 0.06 -0.01 -0.04 7.28 7.17 1xlyA1 PHE 58 HE2 -0.24 -0.01 -0.02 -0.04 7.38 7.07 1xlyA1 PHE 58 HZ -0.07 -0.01 -0.10 -0.04 7.32 7.10 1xlyA1 VAL 59 H 0.12 0.78 -0.02 -0.55 8.24 8.58 1xlyA1 VAL 59 HA 0.06 -0.02 0.55 -0.75 4.13 3.97 1xlyA1 VAL 59 HB 0.05 -0.06 0.03 -0.04 2.12 2.10 1xlyA1 VAL 59 HG13 0.09 0.07 -0.03 -0.04 0.97 1.06 1xlyA1 VAL 59 HG23 0.03 0.01 0.03 -0.04 0.95 0.98 1xlyA1 LYS 60 H -0.02 0.71 -0.13 -0.55 8.42 8.43 1xlyA1 LYS 60 HA -0.01 -0.01 0.48 -0.75 4.32 4.03 1xlyA1 LYS 60 HB2 -0.07 0.17 0.15 -0.04 1.87 2.08 1xlyA1 LYS 60 HB3 -0.06 -0.07 0.02 -0.04 1.79 1.64 1xlyA1 LYS 60 HG2 -0.02 -0.06 0.04 -0.04 1.46 1.38 1xlyA1 LYS 60 HG3 -0.02 0.08 0.06 -0.04 1.46 1.54 1xlyA1 LYS 60 HD2 -0.05 0.02 -0.13 -0.04 1.69 1.49 1xlyA1 LYS 60 HD3 -0.05 -0.03 -0.02 -0.04 1.68 1.54 1xlyA1 LYS 60 HE2 -0.02 -0.02 -0.02 -0.04 2.99 2.89 1xlyA1 LYS 60 HE3 -0.02 0.00 -0.03 -0.04 2.99 2.90 1xlyA1 LYS 61 H -0.11 0.47 -0.24 -0.55 8.42 7.99 1xlyA1 LYS 61 HA -0.19 0.03 0.56 -0.75 4.32 3.97 1xlyA1 LYS 61 HB2 -0.23 0.05 0.14 -0.04 1.87 1.79 1xlyA1 LYS 61 HB3 -0.21 0.11 0.21 -0.04 1.79 1.86 1xlyA1 LYS 61 HG2 -0.31 -0.02 -0.00 -0.04 1.46 1.09 1xlyA1 LYS 61 HG3 -1.04 -0.06 -0.13 -0.04 1.46 0.19 1xlyA1 LYS 61 HD2 -0.10 -0.01 0.00 -0.04 1.69 1.54 1xlyA1 LYS 61 HD3 -0.23 -0.02 0.05 -0.04 1.68 1.44 1xlyA1 LYS 61 HE2 -0.21 0.06 0.02 -0.04 2.99 2.82 1xlyA1 LYS 61 HE3 -0.12 -0.02 -0.00 -0.04 2.99 2.82 1xlyA1 LEU 62 H -0.14 0.56 0.01 -0.55 8.37 8.25 1xlyA1 LEU 62 HA -0.28 -0.01 0.42 -0.75 4.35 3.73 1xlyA1 LEU 62 HB2 -0.03 0.12 0.13 -0.04 1.64 1.82 1xlyA1 LEU 62 HB3 -0.07 -0.04 0.03 -0.04 1.64 1.52 1xlyA1 LEU 62 HG -0.05 0.20 -0.02 -0.04 1.64 1.73 1xlyA1 LEU 62 HD13 0.01 -0.01 -0.06 -0.04 0.93 0.83 1xlyA1 LEU 62 HD23 -0.45 -0.04 -0.00 -0.04 0.89 0.37 1xlyA1 ARG 63 H -0.03 0.68 -0.14 -0.55 8.46 8.43 1xlyA1 ARG 63 HA 0.02 -0.01 0.49 -0.75 4.34 4.09 1xlyA1 ARG 63 HB2 0.02 0.13 0.16 -0.04 1.90 2.17 1xlyA1 ARG 63 HB3 0.04 -0.04 -0.11 -0.04 1.80 1.66 1xlyA1 ARG 63 HG2 0.04 -0.06 0.03 -0.04 1.67 1.65 1xlyA1 ARG 63 HG3 0.03 0.08 0.04 -0.04 1.67 1.79 1xlyA1 ARG 63 HD2 0.03 0.01 -0.03 -0.04 3.22 3.19 1xlyA1 ARG 63 HD3 0.04 -0.03 -0.02 -0.04 3.22 3.17 1xlyA1 PHE 64 H 0.06 0.59 -0.17 -0.55 8.34 8.27 1xlyA1 PHE 64 HA -0.01 0.00 0.67 -0.75 4.62 4.53 1xlyA1 PHE 64 HB2 -0.07 0.01 0.14 -0.04 3.15 3.19 1xlyA1 PHE 64 HB3 -0.18 0.12 0.22 -0.04 3.06 3.19 1xlyA1 PHE 64 HD2 0.03 0.02 -0.02 -0.04 7.28 7.26 1xlyA1 PHE 64 HE2 0.07 -0.01 -0.04 -0.04 7.38 7.36 1xlyA1 PHE 64 HZ 0.04 -0.00 -0.03 -0.04 7.32 7.28 1xlyA1 TYR 65 H -0.14 0.70 0.04 -0.55 8.29 8.33 1xlyA1 TYR 65 HA -0.33 0.01 0.57 -0.75 4.56 4.05 1xlyA1 TYR 65 HB2 -0.11 0.11 0.16 -0.04 3.06 3.17 1xlyA1 TYR 65 HB3 -0.13 -0.07 -0.02 -0.04 2.98 2.72 1xlyA1 TYR 65 HD2 -0.12 -0.04 -0.01 -0.04 7.15 6.95 1xlyA1 TYR 65 HE2 0.01 -0.02 -0.02 -0.04 6.85 6.77 1xlyA1 ASN 66 H 0.02 0.62 -0.13 -0.55 8.53 8.49 1xlyA1 ASN 66 HA 0.01 -0.02 0.48 -0.75 4.76 4.48 1xlyA1 ASN 66 HB2 0.04 0.04 0.10 -0.04 2.88 3.01 1xlyA1 ASN 66 HB3 0.02 0.07 0.14 -0.04 2.79 2.98 1xlyA1 ASN 66 HD21 0.06 -0.02 -0.05 -0.04 7.03 6.98 1xlyA1 ASN 66 HD22 0.05 0.03 -0.07 -0.04 7.74 7.71 1xlyA1 ASP 67 H -0.03 0.76 -0.01 -0.55 8.40 8.57 1xlyA1 ASP 67 HA -0.00 -0.00 0.51 -0.75 4.63 4.38 1xlyA1 ASP 67 HB2 -0.07 0.13 0.22 -0.04 2.71 2.95 1xlyA1 ASP 67 HB3 -0.01 -0.06 0.03 -0.04 2.70 2.62 1xlyA1 SER 68 H -0.28 0.57 -0.21 -0.55 8.46 8.00 1xlyA1 SER 68 HA -0.12 0.01 0.35 -0.75 4.49 3.98 1xlyA1 SER 68 HB2 -0.26 0.08 0.15 -0.04 3.95 3.87 1xlyA1 SER 68 HB3 -0.20 -0.07 -0.02 -0.04 3.93 3.59 1xlyA1 VAL 69 H -0.08 0.66 0.02 -0.55 8.24 8.29 1xlyA1 VAL 69 HA -0.02 -0.01 0.63 -0.75 4.13 3.97 1xlyA1 VAL 69 HB -0.01 0.12 0.22 -0.04 2.12 2.41 1xlyA1 VAL 69 HG13 0.04 -0.03 -0.05 -0.04 0.97 0.89 1xlyA1 VAL 69 HG23 -0.10 -0.01 0.06 -0.04 0.95 0.86 1xlyA1 LEU 70 H 0.02 0.54 -0.24 -0.55 8.37 8.14 1xlyA1 LEU 70 HA 0.08 0.03 0.39 -0.75 4.35 4.09 1xlyA1 LEU 70 HB2 0.03 0.12 0.09 -0.04 1.64 1.84 1xlyA1 LEU 70 HB3 0.05 -0.06 0.04 -0.04 1.64 1.63 1xlyA1 LEU 70 HG 0.05 0.10 0.05 -0.04 1.64 1.80 1xlyA1 LEU 70 HD13 0.05 -0.02 -0.04 -0.04 0.93 0.87 1xlyA1 LEU 70 HD23 0.07 -0.02 -0.02 -0.04 0.89 0.88 1xlyA1 SER 71 H 0.05 0.31 -0.47 -0.55 8.46 7.80 1xlyA1 SER 71 HA 0.06 0.11 0.87 -0.75 4.49 4.78 1xlyA1 SER 71 HB2 0.05 0.10 0.09 -0.04 3.95 4.15 1xlyA1 SER 71 HB3 0.07 -0.12 0.09 -0.04 3.93 3.93 1xlyA1 TYR 72 H 0.20 0.37 -0.25 -0.55 8.29 8.06 1xlyA1 TYR 72 HA 0.09 -0.00 0.45 -0.75 4.56 4.34 1xlyA1 TYR 72 HB2 -0.02 0.11 0.11 -0.04 3.06 3.22 1xlyA1 TYR 72 HB3 0.03 0.08 0.18 -0.04 2.98 3.22 1xlyA1 TYR 72 HD2 -0.05 -0.00 -0.08 -0.04 7.15 6.98 1xlyA1 TYR 72 HE2 -0.51 -0.03 -0.06 -0.04 6.85 6.21 1xlyA1 ASN 73 H -0.07 0.20 0.13 -0.55 8.53 8.25 1xlyA1 ASN 73 HA -0.01 0.14 0.75 -0.75 4.76 4.89 1xlyA1 ASN 73 HB2 -0.01 0.16 0.09 -0.04 2.88 3.08 1xlyA1 ASN 73 HB3 -0.07 -0.03 0.25 -0.04 2.79 2.91 1xlyA1 ASN 73 HD21 -0.04 0.01 0.00 -0.04 7.03 6.96 1xlyA1 ASN 73 HD22 -0.07 0.06 0.05 -0.04 7.74 7.74 1xlyA1 ALA 74 H -0.00 0.28 0.04 -0.55 8.40 8.17 1xlyA1 ALA 74 HA -0.27 0.11 0.23 -0.75 4.34 3.65 1xlyA1 ALA 74 HB3 0.16 0.01 0.05 -0.04 1.41 1.59 1xlyA1 SER 75 H -0.00 0.08 -0.15 -0.55 8.46 7.84 1xlyA1 SER 75 HA 0.01 0.03 0.47 -0.75 4.49 4.24 1xlyA1 SER 75 HB2 -0.03 -0.02 -0.00 -0.04 3.95 3.85 1xlyA1 SER 75 HB3 -0.03 0.09 -0.08 -0.04 3.93 3.87 1xlyA1 GLU 76 H -0.13 0.26 -0.23 -0.55 8.60 7.95 1xlyA1 GLU 76 HA -0.23 0.04 0.45 -0.75 4.29 3.79 1xlyA1 GLU 76 HB2 -0.28 -0.06 0.13 -0.04 2.09 1.84 1xlyA1 GLU 76 HB3 -0.49 0.19 0.12 -0.04 1.99 1.77 1xlyA1 GLU 76 HG2 -1.58 0.02 -0.20 -0.04 2.34 0.54 1xlyA1 GLU 76 HG3 -0.49 -0.02 0.08 -0.04 2.34 1.86 1xlyA1 PHE 77 H 0.02 0.50 -0.41 -0.55 8.34 7.90 1xlyA1 PHE 77 HA -0.02 0.13 0.60 -0.75 4.62 4.57 1xlyA1 PHE 77 HB2 -0.03 0.07 0.07 -0.04 3.15 3.23 1xlyA1 PHE 77 HB3 0.05 -0.03 0.14 -0.04 3.06 3.18 1xlyA1 PHE 77 HD2 -0.27 0.06 -0.03 -0.04 7.28 6.99 1xlyA1 PHE 77 HE2 -0.12 -0.04 -0.02 -0.04 7.38 7.16 1xlyA1 PHE 77 HZ 0.02 -0.00 -0.03 -0.04 7.32 7.27 1xlyA1 ILE 78 H 0.00 0.43 -0.31 -0.55 8.25 7.82 1xlyA1 ILE 78 HA 0.06 0.15 0.98 -0.75 4.18 4.61 1xlyA1 ILE 78 HB 0.04 -0.02 0.13 -0.04 1.89 2.00 1xlyA1 ILE 78 HG12 0.08 0.06 -0.17 -0.04 1.49 1.42 1xlyA1 ILE 78 HG13 0.12 0.25 -0.26 -0.04 1.21 1.28 1xlyA1 ILE 78 HG23 0.05 -0.06 -0.15 -0.04 0.93 0.73 1xlyA1 ILE 78 HD13 0.09 -0.07 -0.22 -0.04 0.88 0.64 1xlyA1 ASN 79 H 0.02 0.22 0.08 -0.55 8.53 8.31 1xlyA1 ASN 79 HA 0.00 0.17 1.01 -0.75 4.76 5.19 1xlyA1 ASN 79 HB2 -0.00 0.01 0.08 -0.04 2.88 2.92 1xlyA1 ASN 79 HB3 0.01 0.04 0.26 -0.04 2.79 3.06 1xlyA1 ASN 79 HD21 -0.01 -0.05 0.00 -0.04 7.03 6.93 1xlyA1 ASN 79 HD22 -0.02 -0.01 0.03 -0.04 7.74 7.71 1xlyA1 GLU 80 H 0.01 0.21 -0.01 -0.55 8.60 8.27 1xlyA1 GLU 80 HA 0.02 0.06 0.62 -0.75 4.29 4.24 1xlyA1 GLU 80 HB2 0.01 0.18 -0.01 -0.04 2.09 2.22 1xlyA1 GLU 80 HB3 0.02 -0.06 -0.06 -0.04 1.99 1.85 1xlyA1 GLU 80 HG2 0.02 -0.02 -0.07 -0.04 2.34 2.23 1xlyA1 GLU 80 HG3 0.01 0.08 0.06 -0.04 2.34 2.44 1xlyA1 GLY 81 H 0.01 0.06 0.06 -0.55 8.43 8.01 1xlyA1 GLY 81 HA2 0.01 0.33 0.79 -0.51 4.01 4.63 1xlyA1 GLY 81 HA3 0.01 -0.37 0.42 -0.51 4.01 3.56 1xlyA1 LYS 82 H 0.00 0.00 0.08 -0.55 8.42 7.95 1xlyA1 LYS 82 HA 0.00 0.23 0.63 -0.75 4.32 4.43 1xlyA1 LYS 82 HB2 0.00 0.01 0.03 -0.04 1.87 1.87 1xlyA1 LYS 82 HB3 0.00 0.05 0.07 -0.04 1.79 1.87 1xlyA1 LYS 82 HG2 0.00 0.08 0.01 -0.04 1.46 1.51 1xlyA1 LYS 82 HG3 0.00 -0.07 -0.11 -0.04 1.46 1.24 1xlyA1 LYS 82 HD2 0.00 -0.01 -0.01 -0.04 1.69 1.63 1xlyA1 LYS 82 HD3 0.00 0.02 0.00 -0.04 1.68 1.66 1xlyA1 LYS 82 HE2 -0.00 0.02 -0.02 -0.04 2.99 2.95 1xlyA1 LYS 82 HE3 -0.00 -0.01 -0.04 -0.04 2.99 2.91 1xlyA1 ASN 83 H 0.00 -0.19 -0.14 -0.55 8.53 7.65 1xlyA1 ASN 83 HA 0.00 0.05 0.40 -0.75 4.76 4.45 1xlyA1 ASN 83 HB2 0.00 0.03 0.09 -0.04 2.88 2.96 1xlyA1 ASN 83 HB3 0.00 0.21 0.15 -0.04 2.79 3.11 1xlyA1 ASN 83 HD21 0.00 0.01 -0.00 -0.04 7.03 7.00 1xlyA1 ASN 83 HD22 0.00 0.03 0.02 -0.04 7.74 7.75 1xlyA1 GLU 84 H 0.01 0.14 0.10 -0.55 8.60 8.30 1xlyA1 GLU 84 HA 0.01 0.05 0.35 -0.75 4.29 3.94 1xlyA1 GLU 84 HB2 0.00 0.07 0.24 -0.04 2.09 2.36 1xlyA1 GLU 84 HB3 0.00 0.11 0.09 -0.04 1.99 2.15 1xlyA1 GLU 84 HG2 0.00 0.05 0.02 -0.04 2.34 2.37 1xlyA1 GLU 84 HG3 0.00 -0.15 -0.06 -0.04 2.34 2.09 1xlyA1 LEU 85 H 0.01 -0.14 -0.02 -0.55 8.37 7.66 1xlyA1 LEU 85 HA 0.00 0.11 0.59 -0.75 4.35 4.30 1xlyA1 LEU 85 HB2 0.00 0.01 0.13 -0.04 1.64 1.74 1xlyA1 LEU 85 HB3 0.00 0.09 0.01 -0.04 1.64 1.70 1xlyA1 LEU 85 HG 0.00 -0.48 0.10 -0.04 1.64 1.23 1xlyA1 LEU 85 HD13 0.00 0.08 -0.06 -0.04 0.93 0.91 1xlyA1 LEU 85 HD23 0.00 0.06 -0.00 -0.04 0.89 0.91 1xlyA1 ASP 86 H 0.00 0.15 0.23 -0.55 8.40 8.23 1xlyA1 ASP 86 HA 0.00 0.07 0.28 -0.75 4.63 4.23 1xlyA1 ASP 86 HB2 0.00 -0.03 0.19 -0.04 2.71 2.84 1xlyA1 ASP 86 HB3 0.00 0.02 0.10 -0.04 2.70 2.79 1xlyA1 PRO 87 HA 0.00 0.15 0.41 -0.51 4.44 4.49 1xlyA1 PRO 87 HB2 0.00 0.05 0.06 -0.04 2.28 2.35 1xlyA1 PRO 87 HB3 0.00 -0.00 0.08 -0.04 2.02 2.06 1xlyA1 PRO 87 HG2 0.00 0.06 -0.10 -0.04 2.03 1.95 1xlyA1 PRO 87 HG3 0.00 0.02 0.02 -0.04 2.03 2.03 1xlyA1 PRO 87 HD2 0.00 -0.01 -0.23 -0.04 3.68 3.41 1xlyA1 PRO 87 HD3 0.00 0.07 0.14 -0.04 3.65 3.82 1xlyA1 GLU 88 H 0.00 0.20 -0.30 -0.55 8.60 7.96 1xlyA1 GLU 88 HA 0.00 0.23 0.88 -0.75 4.29 4.65 1xlyA1 GLU 88 HB2 0.00 -0.08 -0.03 -0.04 2.09 1.93 1xlyA1 GLU 88 HB3 0.00 0.02 0.00 -0.04 1.99 1.98 1xlyA1 GLU 88 HG2 0.00 0.09 -0.19 -0.04 2.34 2.20 1xlyA1 GLU 88 HG3 0.00 -0.07 -0.14 -0.04 2.34 2.09 1xlyA1 ALA 89 H 0.01 0.39 -0.00 -0.55 8.40 8.25 1xlyA1 ALA 89 HA 0.01 0.17 0.36 -0.75 4.34 4.13 1xlyA1 ALA 89 HB3 0.01 -0.07 0.04 -0.04 1.41 1.36 1xlyA1 ASP 90 H 0.02 0.86 0.42 -0.55 8.40 9.16 1xlyA1 ASP 90 HA 0.02 0.08 0.53 -0.75 4.63 4.50 1xlyA1 ASP 90 HB2 0.03 -0.09 0.14 -0.04 2.71 2.75 1xlyA1 ASP 90 HB3 0.02 0.05 0.04 -0.04 2.70 2.77 1xlyA1 SER 91 H 0.01 0.15 0.20 -0.55 8.46 8.28 1xlyA1 SER 91 HA 0.04 0.27 0.76 -0.75 4.49 4.81 1xlyA1 SER 91 HB2 -0.00 -0.08 0.17 -0.04 3.95 3.99 1xlyA1 SER 91 HB3 0.01 -0.05 0.09 -0.04 3.93 3.94 1xlyA1 PHE 92 H 0.16 0.77 0.14 -0.55 8.34 8.85 1xlyA1 PHE 92 HA -0.08 0.02 0.35 -0.75 4.62 4.16 1xlyA1 PHE 92 HB2 -0.08 0.03 -0.33 -0.04 3.15 2.74 1xlyA1 PHE 92 HB3 -0.12 0.02 -0.00 -0.04 3.06 2.92 1xlyA1 PHE 92 HD2 -0.19 0.02 -0.11 -0.04 7.28 6.95 1xlyA1 PHE 92 HE2 -0.80 0.01 -0.06 -0.04 7.38 6.50 1xlyA1 PHE 92 HZ -0.53 0.03 -0.07 -0.04 7.32 6.70 1xlyA1 ASP 93 H 0.02 0.21 -0.03 -0.55 8.40 8.06 1xlyA1 ASP 93 HA -0.28 0.05 0.42 -0.75 4.63 4.06 1xlyA1 ASP 93 HB2 -0.11 0.08 0.06 -0.04 2.71 2.70 1xlyA1 ASP 93 HB3 -0.06 0.05 0.13 -0.04 2.70 2.78 1xlyA1 LYS 94 H -0.08 0.11 -0.52 -0.55 8.42 7.38 1xlyA1 LYS 94 HA -0.08 0.07 0.35 -0.75 4.32 3.91 1xlyA1 LYS 94 HB2 -0.03 0.02 0.08 -0.04 1.87 1.90 1xlyA1 LYS 94 HB3 -0.03 -0.03 0.08 -0.04 1.79 1.76 1xlyA1 LYS 94 HG2 -0.02 0.00 0.18 -0.04 1.46 1.59 1xlyA1 LYS 94 HG3 -0.03 0.06 -0.07 -0.04 1.46 1.38 1xlyA1 LYS 94 HD2 -0.00 0.02 0.07 -0.04 1.69 1.73 1xlyA1 LYS 94 HD3 0.01 -0.18 0.16 -0.04 1.68 1.63 1xlyA1 LYS 94 HE2 0.02 0.02 0.04 -0.04 2.99 3.03 1xlyA1 LYS 94 HE3 0.02 0.02 0.02 -0.04 2.99 3.01 1xlyA1 VAL 95 H -0.17 0.28 -0.20 -0.55 8.24 7.61 1xlyA1 VAL 95 HA -0.05 0.15 0.61 -0.75 4.13 4.09 1xlyA1 VAL 95 HB -0.22 0.01 0.14 -0.04 2.12 2.01 1xlyA1 VAL 95 HG13 -0.03 -0.03 -0.12 -0.04 0.97 0.75 1xlyA1 VAL 95 HG23 0.01 0.04 -0.00 -0.04 0.95 0.96 1xlyA1 ILE 96 H -0.47 0.47 -0.07 -0.55 8.25 7.63 1xlyA1 ILE 96 HA -0.25 0.03 0.53 -0.75 4.18 3.74 1xlyA1 ILE 96 HB -0.55 0.12 0.06 -0.04 1.89 1.48 1xlyA1 ILE 96 HG12 -1.38 0.04 -0.03 -0.04 1.49 0.08 1xlyA1 ILE 96 HG13 -1.21 -0.01 -0.06 -0.04 1.21 -0.11 1xlyA1 ILE 96 HG23 -0.27 -0.01 -0.13 -0.04 0.93 0.49 1xlyA1 ILE 96 HD13 -0.24 -0.01 -0.08 -0.04 0.88 0.51 1xlyA1 LEU 97 H -0.18 0.38 -0.25 -0.55 8.37 7.78 1xlyA1 LEU 97 HA -0.14 -0.03 0.29 -0.75 4.35 3.72 1xlyA1 LEU 97 HB2 -0.11 0.12 0.14 -0.04 1.64 1.75 1xlyA1 LEU 97 HB3 -0.09 0.13 0.10 -0.04 1.64 1.74 1xlyA1 LEU 97 HG -0.07 -0.05 -0.16 -0.04 1.64 1.31 1xlyA1 LEU 97 HD13 -0.08 -0.02 0.01 -0.04 0.93 0.80 1xlyA1 LEU 97 HD23 -0.06 0.00 -0.01 -0.04 0.89 0.78 1xlyA1 PRO 98 HA -0.11 0.04 0.52 -0.51 4.44 4.38 1xlyA1 PRO 98 HB2 -0.19 0.02 -0.06 -0.04 2.28 2.01 1xlyA1 PRO 98 HB3 -0.14 0.01 0.08 -0.04 2.02 1.94 1xlyA1 PRO 98 HG2 -0.05 0.12 0.08 -0.04 2.03 2.14 1xlyA1 PRO 98 HG3 -0.06 0.03 0.08 -0.04 2.03 2.05 1xlyA1 PRO 98 HD2 -0.11 0.19 -0.45 -0.04 3.68 3.27 1xlyA1 PRO 98 HD3 -0.08 0.17 0.10 -0.04 3.65 3.79 1xlyA1 ILE 99 H -0.12 0.32 -0.30 -0.55 8.25 7.60 1xlyA1 ILE 99 HA -0.08 0.04 0.52 -0.75 4.18 3.90 1xlyA1 ILE 99 HB -0.10 0.16 0.16 -0.04 1.89 2.07 1xlyA1 ILE 99 HG12 -0.07 0.13 0.10 -0.04 1.49 1.61 1xlyA1 ILE 99 HG13 0.02 -0.06 0.04 -0.04 1.21 1.17 1xlyA1 ILE 99 HG23 0.07 -0.02 -0.11 -0.04 0.93 0.82 1xlyA1 ILE 99 HD13 -0.14 -0.03 -0.04 -0.04 0.88 0.64 1xlyA1 ALA 100 H -0.13 0.68 0.05 -0.55 8.40 8.46 1xlyA1 ALA 100 HA -0.10 -0.02 0.58 -0.75 4.34 4.05 1xlyA1 ALA 100 HB3 -0.16 0.02 0.03 -0.04 1.41 1.26 1xlyA1 SER 101 H -0.07 0.73 -0.12 -0.55 8.46 8.46 1xlyA1 SER 101 HA -0.04 0.00 0.50 -0.75 4.49 4.19 1xlyA1 SER 101 HB2 -0.06 0.02 0.11 -0.04 3.95 3.97 1xlyA1 SER 101 HB3 -0.08 0.15 0.23 -0.04 3.93 4.18 1xlyA1 MET 102 H -0.05 0.52 -0.17 -0.55 8.47 8.22 1xlyA1 MET 102 HA -0.15 -0.00 0.43 -0.75 4.52 4.04 1xlyA1 MET 102 HB2 -0.16 0.08 0.17 -0.04 2.15 2.20 1xlyA1 MET 102 HB3 -0.01 0.11 0.22 -0.04 2.03 2.31 1xlyA1 MET 102 HG2 -0.17 0.00 0.03 -0.04 2.63 2.45 1xlyA1 MET 102 HG3 -0.21 -0.06 -0.05 -0.04 2.56 2.19 1xlyA1 MET 102 HE3 -0.41 -0.01 0.03 -0.04 2.10 1.67 1xlyA1 PHE 103 H 0.29 0.57 -0.15 -0.55 8.34 8.50 1xlyA1 PHE 103 HA 0.06 -0.02 0.38 -0.75 4.62 4.29 1xlyA1 PHE 103 HB2 -0.01 0.13 0.20 -0.04 3.15 3.43 1xlyA1 PHE 103 HB3 0.07 -0.05 -0.06 -0.04 3.06 2.98 1xlyA1 PHE 103 HD2 0.20 0.13 0.02 -0.04 7.28 7.59 1xlyA1 PHE 103 HE2 0.38 -0.02 -0.09 -0.04 7.38 7.61 1xlyA1 PHE 103 HZ 0.36 0.16 -0.00 -0.04 7.32 7.79 1xlyA1 VAL 104 H 0.09 0.68 -0.07 -0.55 8.24 8.39 1xlyA1 VAL 104 HA 0.06 -0.05 0.51 -0.75 4.13 3.90 1xlyA1 VAL 104 HB -0.01 0.11 0.19 -0.04 2.12 2.38 1xlyA1 VAL 104 HG13 -0.00 -0.03 -0.15 -0.04 0.97 0.75 1xlyA1 VAL 104 HG23 -0.01 0.03 0.03 -0.04 0.95 0.97 1xlyA1 LYS 105 H -0.05 0.64 -0.09 -0.55 8.42 8.37 1xlyA1 LYS 105 HA -0.03 -0.02 0.27 -0.75 4.32 3.78 1xlyA1 LYS 105 HB2 -0.09 0.01 0.10 -0.04 1.87 1.85 1xlyA1 LYS 105 HB3 -0.20 0.11 0.16 -0.04 1.79 1.82 1xlyA1 LYS 105 HG2 -0.39 -0.02 -0.23 -0.04 1.46 0.78 1xlyA1 LYS 105 HG3 -0.05 -0.06 0.02 -0.04 1.46 1.33 1xlyA1 LYS 105 HD2 -0.02 -0.03 -0.02 -0.04 1.69 1.58 1xlyA1 LYS 105 HD3 -0.10 0.02 -0.01 -0.04 1.68 1.55 1xlyA1 LYS 105 HE2 -0.42 0.06 0.02 -0.04 2.99 2.60 1xlyA1 LYS 105 HE3 -0.95 -0.03 -0.03 -0.04 2.99 1.94 1xlyA1 SER 106 H -0.14 0.63 -0.16 -0.55 8.46 8.24 1xlyA1 SER 106 HA -0.13 -0.00 0.52 -0.75 4.49 4.12 1xlyA1 SER 106 HB2 -0.11 0.11 0.19 -0.04 3.95 4.10 1xlyA1 SER 106 HB3 -0.05 -0.09 0.02 -0.04 3.93 3.76 1xlyA1 VAL 107 H 0.10 0.89 0.03 -0.55 8.24 8.71 1xlyA1 VAL 107 HA 0.40 -0.04 0.56 -0.75 4.13 4.29 1xlyA1 VAL 107 HB 0.12 0.12 0.18 -0.04 2.12 2.51 1xlyA1 VAL 107 HG13 0.04 -0.04 -0.10 -0.04 0.97 0.83 1xlyA1 VAL 107 HG23 0.25 0.03 -0.04 -0.04 0.95 1.14 1xlyA1 GLU 108 H 0.10 0.67 -0.11 -0.55 8.60 8.71 1xlyA1 GLU 108 HA 0.16 -0.06 0.52 -0.75 4.29 4.15 1xlyA1 GLU 108 HB2 0.05 0.15 0.14 -0.04 2.09 2.40 1xlyA1 GLU 108 HB3 0.06 -0.06 0.11 -0.04 1.99 2.06 1xlyA1 GLU 108 HG2 0.05 0.21 0.10 -0.04 2.34 2.66 1xlyA1 GLU 108 HG3 0.03 0.05 0.03 -0.04 2.34 2.41 1xlyA1 THR 109 H 0.07 0.53 -0.16 -0.55 8.28 8.17 1xlyA1 THR 109 HA 0.10 0.00 0.54 -0.75 4.39 4.28 1xlyA1 THR 109 HB -0.11 0.14 0.19 -0.04 4.32 4.50 1xlyA1 THR 109 HG23 0.00 -0.03 -0.01 -0.04 1.22 1.14 1xlyA1 PHE 110 H 0.11 0.57 -0.08 -0.55 8.34 8.39 1xlyA1 PHE 110 HA -0.13 -0.02 0.36 -0.75 4.62 4.08 1xlyA1 PHE 110 HB2 0.10 0.16 0.21 -0.04 3.15 3.57 1xlyA1 PHE 110 HB3 0.08 -0.07 -0.01 -0.04 3.06 3.02 1xlyA1 PHE 110 HD2 -0.52 0.00 -0.08 -0.04 7.28 6.64 1xlyA1 PHE 110 HE2 -1.27 -0.01 -0.06 -0.04 7.38 6.01 1xlyA1 PHE 110 HZ -0.84 -0.02 -0.23 -0.04 7.32 6.19 1xlyA1 ASP 111 H 0.27 0.53 -0.26 -0.55 8.40 8.40 1xlyA1 ASP 111 HA -0.21 -0.01 0.42 -0.75 4.63 4.07 1xlyA1 ASP 111 HB2 0.30 0.04 0.15 -0.04 2.71 3.15 1xlyA1 ASP 111 HB3 0.12 0.17 0.19 -0.04 2.70 3.14 1xlyA1 LEU 112 H 0.10 0.48 -0.15 -0.55 8.37 8.26 1xlyA1 LEU 112 HA 0.11 -0.01 0.42 -0.75 4.35 4.12 1xlyA1 LEU 112 HB2 0.22 0.15 0.22 -0.04 1.64 2.19 1xlyA1 LEU 112 HB3 0.25 -0.06 0.04 -0.04 1.64 1.83 1xlyA1 LEU 112 HG 0.09 0.15 0.11 -0.04 1.64 1.95 1xlyA1 LEU 112 HD13 0.09 -0.01 0.01 -0.04 0.93 0.98 1xlyA1 LEU 112 HD23 0.05 -0.02 0.02 -0.04 0.89 0.90 1xlyA1 LEU 113 H -0.01 0.74 0.05 -0.55 8.37 8.61 1xlyA1 LEU 113 HA -0.74 0.01 0.52 -0.75 4.35 3.38 1xlyA1 LEU 113 HB2 -0.56 0.03 0.10 -0.04 1.64 1.17 1xlyA1 LEU 113 HB3 -0.12 0.03 0.15 -0.04 1.64 1.67 1xlyA1 LEU 113 HG 0.01 -0.02 -0.26 -0.04 1.64 1.33 1xlyA1 LEU 113 HD13 -0.69 -0.02 0.04 -0.04 0.93 0.22 1xlyA1 LEU 113 HD23 0.03 0.00 -0.06 -0.04 0.89 0.82 1xlyA1 ASN 114 H 0.07 0.79 -0.02 -0.55 8.53 8.82 1xlyA1 ASN 114 HA 0.11 -0.02 0.49 -0.75 4.76 4.59 1xlyA1 ASN 114 HB2 -0.04 0.14 0.11 -0.04 2.88 3.06 1xlyA1 ASN 114 HB3 0.01 -0.08 -0.11 -0.04 2.79 2.58 1xlyA1 ASN 114 HD21 0.19 -0.04 -0.05 -0.04 7.03 7.09 1xlyA1 ASN 114 HD22 -0.28 -0.04 -0.08 -0.04 7.74 7.30 1xlyA1 TYR 115 H 0.13 0.54 -0.26 -0.55 8.29 8.16 1xlyA1 TYR 115 HA -0.00 0.01 0.50 -0.75 4.56 4.32 1xlyA1 TYR 115 HB2 -0.01 0.07 0.15 -0.04 3.06 3.23 1xlyA1 TYR 115 HB3 0.04 0.11 0.20 -0.04 2.98 3.29 1xlyA1 TYR 115 HD2 0.04 0.04 -0.06 -0.04 7.15 7.12 1xlyA1 TYR 115 HE2 0.02 0.01 -0.01 -0.04 6.85 6.84 1xlyA1 TYR 116 H 0.22 0.65 -0.04 -0.55 8.29 8.56 1xlyA1 TYR 116 HA 0.03 -0.08 0.34 -0.75 4.56 4.10 1xlyA1 TYR 116 HB2 0.09 0.04 0.15 -0.04 3.06 3.30 1xlyA1 TYR 116 HB3 -0.17 0.13 0.21 -0.04 2.98 3.11 1xlyA1 TYR 116 HD2 0.04 0.02 -0.03 -0.04 7.15 7.13 1xlyA1 TYR 116 HE2 0.10 0.03 -0.03 -0.04 6.85 6.90 1xlyA1 LEU 117 H 0.00 0.63 -0.19 -0.55 8.37 8.27 1xlyA1 LEU 117 HA -0.14 0.01 0.13 -0.75 4.35 3.60 1xlyA1 LEU 117 HB2 0.03 -0.02 0.07 -0.04 1.64 1.68 1xlyA1 LEU 117 HB3 0.02 0.06 0.17 -0.04 1.64 1.85 1xlyA1 LEU 117 HG -0.06 -0.02 -0.12 -0.04 1.64 1.41 1xlyA1 LEU 117 HD13 -0.05 -0.00 0.01 -0.04 0.93 0.84 1xlyA1 LEU 117 HD23 0.01 -0.01 -0.05 -0.04 0.89 0.79 1xlyA1 THR 118 H -0.10 0.54 -0.11 -0.55 8.28 8.06 1xlyA1 THR 118 HA -0.08 0.15 0.37 -0.75 4.39 4.07 1xlyA1 THR 118 HB -0.04 -0.07 0.08 -0.04 4.32 4.25 1xlyA1 THR 118 HG23 0.02 0.00 0.01 -0.04 1.22 1.21 1xlyA1 GLN 119 H -0.31 0.46 -0.03 -0.55 8.47 8.04 1xlyA1 GLN 119 HA -0.19 0.21 1.07 -0.75 4.36 4.69 1xlyA1 GLN 119 HB2 -1.14 0.05 0.27 -0.04 2.15 1.30 1xlyA1 GLN 119 HB3 -0.42 -0.02 0.10 -0.04 2.02 1.64 1xlyA1 GLN 119 HG2 -0.26 -0.06 -0.18 -0.04 2.40 1.85 1xlyA1 GLN 119 HG3 -0.37 -0.02 0.03 -0.04 2.39 1.98 1xlyA1 GLN 119 HE21 -0.03 -0.02 -0.03 -0.04 6.97 6.85 1xlyA1 GLN 119 HE22 -0.06 -0.04 -0.16 -0.04 7.69 7.40 1xlyA1 SER 120 H -0.44 0.41 0.21 -0.55 8.46 8.09 1xlyA1 SER 120 HA -0.10 0.02 0.21 -0.75 4.49 3.87 1xlyA1 SER 120 HB2 -0.19 0.07 0.22 -0.04 3.95 4.01 1xlyA1 SER 120 HB3 -0.02 -0.02 -0.04 -0.04 3.93 3.81 1xlyA1 LEU 121 H -0.40 0.78 0.07 -0.55 8.37 8.28 1xlyA1 LEU 121 HA -0.24 -0.02 0.49 -0.75 4.35 3.83 1xlyA1 LEU 121 HB2 -0.86 -0.04 0.06 -0.04 1.64 0.76 1xlyA1 LEU 121 HB3 -0.31 0.21 0.11 -0.04 1.64 1.62 1xlyA1 LEU 121 HG -0.03 0.01 -0.16 -0.04 1.64 1.42 1xlyA1 LEU 121 HD13 -0.06 -0.03 0.04 -0.04 0.93 0.84 1xlyA1 LEU 121 HD23 0.05 0.01 -0.04 -0.04 0.89 0.87 1xlyA1 GLN 122 H -0.16 0.22 -0.44 -0.55 8.47 7.54 1xlyA1 GLN 122 HA -0.04 0.05 0.45 -0.75 4.36 4.06 1xlyA1 GLN 122 HB2 -0.08 0.15 -0.03 -0.04 2.15 2.15 1xlyA1 GLN 122 HB3 -0.04 -0.07 -0.03 -0.04 2.02 1.84 1xlyA1 GLN 122 HG2 -0.11 0.12 0.06 -0.04 2.40 2.43 1xlyA1 GLN 122 HG3 -0.06 0.07 0.09 -0.04 2.39 2.45 1xlyA1 GLN 122 HE21 -0.10 -0.02 0.04 -0.04 6.97 6.86 1xlyA1 GLN 122 HE22 -0.10 0.47 0.12 -0.04 7.69 8.14 1xlyA1 LYS 123 H -0.08 0.53 -0.10 -0.55 8.42 8.21 1xlyA1 LYS 123 HA -0.02 0.04 0.72 -0.75 4.32 4.30 1xlyA1 LYS 123 HB2 -0.04 0.10 0.07 -0.04 1.87 1.97 1xlyA1 LYS 123 HB3 -0.02 -0.04 0.00 -0.04 1.79 1.69 1xlyA1 LYS 123 HG2 -0.03 -0.03 0.05 -0.04 1.46 1.40 1xlyA1 LYS 123 HG3 -0.06 0.20 0.09 -0.04 1.46 1.64 1xlyA1 LYS 123 HD2 -0.04 -0.03 -0.08 -0.04 1.69 1.50 1xlyA1 LYS 123 HD3 -0.01 -0.03 -0.01 -0.04 1.68 1.59 1xlyA1 LYS 123 HE2 -0.02 -0.01 0.00 -0.04 2.99 2.92 1xlyA1 LYS 123 HE3 -0.04 0.03 0.01 -0.04 2.99 2.95 1xlyA1 GLU 124 H -0.06 0.51 -0.14 -0.55 8.60 8.36 1xlyA1 GLU 124 HA -0.01 0.02 0.45 -0.75 4.29 4.00 1xlyA1 GLU 124 HB2 -0.02 0.05 0.13 -0.04 2.09 2.21 1xlyA1 GLU 124 HB3 -0.04 0.05 0.16 -0.04 1.99 2.11 1xlyA1 GLU 124 HG2 0.02 -0.04 0.01 -0.04 2.34 2.29 1xlyA1 GLU 124 HG3 0.00 -0.01 -0.05 -0.04 2.34 2.23 1xlyA1 ILE 125 H -0.03 0.68 -0.16 -0.55 8.25 8.19 1xlyA1 ILE 125 HA -0.01 -0.00 0.34 -0.75 4.18 3.76 1xlyA1 ILE 125 HB 0.01 0.11 0.15 -0.04 1.89 2.12 1xlyA1 ILE 125 HG12 0.02 -0.09 0.01 -0.04 1.49 1.40 1xlyA1 ILE 125 HG13 -0.00 0.14 0.10 -0.04 1.21 1.41 1xlyA1 ILE 125 HG23 0.05 -0.01 -0.20 -0.04 0.93 0.72 1xlyA1 ILE 125 HD13 0.15 0.01 -0.06 -0.04 0.88 0.93 1xlyA1 LEU 126 H -0.00 0.50 -0.29 -0.55 8.37 8.02 1xlyA1 LEU 126 HA 0.01 -0.10 0.25 -0.75 4.35 3.76 1xlyA1 LEU 126 HB2 -0.00 0.13 0.16 -0.04 1.64 1.89 1xlyA1 LEU 126 HB3 0.00 -0.04 -0.02 -0.04 1.64 1.54 1xlyA1 LEU 126 HG 0.01 0.17 0.02 -0.04 1.64 1.79 1xlyA1 LEU 126 HD13 0.00 -0.01 -0.03 -0.04 0.93 0.84 1xlyA1 LEU 126 HD23 0.02 -0.03 -0.27 -0.04 0.89 0.57 1xlyA1 SER 127 H -0.00 0.52 -0.20 -0.55 8.46 8.23 1xlyA1 SER 127 HA 0.00 0.02 0.38 -0.75 4.49 4.14 1xlyA1 SER 127 HB2 0.00 -0.04 0.10 -0.04 3.95 3.97 1xlyA1 SER 127 HB3 0.00 0.07 0.18 -0.04 3.93 4.13 1xlyA1 LYS 128 H -0.00 0.45 -0.26 -0.55 8.42 8.05 1xlyA1 LYS 128 HA -0.00 0.07 0.40 -0.75 4.32 4.02 1xlyA1 LYS 128 HB2 -0.01 0.10 0.11 -0.04 1.87 2.02 1xlyA1 LYS 128 HB3 -0.02 -0.09 -0.03 -0.04 1.79 1.60 1xlyA1 LYS 128 HG2 -0.00 -0.04 0.02 -0.04 1.46 1.39 1xlyA1 LYS 128 HG3 -0.00 0.04 0.03 -0.04 1.46 1.49 1xlyA1 LYS 128 HD2 -0.01 -0.05 -0.05 -0.04 1.69 1.53 1xlyA1 LYS 128 HD3 -0.03 0.00 -0.03 -0.04 1.68 1.58 1xlyA1 LYS 128 HE2 0.00 -0.04 0.05 -0.04 2.99 2.97 1xlyA1 LYS 128 HE3 0.02 -0.05 0.03 -0.04 2.99 2.94 1xlyA1 THR 129 H -0.00 0.29 -0.07 -0.55 8.28 7.94 1xlyA1 THR 129 HA -0.01 0.23 1.04 -0.75 4.39 4.90 1xlyA1 THR 129 HB -0.00 -0.04 0.10 -0.04 4.32 4.33 1xlyA1 THR 129 HG23 -0.02 -0.01 -0.13 -0.04 1.22 1.02 1xlyA1 LEU 130 H 0.00 0.59 0.10 -0.55 8.37 8.52 1xlyA1 LEU 130 HA 0.01 0.05 0.37 -0.75 4.35 4.03 1xlyA1 LEU 130 HB2 0.01 0.13 -0.15 -0.04 1.64 1.59 1xlyA1 LEU 130 HB3 0.01 -0.09 0.26 -0.04 1.64 1.78 1xlyA1 LEU 130 HG 0.00 0.09 -0.02 -0.04 1.64 1.67 1xlyA1 LEU 130 HD13 0.01 -0.02 0.01 -0.04 0.93 0.88 1xlyA1 LEU 130 HD23 0.01 -0.01 0.07 -0.04 0.89 0.92 1xlyA1 ASN 131 H 0.02 0.14 -0.42 -0.55 8.53 7.73 1xlyA1 ASN 131 HA 0.03 0.15 0.53 -0.75 4.76 4.72 1xlyA1 ASN 131 HB2 0.02 0.19 -0.06 -0.04 2.88 3.00 1xlyA1 ASN 131 HB3 0.04 -0.02 0.06 -0.04 2.79 2.83 1xlyA1 ASN 131 HD21 0.07 0.03 -0.04 -0.04 7.03 7.05 1xlyA1 ASN 131 HD22 0.03 0.04 -0.02 -0.04 7.74 7.75 1xlyA1 GLU 132 H 0.04 0.29 0.23 -0.55 8.60 8.61 1xlyA1 GLU 132 HA 0.05 0.08 0.34 -0.75 4.29 4.00 1xlyA1 GLU 132 HB2 0.03 0.01 0.13 -0.04 2.09 2.22 1xlyA1 GLU 132 HB3 0.03 0.02 0.02 -0.04 1.99 2.01 1xlyA1 GLU 132 HG2 0.02 -0.01 0.01 -0.04 2.34 2.33 1xlyA1 GLU 132 HG3 0.02 0.04 -0.05 -0.04 2.34 2.31 1xlyA1 ASP 133 H 0.08 0.05 -0.18 -0.55 8.40 7.80 1xlyA1 ASP 133 HA 0.11 0.12 0.63 -0.75 4.63 4.74 1xlyA1 ASP 133 HB2 0.14 -0.05 -0.06 -0.04 2.71 2.69 1xlyA1 ASP 133 HB3 0.19 0.17 0.01 -0.04 2.70 3.04 1xlyA1 LEU 134 H 0.15 0.36 -0.41 -0.55 8.37 7.93 1xlyA1 LEU 134 HA 0.39 0.17 0.72 -0.75 4.35 4.88 1xlyA1 LEU 134 HB2 0.11 0.11 0.02 -0.04 1.64 1.84 1xlyA1 LEU 134 HB3 0.16 -0.05 0.08 -0.04 1.64 1.79 1xlyA1 LEU 134 HG 0.13 -0.09 -0.11 -0.04 1.64 1.53 1xlyA1 LEU 134 HD13 -0.00 -0.02 -0.02 -0.04 0.93 0.85 1xlyA1 LEU 134 HD23 0.12 0.03 -0.07 -0.04 0.89 0.92 1xlyA1 THR 135 H 0.15 0.31 -0.36 -0.55 8.28 7.83 1xlyA1 THR 135 HA 0.06 0.13 0.81 -0.75 4.39 4.63 1xlyA1 THR 135 HB 0.02 -0.03 0.12 -0.04 4.32 4.38 1xlyA1 THR 135 HG23 0.04 0.00 -0.09 -0.04 1.22 1.14 1xlyA1 LEU 136 H -0.01 0.10 0.13 -0.55 8.37 8.05 1xlyA1 LEU 136 HA 0.01 0.11 0.63 -0.75 4.35 4.34 1xlyA1 LEU 136 HB2 -0.02 0.00 0.04 -0.04 1.64 1.62 1xlyA1 LEU 136 HB3 -0.00 -0.07 0.01 -0.04 1.64 1.54 1xlyA1 LEU 136 HG -0.09 0.05 0.02 -0.04 1.64 1.58 1xlyA1 LEU 136 HD13 -0.03 -0.01 -0.12 -0.04 0.93 0.73 1xlyA1 LEU 136 HD23 -0.02 0.01 -0.06 -0.04 0.89 0.78 1xlyA1 THR 137 H -0.04 0.11 0.18 -0.55 8.28 7.97 1xlyA1 THR 137 HA -0.02 0.14 0.55 -0.75 4.39 4.31 1xlyA1 THR 137 HB -0.07 0.10 0.24 -0.04 4.32 4.56 1xlyA1 THR 137 HG23 -0.04 -0.21 0.02 -0.04 1.22 0.95 1xlyA1 ALA 138 H -0.02 0.22 0.19 -0.55 8.40 8.24 1xlyA1 ALA 138 HA -0.01 0.16 0.52 -0.75 4.34 4.25 1xlyA1 ALA 138 HB3 -0.01 0.04 0.14 -0.04 1.41 1.54 1xlyA1 GLU 139 H -0.02 0.08 -0.19 -0.55 8.60 7.93 1xlyA1 GLU 139 HA -0.02 0.12 0.27 -0.75 4.29 3.92 1xlyA1 GLU 139 HB2 -0.04 0.02 0.04 -0.04 2.09 2.08 1xlyA1 GLU 139 HB3 -0.03 0.05 0.05 -0.04 1.99 2.02 1xlyA1 GLU 139 HG2 -0.03 0.07 0.02 -0.04 2.34 2.36 1xlyA1 GLU 139 HG3 -0.02 0.02 -0.02 -0.04 2.34 2.28 1xlyA1 SER 140 H -0.02 0.08 -0.28 -0.55 8.46 7.69 1xlyA1 SER 140 HA -0.04 0.06 0.44 -0.75 4.49 4.20 1xlyA1 SER 140 HB2 0.11 0.04 -0.02 -0.04 3.95 4.04 1xlyA1 SER 140 HB3 0.01 0.03 0.05 -0.04 3.93 3.98 1xlyA1 ILE 141 H 0.00 0.44 -0.25 -0.55 8.25 7.89 1xlyA1 ILE 141 HA 0.04 0.02 0.33 -0.75 4.18 3.81 1xlyA1 ILE 141 HB 0.01 0.08 0.14 -0.04 1.89 2.07 1xlyA1 ILE 141 HG12 0.00 -0.04 -0.00 -0.04 1.49 1.41 1xlyA1 ILE 141 HG13 0.00 0.01 -0.01 -0.04 1.21 1.17 1xlyA1 ILE 141 HG23 0.01 -0.00 -0.06 -0.04 0.93 0.84 1xlyA1 ILE 141 HD13 -0.02 0.02 -0.02 -0.04 0.88 0.82 1xlyA1 LEU 142 H 0.01 0.48 -0.18 -0.55 8.37 8.13 1xlyA1 LEU 142 HA 0.03 0.00 0.39 -0.75 4.35 4.01 1xlyA1 LEU 142 HB2 -0.00 0.13 0.21 -0.04 1.64 1.93 1xlyA1 LEU 142 HB3 0.00 0.01 0.00 -0.04 1.64 1.61 1xlyA1 LEU 142 HG 0.01 -0.02 0.03 -0.04 1.64 1.62 1xlyA1 LEU 142 HD13 0.02 0.00 0.02 -0.04 0.93 0.93 1xlyA1 LEU 142 HD23 -0.00 -0.01 -0.03 -0.04 0.89 0.82 1xlyA1 ALA 143 H -0.02 0.57 -0.14 -0.55 8.40 8.26 1xlyA1 ALA 143 HA -0.02 -0.00 0.44 -0.75 4.34 4.01 1xlyA1 ALA 143 HB3 -0.11 0.01 0.07 -0.04 1.41 1.34 1xlyA1 ILE 144 H 0.02 0.61 -0.15 -0.55 8.25 8.18 1xlyA1 ILE 144 HA 0.13 -0.00 0.52 -0.75 4.18 4.07 1xlyA1 ILE 144 HB 0.09 0.14 0.21 -0.04 1.89 2.29 1xlyA1 ILE 144 HG12 0.23 -0.05 0.02 -0.04 1.49 1.65 1xlyA1 ILE 144 HG13 0.05 0.03 0.03 -0.04 1.21 1.27 1xlyA1 ILE 144 HG23 0.21 -0.02 -0.13 -0.04 0.93 0.95 1xlyA1 ILE 144 HD13 0.16 -0.02 -0.11 -0.04 0.88 0.88 1xlyA1 ASP 145 H 0.09 0.73 -0.04 -0.55 8.40 8.63 1xlyA1 ASP 145 HA 0.18 -0.01 0.35 -0.75 4.63 4.39 1xlyA1 ASP 145 HB2 0.09 0.14 0.19 -0.04 2.71 3.09 1xlyA1 ASP 145 HB3 0.13 -0.06 0.04 -0.04 2.70 2.78 1xlyA1 ASP 146 H 0.11 0.45 -0.28 -0.55 8.40 8.13 1xlyA1 ASP 146 HA 0.19 -0.00 0.27 -0.75 4.63 4.33 1xlyA1 ASP 146 HB2 0.07 0.12 0.12 -0.04 2.71 2.98 1xlyA1 ASP 146 HB3 0.05 0.06 0.13 -0.04 2.70 2.90 1xlyA1 THR 147 H 0.11 0.63 -0.07 -0.55 8.28 8.40 1xlyA1 THR 147 HA 0.12 0.02 0.56 -0.75 4.39 4.33 1xlyA1 THR 147 HB 0.08 0.06 0.12 -0.04 4.32 4.54 1xlyA1 THR 147 HG23 -0.27 -0.03 -0.10 -0.04 1.22 0.78 1xlyA1 TYR 148 H 0.31 0.61 -0.17 -0.55 8.29 8.49 1xlyA1 TYR 148 HA 0.20 -0.01 0.44 -0.75 4.56 4.43 1xlyA1 TYR 148 HB2 0.18 0.02 0.08 -0.04 3.06 3.31 1xlyA1 TYR 148 HB3 0.18 0.16 0.14 -0.04 2.98 3.42 1xlyA1 TYR 148 HD2 0.21 0.04 -0.09 -0.04 7.15 7.27 1xlyA1 TYR 148 HE2 0.17 0.08 -0.03 -0.04 6.85 7.03 1xlyA1 ASN 149 H 0.34 0.70 -0.10 -0.55 8.53 8.92 1xlyA1 ASN 149 HA 0.27 -0.03 0.47 -0.75 4.76 4.72 1xlyA1 ASN 149 HB2 0.12 0.12 0.16 -0.04 2.88 3.24 1xlyA1 ASN 149 HB3 -0.05 -0.07 0.05 -0.04 2.79 2.68 1xlyA1 ASN 149 HD21 0.15 -0.04 -0.03 -0.04 7.03 7.07 1xlyA1 ASN 149 HD22 0.09 -0.02 -0.04 -0.04 7.74 7.73 1xlyA1 HIS 150 H 0.30 0.54 -0.23 -0.55 8.41 8.46 1xlyA1 HIS 150 HA 0.24 0.01 0.46 -0.75 4.63 4.59 1xlyA1 HIS 150 HB2 0.08 0.15 0.17 -0.04 3.26 3.62 1xlyA1 HIS 150 HB3 0.13 -0.07 0.00 -0.04 3.20 3.22 1xlyA1 HIS 150 HD2 0.13 -0.04 -0.01 -0.04 6.97 7.01 1xlyA1 HIS 150 HE1 0.00 -0.02 0.00 -0.04 7.75 7.69 1xlyA1 PHE 151 H 0.33 0.57 -0.05 -0.55 8.34 8.63 1xlyA1 PHE 151 HA 0.17 0.03 0.66 -0.75 4.62 4.72 1xlyA1 PHE 151 HB2 0.01 0.12 0.17 -0.04 3.15 3.40 1xlyA1 PHE 151 HB3 0.19 -0.04 -0.05 -0.04 3.06 3.11 1xlyA1 PHE 151 HD2 0.04 0.13 0.03 -0.04 7.28 7.44 1xlyA1 PHE 151 HE2 -0.15 -0.02 -0.10 -0.04 7.38 7.07 1xlyA1 PHE 151 HZ -0.09 0.06 -0.10 -0.04 7.32 7.14 1xlyA1 VAL 152 H 0.04 0.67 -0.12 -0.55 8.24 8.28 1xlyA1 VAL 152 HA -0.03 -0.00 0.50 -0.75 4.13 3.85 1xlyA1 VAL 152 HB 0.04 0.22 0.21 -0.04 2.12 2.55 1xlyA1 VAL 152 HG13 -0.45 -0.03 -0.17 -0.04 0.97 0.28 1xlyA1 VAL 152 HG23 -0.63 0.03 0.02 -0.04 0.95 0.32 1xlyA1 LYS 153 H 0.17 0.64 -0.05 -0.55 8.42 8.63 1xlyA1 LYS 153 HA 0.15 0.02 0.41 -0.75 4.32 4.15 1xlyA1 LYS 153 HB2 0.24 0.02 0.07 -0.04 1.87 2.16 1xlyA1 LYS 153 HB3 0.29 0.04 0.12 -0.04 1.79 2.20 1xlyA1 LYS 153 HG2 0.41 0.00 -0.03 -0.04 1.46 1.80 1xlyA1 LYS 153 HG3 0.46 -0.06 -0.16 -0.04 1.46 1.66 1xlyA1 LYS 153 HD2 0.22 -0.12 0.08 -0.04 1.69 1.83 1xlyA1 LYS 153 HD3 0.28 0.06 -0.03 -0.04 1.68 1.94 1xlyA1 LYS 153 HE2 0.22 -0.01 -0.01 -0.04 2.99 3.15 1xlyA1 LYS 153 HE3 0.31 -0.10 -0.07 -0.04 2.99 3.09 1xlyA1 PHE 154 H -0.18 0.66 -0.16 -0.55 8.34 8.11 1xlyA1 PHE 154 HA -1.53 -0.01 0.45 -0.75 4.62 2.77 1xlyA1 PHE 154 HB2 -1.05 0.03 0.14 -0.04 3.15 2.23 1xlyA1 PHE 154 HB3 -0.43 0.07 0.18 -0.04 3.06 2.84 1xlyA1 PHE 154 HD2 -1.01 0.02 -0.01 -0.04 7.28 6.24 1xlyA1 PHE 154 HE2 -0.35 -0.01 -0.03 -0.04 7.38 6.95 1xlyA1 PHE 154 HZ -0.02 -0.02 -0.02 -0.04 7.32 7.22 1xlyA1 SER 155 H -0.06 0.57 -0.30 -0.55 8.46 8.12 1xlyA1 SER 155 HA -0.45 -0.03 0.39 -0.75 4.49 3.64 1xlyA1 SER 155 HB2 -0.01 0.12 0.19 -0.04 3.95 4.21 1xlyA1 SER 155 HB3 -0.02 -0.05 0.00 -0.04 3.93 3.82 1xlyA1 GLN 156 H -0.09 0.66 -0.03 -0.55 8.47 8.46 1xlyA1 GLN 156 HA -0.10 -0.04 0.46 -0.75 4.36 3.93 1xlyA1 GLN 156 HB2 -0.03 -0.03 0.14 -0.04 2.15 2.19 1xlyA1 GLN 156 HB3 0.03 0.14 0.16 -0.04 2.02 2.31 1xlyA1 GLN 156 HG2 0.01 -0.05 -0.14 -0.04 2.40 2.19 1xlyA1 GLN 156 HG3 -0.01 -0.08 0.06 -0.04 2.39 2.31 1xlyA1 GLN 156 HE21 0.10 0.39 0.10 -0.04 6.97 7.52 1xlyA1 GLN 156 HE22 0.04 -0.12 0.03 -0.04 7.69 7.59 1xlyA1 TRP 157 H -0.07 0.66 -0.30 -0.55 7.97 7.71 1xlyA1 TRP 157 HA -0.08 -0.03 0.30 -0.75 4.62 4.06 1xlyA1 TRP 157 HB2 -0.03 0.02 0.04 -0.04 3.23 3.22 1xlyA1 TRP 157 HB3 -0.67 0.11 0.18 -0.04 3.23 2.81 1xlyA1 TRP 157 HD1 0.13 0.03 -0.03 -0.04 7.22 7.30 1xlyA1 TRP 157 HE1 0.07 -0.06 -0.05 -0.04 10.20 10.11 1xlyA1 TRP 157 HE3 -0.85 0.12 -0.03 -0.04 7.59 6.78 1xlyA1 TRP 157 HZ2 -0.19 -0.06 -0.05 -0.04 7.44 7.11 1xlyA1 TRP 157 HZ3 -0.51 -0.02 -0.07 -0.04 7.13 6.49 1xlyA1 TRP 157 HH2 -1.44 0.08 -0.00 -0.04 7.19 5.79 1xlyA1 MET 158 H -0.56 0.63 0.03 -0.55 8.47 8.02 1xlyA1 MET 158 HA -1.07 -0.02 0.43 -0.75 4.52 3.10 1xlyA1 MET 158 HB2 -0.52 0.12 0.12 -0.04 2.15 1.83 1xlyA1 MET 158 HB3 -0.34 -0.07 -0.04 -0.04 2.03 1.54 1xlyA1 MET 158 HG2 -0.45 -0.08 0.02 -0.04 2.63 2.08 1xlyA1 MET 158 HG3 -1.23 0.26 0.08 -0.04 2.56 1.62 1xlyA1 MET 158 HE3 -1.08 0.01 -0.07 -0.04 2.10 0.92 1xlyA1 ILE 159 H -0.33 0.53 -0.32 -0.55 8.25 7.58 1xlyA1 ILE 159 HA -0.21 0.01 0.24 -0.75 4.18 3.46 1xlyA1 ILE 159 HB -0.17 0.17 0.18 -0.04 1.89 2.03 1xlyA1 ILE 159 HG12 -0.15 -0.04 -0.08 -0.04 1.49 1.18 1xlyA1 ILE 159 HG13 -0.21 -0.01 -0.01 -0.04 1.21 0.94 1xlyA1 ILE 159 HG23 -0.11 -0.01 -0.23 -0.04 0.93 0.54 1xlyA1 ILE 159 HD13 -0.10 -0.00 -0.09 -0.04 0.88 0.65 1xlyA1 GLU 160 H -0.22 0.75 0.06 -0.55 8.60 8.65 1xlyA1 GLU 160 HA -0.10 -0.04 0.38 -0.75 4.29 3.77 1xlyA1 GLU 160 HB2 -0.09 0.12 0.08 -0.04 2.09 2.15 1xlyA1 GLU 160 HB3 -0.05 0.03 0.00 -0.04 1.99 1.94 1xlyA1 GLU 160 HG2 -0.07 -0.01 0.07 -0.04 2.34 2.29 1xlyA1 GLU 160 HG3 -0.02 0.03 0.01 -0.04 2.34 2.32 1xlyA1 SER 161 H -0.47 0.65 -0.11 -0.55 8.46 7.99 1xlyA1 SER 161 HA -0.10 0.04 0.17 -0.75 4.49 3.84 1xlyA1 SER 161 HB2 -0.09 -0.12 -0.00 -0.04 3.95 3.69 1xlyA1 SER 161 HB3 -0.75 0.00 0.03 -0.04 3.93 3.18 1xlyA1 LEU 162 H -0.21 0.29 -0.50 -0.55 8.37 7.41 1xlyA1 LEU 162 HA -0.04 0.14 0.86 -0.75 4.35 4.55 1xlyA1 LEU 162 HB2 -0.17 0.09 0.06 -0.04 1.64 1.58 1xlyA1 LEU 162 HB3 -0.12 -0.13 0.12 -0.04 1.64 1.48 1xlyA1 LEU 162 HG -0.11 0.13 -0.07 -0.04 1.64 1.55 1xlyA1 LEU 162 HD13 -0.49 -0.04 -0.05 -0.04 0.93 0.32 1xlyA1 LEU 162 HD23 0.03 -0.00 -0.09 -0.04 0.89 0.79 1xlyA1 ARG 163 H -0.09 0.41 -0.27 -0.55 8.46 7.95 1xlyA1 ARG 163 HA -0.06 -0.03 0.39 -0.75 4.34 3.88 1xlyA1 ARG 163 HB2 -0.03 0.11 -0.18 -0.04 1.90 1.76 1xlyA1 ARG 163 HB3 -0.03 -0.07 0.28 -0.04 1.80 1.93 1xlyA1 ARG 163 HG2 -0.03 -0.01 0.10 -0.04 1.67 1.70 1xlyA1 ARG 163 HG3 -0.02 0.11 -0.07 -0.04 1.67 1.65 1xlyA1 ARG 163 HD2 -0.01 -0.05 0.05 -0.04 3.22 3.16 1xlyA1 ARG 163 HD3 -0.01 0.00 0.03 -0.04 3.22 3.20 1xlyA1 ILE 164 H -0.11 0.55 -0.11 -0.55 8.25 8.04 1xlyA1 ILE 164 HA -0.07 0.22 0.84 -0.75 4.18 4.42 1xlyA1 ILE 164 HB -0.10 -0.06 0.13 -0.04 1.89 1.82 1xlyA1 ILE 164 HG12 -0.15 0.22 0.09 -0.04 1.49 1.61 1xlyA1 ILE 164 HG13 -0.13 -0.09 -0.10 -0.04 1.21 0.85 1xlyA1 ILE 164 HG23 -0.11 0.04 -0.10 -0.04 0.93 0.72 1xlyA1 ILE 164 HD13 -0.19 -0.03 -0.09 -0.04 0.88 0.53 1xlyA1 GLY 165 H -0.07 0.07 -0.30 -0.55 8.43 7.58 1xlyA1 GLY 165 HA2 -0.07 0.03 0.17 -0.51 4.01 3.64 1xlyA1 GLY 165 HA3 -0.06 0.01 0.17 -0.51 4.01 3.62 1xlyA1 SER 166 H -0.04 0.30 0.19 -0.55 8.46 8.36 1xlyA1 SER 166 HA -0.02 0.15 0.40 -0.75 4.49 4.26 1xlyA1 SER 166 HB2 -0.02 -0.03 0.17 -0.04 3.95 4.02 1xlyA1 SER 166 HB3 -0.03 0.30 -0.09 -0.04 3.93 4.07 1xlyA1 ASN 167 H -0.02 0.23 0.13 -0.55 8.53 8.33 1xlyA1 ASN 167 HA -0.01 0.09 0.55 -0.75 4.76 4.64 1xlyA1 ASN 167 HB2 -0.01 -0.00 0.08 -0.04 2.88 2.91 1xlyA1 ASN 167 HB3 -0.01 0.06 0.03 -0.04 2.79 2.83 1xlyA1 ASN 167 HD21 -0.01 0.06 0.04 -0.04 7.03 7.09 1xlyA1 ASN 167 HD22 -0.01 -0.02 0.11 -0.04 7.74 7.77 1xlyA1 LEU 168 H -0.02 0.07 -0.35 -0.55 8.37 7.52 1xlyA1 LEU 168 HA -0.01 0.15 0.44 -0.75 4.35 4.18 1xlyA1 LEU 168 HB2 -0.02 0.02 -0.05 -0.04 1.64 1.55 1xlyA1 LEU 168 HB3 -0.02 0.05 0.07 -0.04 1.64 1.71 1xlyA1 LEU 168 HG -0.02 -0.09 0.00 -0.04 1.64 1.50 1xlyA1 LEU 168 HD13 -0.02 0.02 -0.01 -0.04 0.93 0.88 1xlyA1 LEU 168 HD23 -0.01 0.01 -0.09 -0.04 0.89 0.76 1xlyA1 LEU 169 H -0.03 0.32 -0.35 -0.55 8.37 7.76 1xlyA1 LEU 169 HA -0.03 0.17 0.71 -0.75 4.35 4.45 1xlyA1 LEU 169 HB2 -0.04 -0.06 -0.07 -0.04 1.64 1.42 1xlyA1 LEU 169 HB3 -0.05 -0.07 0.02 -0.04 1.64 1.51 1xlyA1 LEU 169 HG -0.06 -0.03 -0.03 -0.04 1.64 1.47 1xlyA1 LEU 169 HD13 -0.05 0.01 -0.04 -0.04 0.93 0.81 1xlyA1 LEU 169 HD23 -0.08 -0.00 -0.09 -0.04 0.89 0.68 1xlyA1 ASP 170 H -0.02 0.20 -0.22 -0.55 8.40 7.81 1xlyA1 ASP 170 HA -0.03 0.02 0.41 -0.75 4.63 4.28 1xlyA1 ASP 170 HB2 -0.01 0.16 0.11 -0.04 2.71 2.93 1xlyA1 ASP 170 HB3 -0.01 -0.03 -0.10 -0.04 2.70 2.52 1xlyA1 LEU 171 H -0.04 0.13 0.20 -0.55 8.37 8.11 1xlyA1 LEU 171 HA -0.01 0.18 0.81 -0.75 4.35 4.58 1xlyA1 LEU 171 HB2 -0.09 -0.02 0.17 -0.04 1.64 1.66 1xlyA1 LEU 171 HB3 -0.07 -0.13 -0.02 -0.04 1.64 1.38 1xlyA1 LEU 171 HG -0.03 0.15 -0.04 -0.04 1.64 1.68 1xlyA1 LEU 171 HD13 -0.07 0.00 0.04 -0.04 0.93 0.86 1xlyA1 LEU 171 HD23 0.02 0.01 0.05 -0.04 0.89 0.93 1xlyA1 GLU 172 H 0.02 0.26 0.14 -0.55 8.60 8.46 1xlyA1 GLU 172 HA 0.03 0.10 0.38 -0.75 4.29 4.05 1xlyA1 GLU 172 HB2 0.02 0.08 0.14 -0.04 2.09 2.28 1xlyA1 GLU 172 HB3 0.03 -0.01 0.11 -0.04 1.99 2.08 1xlyA1 GLU 172 HG2 0.01 -0.03 -0.14 -0.04 2.34 2.14 1xlyA1 GLU 172 HG3 0.02 0.03 0.02 -0.04 2.34 2.37 1xlyA1 VAL 173 H 0.01 0.12 -0.13 -0.55 8.24 7.70 1xlyA1 VAL 173 HA 0.11 0.12 0.14 -0.75 4.13 3.74 1xlyA1 VAL 173 HB 0.15 0.01 0.06 -0.04 2.12 2.29 1xlyA1 VAL 173 HG13 -0.41 0.01 -0.12 -0.04 0.97 0.42 1xlyA1 VAL 173 HG23 0.27 0.02 -0.01 -0.04 0.95 1.19 1xlyA1 VAL 174 H -0.14 0.17 -0.33 -0.55 8.24 7.39 1xlyA1 VAL 174 HA -0.18 0.08 0.46 -0.75 4.13 3.73 1xlyA1 VAL 174 HB -0.10 0.04 0.18 -0.04 2.12 2.19 1xlyA1 VAL 174 HG13 -0.00 0.05 -0.05 -0.04 0.97 0.93 1xlyA1 VAL 174 HG23 -0.34 -0.01 0.02 -0.04 0.95 0.58 1xlyA1 GLN 175 H 0.00 0.50 0.02 -0.55 8.47 8.45 1xlyA1 GLN 175 HA 0.03 0.04 0.44 -0.75 4.36 4.11 1xlyA1 GLN 175 HB2 0.05 0.07 0.04 -0.04 2.15 2.28 1xlyA1 GLN 175 HB3 0.04 -0.01 -0.02 -0.04 2.02 2.00 1xlyA1 GLN 175 HG2 0.00 0.02 -0.00 -0.04 2.40 2.38 1xlyA1 GLN 175 HG3 0.01 0.01 -0.07 -0.04 2.39 2.30 1xlyA1 GLN 175 HE21 0.00 0.04 -0.04 -0.04 6.97 6.93 1xlyA1 GLN 175 HE22 -0.00 -0.04 -0.05 -0.04 7.69 7.55 1xlyA1 PHE 176 H 0.20 0.56 -0.22 -0.55 8.34 8.32 1xlyA1 PHE 176 HA 0.03 0.03 0.46 -0.75 4.62 4.38 1xlyA1 PHE 176 HB2 0.03 0.02 0.02 -0.04 3.15 3.18 1xlyA1 PHE 176 HB3 0.05 0.07 0.05 -0.04 3.06 3.19 1xlyA1 PHE 176 HD2 0.06 0.01 -0.08 -0.04 7.28 7.22 1xlyA1 PHE 176 HE2 0.05 -0.00 -0.06 -0.04 7.38 7.32 1xlyA1 PHE 176 HZ 0.04 -0.00 -0.05 -0.04 7.32 7.27 1xlyA1 ALA 177 H 0.17 0.44 -0.17 -0.55 8.40 8.29 1xlyA1 ALA 177 HA -0.04 0.01 0.38 -0.75 4.34 3.93 1xlyA1 ALA 177 HB3 0.24 0.01 0.04 -0.04 1.41 1.66 1xlyA1 ILE 178 H 0.03 0.61 -0.17 -0.55 8.25 8.18 1xlyA1 ILE 178 HA 0.01 0.03 0.39 -0.75 4.18 3.85 1xlyA1 ILE 178 HB 0.02 0.00 0.17 -0.04 1.89 2.04 1xlyA1 ILE 178 HG12 0.03 0.03 -0.00 -0.04 1.49 1.50 1xlyA1 ILE 178 HG13 0.05 0.02 -0.01 -0.04 1.21 1.23 1xlyA1 ILE 178 HG23 0.01 -0.02 -0.08 -0.04 0.93 0.80 1xlyA1 ILE 178 HD13 0.02 -0.03 -0.07 -0.04 0.88 0.77 1xlyA1 LYS 179 H -0.02 0.69 0.04 -0.55 8.42 8.58 1xlyA1 LYS 179 HA -0.03 -0.01 0.26 -0.75 4.32 3.79 1xlyA1 LYS 179 HB2 0.00 0.14 0.15 -0.04 1.87 2.12 1xlyA1 LYS 179 HB3 -0.06 0.02 -0.02 -0.04 1.79 1.69 1xlyA1 LYS 179 HG2 -0.01 -0.00 0.09 -0.04 1.46 1.50 1xlyA1 LYS 179 HG3 0.01 -0.04 0.04 -0.04 1.46 1.43 1xlyA1 LYS 179 HD2 0.03 -0.04 -0.02 -0.04 1.69 1.63 1xlyA1 LYS 179 HD3 0.05 0.01 -0.04 -0.04 1.68 1.65 1xlyA1 LYS 179 HE2 0.00 0.02 -0.05 -0.04 2.99 2.92 1xlyA1 LYS 179 HE3 0.01 -0.01 -0.00 -0.04 2.99 2.95 1xlyA1 SER 180 H -0.20 0.36 -0.81 -0.55 8.46 7.26 1xlyA1 SER 180 HA -0.15 0.01 0.62 -0.75 4.49 4.22 1xlyA1 SER 180 HB2 -0.24 0.15 0.12 -0.04 3.95 3.94 1xlyA1 SER 180 HB3 -0.16 -0.13 0.17 -0.04 3.93 3.77 1xlyA1 ALA 181 H -0.05 0.27 -0.64 -0.55 8.40 7.43 1xlyA1 ALA 181 HA -0.02 -0.02 0.73 -0.75 4.34 4.28 1xlyA1 ALA 181 HB3 -0.01 -0.02 0.13 -0.04 1.41 1.47 1xlyA1 ASP 182 H -0.03 0.26 -0.45 -0.55 8.40 7.64 1xlyA1 ASP 182 HA -0.01 0.14 0.57 -0.75 4.63 4.58 1xlyA1 ASP 182 HB2 -0.02 -0.01 -0.01 -0.04 2.71 2.62 1xlyA1 ASP 182 HB3 -0.01 -0.05 0.17 -0.04 2.70 2.77 1xlyA1 GLU 183 H -0.01 0.11 -0.13 -0.55 8.60 8.02 1xlyA1 GLU 183 HA -0.00 0.17 0.38 -0.75 4.29 4.08 1xlyA1 GLU 183 HB2 -0.01 0.02 0.07 -0.04 2.09 2.14 1xlyA1 GLU 183 HB3 -0.00 0.02 0.08 -0.04 1.99 2.05 1xlyA1 GLU 183 HG2 -0.01 -0.09 -0.96 -0.04 2.34 1.23 1xlyA1 GLU 183 HG3 -0.02 0.17 -0.06 -0.04 2.34 2.39 1xlyA1 ASP 192 HA -0.03 -0.02 0.11 -0.75 4.63 3.94 1xlyA1 ASP 192 HB2 -0.02 0.01 0.04 -0.04 2.71 2.70 1xlyA1 ASP 192 HB3 -0.03 -0.03 0.17 -0.04 2.70 2.77 1xlyA1 ASN 193 H -0.02 0.20 0.02 -0.55 8.53 8.18 1xlyA1 ASN 193 HA -0.05 0.07 0.20 -0.75 4.76 4.23 1xlyA1 ASN 193 HB2 0.00 -0.13 0.19 -0.04 2.88 2.90 1xlyA1 ASN 193 HB3 -0.01 0.06 0.01 -0.04 2.79 2.81 1xlyA1 ASN 193 HD21 0.00 0.03 0.16 -0.04 7.03 7.18 1xlyA1 ASN 193 HD22 0.00 -0.01 0.51 -0.04 7.74 8.20 1xlyA1 ILE 194 H -0.21 0.31 0.27 -0.55 8.25 8.08 1xlyA1 ILE 194 HA -0.08 0.04 -0.09 -0.75 4.18 3.29 1xlyA1 ILE 194 HB -0.21 0.05 0.04 -0.04 1.89 1.73 1xlyA1 ILE 194 HG12 -0.32 -0.01 -0.19 -0.04 1.49 0.93 1xlyA1 ILE 194 HG13 -0.05 0.01 -0.01 -0.04 1.21 1.12 1xlyA1 ILE 194 HG23 -0.68 0.01 0.10 -0.04 0.93 0.32 1xlyA1 ILE 194 HD13 -0.26 -0.01 -0.07 -0.04 0.88 0.50 1xlyA1 PHE 195 H -0.21 0.06 -0.08 -0.55 8.34 7.56 1xlyA1 PHE 195 HA 0.05 0.13 0.47 -0.75 4.62 4.52 1xlyA1 PHE 195 HB2 0.05 0.02 -0.00 -0.04 3.15 3.18 1xlyA1 PHE 195 HB3 0.05 -0.02 0.12 -0.04 3.06 3.17 1xlyA1 PHE 195 HD2 0.06 0.08 -0.08 -0.04 7.28 7.30 1xlyA1 PHE 195 HE2 0.07 0.08 0.00 -0.04 7.38 7.48 1xlyA1 PHE 195 HZ 0.08 -0.01 0.02 -0.04 7.32 7.36 1xlyA1 LEU 196 H 0.08 0.47 -0.20 -0.55 8.37 8.16 1xlyA1 LEU 196 HA 0.12 0.09 -0.35 -0.75 4.35 3.45 1xlyA1 LEU 196 HB2 0.05 0.03 0.03 -0.04 1.64 1.71 1xlyA1 LEU 196 HB3 0.04 -0.31 0.17 -0.04 1.64 1.50 1xlyA1 LEU 196 HG 0.03 -0.01 -0.13 -0.04 1.64 1.49 1xlyA1 LEU 196 HD13 0.06 0.04 -0.38 -0.04 0.93 0.60 1xlyA1 LEU 196 HD23 0.03 0.01 -0.13 -0.04 0.89 0.75 1xlyA1 GLN 197 H 0.04 0.16 0.05 -0.55 8.47 8.17 1xlyA1 GLN 197 HA 0.04 0.19 0.60 -0.75 4.36 4.44 1xlyA1 GLN 197 HB2 0.03 0.01 0.01 -0.04 2.15 2.15 1xlyA1 GLN 197 HB3 0.02 -0.01 0.06 -0.04 2.02 2.05 1xlyA1 GLN 197 HG2 0.03 0.05 0.09 -0.04 2.40 2.52 1xlyA1 GLN 197 HG3 0.02 0.01 0.03 -0.04 2.39 2.41 1xlyA1 GLN 197 HE21 0.02 -0.02 0.03 -0.04 6.97 6.96 1xlyA1 GLN 197 HE22 0.01 0.02 0.03 -0.04 7.69 7.71 1xlyA1 GLU 198 H 0.06 0.00 -0.25 -0.55 8.60 7.87 1xlyA1 GLU 198 HA 0.05 0.06 0.62 -0.75 4.29 4.26 1xlyA1 GLU 198 HB2 0.07 0.05 -0.05 -0.04 2.09 2.13 1xlyA1 GLU 198 HB3 0.08 0.05 0.01 -0.04 1.99 2.09 1xlyA1 GLU 198 HG2 0.03 0.01 0.02 -0.04 2.34 2.36 1xlyA1 GLU 198 HG3 0.02 -0.00 -0.08 -0.04 2.34 2.24 1xlyA1 ILE 199 H 0.06 0.20 -0.16 -0.55 8.25 7.80 1xlyA1 ILE 199 HA 0.07 0.16 0.50 -0.75 4.18 4.16 1xlyA1 ILE 199 HB 0.05 -0.04 -0.05 -0.04 1.89 1.81 1xlyA1 ILE 199 HG12 0.04 0.29 -0.06 -0.04 1.49 1.72 1xlyA1 ILE 199 HG13 0.03 -0.03 0.00 -0.04 1.21 1.18 1xlyA1 ILE 199 HG23 0.04 0.00 0.06 -0.04 0.93 1.00 1xlyA1 ILE 199 HD13 0.04 0.01 -0.11 -0.04 0.88 0.77 1xlyA1 LEU 200 H 0.07 0.32 0.14 -0.55 8.37 8.36 1xlyA1 LEU 200 HA 0.13 0.09 0.40 -0.75 4.35 4.22 1xlyA1 LEU 200 HB2 0.31 -0.06 0.05 -0.04 1.64 1.90 1xlyA1 LEU 200 HB3 0.25 0.10 -0.23 -0.04 1.64 1.72 1xlyA1 LEU 200 HG 0.05 0.05 -0.47 -0.04 1.64 1.23 1xlyA1 LEU 200 HD13 0.09 -0.04 -0.06 -0.04 0.93 0.88 1xlyA1 LEU 200 HD23 0.08 -0.02 -0.11 -0.04 0.89 0.80 1xlyA1 PRO 201 HA 0.04 0.27 0.96 -0.51 4.44 5.20 1xlyA1 PRO 201 HB2 0.06 0.00 -0.06 -0.04 2.28 2.24 1xlyA1 PRO 201 HB3 0.05 0.04 -0.04 -0.04 2.02 2.03 1xlyA1 PRO 201 HG2 0.09 -0.01 0.07 -0.04 2.03 2.14 1xlyA1 PRO 201 HG3 0.07 0.05 -0.02 -0.04 2.03 2.10 1xlyA1 PRO 201 HD2 0.17 -0.03 0.22 -0.04 3.68 4.00 1xlyA1 PRO 201 HD3 0.14 0.15 0.20 -0.04 3.65 4.10 1xlyA1 VAL 202 H 0.14 0.00 0.09 -0.55 8.24 7.93 1xlyA1 VAL 202 HA 0.07 0.17 -0.30 -0.75 4.13 3.31 1xlyA1 VAL 202 HB 0.11 -0.25 0.13 -0.04 2.12 2.08 1xlyA1 VAL 202 HG13 0.07 0.01 0.01 -0.04 0.97 1.02 1xlyA1 VAL 202 HG23 0.18 0.01 0.06 -0.04 0.95 1.15 1xlyA1 ASN 203 H 0.11 -0.06 0.12 -0.55 8.53 8.15 1xlyA1 ASN 203 HA 0.06 0.25 -0.16 -0.75 4.76 4.16 1xlyA1 ASN 203 HB2 0.05 -0.04 0.11 -0.04 2.88 2.96 1xlyA1 ASN 203 HB3 0.04 -0.00 0.02 -0.04 2.79 2.81 1xlyA1 ASN 203 HD21 0.03 0.07 -0.02 -0.04 7.03 7.07 1xlyA1 ASN 203 HD22 0.04 -0.05 0.00 -0.04 7.74 7.69 1xlyA1 SER 204 H 0.08 0.16 0.29 -0.55 8.46 8.44 1xlyA1 SER 204 HA -0.02 0.21 0.35 -0.75 4.49 4.28 1xlyA1 SER 204 HB2 -0.02 0.08 0.25 -0.04 3.95 4.23 1xlyA1 SER 204 HB3 0.01 0.16 -0.08 -0.04 3.93 3.98 1xlyA1 GLU 205 H -0.15 0.24 0.19 -0.55 8.60 8.33 1xlyA1 GLU 205 HA -0.47 0.14 0.48 -0.75 4.29 3.69 1xlyA1 GLU 205 HB2 -0.64 0.11 0.12 -0.04 2.09 1.64 1xlyA1 GLU 205 HB3 -0.24 0.00 0.10 -0.04 1.99 1.81 1xlyA1 GLU 205 HG2 -0.23 -0.03 -0.10 -0.04 2.34 1.95 1xlyA1 GLU 205 HG3 -1.28 0.05 0.03 -0.04 2.34 1.10 1xlyA1 GLU 206 H -0.05 0.13 -0.03 -0.55 8.60 8.11 1xlyA1 GLU 206 HA 0.02 0.11 0.58 -0.75 4.29 4.25 1xlyA1 GLU 206 HB2 0.01 -0.02 0.06 -0.04 2.09 2.10 1xlyA1 GLU 206 HB3 0.01 0.09 0.01 -0.04 1.99 2.06 1xlyA1 GLU 206 HG2 -0.02 -0.08 0.09 -0.04 2.34 2.28 1xlyA1 GLU 206 HG3 -0.00 0.09 0.04 -0.04 2.34 2.43 1xlyA1 GLU 207 H 0.05 0.07 -0.29 -0.55 8.60 7.88 1xlyA1 GLU 207 HA 0.08 0.13 0.46 -0.75 4.29 4.21 1xlyA1 GLU 207 HB2 0.07 0.04 0.06 -0.04 2.09 2.22 1xlyA1 GLU 207 HB3 0.12 -0.14 0.16 -0.04 1.99 2.09 1xlyA1 GLU 207 HG2 0.15 0.04 -0.07 -0.04 2.34 2.41 1xlyA1 GLU 207 HG3 0.08 0.06 0.05 -0.04 2.34 2.48 1xlyA1 PHE 208 H 0.25 0.52 -0.01 -0.55 8.34 8.54 1xlyA1 PHE 208 HA 0.43 0.07 0.43 -0.75 4.62 4.80 1xlyA1 PHE 208 HB2 0.09 0.06 0.11 -0.04 3.15 3.37 1xlyA1 PHE 208 HB3 0.04 0.07 0.11 -0.04 3.06 3.25 1xlyA1 PHE 208 HD2 0.19 0.03 -0.17 -0.04 7.28 7.29 1xlyA1 PHE 208 HE2 -0.16 0.07 -0.05 -0.04 7.38 7.20 1xlyA1 PHE 208 HZ -0.18 0.01 -0.03 -0.04 7.32 7.08 1xlyA1 GLN 209 H 0.22 0.43 -0.31 -0.55 8.47 8.26 1xlyA1 GLN 209 HA 0.29 0.02 0.26 -0.75 4.36 4.17 1xlyA1 GLN 209 HB2 0.09 0.09 0.18 -0.04 2.15 2.46 1xlyA1 GLN 209 HB3 0.11 -0.02 0.04 -0.04 2.02 2.10 1xlyA1 GLN 209 HG2 0.18 -0.00 0.03 -0.04 2.40 2.57 1xlyA1 GLN 209 HG3 0.06 -0.07 -0.06 -0.04 2.39 2.27 1xlyA1 GLN 209 HE21 0.09 0.02 -0.18 -0.04 6.97 6.86 1xlyA1 GLN 209 HE22 0.07 -0.07 -0.14 -0.04 7.69 7.50 1xlyA1 THR 210 H 0.09 0.39 -0.26 -0.55 8.28 7.96 1xlyA1 THR 210 HA 0.01 0.04 0.41 -0.75 4.39 4.10 1xlyA1 THR 210 HB 0.04 0.12 0.19 -0.04 4.32 4.63 1xlyA1 THR 210 HG23 -0.02 -0.01 -0.13 -0.04 1.22 1.03 1xlyA1 LEU 211 H 0.03 0.51 -0.07 -0.55 8.37 8.30 1xlyA1 LEU 211 HA -0.20 0.05 0.53 -0.75 4.35 3.97 1xlyA1 LEU 211 HB2 0.01 0.11 0.13 -0.04 1.64 1.85 1xlyA1 LEU 211 HB3 -0.69 -0.02 0.05 -0.04 1.64 0.94 1xlyA1 LEU 211 HG 0.03 0.01 0.05 -0.04 1.64 1.69 1xlyA1 LEU 211 HD13 0.33 -0.00 -0.04 -0.04 0.93 1.18 1xlyA1 LEU 211 HD23 -0.16 -0.00 0.03 -0.04 0.89 0.72 1xlyA1 SER 212 H -0.02 0.40 -0.37 -0.55 8.46 7.93 1xlyA1 SER 212 HA 0.05 0.01 0.39 -0.75 4.49 4.18 1xlyA1 SER 212 HB2 0.34 -0.04 0.06 -0.04 3.95 4.27 1xlyA1 SER 212 HB3 0.05 0.14 0.06 -0.04 3.93 4.14 1xlyA1 ALA 213 H 0.01 0.46 -0.16 -0.55 8.40 8.16 1xlyA1 ALA 213 HA 0.01 0.02 0.55 -0.75 4.34 4.17 1xlyA1 ALA 213 HB3 -0.02 0.03 0.11 -0.04 1.41 1.49 1xlyA1 ALA 214 H -0.11 0.46 -0.13 -0.55 8.40 8.08 1xlyA1 ALA 214 HA -0.14 0.03 0.54 -0.75 4.34 4.02 1xlyA1 ALA 214 HB3 -0.30 0.04 0.10 -0.04 1.41 1.21 1xlyA1 TRP 215 H -0.11 0.63 -0.02 -0.55 7.97 7.93 1xlyA1 TRP 215 HA -0.25 -0.01 0.48 -0.75 4.62 4.09 1xlyA1 TRP 215 HB2 -0.29 0.08 0.20 -0.04 3.23 3.18 1xlyA1 TRP 215 HB3 -0.58 -0.02 0.00 -0.04 3.23 2.58 1xlyA1 TRP 215 HD1 -1.30 0.07 -0.09 -0.04 7.22 5.86 1xlyA1 TRP 215 HE1 -0.98 -0.00 -0.04 -0.04 10.20 9.14 1xlyA1 TRP 215 HE3 -0.24 -0.07 0.06 -0.04 7.59 7.30 1xlyA1 TRP 215 HZ2 0.01 0.05 -0.11 -0.04 7.44 7.36 1xlyA1 TRP 215 HZ3 0.08 0.01 0.04 -0.04 7.13 7.22 1xlyA1 TRP 215 HH2 0.05 -0.00 -0.06 -0.04 7.19 7.14 1xlyA1 HIS 216 H 0.09 0.66 -0.21 -0.55 8.41 8.40 1xlyA1 HIS 216 HA -0.15 -0.02 0.39 -0.75 4.63 4.10 1xlyA1 HIS 216 HB2 -0.02 0.14 0.17 -0.04 3.26 3.52 1xlyA1 HIS 216 HB3 -0.04 0.15 0.14 -0.04 3.20 3.41 1xlyA1 HIS 216 HD2 0.03 0.03 -0.03 -0.04 6.97 6.95 1xlyA1 HIS 216 HE1 0.01 -0.01 -0.03 -0.04 7.75 7.68 1xlyA1 SER 217 H 0.00 0.41 -0.34 -0.55 8.46 7.99 1xlyA1 SER 217 HA -0.03 0.01 0.49 -0.75 4.49 4.21 1xlyA1 SER 217 HB2 -0.01 0.03 0.13 -0.04 3.95 4.06 1xlyA1 SER 217 HB3 -0.09 0.15 0.19 -0.04 3.93 4.13 1xlyA1 ILE 218 H -0.18 0.52 -0.01 -0.55 8.25 8.04 1xlyA1 ILE 218 HA -0.19 0.02 0.51 -0.75 4.18 3.76 1xlyA1 ILE 218 HB -0.22 0.08 0.23 -0.04 1.89 1.94 1xlyA1 ILE 218 HG12 -0.31 -0.03 0.03 -0.04 1.49 1.14 1xlyA1 ILE 218 HG13 -0.32 0.09 0.06 -0.04 1.21 1.00 1xlyA1 ILE 218 HG23 -0.23 -0.01 -0.09 -0.04 0.93 0.55 1xlyA1 ILE 218 HD13 -0.83 -0.02 -0.07 -0.04 0.88 -0.08 1xlyA1 LEU 219 H -0.17 0.74 -0.10 -0.55 8.37 8.30 1xlyA1 LEU 219 HA -0.20 -0.02 0.35 -0.75 4.35 3.73 1xlyA1 LEU 219 HB2 -0.38 0.10 0.12 -0.04 1.64 1.45 1xlyA1 LEU 219 HB3 -0.50 -0.05 0.03 -0.04 1.64 1.08 1xlyA1 LEU 219 HG -0.08 0.09 0.06 -0.04 1.64 1.68 1xlyA1 LEU 219 HD13 -1.07 -0.01 -0.05 -0.04 0.93 -0.24 1xlyA1 LEU 219 HD23 -0.34 0.01 -0.16 -0.04 0.89 0.36 1xlyA1 ASP 220 H -0.23 0.68 -0.06 -0.55 8.40 8.24 1xlyA1 ASP 220 HA -0.12 -0.01 0.45 -0.75 4.63 4.20 1xlyA1 ASP 220 HB2 -0.31 0.17 0.18 -0.04 2.71 2.71 1xlyA1 ASP 220 HB3 -0.11 0.03 0.13 -0.04 2.70 2.71 1xlyA1 GLY 221 H -0.12 0.53 -0.21 -0.55 8.43 8.09 1xlyA1 GLY 221 HA2 -0.08 -0.00 0.56 -0.51 4.01 3.98 1xlyA1 GLY 221 HA3 -0.11 0.09 0.30 -0.51 4.01 3.78 1xlyA1 LYS 222 H -0.14 0.68 0.04 -0.55 8.42 8.44 1xlyA1 LYS 222 HA -0.11 0.00 0.65 -0.75 4.32 4.11 1xlyA1 LYS 222 HB2 -0.09 0.12 0.18 -0.04 1.87 2.03 1xlyA1 LYS 222 HB3 -0.06 -0.08 0.01 -0.04 1.79 1.61 1xlyA1 LYS 222 HG2 -0.27 0.26 0.02 -0.04 1.46 1.43 1xlyA1 LYS 222 HG3 -0.26 -0.03 -0.02 -0.04 1.46 1.12 1xlyA1 LYS 222 HD2 -0.17 -0.06 -0.02 -0.04 1.69 1.40 1xlyA1 LYS 222 HD3 -0.20 -0.02 -0.03 -0.04 1.68 1.39 1xlyA1 LYS 222 HE2 -0.63 0.01 -0.01 -0.04 2.99 2.32 1xlyA1 LYS 222 HE3 -1.25 0.01 -0.03 -0.04 2.99 1.68 1xlyA1 LEU 223 H -0.06 0.70 -0.12 -0.55 8.37 8.35 1xlyA1 LEU 223 HA -0.03 -0.02 0.50 -0.75 4.35 4.05 1xlyA1 LEU 223 HB2 -0.01 0.13 0.15 -0.04 1.64 1.87 1xlyA1 LEU 223 HB3 0.04 -0.04 0.00 -0.04 1.64 1.60 1xlyA1 LEU 223 HG 0.07 0.10 0.07 -0.04 1.64 1.84 1xlyA1 LEU 223 HD13 0.23 -0.02 -0.09 -0.04 0.93 1.00 1xlyA1 LEU 223 HD23 -0.05 -0.01 -0.03 -0.04 0.89 0.75 1xlyA1 SER 224 H -0.05 0.52 -0.10 -0.55 8.46 8.28 1xlyA1 SER 224 HA -0.03 0.04 0.60 -0.75 4.49 4.34 1xlyA1 SER 224 HB2 -0.05 0.05 0.14 -0.04 3.95 4.05 1xlyA1 SER 224 HB3 -0.03 -0.05 0.07 -0.04 3.93 3.88 1xlyA1 ALA 225 H -0.07 0.56 -0.16 -0.55 8.40 8.18 1xlyA1 ALA 225 HA -0.07 0.02 0.46 -0.75 4.34 4.00 1xlyA1 ALA 225 HB3 -0.08 0.03 0.13 -0.04 1.41 1.45 1xlyA1 LEU 226 H -0.12 0.52 -0.22 -0.55 8.37 8.01 1xlyA1 LEU 226 HA -0.31 -0.03 0.36 -0.75 4.35 3.61 1xlyA1 LEU 226 HB2 -0.14 0.19 0.18 -0.04 1.64 1.83 1xlyA1 LEU 226 HB3 -0.23 0.07 0.02 -0.04 1.64 1.46 1xlyA1 LEU 226 HG -0.13 0.05 -0.04 -0.04 1.64 1.48 1xlyA1 LEU 226 HD13 0.19 -0.01 -0.04 -0.04 0.93 1.03 1xlyA1 LEU 226 HD23 -0.76 -0.04 -0.13 -0.04 0.89 -0.07 1xlyA1 ASP 227 H -0.11 0.62 -0.07 -0.55 8.40 8.30 1xlyA1 ASP 227 HA 0.05 0.00 0.48 -0.75 4.63 4.41 1xlyA1 ASP 227 HB2 -0.02 0.13 0.18 -0.04 2.71 2.96 1xlyA1 ASP 227 HB3 0.02 -0.04 -0.02 -0.04 2.70 2.62 1xlyA1 GLU 228 H -0.07 0.46 -0.40 -0.55 8.60 8.04 1xlyA1 GLU 228 HA -0.02 0.06 0.52 -0.75 4.29 4.09 1xlyA1 GLU 228 HB2 -0.04 0.05 0.11 -0.04 2.09 2.16 1xlyA1 GLU 228 HB3 -0.06 0.12 0.17 -0.04 1.99 2.19 1xlyA1 GLU 228 HG2 -0.04 -0.01 -0.01 -0.04 2.34 2.24 1xlyA1 GLU 228 HG3 -0.04 -0.05 -0.18 -0.04 2.34 2.04 1xlyA1 GLU 229 H -0.11 0.62 0.05 -0.55 8.60 8.61 1xlyA1 GLU 229 HA -0.05 -0.00 0.57 -0.75 4.29 4.05 1xlyA1 GLU 229 HB2 -0.18 0.16 0.17 -0.04 2.09 2.19 1xlyA1 GLU 229 HB3 -0.06 -0.16 -0.04 -0.04 1.99 1.69 1xlyA1 GLU 229 HG2 -0.09 0.16 0.03 -0.04 2.34 2.40 1xlyA1 GLU 229 HG3 -0.07 0.06 -0.24 -0.04 2.34 2.05 1xlyA1 PHE 230 H -0.06 0.71 -0.15 -0.55 8.34 8.28 1xlyA1 PHE 230 HA -0.11 -0.03 0.45 -0.75 4.62 4.18 1xlyA1 PHE 230 HB2 -0.00 0.08 0.16 -0.04 3.15 3.35 1xlyA1 PHE 230 HB3 0.01 -0.02 -0.01 -0.04 3.06 3.00 1xlyA1 PHE 230 HD2 -0.04 -0.01 -0.07 -0.04 7.28 7.12 1xlyA1 PHE 230 HE2 -0.17 -0.04 -0.16 -0.04 7.38 6.96 1xlyA1 PHE 230 HZ -0.77 -0.03 -0.05 -0.04 7.32 6.43 1xlyA1 ASP 231 H 0.07 0.51 -0.23 -0.55 8.40 8.20 1xlyA1 ASP 231 HA 0.02 0.03 0.42 -0.75 4.63 4.35 1xlyA1 ASP 231 HB2 0.00 0.07 0.18 -0.04 2.71 2.92 1xlyA1 ASP 231 HB3 0.00 -0.05 0.04 -0.04 2.70 2.64 1xlyA1 VAL 232 H -0.05 0.39 -0.24 -0.55 8.24 7.80 1xlyA1 VAL 232 HA -0.10 0.05 0.43 -0.75 4.13 3.76 1xlyA1 VAL 232 HB -0.07 0.07 0.22 -0.04 2.12 2.30 1xlyA1 VAL 232 HG13 -0.09 -0.03 -0.09 -0.04 0.97 0.72 1xlyA1 VAL 232 HG23 -0.05 0.02 0.04 -0.04 0.95 0.92 1xlyA1 VAL 233 H -0.16 0.56 0.01 -0.55 8.24 8.10 1xlyA1 VAL 233 HA -0.34 0.01 0.44 -0.75 4.13 3.49 1xlyA1 VAL 233 HB -0.50 0.06 0.09 -0.04 2.12 1.73 1xlyA1 VAL 233 HG13 -0.09 0.00 0.14 -0.04 0.97 0.98 1xlyA1 VAL 233 HG23 -0.36 0.04 0.05 -0.04 0.95 0.64 1xlyA1 ALA 234 H -0.40 0.44 -0.35 -0.55 8.40 7.54 1xlyA1 ALA 234 HA -1.42 0.06 0.28 -0.75 4.34 2.50 1xlyA1 ALA 234 HB3 -0.14 0.01 0.09 -0.04 1.41 1.32 1xlyA1 THR 235 H -0.30 0.29 -0.48 -0.55 8.28 7.24 1xlyA1 THR 235 HA -0.13 0.00 0.53 -0.75 4.39 4.04 1xlyA1 THR 235 HB -0.20 0.50 0.22 -0.04 4.32 4.80 1xlyA1 THR 235 HG23 -0.09 -0.04 -0.13 -0.04 1.22 0.91 1xlyA1 LYS 236 H -0.47 0.42 -0.16 -0.55 8.42 7.66 1xlyA1 LYS 236 HA -0.12 -0.03 0.36 -0.75 4.32 3.78 1xlyA1 LYS 236 HB2 -0.55 0.16 0.05 -0.04 1.87 1.49 1xlyA1 LYS 236 HB3 -0.02 -0.05 0.20 -0.04 1.79 1.88 1xlyA1 LYS 236 HG2 -0.09 -0.13 0.09 -0.04 1.46 1.29 1xlyA1 LYS 236 HG3 -0.25 -0.03 0.14 -0.04 1.46 1.28 1xlyA1 LYS 236 HD2 -0.38 0.06 0.16 -0.04 1.69 1.48 1xlyA1 LYS 236 HD3 0.01 0.21 0.09 -0.04 1.68 1.95 1xlyA1 LYS 236 HE2 -0.08 -0.14 0.02 -0.04 2.99 2.76 1xlyA1 LYS 236 HE3 -0.09 -0.19 0.03 -0.04 2.99 2.70 1xlyA1 TRP 237 H -0.21 0.40 -0.83 -0.55 7.97 6.77 1xlyA1 TRP 237 HA -0.67 0.18 0.57 -0.75 4.62 3.94 1xlyA1 TRP 237 HB2 -0.18 0.08 0.04 -0.04 3.23 3.12 1xlyA1 TRP 237 HB3 -0.63 -0.06 0.03 -0.04 3.23 2.53 1xlyA1 TRP 237 HD1 -0.12 0.15 -0.36 -0.04 7.22 6.85 1xlyA1 TRP 237 HE1 0.03 0.13 -0.10 -0.04 10.20 10.21 1xlyA1 TRP 237 HE3 0.01 0.01 -0.14 -0.04 7.59 7.43 1xlyA1 TRP 237 HZ2 -0.47 -0.00 -0.23 -0.04 7.44 6.70 1xlyA1 TRP 237 HZ3 -0.08 0.04 0.01 -0.04 7.13 7.05 1xlyA1 TRP 237 HH2 -0.45 -0.08 -0.09 -0.04 7.19 6.53