============================================================================= 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. PHE 13 1.000 51.047 108.380 55.634 -99.200 -91.000 HIS 32 0.900 55.796 106.702 56.683 -99.200 -91.000 HIS 45 0.900 35.466 113.003 54.901 -99.200 -91.000 HIS 64 0.900 49.495 96.093 61.648 -99.200 -91.000 TYR 70 0.840 48.639 83.705 45.651 -99.200 -91.000 PHE 74 1.000 46.690 97.481 57.887 -99.200 -91.000 TYR 75 0.840 53.210 100.004 53.584 -99.200 -91.000 PHE 78 1.000 46.855 107.409 59.472 -99.200 -91.000 TYR 79 0.840 42.504 109.246 66.441 -99.200 -91.000 HIS 90 0.900 52.446 102.433 43.839 -99.200 -91.000 TYR 124 0.840 46.134 84.469 54.155 -99.200 -91.000 HIS 129 0.900 43.748 86.387 58.970 -99.200 -91.000 HIS 133 0.900 37.275 91.087 48.337 -99.200 -91.000 PHE 154 1.000 41.446 91.878 52.675 -99.200 -91.000 TYR 170 0.840 31.743 93.861 39.053 -99.200 -91.000 HIS 180 0.900 24.720 89.338 55.925 -99.200 -91.000 TYR 181 0.840 29.565 88.511 49.835 -99.200 -91.000 TRP 188 1.040 27.168 86.392 40.581 -99.200 -91.000 TRP6 188 1.020 25.664 85.174 39.232 -99.200 -91.000 TYR 202 0.840 28.254 94.728 34.745 -99.200 -91.000 PHE 216 1.000 36.085 87.367 21.765 -99.200 -91.000 PHE 229 1.000 13.468 96.914 39.822 -99.200 -91.000 TYR 234 0.840 19.565 90.520 31.727 -99.200 -91.000 PHE 248 1.000 37.275 83.577 25.802 -99.200 -91.000 PHE 252 1.000 38.428 81.385 31.174 -99.200 -91.000 PHE 255 1.000 37.526 78.448 37.411 -99.200 -91.000 HIS 276 0.900 37.044 73.252 35.934 -99.200 -91.000 PHE 278 1.000 40.728 78.482 33.768 -99.200 -91.000 PHE 289 1.000 50.025 88.868 35.801 -99.200 -91.000 TRP 292 1.040 49.528 89.822 28.604 -99.200 -91.000 TRP6 292 1.020 48.070 90.762 30.210 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1s9iA1 GLN 60 HA 0.04 -0.09 0.20 -0.75 4.36 3.75 1s9iA1 GLN 60 HB2 0.03 0.00 0.05 -0.04 2.15 2.19 1s9iA1 GLN 60 HB3 0.00 0.02 0.13 -0.04 2.02 2.12 1s9iA1 GLN 60 HG2 0.07 -0.06 -0.03 -0.04 2.40 2.35 1s9iA1 GLN 60 HG3 0.07 -0.01 -0.01 -0.04 2.39 2.40 1s9iA1 GLN 60 HE21 -0.14 0.09 -0.14 -0.04 6.97 6.73 1s9iA1 GLN 60 HE22 -0.02 -0.39 -0.41 -0.04 7.69 6.84 1s9iA1 LYS 61 H 0.02 0.14 -0.07 -0.55 8.42 7.96 1s9iA1 LYS 61 HA -0.00 0.16 0.24 -0.75 4.32 3.97 1s9iA1 LYS 61 HB2 0.01 0.00 0.01 -0.04 1.87 1.85 1s9iA1 LYS 61 HB3 0.02 -0.05 0.21 -0.04 1.79 1.93 1s9iA1 LYS 61 HG2 0.02 -0.04 0.05 -0.04 1.46 1.45 1s9iA1 LYS 61 HG3 0.01 0.06 0.12 -0.04 1.46 1.60 1s9iA1 LYS 61 HD2 0.00 -0.06 -0.00 -0.04 1.69 1.59 1s9iA1 LYS 61 HD3 0.01 -0.00 0.01 -0.04 1.68 1.66 1s9iA1 LYS 61 HE2 -0.01 -0.06 -0.02 -0.04 2.99 2.85 1s9iA1 LYS 61 HE3 -0.01 0.13 0.13 -0.04 2.99 3.20 1s9iA1 ALA 62 H 0.06 0.06 -0.09 -0.55 8.40 7.89 1s9iA1 ALA 62 HA 0.07 0.08 0.46 -0.75 4.34 4.20 1s9iA1 ALA 62 HB3 0.19 0.01 0.01 -0.04 1.41 1.57 1s9iA1 LYS 63 H 0.07 0.23 0.19 -0.55 8.42 8.35 1s9iA1 LYS 63 HA 0.09 0.14 0.89 -0.75 4.32 4.69 1s9iA1 LYS 63 HB2 0.03 -0.05 -0.01 -0.04 1.87 1.80 1s9iA1 LYS 63 HB3 0.04 0.14 -0.19 -0.04 1.79 1.74 1s9iA1 LYS 63 HG2 0.03 0.01 -0.06 -0.04 1.46 1.40 1s9iA1 LYS 63 HG3 0.02 -0.00 -0.03 -0.04 1.46 1.41 1s9iA1 LYS 63 HD2 0.03 0.04 0.04 -0.04 1.69 1.76 1s9iA1 LYS 63 HD3 0.04 -0.10 0.16 -0.04 1.68 1.74 1s9iA1 LYS 63 HE2 0.02 0.01 0.06 -0.04 2.99 3.04 1s9iA1 LYS 63 HE3 0.03 0.00 0.07 -0.04 2.99 3.05 1s9iA1 VAL 64 H 0.05 0.09 0.17 -0.55 8.24 8.01 1s9iA1 VAL 64 HA 0.04 0.30 1.06 -0.75 4.13 4.77 1s9iA1 VAL 64 HB 0.04 -0.05 -0.07 -0.04 2.12 2.00 1s9iA1 VAL 64 HG13 0.16 0.01 -0.10 -0.04 0.97 1.00 1s9iA1 VAL 64 HG23 -0.04 0.02 -0.29 -0.04 0.95 0.60 1s9iA1 GLY 65 H 0.01 -0.06 0.19 -0.55 8.43 8.02 1s9iA1 GLY 65 HA2 0.03 0.04 0.33 -0.51 4.01 3.91 1s9iA1 GLY 65 HA3 0.03 0.11 0.33 -0.51 4.01 3.97 1s9iA1 GLU 66 H 0.01 0.02 0.18 -0.55 8.60 8.27 1s9iA1 GLU 66 HA 0.03 0.14 0.77 -0.75 4.29 4.46 1s9iA1 GLU 66 HB2 0.00 -0.02 0.16 -0.04 2.09 2.18 1s9iA1 GLU 66 HB3 -0.01 0.01 0.10 -0.04 1.99 2.05 1s9iA1 GLU 66 HG2 0.00 -0.01 -0.01 -0.04 2.34 2.28 1s9iA1 GLU 66 HG3 0.01 0.03 -0.01 -0.04 2.34 2.32 1s9iA1 LEU 67 H 0.01 0.19 0.09 -0.55 8.37 8.11 1s9iA1 LEU 67 HA 0.01 0.07 0.23 -0.75 4.35 3.91 1s9iA1 LEU 67 HB2 -0.04 -0.03 -0.09 -0.04 1.64 1.43 1s9iA1 LEU 67 HB3 0.20 0.02 -0.19 -0.04 1.64 1.63 1s9iA1 LEU 67 HG 0.03 0.05 -0.26 -0.04 1.64 1.41 1s9iA1 LEU 67 HD13 0.14 0.03 0.07 -0.04 0.93 1.13 1s9iA1 LEU 67 HD23 0.21 -0.00 -0.32 -0.04 0.89 0.74 1s9iA1 LYS 68 H -0.13 0.19 0.13 -0.55 8.42 8.06 1s9iA1 LYS 68 HA -0.26 0.18 0.85 -0.75 4.32 4.34 1s9iA1 LYS 68 HB2 -0.17 -0.02 0.07 -0.04 1.87 1.72 1s9iA1 LYS 68 HB3 -0.13 -0.06 0.02 -0.04 1.79 1.58 1s9iA1 LYS 68 HG2 -0.11 0.06 -0.21 -0.04 1.46 1.16 1s9iA1 LYS 68 HG3 -0.11 0.04 -0.03 -0.04 1.46 1.33 1s9iA1 LYS 68 HD2 -0.08 0.01 -0.03 -0.04 1.69 1.55 1s9iA1 LYS 68 HD3 -0.11 -0.04 0.01 -0.04 1.68 1.50 1s9iA1 LYS 68 HE2 -0.06 0.04 -0.17 -0.04 2.99 2.76 1s9iA1 LYS 68 HE3 -0.05 -0.00 -0.06 -0.04 2.99 2.84 1s9iA1 ASP 69 H -0.21 0.20 0.10 -0.55 8.40 7.94 1s9iA1 ASP 69 HA 0.21 0.11 0.28 -0.75 4.63 4.48 1s9iA1 ASP 69 HB2 0.04 0.06 0.06 -0.04 2.71 2.83 1s9iA1 ASP 69 HB3 -0.01 -0.05 0.10 -0.04 2.70 2.71 1s9iA1 ASP 70 H -0.03 0.05 -0.16 -0.55 8.40 7.71 1s9iA1 ASP 70 HA 0.03 0.19 0.46 -0.75 4.63 4.56 1s9iA1 ASP 70 HB2 -0.05 -0.04 0.02 -0.04 2.71 2.60 1s9iA1 ASP 70 HB3 -0.03 0.06 0.10 -0.04 2.70 2.78 1s9iA1 ASP 71 H -0.13 0.29 -0.58 -0.55 8.40 7.43 1s9iA1 ASP 71 HA -0.25 0.10 0.65 -0.75 4.63 4.38 1s9iA1 ASP 71 HB2 -0.37 0.16 0.14 -0.04 2.71 2.60 1s9iA1 ASP 71 HB3 -0.84 -0.08 0.08 -0.04 2.70 1.82 1s9iA1 PHE 72 H 0.09 0.30 -0.33 -0.55 8.34 7.85 1s9iA1 PHE 72 HA 0.04 0.33 0.82 -0.75 4.62 5.05 1s9iA1 PHE 72 HB2 0.06 0.16 0.03 -0.04 3.15 3.36 1s9iA1 PHE 72 HB3 0.05 -0.08 -0.12 -0.04 3.06 2.87 1s9iA1 PHE 72 HD2 0.05 0.04 -0.17 -0.04 7.28 7.17 1s9iA1 PHE 72 HE2 -0.12 -0.04 -0.33 -0.04 7.38 6.85 1s9iA1 PHE 72 HZ 0.01 -0.02 -0.23 -0.04 7.32 7.04 1s9iA1 GLU 73 H 0.18 0.13 0.17 -0.55 8.60 8.54 1s9iA1 GLU 73 HA 0.06 0.12 0.84 -0.75 4.29 4.56 1s9iA1 GLU 73 HB2 0.01 0.07 -0.21 -0.04 2.09 1.92 1s9iA1 GLU 73 HB3 0.02 -0.07 0.04 -0.04 1.99 1.94 1s9iA1 GLU 73 HG2 0.02 0.04 -0.01 -0.04 2.34 2.34 1s9iA1 GLU 73 HG3 0.01 0.02 -0.03 -0.04 2.34 2.30 1s9iA1 ARG 74 H 0.05 0.14 0.07 -0.55 8.46 8.17 1s9iA1 ARG 74 HA 0.03 0.07 0.44 -0.75 4.34 4.12 1s9iA1 ARG 74 HB2 0.03 -0.04 0.13 -0.04 1.90 1.98 1s9iA1 ARG 74 HB3 0.02 0.06 -0.03 -0.04 1.80 1.80 1s9iA1 ARG 74 HG2 0.01 0.05 -0.10 -0.04 1.67 1.59 1s9iA1 ARG 74 HG3 0.02 -0.03 -0.05 -0.04 1.67 1.56 1s9iA1 ARG 74 HD2 0.01 0.01 -0.07 -0.04 3.22 3.13 1s9iA1 ARG 74 HD3 0.01 -0.01 -0.07 -0.04 3.22 3.11 1s9iA1 ILE 75 H 0.01 0.73 0.43 -0.55 8.25 8.86 1s9iA1 ILE 75 HA 0.00 0.14 0.90 -0.75 4.18 4.47 1s9iA1 ILE 75 HB -0.02 -0.10 0.09 -0.04 1.89 1.82 1s9iA1 ILE 75 HG12 -0.00 -0.01 -0.11 -0.04 1.49 1.32 1s9iA1 ILE 75 HG13 0.01 0.16 -0.14 -0.04 1.21 1.21 1s9iA1 ILE 75 HG23 -0.02 -0.01 -0.10 -0.04 0.93 0.77 1s9iA1 ILE 75 HD13 -0.02 -0.03 -0.29 -0.04 0.88 0.49 1s9iA1 SER 76 H -0.01 0.20 0.28 -0.55 8.46 8.39 1s9iA1 SER 76 HA 0.00 0.21 0.93 -0.75 4.49 4.87 1s9iA1 SER 76 HB2 0.00 -0.05 -0.02 -0.04 3.95 3.85 1s9iA1 SER 76 HB3 0.01 0.09 0.11 -0.04 3.93 4.10 1s9iA1 GLU 77 H 0.01 0.19 0.18 -0.55 8.60 8.43 1s9iA1 GLU 77 HA 0.01 0.08 0.95 -0.75 4.29 4.58 1s9iA1 GLU 77 HB2 0.01 0.00 0.12 -0.04 2.09 2.18 1s9iA1 GLU 77 HB3 0.01 0.04 0.04 -0.04 1.99 2.03 1s9iA1 GLU 77 HG2 0.01 0.00 -0.00 -0.04 2.34 2.30 1s9iA1 GLU 77 HG3 0.01 -0.00 0.11 -0.04 2.34 2.42 1s9iA1 LEU 78 H 0.02 0.54 0.40 -0.55 8.37 8.77 1s9iA1 LEU 78 HA 0.04 0.20 0.85 -0.75 4.35 4.68 1s9iA1 LEU 78 HB2 0.03 0.07 -0.34 -0.04 1.64 1.37 1s9iA1 LEU 78 HB3 0.05 -0.02 -0.11 -0.04 1.64 1.52 1s9iA1 LEU 78 HG 0.05 -0.08 -0.30 -0.04 1.64 1.26 1s9iA1 LEU 78 HD13 0.11 -0.01 -0.29 -0.04 0.93 0.69 1s9iA1 LEU 78 HD23 0.10 0.02 -0.06 -0.04 0.89 0.92 1s9iA1 GLY 79 H 0.02 0.26 0.27 -0.55 8.43 8.44 1s9iA1 GLY 79 HA2 0.01 0.04 0.31 -0.51 4.01 3.86 1s9iA1 GLY 79 HA3 0.02 0.18 0.68 -0.51 4.01 4.38 1s9iA1 ALA 80 H 0.01 0.33 0.24 -0.55 8.40 8.44 1s9iA1 ALA 80 HA 0.01 0.10 0.64 -0.75 4.34 4.33 1s9iA1 ALA 80 HB3 0.00 0.01 0.10 -0.04 1.41 1.48 1s9iA1 GLY 81 H 0.00 0.49 0.24 -0.55 8.43 8.62 1s9iA1 GLY 81 HA2 0.01 -0.03 0.38 -0.51 4.01 3.85 1s9iA1 GLY 81 HA3 0.01 0.17 0.58 -0.51 4.01 4.25 1s9iA1 ASN 82 H 0.01 0.16 0.16 -0.55 8.53 8.31 1s9iA1 ASN 82 HA 0.01 0.06 0.40 -0.75 4.76 4.49 1s9iA1 ASN 82 HB2 0.02 -0.05 -0.13 -0.04 2.88 2.68 1s9iA1 ASN 82 HB3 0.01 0.06 0.12 -0.04 2.79 2.94 1s9iA1 ASN 82 HD21 0.03 0.04 0.02 -0.04 7.03 7.08 1s9iA1 ASN 82 HD22 0.03 -0.04 0.06 -0.04 7.74 7.76 1s9iA1 GLY 83 H 0.01 -0.03 -0.16 -0.55 8.43 7.70 1s9iA1 GLY 83 HA2 0.01 -0.05 0.33 -0.51 4.01 3.79 1s9iA1 GLY 83 HA3 0.00 0.09 0.50 -0.51 4.01 4.09 1s9iA1 GLY 84 H 0.00 0.08 0.08 -0.55 8.43 8.05 1s9iA1 GLY 84 HA2 -0.01 0.14 0.31 -0.51 4.01 3.95 1s9iA1 GLY 84 HA3 -0.01 0.12 0.30 -0.51 4.01 3.91 1s9iA1 VAL 85 H -0.01 0.13 0.10 -0.55 8.24 7.91 1s9iA1 VAL 85 HA 0.00 0.19 1.06 -0.75 4.13 4.63 1s9iA1 VAL 85 HB -0.00 -0.06 0.21 -0.04 2.12 2.23 1s9iA1 VAL 85 HG13 -0.00 0.01 0.02 -0.04 0.97 0.96 1s9iA1 VAL 85 HG23 0.01 0.08 -0.08 -0.04 0.95 0.91 1s9iA1 VAL 86 H 0.00 0.50 0.22 -0.55 8.24 8.41 1s9iA1 VAL 86 HA -0.01 0.23 0.66 -0.75 4.13 4.26 1s9iA1 VAL 86 HB 0.02 -0.04 -0.02 -0.04 2.12 2.05 1s9iA1 VAL 86 HG13 0.03 -0.00 -0.18 -0.04 0.97 0.78 1s9iA1 VAL 86 HG23 0.01 0.01 -0.16 -0.04 0.95 0.77 1s9iA1 THR 87 H -0.01 0.56 0.43 -0.55 8.28 8.71 1s9iA1 THR 87 HA 0.01 0.01 1.13 -0.75 4.39 4.78 1s9iA1 THR 87 HB -0.02 -0.06 -0.02 -0.04 4.32 4.18 1s9iA1 THR 87 HG23 0.00 0.03 0.02 -0.04 1.22 1.23 1s9iA1 LYS 88 H 0.01 0.56 0.25 -0.55 8.42 8.68 1s9iA1 LYS 88 HA -0.02 0.19 0.85 -0.75 4.32 4.59 1s9iA1 LYS 88 HB2 -0.01 0.02 0.03 -0.04 1.87 1.88 1s9iA1 LYS 88 HB3 -0.03 -0.39 0.30 -0.04 1.79 1.63 1s9iA1 LYS 88 HG2 -0.13 0.05 -0.09 -0.04 1.46 1.25 1s9iA1 LYS 88 HG3 -0.28 0.03 -0.02 -0.04 1.46 1.15 1s9iA1 LYS 88 HD2 -0.05 -0.08 -0.01 -0.04 1.69 1.52 1s9iA1 LYS 88 HD3 -0.12 0.02 -0.05 -0.04 1.68 1.49 1s9iA1 LYS 88 HE2 -0.21 -0.00 -0.08 -0.04 2.99 2.66 1s9iA1 LYS 88 HE3 0.00 0.03 -0.05 -0.04 2.99 2.93 1s9iA1 VAL 89 H 0.00 0.66 0.36 -0.55 8.24 8.72 1s9iA1 VAL 89 HA 0.05 0.31 0.96 -0.75 4.13 4.69 1s9iA1 VAL 89 HB 0.25 -0.09 -0.11 -0.04 2.12 2.12 1s9iA1 VAL 89 HG13 0.01 -0.02 -0.41 -0.04 0.97 0.51 1s9iA1 VAL 89 HG23 0.02 0.01 -0.19 -0.04 0.95 0.76 1s9iA1 GLN 90 H 0.09 0.40 0.28 -0.55 8.47 8.69 1s9iA1 GLN 90 HA 0.04 0.16 0.86 -0.75 4.36 4.67 1s9iA1 GLN 90 HB2 0.01 0.05 -0.01 -0.04 2.15 2.17 1s9iA1 GLN 90 HB3 0.00 0.01 -0.14 -0.04 2.02 1.85 1s9iA1 GLN 90 HG2 -0.01 -0.02 -0.16 -0.04 2.40 2.17 1s9iA1 GLN 90 HG3 -0.01 0.01 -0.11 -0.04 2.39 2.25 1s9iA1 GLN 90 HE21 -0.02 -0.01 -0.01 -0.04 6.97 6.90 1s9iA1 GLN 90 HE22 -0.01 0.02 -0.07 -0.04 7.69 7.58 1s9iA1 HIS 91 H 0.05 0.27 0.01 -0.55 8.41 8.19 1s9iA1 HIS 91 HA -0.34 0.36 0.77 -0.75 4.63 4.67 1s9iA1 HIS 91 HB2 -0.19 0.15 0.05 -0.04 3.26 3.23 1s9iA1 HIS 91 HB3 -0.17 -0.25 0.03 -0.04 3.20 2.76 1s9iA1 HIS 91 HD2 -1.47 0.05 -0.21 -0.04 6.97 5.30 1s9iA1 HIS 91 HE1 -0.17 0.03 -0.19 -0.04 7.75 7.37 1s9iA1 ARG 92 H -0.45 0.59 0.29 -0.55 8.46 8.35 1s9iA1 ARG 92 HA -0.14 0.07 0.43 -0.75 4.34 3.95 1s9iA1 ARG 92 HB2 -0.25 0.12 0.22 -0.04 1.90 1.95 1s9iA1 ARG 92 HB3 -0.23 -0.02 0.04 -0.04 1.80 1.55 1s9iA1 ARG 92 HG2 -0.11 -0.04 -0.00 -0.04 1.67 1.49 1s9iA1 ARG 92 HG3 -0.10 -0.00 0.01 -0.04 1.67 1.53 1s9iA1 ARG 92 HD2 -0.11 -0.04 -0.00 -0.04 3.22 3.04 1s9iA1 ARG 92 HD3 -0.07 -0.04 -0.02 -0.04 3.22 3.05 1s9iA1 PRO 93 HA -0.12 0.19 0.57 -0.51 4.44 4.57 1s9iA1 PRO 93 HB2 -0.11 0.07 0.20 -0.04 2.28 2.40 1s9iA1 PRO 93 HB3 -0.16 0.02 0.07 -0.04 2.02 1.91 1s9iA1 PRO 93 HG2 -0.36 0.05 -0.04 -0.04 2.03 1.63 1s9iA1 PRO 93 HG3 -0.35 0.01 0.04 -0.04 2.03 1.70 1s9iA1 PRO 93 HD2 -1.26 0.04 -0.13 -0.04 3.68 2.30 1s9iA1 PRO 93 HD3 -0.66 0.06 0.21 -0.04 3.65 3.22 1s9iA1 SER 94 H -0.08 0.01 -0.58 -0.55 8.46 7.27 1s9iA1 SER 94 HA -0.00 0.14 0.36 -0.75 4.49 4.23 1s9iA1 SER 94 HB2 0.04 0.02 0.02 -0.04 3.95 3.98 1s9iA1 SER 94 HB3 0.08 0.16 -0.08 -0.04 3.93 4.06 1s9iA1 GLY 95 H -0.03 0.29 0.05 -0.55 8.43 8.18 1s9iA1 GLY 95 HA2 -0.02 0.11 0.33 -0.51 4.01 3.92 1s9iA1 GLY 95 HA3 -0.01 0.08 0.49 -0.51 4.01 4.05 1s9iA1 LEU 96 H 0.01 0.03 -0.12 -0.55 8.37 7.74 1s9iA1 LEU 96 HA 0.01 0.20 0.74 -0.75 4.35 4.55 1s9iA1 LEU 96 HB2 -0.04 -0.06 -0.11 -0.04 1.64 1.39 1s9iA1 LEU 96 HB3 -0.13 -0.01 -0.15 -0.04 1.64 1.30 1s9iA1 LEU 96 HG 0.03 0.10 -0.11 -0.04 1.64 1.62 1s9iA1 LEU 96 HD13 0.05 0.01 -0.11 -0.04 0.93 0.83 1s9iA1 LEU 96 HD23 0.10 0.00 -0.10 -0.04 0.89 0.86 1s9iA1 ILE 97 H 0.01 0.21 0.16 -0.55 8.25 8.08 1s9iA1 ILE 97 HA -0.02 0.21 0.71 -0.75 4.18 4.33 1s9iA1 ILE 97 HB -0.19 0.01 0.05 -0.04 1.89 1.71 1s9iA1 ILE 97 HG12 0.01 0.05 0.14 -0.04 1.49 1.65 1s9iA1 ILE 97 HG13 0.05 -0.07 0.23 -0.04 1.21 1.38 1s9iA1 ILE 97 HG23 -0.05 0.01 -0.03 -0.04 0.93 0.82 1s9iA1 ILE 97 HD13 0.04 0.00 0.04 -0.04 0.88 0.92 1s9iA1 MET 98 H 0.00 0.34 0.35 -0.55 8.47 8.62 1s9iA1 MET 98 HA 0.14 0.07 0.98 -0.75 4.52 4.95 1s9iA1 MET 98 HB2 0.03 0.06 -0.02 -0.04 2.15 2.18 1s9iA1 MET 98 HB3 -0.23 -0.04 -0.04 -0.04 2.03 1.68 1s9iA1 MET 98 HG2 -0.10 0.19 0.03 -0.04 2.63 2.72 1s9iA1 MET 98 HG3 0.12 -0.06 -0.16 -0.04 2.56 2.42 1s9iA1 MET 98 HE3 -0.12 -0.01 -0.18 -0.04 2.10 1.74 1s9iA1 ALA 99 H 0.18 0.78 0.26 -0.55 8.40 9.07 1s9iA1 ALA 99 HA 0.06 0.30 0.98 -0.75 4.34 4.93 1s9iA1 ALA 99 HB3 0.12 -0.02 -0.08 -0.04 1.41 1.39 1s9iA1 ARG 100 H -0.01 0.58 0.33 -0.55 8.46 8.80 1s9iA1 ARG 100 HA -0.08 0.26 1.01 -0.75 4.34 4.78 1s9iA1 ARG 100 HB2 -0.23 -0.03 -0.17 -0.04 1.90 1.43 1s9iA1 ARG 100 HB3 -0.13 -0.01 0.04 -0.04 1.80 1.66 1s9iA1 ARG 100 HG2 -0.24 0.05 -0.20 -0.04 1.67 1.24 1s9iA1 ARG 100 HG3 -0.46 -0.03 -0.19 -0.04 1.67 0.94 1s9iA1 ARG 100 HD2 -0.15 -0.03 -0.18 -0.04 3.22 2.82 1s9iA1 ARG 100 HD3 -0.17 0.03 -0.35 -0.04 3.22 2.69 1s9iA1 LYS 101 H -0.09 0.66 0.26 -0.55 8.42 8.71 1s9iA1 LYS 101 HA -0.04 0.29 0.89 -0.75 4.32 4.71 1s9iA1 LYS 101 HB2 -0.03 0.03 -0.02 -0.04 1.87 1.81 1s9iA1 LYS 101 HB3 -0.06 -0.08 0.10 -0.04 1.79 1.72 1s9iA1 LYS 101 HG2 -0.03 -0.11 -0.21 -0.04 1.46 1.06 1s9iA1 LYS 101 HG3 -0.02 -0.01 -0.23 -0.04 1.46 1.16 1s9iA1 LYS 101 HD2 -0.05 -0.03 -0.06 -0.04 1.69 1.51 1s9iA1 LYS 101 HD3 -0.04 0.08 -0.09 -0.04 1.68 1.60 1s9iA1 LYS 101 HE2 -0.01 -0.03 -0.16 -0.04 2.99 2.74 1s9iA1 LYS 101 HE3 -0.03 -0.03 -0.10 -0.04 2.99 2.80 1s9iA1 LEU 102 H -0.04 0.59 0.26 -0.55 8.37 8.64 1s9iA1 LEU 102 HA -0.08 0.36 0.81 -0.75 4.35 4.69 1s9iA1 LEU 102 HB2 0.00 -0.04 0.27 -0.04 1.64 1.83 1s9iA1 LEU 102 HB3 0.04 -0.02 -0.00 -0.04 1.64 1.62 1s9iA1 LEU 102 HG 0.02 -0.02 -0.02 -0.04 1.64 1.57 1s9iA1 LEU 102 HD13 -0.06 0.02 -0.14 -0.04 0.93 0.70 1s9iA1 LEU 102 HD23 -0.03 -0.01 -0.07 -0.04 0.89 0.74 1s9iA1 ILE 103 H -0.07 0.50 0.08 -0.55 8.25 8.21 1s9iA1 ILE 103 HA -0.00 0.12 0.67 -0.75 4.18 4.21 1s9iA1 ILE 103 HB -0.05 -0.05 0.18 -0.04 1.89 1.92 1s9iA1 ILE 103 HG12 -0.04 0.17 0.06 -0.04 1.49 1.64 1s9iA1 ILE 103 HG13 -0.03 -0.06 -0.06 -0.04 1.21 1.01 1s9iA1 ILE 103 HG23 -0.02 -0.00 -0.11 -0.04 0.93 0.75 1s9iA1 ILE 103 HD13 -0.07 -0.01 -0.04 -0.04 0.88 0.72 1s9iA1 HIS 104 H 0.10 0.20 -0.12 -0.55 8.41 8.04 1s9iA1 HIS 104 HA -0.02 0.07 0.45 -0.75 4.63 4.37 1s9iA1 HIS 104 HB2 -0.01 0.02 0.04 -0.04 3.26 3.27 1s9iA1 HIS 104 HB3 -0.01 -0.02 0.18 -0.04 3.20 3.31 1s9iA1 HIS 104 HD2 -0.00 -0.02 -0.10 -0.04 6.97 6.80 1s9iA1 HIS 104 HE1 0.00 0.01 0.02 -0.04 7.75 7.74 1s9iA1 LEU 105 H -0.07 0.39 0.14 -0.55 8.37 8.29 1s9iA1 LEU 105 HA 0.01 0.06 0.47 -0.75 4.35 4.14 1s9iA1 LEU 105 HB2 -0.04 0.01 0.08 -0.04 1.64 1.65 1s9iA1 LEU 105 HB3 -0.02 0.07 -0.14 -0.04 1.64 1.50 1s9iA1 LEU 105 HG -0.01 -0.00 -0.16 -0.04 1.64 1.43 1s9iA1 LEU 105 HD13 -0.02 -0.01 -0.06 -0.04 0.93 0.80 1s9iA1 LEU 105 HD23 -0.00 -0.00 -0.06 -0.04 0.89 0.78 1s9iA1 GLU 106 H 0.02 0.12 0.14 -0.55 8.60 8.33 1s9iA1 GLU 106 HA 0.03 0.08 0.26 -0.75 4.29 3.90 1s9iA1 GLU 106 HB2 0.01 -0.15 0.21 -0.04 2.09 2.12 1s9iA1 GLU 106 HB3 0.03 0.01 0.08 -0.04 1.99 2.07 1s9iA1 GLU 106 HG2 0.03 0.01 0.09 -0.04 2.34 2.43 1s9iA1 GLU 106 HG3 0.04 0.07 0.16 -0.04 2.34 2.57 1s9iA1 ILE 107 H 0.00 0.07 0.10 -0.55 8.25 7.87 1s9iA1 ILE 107 HA -0.00 -0.00 0.34 -0.75 4.18 3.77 1s9iA1 ILE 107 HB -0.00 0.04 0.15 -0.04 1.89 2.05 1s9iA1 ILE 107 HG12 -0.01 -0.02 0.03 -0.04 1.49 1.45 1s9iA1 ILE 107 HG13 -0.00 -0.11 0.11 -0.04 1.21 1.17 1s9iA1 ILE 107 HG23 -0.01 -0.01 -0.11 -0.04 0.93 0.76 1s9iA1 ILE 107 HD13 0.00 0.02 0.04 -0.04 0.88 0.90 1s9iA1 LYS 108 H -0.01 0.04 0.14 -0.55 8.42 8.03 1s9iA1 LYS 108 HA -0.02 0.14 0.89 -0.75 4.32 4.58 1s9iA1 LYS 108 HB2 -0.01 0.30 -0.11 -0.04 1.87 2.00 1s9iA1 LYS 108 HB3 -0.01 -0.05 0.14 -0.04 1.79 1.83 1s9iA1 LYS 108 HG2 -0.02 -0.04 0.16 -0.04 1.46 1.52 1s9iA1 LYS 108 HG3 -0.00 0.07 0.10 -0.04 1.46 1.58 1s9iA1 LYS 108 HD2 0.01 0.04 0.03 -0.04 1.69 1.73 1s9iA1 LYS 108 HD3 0.00 -0.01 0.08 -0.04 1.68 1.72 1s9iA1 LYS 108 HE2 0.02 0.02 0.05 -0.04 2.99 3.04 1s9iA1 LYS 108 HE3 0.08 -0.08 0.05 -0.04 2.99 2.99 1s9iA1 PRO 109 HA -0.03 0.30 0.82 -0.51 4.44 5.02 1s9iA1 PRO 109 HB2 -0.02 -0.22 0.27 -0.04 2.28 2.27 1s9iA1 PRO 109 HB3 -0.02 0.15 0.15 -0.04 2.02 2.26 1s9iA1 PRO 109 HG2 -0.01 0.09 0.06 -0.04 2.03 2.13 1s9iA1 PRO 109 HG3 -0.01 0.10 0.06 -0.04 2.03 2.14 1s9iA1 PRO 109 HD2 -0.02 -0.06 -0.02 -0.04 3.68 3.54 1s9iA1 PRO 109 HD3 -0.01 0.00 0.00 -0.04 3.65 3.60 1s9iA1 ALA 110 H -0.02 0.22 0.15 -0.55 8.40 8.19 1s9iA1 ALA 110 HA -0.04 0.13 0.45 -0.75 4.34 4.13 1s9iA1 ALA 110 HB3 -0.02 0.04 0.09 -0.04 1.41 1.49 1s9iA1 ILE 111 H -0.02 0.04 -0.40 -0.55 8.25 7.32 1s9iA1 ILE 111 HA -0.02 0.14 0.60 -0.75 4.18 4.15 1s9iA1 ILE 111 HB -0.02 -0.04 0.01 -0.04 1.89 1.80 1s9iA1 ILE 111 HG12 -0.01 -0.05 -0.04 -0.04 1.49 1.35 1s9iA1 ILE 111 HG13 -0.01 0.09 -0.03 -0.04 1.21 1.22 1s9iA1 ILE 111 HG23 -0.01 0.04 -0.22 -0.04 0.93 0.69 1s9iA1 ILE 111 HD13 -0.01 0.02 -0.03 -0.04 0.88 0.81 1s9iA1 ARG 112 H -0.03 0.16 -0.18 -0.55 8.46 7.87 1s9iA1 ARG 112 HA -0.02 0.06 0.41 -0.75 4.34 4.04 1s9iA1 ARG 112 HB2 -0.02 0.17 0.12 -0.04 1.90 2.13 1s9iA1 ARG 112 HB3 -0.04 -0.03 0.06 -0.04 1.80 1.76 1s9iA1 ARG 112 HG2 -0.06 -0.07 -0.49 -0.04 1.67 1.01 1s9iA1 ARG 112 HG3 -0.01 0.05 -0.02 -0.04 1.67 1.65 1s9iA1 ARG 112 HD2 -0.07 0.00 0.00 -0.04 3.22 3.12 1s9iA1 ARG 112 HD3 -0.08 0.20 -0.15 -0.04 3.22 3.15 1s9iA1 ASN 113 H -0.05 0.19 -0.55 -0.55 8.53 7.58 1s9iA1 ASN 113 HA -0.04 0.05 0.46 -0.75 4.76 4.47 1s9iA1 ASN 113 HB2 -0.06 -0.02 0.07 -0.04 2.88 2.83 1s9iA1 ASN 113 HB3 -0.04 0.08 -0.05 -0.04 2.79 2.75 1s9iA1 ASN 113 HD21 -0.06 0.01 0.01 -0.04 7.03 6.95 1s9iA1 ASN 113 HD22 -0.03 0.02 0.00 -0.04 7.74 7.69 1s9iA1 GLN 114 H -0.02 0.32 -0.35 -0.55 8.47 7.88 1s9iA1 GLN 114 HA -0.00 0.10 0.64 -0.75 4.36 4.34 1s9iA1 GLN 114 HB2 -0.01 0.10 0.17 -0.04 2.15 2.37 1s9iA1 GLN 114 HB3 -0.01 0.04 0.08 -0.04 2.02 2.10 1s9iA1 GLN 114 HG2 -0.01 -0.07 0.03 -0.04 2.40 2.31 1s9iA1 GLN 114 HG3 -0.00 0.03 0.05 -0.04 2.39 2.42 1s9iA1 GLN 114 HE21 -0.01 0.00 -0.02 -0.04 6.97 6.91 1s9iA1 GLN 114 HE22 -0.01 0.02 -0.00 -0.04 7.69 7.66 1s9iA1 ILE 115 H -0.01 0.43 -0.24 -0.55 8.25 7.88 1s9iA1 ILE 115 HA -0.02 -0.06 0.34 -0.75 4.18 3.69 1s9iA1 ILE 115 HB -0.01 0.22 0.16 -0.04 1.89 2.23 1s9iA1 ILE 115 HG12 -0.02 -0.13 -0.22 -0.04 1.49 1.08 1s9iA1 ILE 115 HG13 -0.02 0.06 -0.11 -0.04 1.21 1.10 1s9iA1 ILE 115 HG23 -0.03 -0.01 -0.16 -0.04 0.93 0.70 1s9iA1 ILE 115 HD13 -0.02 0.00 -0.16 -0.04 0.88 0.67 1s9iA1 ILE 116 H 0.02 0.41 -0.07 -0.55 8.25 8.05 1s9iA1 ILE 116 HA 0.05 0.03 0.36 -0.75 4.18 3.86 1s9iA1 ILE 116 HB 0.08 0.06 0.09 -0.04 1.89 2.08 1s9iA1 ILE 116 HG12 0.14 0.10 -0.33 -0.04 1.49 1.35 1s9iA1 ILE 116 HG13 0.06 -0.05 -0.15 -0.04 1.21 1.03 1s9iA1 ILE 116 HG23 0.14 0.02 -0.11 -0.04 0.93 0.94 1s9iA1 ILE 116 HD13 0.13 0.03 -0.17 -0.04 0.88 0.83 1s9iA1 ARG 117 H 0.03 0.26 -0.40 -0.55 8.46 7.80 1s9iA1 ARG 117 HA 0.06 0.04 0.40 -0.75 4.34 4.08 1s9iA1 ARG 117 HB2 0.02 0.23 0.20 -0.04 1.90 2.31 1s9iA1 ARG 117 HB3 0.01 0.06 0.05 -0.04 1.80 1.88 1s9iA1 ARG 117 HG2 0.02 -0.02 0.02 -0.04 1.67 1.65 1s9iA1 ARG 117 HG3 0.04 -0.02 0.12 -0.04 1.67 1.76 1s9iA1 ARG 117 HD2 0.04 -0.02 0.04 -0.04 3.22 3.24 1s9iA1 ARG 117 HD3 0.04 -0.01 0.05 -0.04 3.22 3.26 1s9iA1 GLU 118 H 0.00 0.36 -0.42 -0.55 8.60 8.00 1s9iA1 GLU 118 HA -0.01 0.10 0.67 -0.75 4.29 4.29 1s9iA1 GLU 118 HB2 -0.02 0.17 0.24 -0.04 2.09 2.44 1s9iA1 GLU 118 HB3 -0.03 -0.16 0.02 -0.04 1.99 1.78 1s9iA1 GLU 118 HG2 -0.01 0.05 0.09 -0.04 2.34 2.43 1s9iA1 GLU 118 HG3 -0.01 0.08 0.04 -0.04 2.34 2.41 1s9iA1 LEU 119 H -0.02 0.52 -0.03 -0.55 8.37 8.29 1s9iA1 LEU 119 HA -0.15 -0.02 0.37 -0.75 4.35 3.79 1s9iA1 LEU 119 HB2 0.00 0.12 0.17 -0.04 1.64 1.89 1s9iA1 LEU 119 HB3 -0.11 -0.04 -0.01 -0.04 1.64 1.44 1s9iA1 LEU 119 HG -0.07 0.03 -0.02 -0.04 1.64 1.55 1s9iA1 LEU 119 HD13 -0.02 -0.02 -0.14 -0.04 0.93 0.71 1s9iA1 LEU 119 HD23 -0.18 -0.01 0.00 -0.04 0.89 0.66 1s9iA1 GLN 120 H 0.01 0.30 -0.50 -0.55 8.47 7.73 1s9iA1 GLN 120 HA 0.09 0.01 0.24 -0.75 4.36 3.94 1s9iA1 GLN 120 HB2 0.08 0.16 0.05 -0.04 2.15 2.40 1s9iA1 GLN 120 HB3 0.18 -0.04 0.03 -0.04 2.02 2.15 1s9iA1 GLN 120 HG2 0.11 0.26 0.11 -0.04 2.40 2.83 1s9iA1 GLN 120 HG3 0.13 -0.03 0.05 -0.04 2.39 2.49 1s9iA1 GLN 120 HE21 0.26 -0.08 0.08 -0.04 6.97 7.19 1s9iA1 GLN 120 HE22 0.17 0.16 0.02 -0.04 7.69 8.00 1s9iA1 VAL 121 H -0.04 0.32 -0.40 -0.55 8.24 7.57 1s9iA1 VAL 121 HA 0.03 0.03 0.41 -0.75 4.13 3.84 1s9iA1 VAL 121 HB -0.09 -0.01 0.10 -0.04 2.12 2.08 1s9iA1 VAL 121 HG13 0.01 0.00 0.06 -0.04 0.97 1.00 1s9iA1 VAL 121 HG23 -0.10 0.10 -0.04 -0.04 0.95 0.86 1s9iA1 LEU 122 H -0.29 0.48 -0.56 -0.55 8.37 7.45 1s9iA1 LEU 122 HA -0.21 0.06 0.49 -0.75 4.35 3.94 1s9iA1 LEU 122 HB2 -1.20 0.26 0.11 -0.04 1.64 0.77 1s9iA1 LEU 122 HB3 -1.56 -0.00 -0.05 -0.04 1.64 -0.01 1s9iA1 LEU 122 HG -0.36 -0.06 0.01 -0.04 1.64 1.18 1s9iA1 LEU 122 HD13 -0.89 -0.01 0.02 -0.04 0.93 0.00 1s9iA1 LEU 122 HD23 -0.27 -0.00 0.02 -0.04 0.89 0.60 1s9iA1 HIS 123 H 0.05 0.56 -0.09 -0.55 8.41 8.39 1s9iA1 HIS 123 HA 0.26 0.16 0.63 -0.75 4.63 4.93 1s9iA1 HIS 123 HB2 0.14 0.11 0.15 -0.04 3.26 3.62 1s9iA1 HIS 123 HB3 0.13 -0.03 0.00 -0.04 3.20 3.26 1s9iA1 HIS 123 HD2 0.14 0.13 0.04 -0.04 6.97 7.23 1s9iA1 HIS 123 HE1 0.14 -0.08 0.04 -0.04 7.75 7.81 1s9iA1 GLU 124 H 0.14 0.16 -0.28 -0.55 8.60 8.08 1s9iA1 GLU 124 HA 0.17 0.11 0.58 -0.75 4.29 4.40 1s9iA1 GLU 124 HB2 0.15 -0.05 0.10 -0.04 2.09 2.25 1s9iA1 GLU 124 HB3 0.30 0.03 0.05 -0.04 1.99 2.33 1s9iA1 GLU 124 HG2 0.12 -0.01 0.06 -0.04 2.34 2.47 1s9iA1 GLU 124 HG3 0.12 0.03 0.07 -0.04 2.34 2.51 1s9iA1 CYS 125 H 0.12 0.15 -0.82 -0.55 8.50 7.40 1s9iA1 CYS 125 HA 0.51 0.06 0.62 -0.75 4.58 5.01 1s9iA1 CYS 125 HB2 0.03 0.12 0.21 -0.04 2.97 3.29 1s9iA1 CYS 125 HB3 0.14 -0.03 0.04 -0.04 2.97 3.08 1s9iA1 ASN 126 H 0.39 0.28 0.06 -0.55 8.53 8.71 1s9iA1 ASN 126 HA 0.01 0.19 0.96 -0.75 4.76 5.16 1s9iA1 ASN 126 HB2 0.07 -0.02 0.03 -0.04 2.88 2.91 1s9iA1 ASN 126 HB3 -0.00 -0.03 -0.04 -0.04 2.79 2.68 1s9iA1 ASN 126 HD21 0.13 0.36 -0.10 -0.04 7.03 7.38 1s9iA1 ASN 126 HD22 0.12 -0.05 -0.25 -0.04 7.74 7.52 1s9iA1 SER 127 H -0.17 0.45 0.18 -0.55 8.46 8.37 1s9iA1 SER 127 HA -0.35 0.18 0.56 -0.75 4.49 4.13 1s9iA1 SER 127 HB2 -1.53 0.16 -0.06 -0.04 3.95 2.48 1s9iA1 SER 127 HB3 -0.59 -0.03 -0.06 -0.04 3.93 3.21 1s9iA1 PRO 128 HA -0.23 0.13 0.45 -0.51 4.44 4.28 1s9iA1 PRO 128 HB2 -0.64 0.03 0.08 -0.04 2.28 1.71 1s9iA1 PRO 128 HB3 -0.30 0.04 0.11 -0.04 2.02 1.83 1s9iA1 PRO 128 HG2 -1.22 0.04 -0.01 -0.04 2.03 0.79 1s9iA1 PRO 128 HG3 -0.40 0.05 0.05 -0.04 2.03 1.69 1s9iA1 PRO 128 HD2 -0.32 0.11 0.21 -0.04 3.68 3.64 1s9iA1 PRO 128 HD3 -0.25 0.16 0.11 -0.04 3.65 3.64 1s9iA1 TYR 129 H -0.20 -0.06 -1.01 -0.55 8.29 6.47 1s9iA1 TYR 129 HA -0.05 0.45 0.93 -0.75 4.56 5.14 1s9iA1 TYR 129 HB2 -0.09 -0.04 -0.06 -0.04 3.06 2.84 1s9iA1 TYR 129 HB3 -0.04 0.08 0.20 -0.04 2.98 3.18 1s9iA1 TYR 129 HD2 -0.07 0.16 -0.04 -0.04 7.15 7.16 1s9iA1 TYR 129 HE2 -0.07 0.01 -0.03 -0.04 6.85 6.72 1s9iA1 ILE 130 H -0.06 0.54 0.01 -0.55 8.25 8.20 1s9iA1 ILE 130 HA 0.08 0.02 1.02 -0.75 4.18 4.55 1s9iA1 ILE 130 HB -0.04 -0.01 0.06 -0.04 1.89 1.86 1s9iA1 ILE 130 HG12 -0.07 -0.18 -0.28 -0.04 1.49 0.92 1s9iA1 ILE 130 HG13 0.07 0.01 -0.12 -0.04 1.21 1.13 1s9iA1 ILE 130 HG23 0.06 0.07 -0.06 -0.04 0.93 0.96 1s9iA1 ILE 130 HD13 -0.11 0.08 -0.04 -0.04 0.88 0.77 1s9iA1 VAL 131 H 0.16 0.42 0.20 -0.55 8.24 8.47 1s9iA1 VAL 131 HA 0.06 -0.04 0.33 -0.75 4.13 3.72 1s9iA1 VAL 131 HB 0.12 0.00 0.06 -0.04 2.12 2.26 1s9iA1 VAL 131 HG13 0.07 -0.00 -0.02 -0.04 0.97 0.98 1s9iA1 VAL 131 HG23 0.11 0.00 -0.26 -0.04 0.95 0.75 1s9iA1 GLY 132 H 0.02 0.00 0.19 -0.55 8.43 8.09 1s9iA1 GLY 132 HA2 0.01 0.23 0.47 -0.51 4.01 4.21 1s9iA1 GLY 132 HA3 -0.10 -0.03 0.37 -0.51 4.01 3.75 1s9iA1 PHE 133 H -0.06 0.29 0.13 -0.55 8.34 8.15 1s9iA1 PHE 133 HA -0.08 0.10 0.97 -0.75 4.62 4.85 1s9iA1 PHE 133 HB2 -0.05 0.08 -0.12 -0.04 3.15 3.01 1s9iA1 PHE 133 HB3 -0.06 0.20 0.08 -0.04 3.06 3.24 1s9iA1 PHE 133 HD2 -0.21 0.08 -0.21 -0.04 7.28 6.90 1s9iA1 PHE 133 HE2 -0.58 -0.02 -0.15 -0.04 7.38 6.59 1s9iA1 PHE 133 HZ -0.14 -0.06 -0.20 -0.04 7.32 6.87 1s9iA1 TYR 134 H -0.16 0.48 0.20 -0.55 8.29 8.26 1s9iA1 TYR 134 HA -0.11 0.16 0.67 -0.75 4.56 4.53 1s9iA1 TYR 134 HB2 -0.11 0.02 -0.07 -0.04 3.06 2.86 1s9iA1 TYR 134 HB3 -0.10 -0.04 -0.01 -0.04 2.98 2.79 1s9iA1 TYR 134 HD2 -0.03 0.03 -0.33 -0.04 7.15 6.79 1s9iA1 TYR 134 HE2 0.03 -0.01 -0.36 -0.04 6.85 6.47 1s9iA1 GLY 135 H -1.21 0.26 0.11 -0.55 8.43 7.04 1s9iA1 GLY 135 HA2 -0.76 0.04 0.29 -0.51 4.01 3.07 1s9iA1 GLY 135 HA3 -0.08 0.18 0.74 -0.51 4.01 4.34 1s9iA1 ALA 136 H 0.17 0.27 0.23 -0.55 8.40 8.53 1s9iA1 ALA 136 HA -0.03 0.42 0.98 -0.75 4.34 4.96 1s9iA1 ALA 136 HB3 0.17 -0.02 -0.03 -0.04 1.41 1.49 1s9iA1 PHE 137 H -0.47 0.44 0.31 -0.55 8.34 8.07 1s9iA1 PHE 137 HA 0.10 0.12 0.86 -0.75 4.62 4.95 1s9iA1 PHE 137 HB2 -0.08 0.05 0.03 -0.04 3.15 3.10 1s9iA1 PHE 137 HB3 0.03 0.08 -0.12 -0.04 3.06 3.01 1s9iA1 PHE 137 HD2 -0.02 -0.00 -0.37 -0.04 7.28 6.84 1s9iA1 PHE 137 HE2 -0.01 -0.00 -0.20 -0.04 7.38 7.13 1s9iA1 PHE 137 HZ -0.34 0.02 -0.22 -0.04 7.32 6.73 1s9iA1 TYR 138 H 0.34 0.15 0.15 -0.55 8.29 8.38 1s9iA1 TYR 138 HA 0.00 0.16 0.69 -0.75 4.56 4.66 1s9iA1 TYR 138 HB2 0.02 0.04 -0.01 -0.04 3.06 3.07 1s9iA1 TYR 138 HB3 0.04 -0.00 0.05 -0.04 2.98 3.02 1s9iA1 TYR 138 HD2 0.06 -0.04 -0.01 -0.04 7.15 7.12 1s9iA1 TYR 138 HE2 0.04 0.01 0.02 -0.04 6.85 6.89 1s9iA1 SER 139 H 0.05 0.40 -0.28 -0.55 8.46 8.08 1s9iA1 SER 139 HA -0.00 0.03 0.70 -0.75 4.49 4.46 1s9iA1 SER 139 HB2 0.24 -0.04 -0.35 -0.04 3.95 3.76 1s9iA1 SER 139 HB3 0.05 0.16 0.05 -0.04 3.93 4.14 1s9iA1 ASP 140 H 0.06 0.11 -0.01 -0.55 8.40 8.02 1s9iA1 ASP 140 HA 0.05 -0.01 0.32 -0.75 4.63 4.24 1s9iA1 ASP 140 HB2 0.01 0.11 0.30 -0.04 2.71 3.09 1s9iA1 ASP 140 HB3 0.03 -0.00 0.12 -0.04 2.70 2.81 1s9iA1 GLY 141 H 0.07 0.03 -0.11 -0.55 8.43 7.88 1s9iA1 GLY 141 HA2 0.00 -0.01 0.33 -0.51 4.01 3.82 1s9iA1 GLY 141 HA3 -0.06 0.15 0.43 -0.51 4.01 4.01 1s9iA1 GLU 142 H -0.26 0.54 0.21 -0.55 8.60 8.54 1s9iA1 GLU 142 HA -0.20 -0.06 0.53 -0.75 4.29 3.80 1s9iA1 GLU 142 HB2 -0.14 -0.02 -0.16 -0.04 2.09 1.72 1s9iA1 GLU 142 HB3 -0.84 -0.11 0.08 -0.04 1.99 1.08 1s9iA1 GLU 142 HG2 -0.32 -0.04 0.13 -0.04 2.34 2.07 1s9iA1 GLU 142 HG3 -0.14 0.30 0.16 -0.04 2.34 2.62 1s9iA1 ILE 143 H -0.09 0.20 0.38 -0.55 8.25 8.19 1s9iA1 ILE 143 HA -0.10 0.09 0.60 -0.75 4.18 4.02 1s9iA1 ILE 143 HB -0.07 -0.05 0.06 -0.04 1.89 1.78 1s9iA1 ILE 143 HG12 -0.05 0.00 0.08 -0.04 1.49 1.48 1s9iA1 ILE 143 HG13 -0.08 -0.05 0.12 -0.04 1.21 1.15 1s9iA1 ILE 143 HG23 -0.02 -0.01 0.11 -0.04 0.93 0.97 1s9iA1 ILE 143 HD13 -0.08 -0.02 -0.16 -0.04 0.88 0.58 1s9iA1 SER 144 H -0.41 0.48 0.30 -0.55 8.46 8.28 1s9iA1 SER 144 HA -0.29 0.45 1.10 -0.75 4.49 5.00 1s9iA1 SER 144 HB2 -1.81 -0.08 0.11 -0.04 3.95 2.13 1s9iA1 SER 144 HB3 -0.68 -0.03 -0.10 -0.04 3.93 3.08 1s9iA1 ILE 145 H -0.15 0.37 0.22 -0.55 8.25 8.14 1s9iA1 ILE 145 HA 0.00 0.15 0.98 -0.75 4.18 4.56 1s9iA1 ILE 145 HB -0.04 -0.04 0.19 -0.04 1.89 1.96 1s9iA1 ILE 145 HG12 0.03 0.02 -0.01 -0.04 1.49 1.48 1s9iA1 ILE 145 HG13 -0.07 -0.07 -0.07 -0.04 1.21 0.97 1s9iA1 ILE 145 HG23 0.15 0.01 -0.15 -0.04 0.93 0.90 1s9iA1 ILE 145 HD13 -0.10 0.00 -0.02 -0.04 0.88 0.72 1s9iA1 CYS 146 H -0.02 0.80 0.38 -0.55 8.50 9.10 1s9iA1 CYS 146 HA -0.00 0.25 1.06 -0.75 4.58 5.13 1s9iA1 CYS 146 HB2 0.09 0.01 0.08 -0.04 2.97 3.11 1s9iA1 CYS 146 HB3 0.11 -0.01 -0.06 -0.04 2.97 2.97 1s9iA1 MET 147 H 0.14 0.99 0.41 -0.55 8.47 9.47 1s9iA1 MET 147 HA 0.14 0.07 0.95 -0.75 4.52 4.93 1s9iA1 MET 147 HB2 0.11 0.22 0.09 -0.04 2.15 2.53 1s9iA1 MET 147 HB3 0.12 -0.06 -0.25 -0.04 2.03 1.80 1s9iA1 MET 147 HG2 0.08 0.02 -0.12 -0.04 2.63 2.58 1s9iA1 MET 147 HG3 0.11 0.08 -0.34 -0.04 2.56 2.37 1s9iA1 MET 147 HE3 0.01 -0.01 -0.15 -0.04 2.10 1.90 1s9iA1 GLU 148 H 0.04 0.45 -0.04 -0.55 8.60 8.50 1s9iA1 GLU 148 HA 0.34 0.03 0.40 -0.75 4.29 4.31 1s9iA1 GLU 148 HB2 -0.06 0.02 0.07 -0.04 2.09 2.08 1s9iA1 GLU 148 HB3 0.03 -0.07 0.17 -0.04 1.99 2.08 1s9iA1 GLU 148 HG2 0.06 -0.00 -0.53 -0.04 2.34 1.83 1s9iA1 GLU 148 HG3 0.09 0.06 -0.09 -0.04 2.34 2.36 1s9iA1 HIS 149 H 0.30 0.22 0.22 -0.55 8.41 8.61 1s9iA1 HIS 149 HA 0.08 0.03 0.48 -0.75 4.63 4.47 1s9iA1 HIS 149 HB2 0.07 -0.04 -0.28 -0.04 3.26 2.98 1s9iA1 HIS 149 HB3 0.09 0.23 0.16 -0.04 3.20 3.63 1s9iA1 HIS 149 HD2 0.05 -0.02 -0.20 -0.04 6.97 6.75 1s9iA1 HIS 149 HE1 0.03 0.02 -0.06 -0.04 7.75 7.70 1s9iA1 MET 150 H -0.07 0.20 0.12 -0.55 8.47 8.17 1s9iA1 MET 150 HA -0.13 0.05 0.63 -0.75 4.52 4.32 1s9iA1 MET 150 HB2 -0.02 -0.04 0.13 -0.04 2.15 2.18 1s9iA1 MET 150 HB3 -0.01 0.19 -0.09 -0.04 2.03 2.08 1s9iA1 MET 150 HG2 0.02 0.20 -0.09 -0.04 2.63 2.72 1s9iA1 MET 150 HG3 0.04 -0.03 -0.14 -0.04 2.56 2.38 1s9iA1 MET 150 HE3 0.05 0.04 -0.50 -0.04 2.10 1.64 1s9iA1 ASP 151 H -0.23 0.18 0.19 -0.55 8.40 7.98 1s9iA1 ASP 151 HA -0.25 0.11 0.16 -0.75 4.63 3.90 1s9iA1 ASP 151 HB2 0.06 0.08 0.12 -0.04 2.71 2.93 1s9iA1 ASP 151 HB3 -0.07 0.06 0.10 -0.04 2.70 2.75 1s9iA1 GLY 152 H -0.04 0.22 -0.29 -0.55 8.43 7.77 1s9iA1 GLY 152 HA2 -0.00 0.16 0.66 -0.51 4.01 4.31 1s9iA1 GLY 152 HA3 0.03 -0.09 -0.05 -0.51 4.01 3.39 1s9iA1 GLY 153 H -0.02 0.39 -0.04 -0.55 8.43 8.22 1s9iA1 GLY 153 HA2 0.03 0.01 0.33 -0.51 4.01 3.87 1s9iA1 GLY 153 HA3 0.03 0.11 0.47 -0.51 4.01 4.11 1s9iA1 SER 154 H 0.04 0.09 0.16 -0.55 8.46 8.21 1s9iA1 SER 154 HA 0.06 0.17 0.53 -0.75 4.49 4.49 1s9iA1 SER 154 HB2 0.05 -0.14 0.11 -0.04 3.95 3.92 1s9iA1 SER 154 HB3 0.04 0.22 0.06 -0.04 3.93 4.22 1s9iA1 LEU 155 H 0.07 0.62 0.35 -0.55 8.37 8.86 1s9iA1 LEU 155 HA 0.13 0.08 0.47 -0.75 4.35 4.28 1s9iA1 LEU 155 HB2 0.07 0.16 0.30 -0.04 1.64 2.14 1s9iA1 LEU 155 HB3 0.11 -0.03 0.01 -0.04 1.64 1.69 1s9iA1 LEU 155 HG 0.12 0.16 -0.00 -0.04 1.64 1.88 1s9iA1 LEU 155 HD13 0.09 -0.02 -0.03 -0.04 0.93 0.93 1s9iA1 LEU 155 HD23 0.24 -0.01 -0.05 -0.04 0.89 1.04 1s9iA1 ASP 156 H 0.06 0.14 -0.38 -0.55 8.40 7.67 1s9iA1 ASP 156 HA 0.08 0.15 0.40 -0.75 4.63 4.50 1s9iA1 ASP 156 HB2 0.04 -0.13 -0.21 -0.04 2.71 2.37 1s9iA1 ASP 156 HB3 0.05 0.05 -0.13 -0.04 2.70 2.63 1s9iA1 GLN 157 H 0.06 0.12 -0.41 -0.55 8.47 7.69 1s9iA1 GLN 157 HA 0.04 0.08 0.47 -0.75 4.36 4.19 1s9iA1 GLN 157 HB2 0.04 -0.06 0.17 -0.04 2.15 2.26 1s9iA1 GLN 157 HB3 0.03 0.15 -0.06 -0.04 2.02 2.10 1s9iA1 GLN 157 HG2 0.02 0.07 0.03 -0.04 2.40 2.48 1s9iA1 GLN 157 HG3 0.03 0.01 0.06 -0.04 2.39 2.44 1s9iA1 GLN 157 HE21 0.03 0.04 0.06 -0.04 6.97 7.06 1s9iA1 GLN 157 HE22 0.03 0.02 0.02 -0.04 7.69 7.72 1s9iA1 VAL 158 H 0.07 0.26 -0.21 -0.55 8.24 7.82 1s9iA1 VAL 158 HA 0.01 0.09 0.47 -0.75 4.13 3.94 1s9iA1 VAL 158 HB 0.02 -0.02 0.03 -0.04 2.12 2.11 1s9iA1 VAL 158 HG13 0.10 0.05 -0.03 -0.04 0.97 1.04 1s9iA1 VAL 158 HG23 0.26 0.05 -0.13 -0.04 0.95 1.09 1s9iA1 LEU 159 H 0.09 0.28 -0.35 -0.55 8.37 7.84 1s9iA1 LEU 159 HA 0.12 0.05 0.34 -0.75 4.35 4.11 1s9iA1 LEU 159 HB2 0.11 -0.07 0.07 -0.04 1.64 1.71 1s9iA1 LEU 159 HB3 0.08 0.08 0.04 -0.04 1.64 1.80 1s9iA1 LEU 159 HG 0.07 0.13 -0.07 -0.04 1.64 1.73 1s9iA1 LEU 159 HD13 0.11 0.03 0.08 -0.04 0.93 1.10 1s9iA1 LEU 159 HD23 0.10 -0.06 -0.20 -0.04 0.89 0.69 1s9iA1 LYS 160 H 0.05 0.12 -0.47 -0.55 8.42 7.56 1s9iA1 LYS 160 HA 0.03 0.10 0.49 -0.75 4.32 4.18 1s9iA1 LYS 160 HB2 0.02 0.10 0.14 -0.04 1.87 2.08 1s9iA1 LYS 160 HB3 0.02 -0.08 0.05 -0.04 1.79 1.74 1s9iA1 LYS 160 HG2 0.04 0.01 0.01 -0.04 1.46 1.47 1s9iA1 LYS 160 HG3 0.04 0.17 0.14 -0.04 1.46 1.76 1s9iA1 LYS 160 HD2 0.02 -0.03 0.02 -0.04 1.69 1.66 1s9iA1 LYS 160 HD3 0.02 -0.02 0.01 -0.04 1.68 1.66 1s9iA1 LYS 160 HE2 0.03 -0.02 -0.10 -0.04 2.99 2.86 1s9iA1 LYS 160 HE3 0.02 -0.07 -0.02 -0.04 2.99 2.88 1s9iA1 GLU 161 H 0.01 0.13 -0.14 -0.55 8.60 8.05 1s9iA1 GLU 161 HA -0.02 0.02 0.58 -0.75 4.29 4.11 1s9iA1 GLU 161 HB2 -0.04 -0.02 0.16 -0.04 2.09 2.16 1s9iA1 GLU 161 HB3 -0.08 0.15 0.03 -0.04 1.99 2.05 1s9iA1 GLU 161 HG2 -0.02 -0.06 -0.01 -0.04 2.34 2.21 1s9iA1 GLU 161 HG3 -0.04 -0.03 0.04 -0.04 2.34 2.26 1s9iA1 ALA 162 H 0.00 0.55 0.00 -0.55 8.40 8.41 1s9iA1 ALA 162 HA -0.02 0.01 0.71 -0.75 4.34 4.28 1s9iA1 ALA 162 HB3 0.08 -0.04 -0.04 -0.04 1.41 1.37 1s9iA1 LYS 163 H 0.09 -0.02 0.08 -0.55 8.42 8.01 1s9iA1 LYS 163 HA 0.04 0.12 0.44 -0.75 4.32 4.17 1s9iA1 LYS 163 HB2 0.06 -0.06 0.20 -0.04 1.87 2.02 1s9iA1 LYS 163 HB3 0.04 -0.02 0.14 -0.04 1.79 1.92 1s9iA1 LYS 163 HG2 0.14 -0.04 0.21 -0.04 1.46 1.72 1s9iA1 LYS 163 HG3 0.13 0.03 0.18 -0.04 1.46 1.76 1s9iA1 LYS 163 HD2 0.08 -0.04 0.08 -0.04 1.69 1.77 1s9iA1 LYS 163 HD3 0.05 0.02 0.09 -0.04 1.68 1.81 1s9iA1 LYS 163 HE2 0.07 0.02 0.12 -0.04 2.99 3.15 1s9iA1 LYS 163 HE3 0.13 -0.06 0.08 -0.04 2.99 3.10 1s9iA1 ARG 164 H 0.11 0.05 0.13 -0.55 8.46 8.19 1s9iA1 ARG 164 HA 0.13 0.22 0.45 -0.75 4.34 4.39 1s9iA1 ARG 164 HB2 0.24 0.12 -0.07 -0.04 1.90 2.16 1s9iA1 ARG 164 HB3 0.12 -0.02 -0.34 -0.04 1.80 1.53 1s9iA1 ARG 164 HG2 -0.05 0.11 -0.09 -0.04 1.67 1.60 1s9iA1 ARG 164 HG3 0.04 -0.16 -0.00 -0.04 1.67 1.51 1s9iA1 ARG 164 HD2 0.23 -0.15 -0.09 -0.04 3.22 3.18 1s9iA1 ARG 164 HD3 0.47 0.06 -0.03 -0.04 3.22 3.68 1s9iA1 ILE 165 H 0.18 0.63 0.13 -0.55 8.25 8.63 1s9iA1 ILE 165 HA 0.29 0.09 0.56 -0.75 4.18 4.37 1s9iA1 ILE 165 HB 0.12 0.03 -0.04 -0.04 1.89 1.95 1s9iA1 ILE 165 HG12 0.54 -0.03 -0.14 -0.04 1.49 1.82 1s9iA1 ILE 165 HG13 0.27 0.09 -0.22 -0.04 1.21 1.31 1s9iA1 ILE 165 HG23 -0.20 -0.02 -0.17 -0.04 0.93 0.49 1s9iA1 ILE 165 HD13 0.21 -0.02 -0.10 -0.04 0.88 0.93 1s9iA1 PRO 166 HA 0.13 0.15 0.53 -0.51 4.44 4.74 1s9iA1 PRO 166 HB2 -0.10 -0.18 0.03 -0.04 2.28 1.99 1s9iA1 PRO 166 HB3 0.04 0.14 0.14 -0.04 2.02 2.29 1s9iA1 PRO 166 HG2 -0.64 -0.14 0.13 -0.04 2.03 1.34 1s9iA1 PRO 166 HG3 -0.14 0.10 0.10 -0.04 2.03 2.05 1s9iA1 PRO 166 HD2 -0.06 0.08 0.23 -0.04 3.68 3.89 1s9iA1 PRO 166 HD3 0.28 0.30 0.23 -0.04 3.65 4.42 1s9iA1 GLU 167 H 0.14 0.23 0.18 -0.55 8.60 8.61 1s9iA1 GLU 167 HA -0.05 0.13 0.13 -0.75 4.29 3.74 1s9iA1 GLU 167 HB2 -0.06 -0.00 0.12 -0.04 2.09 2.10 1s9iA1 GLU 167 HB3 0.52 0.14 0.16 -0.04 1.99 2.76 1s9iA1 GLU 167 HG2 0.15 0.09 0.06 -0.04 2.34 2.60 1s9iA1 GLU 167 HG3 -0.01 0.03 -0.28 -0.04 2.34 2.04 1s9iA1 GLU 168 H -0.09 0.09 -0.40 -0.55 8.60 7.66 1s9iA1 GLU 168 HA -0.15 0.13 0.65 -0.75 4.29 4.16 1s9iA1 GLU 168 HB2 -0.11 0.08 -0.02 -0.04 2.09 1.99 1s9iA1 GLU 168 HB3 -0.09 0.03 0.06 -0.04 1.99 1.96 1s9iA1 GLU 168 HG2 -0.13 -0.05 -0.02 -0.04 2.34 2.10 1s9iA1 GLU 168 HG3 -0.08 0.06 -0.02 -0.04 2.34 2.27 1s9iA1 ILE 169 H -0.26 0.35 -0.07 -0.55 8.25 7.72 1s9iA1 ILE 169 HA -0.17 0.07 0.50 -0.75 4.18 3.83 1s9iA1 ILE 169 HB -0.63 0.20 0.07 -0.04 1.89 1.49 1s9iA1 ILE 169 HG12 -0.56 -0.11 -0.01 -0.04 1.49 0.78 1s9iA1 ILE 169 HG13 -1.91 0.07 0.02 -0.04 1.21 -0.65 1s9iA1 ILE 169 HG23 -0.53 0.00 -0.09 -0.04 0.93 0.26 1s9iA1 ILE 169 HD13 -0.27 0.01 -0.06 -0.04 0.88 0.51 1s9iA1 LEU 170 H -0.16 0.32 -0.31 -0.55 8.37 7.67 1s9iA1 LEU 170 HA -0.03 0.07 0.43 -0.75 4.35 4.07 1s9iA1 LEU 170 HB2 -0.16 0.06 -0.04 -0.04 1.64 1.46 1s9iA1 LEU 170 HB3 0.08 -0.02 -0.06 -0.04 1.64 1.59 1s9iA1 LEU 170 HG -0.00 0.07 -0.28 -0.04 1.64 1.38 1s9iA1 LEU 170 HD13 0.18 0.02 -0.19 -0.04 0.93 0.90 1s9iA1 LEU 170 HD23 0.07 -0.00 -0.12 -0.04 0.89 0.79 1s9iA1 GLY 171 H -0.20 0.27 -0.45 -0.55 8.43 7.51 1s9iA1 GLY 171 HA2 -0.42 0.00 0.41 -0.51 4.01 3.49 1s9iA1 GLY 171 HA3 -0.45 0.14 0.28 -0.51 4.01 3.47 1s9iA1 LYS 172 H -0.19 0.30 -0.27 -0.55 8.42 7.71 1s9iA1 LYS 172 HA -0.20 0.08 0.45 -0.75 4.32 3.90 1s9iA1 LYS 172 HB2 -0.14 0.04 0.18 -0.04 1.87 1.92 1s9iA1 LYS 172 HB3 -0.31 0.01 -0.02 -0.04 1.79 1.42 1s9iA1 LYS 172 HG2 -0.14 0.07 0.07 -0.04 1.46 1.43 1s9iA1 LYS 172 HG3 -0.07 -0.01 0.10 -0.04 1.46 1.44 1s9iA1 LYS 172 HD2 -0.14 -0.03 0.08 -0.04 1.69 1.56 1s9iA1 LYS 172 HD3 -0.23 -0.03 0.04 -0.04 1.68 1.42 1s9iA1 LYS 172 HE2 -0.06 -0.03 0.05 -0.04 2.99 2.91 1s9iA1 LYS 172 HE3 -0.08 0.07 0.06 -0.04 2.99 3.00 1s9iA1 VAL 173 H -0.13 0.44 -0.19 -0.55 8.24 7.81 1s9iA1 VAL 173 HA -0.14 0.03 0.45 -0.75 4.13 3.71 1s9iA1 VAL 173 HB -0.02 0.05 0.18 -0.04 2.12 2.29 1s9iA1 VAL 173 HG13 0.02 -0.01 -0.19 -0.04 0.97 0.75 1s9iA1 VAL 173 HG23 0.02 0.03 -0.03 -0.04 0.95 0.93 1s9iA1 SER 174 H -0.06 0.84 -0.17 -0.55 8.46 8.52 1s9iA1 SER 174 HA 0.06 -0.05 0.27 -0.75 4.49 4.01 1s9iA1 SER 174 HB2 -0.11 0.14 0.11 -0.04 3.95 4.05 1s9iA1 SER 174 HB3 0.08 -0.09 -0.04 -0.04 3.93 3.84 1s9iA1 ILE 175 H -0.17 0.43 -0.40 -0.55 8.25 7.56 1s9iA1 ILE 175 HA -0.15 0.02 0.51 -0.75 4.18 3.81 1s9iA1 ILE 175 HB -0.19 0.18 0.18 -0.04 1.89 2.01 1s9iA1 ILE 175 HG12 -0.16 -0.04 -0.00 -0.04 1.49 1.26 1s9iA1 ILE 175 HG13 -0.21 -0.06 -0.00 -0.04 1.21 0.89 1s9iA1 ILE 175 HG23 -0.23 -0.02 -0.13 -0.04 0.93 0.51 1s9iA1 ILE 175 HD13 -0.22 0.04 -0.18 -0.04 0.88 0.48 1s9iA1 ALA 176 H -0.21 0.47 -0.09 -0.55 8.40 8.03 1s9iA1 ALA 176 HA -0.84 -0.03 0.35 -0.75 4.34 3.06 1s9iA1 ALA 176 HB3 -0.08 0.07 0.12 -0.04 1.41 1.48 1s9iA1 VAL 177 H -0.08 0.53 -0.16 -0.55 8.24 7.98 1s9iA1 VAL 177 HA -0.01 0.06 0.41 -0.75 4.13 3.83 1s9iA1 VAL 177 HB 0.02 0.04 0.01 -0.04 2.12 2.14 1s9iA1 VAL 177 HG13 0.00 -0.02 -0.12 -0.04 0.97 0.79 1s9iA1 VAL 177 HG23 0.00 0.11 -0.08 -0.04 0.95 0.94 1s9iA1 LEU 178 H -0.02 0.50 -0.17 -0.55 8.37 8.12 1s9iA1 LEU 178 HA 0.02 -0.04 0.41 -0.75 4.35 4.00 1s9iA1 LEU 178 HB2 -0.02 0.23 0.18 -0.04 1.64 1.98 1s9iA1 LEU 178 HB3 0.02 -0.07 -0.01 -0.04 1.64 1.54 1s9iA1 LEU 178 HG 0.14 0.04 0.03 -0.04 1.64 1.81 1s9iA1 LEU 178 HD13 0.26 -0.00 -0.16 -0.04 0.93 0.98 1s9iA1 LEU 178 HD23 0.07 -0.03 -0.05 -0.04 0.89 0.85 1s9iA1 ARG 179 H -0.20 0.64 -0.15 -0.55 8.46 8.19 1s9iA1 ARG 179 HA -0.05 0.02 0.39 -0.75 4.34 3.95 1s9iA1 ARG 179 HB2 -0.70 0.13 0.10 -0.04 1.90 1.38 1s9iA1 ARG 179 HB3 -0.27 -0.05 -0.06 -0.04 1.80 1.38 1s9iA1 ARG 179 HG2 -0.05 -0.05 -0.00 -0.04 1.67 1.52 1s9iA1 ARG 179 HG3 -0.16 0.04 0.00 -0.04 1.67 1.52 1s9iA1 ARG 179 HD2 -0.43 0.02 -0.08 -0.04 3.22 2.68 1s9iA1 ARG 179 HD3 0.04 -0.04 -0.04 -0.04 3.22 3.15 1s9iA1 GLY 180 H -0.14 0.80 0.01 -0.55 8.43 8.56 1s9iA1 GLY 180 HA2 0.13 -0.06 0.45 -0.51 4.01 4.02 1s9iA1 GLY 180 HA3 0.06 0.20 0.30 -0.51 4.01 4.07 1s9iA1 LEU 181 H 0.02 0.78 -0.18 -0.55 8.37 8.45 1s9iA1 LEU 181 HA 0.06 -0.07 0.41 -0.75 4.35 4.00 1s9iA1 LEU 181 HB2 0.03 0.49 0.23 -0.04 1.64 2.35 1s9iA1 LEU 181 HB3 0.05 -0.04 -0.00 -0.04 1.64 1.60 1s9iA1 LEU 181 HG 0.08 -0.08 0.01 -0.04 1.64 1.61 1s9iA1 LEU 181 HD13 0.11 -0.02 -0.00 -0.04 0.93 0.97 1s9iA1 LEU 181 HD23 0.04 -0.01 -0.17 -0.04 0.89 0.71 1s9iA1 ALA 182 H 0.04 0.68 -0.16 -0.55 8.40 8.42 1s9iA1 ALA 182 HA 0.03 -0.03 0.37 -0.75 4.34 3.95 1s9iA1 ALA 182 HB3 0.03 0.00 0.09 -0.04 1.41 1.50 1s9iA1 TYR 183 H 0.16 0.48 -0.33 -0.55 8.29 8.05 1s9iA1 TYR 183 HA 0.00 -0.01 0.50 -0.75 4.56 4.31 1s9iA1 TYR 183 HB2 0.05 0.01 0.10 -0.04 3.06 3.18 1s9iA1 TYR 183 HB3 0.02 0.11 0.20 -0.04 2.98 3.26 1s9iA1 TYR 183 HD2 -0.01 0.00 -0.05 -0.04 7.15 7.05 1s9iA1 TYR 183 HE2 0.03 -0.00 -0.08 -0.04 6.85 6.76 1s9iA1 LEU 184 H 0.08 0.51 -0.04 -0.55 8.37 8.37 1s9iA1 LEU 184 HA -0.15 -0.08 0.31 -0.75 4.35 3.68 1s9iA1 LEU 184 HB2 -0.06 0.09 -0.00 -0.04 1.64 1.62 1s9iA1 LEU 184 HB3 -0.14 -0.06 -0.13 -0.04 1.64 1.28 1s9iA1 LEU 184 HG -0.03 0.10 0.04 -0.04 1.64 1.71 1s9iA1 LEU 184 HD13 -0.27 -0.04 -0.14 -0.04 0.93 0.44 1s9iA1 LEU 184 HD23 -0.70 -0.02 -0.12 -0.04 0.89 -0.00 1s9iA1 ARG 185 H -0.01 0.29 -0.38 -0.55 8.46 7.80 1s9iA1 ARG 185 HA -0.00 0.10 0.24 -0.75 4.34 3.93 1s9iA1 ARG 185 HB2 0.02 0.16 0.12 -0.04 1.90 2.16 1s9iA1 ARG 185 HB3 0.01 0.01 0.00 -0.04 1.80 1.77 1s9iA1 ARG 185 HG2 0.04 -0.01 -0.04 -0.04 1.67 1.62 1s9iA1 ARG 185 HG3 0.03 -0.16 -0.02 -0.04 1.67 1.49 1s9iA1 ARG 185 HD2 0.01 0.15 -0.11 -0.04 3.22 3.22 1s9iA1 ARG 185 HD3 0.03 -0.01 -0.02 -0.04 3.22 3.17 1s9iA1 GLU 186 H -0.07 0.36 -0.16 -0.55 8.60 8.18 1s9iA1 GLU 186 HA -0.04 0.05 0.54 -0.75 4.29 4.08 1s9iA1 GLU 186 HB2 -0.03 0.11 0.22 -0.04 2.09 2.35 1s9iA1 GLU 186 HB3 -0.04 -0.08 0.00 -0.04 1.99 1.84 1s9iA1 GLU 186 HG2 -0.01 -0.07 0.00 -0.04 2.34 2.22 1s9iA1 GLU 186 HG3 -0.01 -0.06 -0.09 -0.04 2.34 2.15 1s9iA1 LYS 187 H -0.26 0.39 0.21 -0.55 8.42 8.20 1s9iA1 LYS 187 HA -0.21 -0.02 0.48 -0.75 4.32 3.82 1s9iA1 LYS 187 HB2 -0.90 0.06 0.16 -0.04 1.87 1.15 1s9iA1 LYS 187 HB3 -0.52 -0.04 0.05 -0.04 1.79 1.24 1s9iA1 LYS 187 HG2 -0.12 -0.05 0.09 -0.04 1.46 1.35 1s9iA1 LYS 187 HG3 -0.04 -0.03 0.08 -0.04 1.46 1.44 1s9iA1 LYS 187 HD2 -0.11 0.02 0.06 -0.04 1.69 1.62 1s9iA1 LYS 187 HD3 -0.01 -0.05 0.02 -0.04 1.68 1.60 1s9iA1 LYS 187 HE2 0.16 0.04 0.05 -0.04 2.99 3.21 1s9iA1 LYS 187 HE3 -0.02 -0.00 0.04 -0.04 2.99 2.97 1s9iA1 HIS 188 H -0.42 0.10 0.01 -0.55 8.41 7.56 1s9iA1 HIS 188 HA -0.09 0.09 0.73 -0.75 4.63 4.61 1s9iA1 HIS 188 HB2 -0.14 0.10 0.09 -0.04 3.26 3.27 1s9iA1 HIS 188 HB3 -0.07 -0.14 0.18 -0.04 3.20 3.12 1s9iA1 HIS 188 HD2 -0.44 -0.02 -0.07 -0.04 6.97 6.39 1s9iA1 HIS 188 HE1 0.01 0.01 -0.20 -0.04 7.75 7.53 1s9iA1 GLN 189 H 0.06 -0.02 0.11 -0.55 8.47 8.07 1s9iA1 GLN 189 HA -0.00 0.55 1.00 -0.75 4.36 5.16 1s9iA1 GLN 189 HB2 0.01 -0.10 0.06 -0.04 2.15 2.08 1s9iA1 GLN 189 HB3 0.01 -0.08 0.17 -0.04 2.02 2.08 1s9iA1 GLN 189 HG2 -0.00 -0.12 0.00 -0.04 2.40 2.24 1s9iA1 GLN 189 HG3 -0.01 0.25 -0.04 -0.04 2.39 2.55 1s9iA1 GLN 189 HE21 -0.00 -0.01 -0.02 -0.04 6.97 6.89 1s9iA1 GLN 189 HE22 0.00 -0.07 -0.02 -0.04 7.69 7.56 1s9iA1 ILE 190 H 0.02 0.04 -0.04 -0.55 8.25 7.73 1s9iA1 ILE 190 HA 0.02 0.08 0.65 -0.75 4.18 4.18 1s9iA1 ILE 190 HB 0.02 0.17 -0.05 -0.04 1.89 1.99 1s9iA1 ILE 190 HG12 -0.03 -0.04 -0.08 -0.04 1.49 1.31 1s9iA1 ILE 190 HG13 -0.02 0.06 -0.05 -0.04 1.21 1.16 1s9iA1 ILE 190 HG23 -0.00 -0.03 0.05 -0.04 0.93 0.91 1s9iA1 ILE 190 HD13 0.02 -0.04 -0.55 -0.04 0.88 0.27 1s9iA1 MET 191 H 0.03 0.14 0.11 -0.55 8.47 8.21 1s9iA1 MET 191 HA 0.07 0.17 0.75 -0.75 4.52 4.75 1s9iA1 MET 191 HB2 0.19 0.06 0.07 -0.04 2.15 2.43 1s9iA1 MET 191 HB3 0.12 -0.01 -0.03 -0.04 2.03 2.06 1s9iA1 MET 191 HG2 0.06 -0.08 0.05 -0.04 2.63 2.62 1s9iA1 MET 191 HG3 0.06 0.08 -0.14 -0.04 2.56 2.52 1s9iA1 MET 191 HE3 0.16 -0.01 -0.00 -0.04 2.10 2.21 1s9iA1 HIS 192 H 0.18 0.14 0.07 -0.55 8.41 8.26 1s9iA1 HIS 192 HA 0.11 -0.05 0.56 -0.75 4.63 4.50 1s9iA1 HIS 192 HB2 0.08 0.08 0.09 -0.04 3.26 3.47 1s9iA1 HIS 192 HB3 0.11 -0.05 -0.08 -0.04 3.20 3.13 1s9iA1 HIS 192 HD2 0.10 0.03 -0.09 -0.04 6.97 6.96 1s9iA1 HIS 192 HE1 0.06 0.21 -0.19 -0.04 7.75 7.79 1s9iA1 ARG 193 H 0.13 0.19 0.13 -0.55 8.46 8.36 1s9iA1 ARG 193 HA -0.99 0.19 0.66 -0.75 4.34 3.44 1s9iA1 ARG 193 HB2 -0.19 0.03 0.05 -0.04 1.90 1.76 1s9iA1 ARG 193 HB3 -0.58 0.00 0.16 -0.04 1.80 1.34 1s9iA1 ARG 193 HG2 -0.56 0.09 -0.20 -0.04 1.67 0.97 1s9iA1 ARG 193 HG3 -0.19 -0.02 -0.29 -0.04 1.67 1.13 1s9iA1 ARG 193 HD2 -0.11 -0.04 -0.02 -0.04 3.22 3.01 1s9iA1 ARG 193 HD3 -0.20 -0.01 -0.00 -0.04 3.22 2.97 1s9iA1 ASP 194 H 0.42 -0.00 -0.14 -0.55 8.40 8.13 1s9iA1 ASP 194 HA 0.12 0.18 0.59 -0.75 4.63 4.76 1s9iA1 ASP 194 HB2 0.09 -0.00 -0.44 -0.04 2.71 2.32 1s9iA1 ASP 194 HB3 0.23 0.07 0.06 -0.04 2.70 3.02 1s9iA1 VAL 195 H 0.00 0.11 -0.03 -0.55 8.24 7.77 1s9iA1 VAL 195 HA -0.41 0.09 0.60 -0.75 4.13 3.66 1s9iA1 VAL 195 HB -0.02 0.02 0.06 -0.04 2.12 2.14 1s9iA1 VAL 195 HG13 -0.08 0.03 -0.30 -0.04 0.97 0.58 1s9iA1 VAL 195 HG23 -0.23 -0.02 -0.04 -0.04 0.95 0.61 1s9iA1 LYS 196 H -0.18 0.26 0.13 -0.55 8.42 8.08 1s9iA1 LYS 196 HA -0.46 0.21 0.33 -0.75 4.32 3.64 1s9iA1 LYS 196 HB2 -1.19 -0.00 0.03 -0.04 1.87 0.67 1s9iA1 LYS 196 HB3 -1.01 0.21 0.01 -0.04 1.79 0.96 1s9iA1 LYS 196 HG2 -0.17 0.08 -0.28 -0.04 1.46 1.06 1s9iA1 LYS 196 HG3 -0.19 -0.16 -0.20 -0.04 1.46 0.87 1s9iA1 LYS 196 HD2 -0.13 0.03 -0.13 -0.04 1.69 1.42 1s9iA1 LYS 196 HD3 -0.03 0.01 -0.25 -0.04 1.68 1.37 1s9iA1 LYS 196 HE2 -0.01 -0.01 -0.14 -0.04 2.99 2.79 1s9iA1 LYS 196 HE3 0.01 -0.02 -0.09 -0.04 2.99 2.85 1s9iA1 PRO 197 HA -0.00 0.09 0.35 -0.51 4.44 4.37 1s9iA1 PRO 197 HB2 0.04 -0.00 0.02 -0.04 2.28 2.30 1s9iA1 PRO 197 HB3 0.06 0.08 -0.06 -0.04 2.02 2.06 1s9iA1 PRO 197 HG2 0.16 0.11 0.03 -0.04 2.03 2.29 1s9iA1 PRO 197 HG3 0.08 0.16 0.08 -0.04 2.03 2.31 1s9iA1 PRO 197 HD2 -0.48 0.15 0.16 -0.04 3.68 3.47 1s9iA1 PRO 197 HD3 -0.12 0.18 0.16 -0.04 3.65 3.83 1s9iA1 SER 198 H -0.06 0.20 -0.31 -0.55 8.46 7.74 1s9iA1 SER 198 HA 0.03 -0.08 0.44 -0.75 4.49 4.12 1s9iA1 SER 198 HB2 0.02 0.02 0.07 -0.04 3.95 4.02 1s9iA1 SER 198 HB3 0.02 0.02 0.04 -0.04 3.93 3.96 1s9iA1 ASN 199 H -0.03 0.72 -0.30 -0.55 8.53 8.38 1s9iA1 ASN 199 HA 0.06 0.14 0.82 -0.75 4.76 5.02 1s9iA1 ASN 199 HB2 -0.03 0.00 0.15 -0.04 2.88 2.96 1s9iA1 ASN 199 HB3 0.14 0.00 0.18 -0.04 2.79 3.07 1s9iA1 ASN 199 HD21 0.05 -0.06 -0.08 -0.04 7.03 6.91 1s9iA1 ASN 199 HD22 0.04 0.40 0.04 -0.04 7.74 8.18 1s9iA1 ILE 200 H 0.02 0.30 -0.08 -0.55 8.25 7.94 1s9iA1 ILE 200 HA 0.07 0.32 0.98 -0.75 4.18 4.79 1s9iA1 ILE 200 HB 0.04 -0.04 0.21 -0.04 1.89 2.06 1s9iA1 ILE 200 HG12 0.00 0.06 -0.11 -0.04 1.49 1.40 1s9iA1 ILE 200 HG13 -0.02 -0.05 -0.23 -0.04 1.21 0.87 1s9iA1 ILE 200 HG23 0.04 0.02 -0.09 -0.04 0.93 0.86 1s9iA1 ILE 200 HD13 -0.01 -0.01 -0.16 -0.04 0.88 0.66 1s9iA1 LEU 201 H 0.08 0.45 0.04 -0.55 8.37 8.39 1s9iA1 LEU 201 HA 0.07 0.16 0.61 -0.75 4.35 4.44 1s9iA1 LEU 201 HB2 0.08 -0.04 -0.11 -0.04 1.64 1.52 1s9iA1 LEU 201 HB3 0.06 0.01 -0.19 -0.04 1.64 1.48 1s9iA1 LEU 201 HG 0.05 0.02 -0.19 -0.04 1.64 1.48 1s9iA1 LEU 201 HD13 0.06 -0.01 -0.34 -0.04 0.93 0.60 1s9iA1 LEU 201 HD23 0.06 -0.01 -0.14 -0.04 0.89 0.77 1s9iA1 VAL 202 H 0.09 0.71 0.19 -0.55 8.24 8.68 1s9iA1 VAL 202 HA 0.15 0.40 1.04 -0.75 4.13 4.97 1s9iA1 VAL 202 HB 0.39 -0.05 0.03 -0.04 2.12 2.45 1s9iA1 VAL 202 HG13 0.30 0.00 -0.21 -0.04 0.97 1.02 1s9iA1 VAL 202 HG23 0.15 0.01 -0.25 -0.04 0.95 0.82 1s9iA1 ASN 203 H 0.21 0.40 0.20 -0.55 8.53 8.79 1s9iA1 ASN 203 HA 0.04 0.08 0.60 -0.75 4.76 4.72 1s9iA1 ASN 203 HB2 0.01 -0.06 0.16 -0.04 2.88 2.95 1s9iA1 ASN 203 HB3 0.02 0.11 -0.24 -0.04 2.79 2.64 1s9iA1 ASN 203 HD21 0.03 0.07 -0.08 -0.04 7.03 7.02 1s9iA1 ASN 203 HD22 0.02 0.08 -0.10 -0.04 7.74 7.70 1s9iA1 SER 204 H 0.02 0.20 0.09 -0.55 8.46 8.22 1s9iA1 SER 204 HA 0.02 0.15 0.32 -0.75 4.49 4.23 1s9iA1 SER 204 HB2 0.01 0.02 0.05 -0.04 3.95 4.00 1s9iA1 SER 204 HB3 0.01 0.15 0.04 -0.04 3.93 4.09 1s9iA1 ARG 205 H 0.05 0.08 -0.21 -0.55 8.46 7.82 1s9iA1 ARG 205 HA 0.05 0.05 0.62 -0.75 4.34 4.30 1s9iA1 ARG 205 HB2 0.04 -0.05 0.02 -0.04 1.90 1.87 1s9iA1 ARG 205 HB3 0.04 0.08 -0.01 -0.04 1.80 1.87 1s9iA1 ARG 205 HG2 0.03 0.06 0.07 -0.04 1.67 1.79 1s9iA1 ARG 205 HG3 0.03 -0.14 0.02 -0.04 1.67 1.54 1s9iA1 ARG 205 HD2 0.02 0.03 -0.01 -0.04 3.22 3.22 1s9iA1 ARG 205 HD3 0.02 0.07 0.01 -0.04 3.22 3.29 1s9iA1 GLY 206 H 0.14 0.44 -0.36 -0.55 8.43 8.11 1s9iA1 GLY 206 HA2 0.42 0.07 0.18 -0.51 4.01 4.17 1s9iA1 GLY 206 HA3 0.25 0.05 0.60 -0.51 4.01 4.40 1s9iA1 GLU 207 H 0.13 -0.09 -0.07 -0.55 8.60 8.02 1s9iA1 GLU 207 HA 0.02 0.18 0.59 -0.75 4.29 4.32 1s9iA1 GLU 207 HB2 0.04 -0.10 -0.07 -0.04 2.09 1.92 1s9iA1 GLU 207 HB3 -0.00 0.21 -0.04 -0.04 1.99 2.12 1s9iA1 GLU 207 HG2 0.00 0.08 -0.16 -0.04 2.34 2.22 1s9iA1 GLU 207 HG3 0.04 -0.19 -0.15 -0.04 2.34 2.00 1s9iA1 ILE 208 H 0.01 0.25 0.18 -0.55 8.25 8.14 1s9iA1 ILE 208 HA 0.05 0.26 0.90 -0.75 4.18 4.63 1s9iA1 ILE 208 HB -0.08 -0.03 0.16 -0.04 1.89 1.90 1s9iA1 ILE 208 HG12 -0.20 0.02 -0.12 -0.04 1.49 1.15 1s9iA1 ILE 208 HG13 -0.50 -0.04 -0.46 -0.04 1.21 0.17 1s9iA1 ILE 208 HG23 -0.01 0.00 -0.13 -0.04 0.93 0.74 1s9iA1 ILE 208 HD13 -0.77 -0.01 -0.17 -0.04 0.88 -0.11 1s9iA1 LYS 209 H 0.07 0.78 0.21 -0.55 8.42 8.93 1s9iA1 LYS 209 HA 0.11 0.29 0.77 -0.75 4.32 4.73 1s9iA1 LYS 209 HB2 0.07 0.01 -0.20 -0.04 1.87 1.71 1s9iA1 LYS 209 HB3 0.08 -0.16 -0.23 -0.04 1.79 1.45 1s9iA1 LYS 209 HG2 0.02 -0.06 -0.68 -0.04 1.46 0.69 1s9iA1 LYS 209 HG3 0.03 0.17 -0.63 -0.04 1.46 0.99 1s9iA1 LYS 209 HD2 0.02 -0.07 -0.31 -0.04 1.69 1.29 1s9iA1 LYS 209 HD3 0.03 -0.10 -0.28 -0.04 1.68 1.29 1s9iA1 LYS 209 HE2 -0.04 0.14 -0.20 -0.04 2.99 2.85 1s9iA1 LYS 209 HE3 -0.05 0.09 -0.15 -0.04 2.99 2.83 1s9iA1 LEU 210 H 0.13 0.12 0.19 -0.55 8.37 8.26 1s9iA1 LEU 210 HA 0.18 0.31 1.10 -0.75 4.35 5.18 1s9iA1 LEU 210 HB2 0.12 0.08 0.23 -0.04 1.64 2.03 1s9iA1 LEU 210 HB3 0.30 -0.03 -0.01 -0.04 1.64 1.85 1s9iA1 LEU 210 HG 0.09 0.06 -0.18 -0.04 1.64 1.57 1s9iA1 LEU 210 HD13 0.14 -0.03 -0.09 -0.04 0.93 0.92 1s9iA1 LEU 210 HD23 0.09 0.02 0.02 -0.04 0.89 0.99 1s9iA1 CYS 211 H 0.26 0.50 0.29 -0.55 8.50 9.01 1s9iA1 CYS 211 HA 0.25 0.17 0.73 -0.75 4.58 4.97 1s9iA1 CYS 211 HB2 -0.02 -0.10 0.16 -0.04 2.97 2.97 1s9iA1 CYS 211 HB3 0.10 0.02 -0.09 -0.04 2.97 2.97 1s9iA1 ASP 212 H -0.25 0.16 0.12 -0.55 8.40 7.88 1s9iA1 ASP 212 HA -0.24 0.03 0.28 -0.75 4.63 3.94 1s9iA1 ASP 212 HB2 0.07 0.15 -0.04 -0.04 2.71 2.86 1s9iA1 ASP 212 HB3 -0.02 0.02 0.13 -0.04 2.70 2.78 1s9iA1 PHE 213 H -0.74 0.01 -0.56 -0.55 8.34 6.50 1s9iA1 PHE 213 HA -0.69 -0.06 0.63 -0.75 4.62 3.75 1s9iA1 PHE 213 HB2 -0.33 0.07 -0.23 -0.04 3.15 2.62 1s9iA1 PHE 213 HB3 -0.96 0.02 -0.09 -0.04 3.06 1.99 1s9iA1 PHE 213 HD2 -0.16 0.02 -0.42 -0.04 7.28 6.68 1s9iA1 PHE 213 HE2 -0.10 0.14 -0.02 -0.04 7.38 7.35 1s9iA1 PHE 213 HZ -0.08 0.14 -0.02 -0.04 7.32 7.32 1s9iA1 GLY 214 H -0.06 0.18 0.07 -0.55 8.43 8.08 1s9iA1 GLY 214 HA2 -0.12 0.04 0.29 -0.51 4.01 3.71 1s9iA1 GLY 214 HA3 -0.07 0.06 0.26 -0.51 4.01 3.75 1s9iA1 VAL 215 H -0.17 0.31 0.15 -0.55 8.24 7.99 1s9iA1 VAL 215 HA -0.00 0.11 0.44 -0.75 4.13 3.93 1s9iA1 VAL 215 HB -0.16 -0.02 -0.05 -0.04 2.12 1.85 1s9iA1 VAL 215 HG13 -0.08 0.01 -0.10 -0.04 0.97 0.76 1s9iA1 VAL 215 HG23 -0.31 0.01 0.03 -0.04 0.95 0.63 1s9iA1 SER 216 H -0.11 0.08 -0.04 -0.55 8.46 7.85 1s9iA1 SER 216 HA -0.05 0.21 0.69 -0.75 4.49 4.58 1s9iA1 SER 216 HB2 -0.07 0.13 -0.14 -0.04 3.95 3.84 1s9iA1 SER 216 HB3 -0.08 0.02 0.08 -0.04 3.93 3.91 1s9iA1 GLY 217 H -0.03 0.27 0.12 -0.55 8.43 8.24 1s9iA1 GLY 217 HA2 -0.02 0.15 0.41 -0.51 4.01 4.04 1s9iA1 GLY 217 HA3 -0.01 0.10 0.30 -0.51 4.01 3.89 1s9iA1 GLN 218 H -0.02 0.10 -0.15 -0.55 8.47 7.86 1s9iA1 GLN 218 HA -0.01 0.11 0.26 -0.75 4.36 3.96 1s9iA1 GLN 218 HB2 -0.02 0.02 0.00 -0.04 2.15 2.12 1s9iA1 GLN 218 HB3 -0.02 -0.02 -0.09 -0.04 2.02 1.85 1s9iA1 GLN 218 HG2 -0.01 0.01 -0.08 -0.04 2.40 2.28 1s9iA1 GLN 218 HG3 -0.02 0.01 -0.19 -0.04 2.39 2.15 1s9iA1 GLN 218 HE21 -0.01 0.04 -0.05 -0.04 6.97 6.91 1s9iA1 GLN 218 HE22 -0.01 0.00 -0.04 -0.04 7.69 7.61 1s9iA1 LEU 219 H -0.04 0.07 -0.38 -0.55 8.37 7.47 1s9iA1 LEU 219 HA -0.03 0.06 0.28 -0.75 4.35 3.90 1s9iA1 LEU 219 HB2 -0.06 -0.09 0.04 -0.04 1.64 1.49 1s9iA1 LEU 219 HB3 -0.07 0.10 -0.09 -0.04 1.64 1.55 1s9iA1 LEU 219 HG -0.05 -0.05 -0.02 -0.04 1.64 1.48 1s9iA1 LEU 219 HD13 -0.09 0.00 -0.04 -0.04 0.93 0.77 1s9iA1 LEU 219 HD23 -0.05 0.02 -0.02 -0.04 0.89 0.80 1s9iA1 ILE 220 H -0.03 0.30 -0.30 -0.55 8.25 7.67 1s9iA1 ILE 220 HA -0.03 0.06 0.52 -0.75 4.18 3.99 1s9iA1 ILE 220 HB -0.02 0.11 0.16 -0.04 1.89 2.11 1s9iA1 ILE 220 HG12 -0.06 0.02 -0.00 -0.04 1.49 1.41 1s9iA1 ILE 220 HG13 -0.05 -0.04 -0.04 -0.04 1.21 1.03 1s9iA1 ILE 220 HG23 -0.00 0.01 -0.13 -0.04 0.93 0.77 1s9iA1 ILE 220 HD13 -0.06 0.04 -0.06 -0.04 0.88 0.76 1s9iA1 ASP 221 H -0.01 0.46 -0.01 -0.55 8.40 8.29 1s9iA1 ASP 221 HA 0.01 0.07 0.34 -0.75 4.63 4.30 1s9iA1 ASP 221 HB2 -0.00 0.01 0.06 -0.04 2.71 2.74 1s9iA1 ASP 221 HB3 0.00 -0.04 0.04 -0.04 2.70 2.66 1s9iA1 SER 222 H -0.01 0.10 -0.90 -0.55 8.46 7.10 1s9iA1 SER 222 HA -0.00 0.03 0.62 -0.75 4.49 4.38 1s9iA1 SER 222 HB2 -0.02 0.06 0.08 -0.04 3.95 4.03 1s9iA1 SER 222 HB3 -0.01 -0.09 -0.06 -0.04 3.93 3.73 1s9iA1 MET 223 H -0.01 0.37 -0.16 -0.55 8.47 8.12 1s9iA1 MET 223 HA 0.00 0.12 0.56 -0.75 4.52 4.45 1s9iA1 MET 223 HB2 -0.00 0.04 0.11 -0.04 2.15 2.26 1s9iA1 MET 223 HB3 -0.00 -0.05 0.03 -0.04 2.03 1.97 1s9iA1 MET 223 HG2 -0.02 -0.13 -0.14 -0.04 2.63 2.30 1s9iA1 MET 223 HG3 -0.02 0.38 0.14 -0.04 2.56 3.02 1s9iA1 MET 223 HE3 -0.03 -0.02 -0.02 -0.04 2.10 1.99 1s9iA1 VAL 228 HA 0.01 -0.06 0.23 -0.75 4.13 3.56 1s9iA1 VAL 228 HB 0.01 -0.02 -0.07 -0.04 2.12 1.99 1s9iA1 VAL 228 HG13 0.01 0.01 0.04 -0.04 0.97 0.98 1s9iA1 VAL 228 HG23 0.01 0.00 0.12 -0.04 0.95 1.04 1s9iA1 GLY 229 H 0.01 0.11 0.02 -0.55 8.43 8.03 1s9iA1 GLY 229 HA2 0.01 0.18 0.59 -0.51 4.01 4.28 1s9iA1 GLY 229 HA3 0.01 0.00 0.32 -0.51 4.01 3.83 1s9iA1 THR 230 H -0.02 0.28 -0.20 -0.55 8.28 7.79 1s9iA1 THR 230 HA -0.04 0.07 0.54 -0.75 4.39 4.21 1s9iA1 THR 230 HB -0.07 0.07 -0.09 -0.04 4.32 4.19 1s9iA1 THR 230 HG23 -0.02 -0.00 0.03 -0.04 1.22 1.18 1s9iA1 ARG 231 H -0.11 0.11 -0.18 -0.55 8.46 7.73 1s9iA1 ARG 231 HA -0.28 0.05 0.29 -0.75 4.34 3.65 1s9iA1 ARG 231 HB2 -2.07 0.03 -0.03 -0.04 1.90 -0.21 1s9iA1 ARG 231 HB3 -0.61 0.21 0.13 -0.04 1.80 1.49 1s9iA1 ARG 231 HG2 -0.26 -0.04 -0.33 -0.04 1.67 1.00 1s9iA1 ARG 231 HG3 -0.33 -0.05 0.01 -0.04 1.67 1.26 1s9iA1 ARG 231 HD2 -1.02 0.02 -0.06 -0.04 3.22 2.12 1s9iA1 ARG 231 HD3 -0.28 0.05 -0.05 -0.04 3.22 2.90 1s9iA1 SER 232 H -0.06 0.17 0.05 -0.55 8.46 8.07 1s9iA1 SER 232 HA 0.03 0.15 0.60 -0.75 4.49 4.51 1s9iA1 SER 232 HB2 0.03 -0.01 0.03 -0.04 3.95 3.96 1s9iA1 SER 232 HB3 0.08 0.10 0.00 -0.04 3.93 4.07 1s9iA1 TYR 233 H 0.29 0.12 0.14 -0.55 8.29 8.29 1s9iA1 TYR 233 HA 0.28 0.25 0.80 -0.75 4.56 5.14 1s9iA1 TYR 233 HB2 0.14 -0.04 0.05 -0.04 3.06 3.17 1s9iA1 TYR 233 HB3 0.17 0.06 0.23 -0.04 2.98 3.39 1s9iA1 TYR 233 HD2 0.09 0.01 -0.02 -0.04 7.15 7.19 1s9iA1 TYR 233 HE2 0.07 0.02 -0.07 -0.04 6.85 6.82 1s9iA1 MET 234 H 0.18 -0.02 -0.09 -0.55 8.47 8.00 1s9iA1 MET 234 HA 0.14 0.06 0.50 -0.75 4.52 4.47 1s9iA1 MET 234 HB2 0.06 -0.03 0.05 -0.04 2.15 2.19 1s9iA1 MET 234 HB3 -0.01 0.04 -0.07 -0.04 2.03 1.95 1s9iA1 MET 234 HG2 0.13 0.03 -0.00 -0.04 2.63 2.74 1s9iA1 MET 234 HG3 0.14 -0.06 -0.02 -0.04 2.56 2.58 1s9iA1 MET 234 HE3 0.07 0.01 -0.04 -0.04 2.10 2.10 1s9iA1 ALA 235 H -0.17 0.03 0.17 -0.55 8.40 7.88 1s9iA1 ALA 235 HA -1.73 0.27 0.41 -0.75 4.34 2.53 1s9iA1 ALA 235 HB3 -0.46 0.01 0.14 -0.04 1.41 1.06 1s9iA1 PRO 236 HA -0.31 0.07 0.26 -0.51 4.44 3.95 1s9iA1 PRO 236 HB2 -0.33 -0.01 0.08 -0.04 2.28 1.97 1s9iA1 PRO 236 HB3 -0.29 0.20 0.15 -0.04 2.02 2.04 1s9iA1 PRO 236 HG2 -0.74 0.06 0.18 -0.04 2.03 1.49 1s9iA1 PRO 236 HG3 -0.75 0.32 0.14 -0.04 2.03 1.71 1s9iA1 PRO 236 HD2 -1.86 0.06 0.21 -0.04 3.68 2.05 1s9iA1 PRO 236 HD3 -2.41 0.24 0.18 -0.04 3.65 1.62 1s9iA1 GLU 237 H -0.36 0.16 -0.21 -0.55 8.60 7.65 1s9iA1 GLU 237 HA -0.14 0.10 0.29 -0.75 4.29 3.78 1s9iA1 GLU 237 HB2 -0.11 -0.01 0.08 -0.04 2.09 2.01 1s9iA1 GLU 237 HB3 -0.17 0.12 0.12 -0.04 1.99 2.02 1s9iA1 GLU 237 HG2 -0.15 0.10 -0.39 -0.04 2.34 1.86 1s9iA1 GLU 237 HG3 -0.12 -0.04 -0.05 -0.04 2.34 2.08 1s9iA1 ARG 238 H -0.23 0.20 -0.34 -0.55 8.46 7.53 1s9iA1 ARG 238 HA -0.10 0.36 0.53 -0.75 4.34 4.38 1s9iA1 ARG 238 HB2 -0.21 -0.12 0.09 -0.04 1.90 1.62 1s9iA1 ARG 238 HB3 -0.09 0.02 -0.02 -0.04 1.80 1.67 1s9iA1 ARG 238 HG2 -0.09 0.15 -0.05 -0.04 1.67 1.64 1s9iA1 ARG 238 HG3 -0.07 -0.09 0.01 -0.04 1.67 1.47 1s9iA1 ARG 238 HD2 0.10 -0.00 -0.05 -0.04 3.22 3.22 1s9iA1 ARG 238 HD3 -0.02 0.04 -0.20 -0.04 3.22 2.99 1s9iA1 LEU 239 H -0.13 0.47 -0.13 -0.55 8.37 8.03 1s9iA1 LEU 239 HA -0.03 -0.01 0.35 -0.75 4.35 3.91 1s9iA1 LEU 239 HB2 -0.10 0.21 0.06 -0.04 1.64 1.77 1s9iA1 LEU 239 HB3 -0.04 -0.06 0.00 -0.04 1.64 1.50 1s9iA1 LEU 239 HG -0.09 0.06 -0.17 -0.04 1.64 1.40 1s9iA1 LEU 239 HD13 -0.08 0.01 -0.11 -0.04 0.93 0.71 1s9iA1 LEU 239 HD23 -0.00 -0.04 -0.03 -0.04 0.89 0.78 1s9iA1 GLN 240 H -0.09 0.28 -0.48 -0.55 8.47 7.64 1s9iA1 GLN 240 HA -0.02 0.07 0.49 -0.75 4.36 4.14 1s9iA1 GLN 240 HB2 -0.07 0.05 0.08 -0.04 2.15 2.16 1s9iA1 GLN 240 HB3 -0.04 -0.06 0.17 -0.04 2.02 2.05 1s9iA1 GLN 240 HG2 -0.04 -0.04 -0.01 -0.04 2.40 2.27 1s9iA1 GLN 240 HG3 -0.07 0.05 -0.04 -0.04 2.39 2.29 1s9iA1 GLN 240 HE21 -0.06 -0.00 -0.05 -0.04 6.97 6.81 1s9iA1 GLN 240 HE22 -0.05 -0.03 -0.04 -0.04 7.69 7.53 1s9iA1 GLY 241 H -0.03 0.58 -0.72 -0.55 8.43 7.71 1s9iA1 GLY 241 HA2 -0.00 0.01 0.24 -0.51 4.01 3.75 1s9iA1 GLY 241 HA3 0.01 -0.03 0.18 -0.51 4.01 3.65 1s9iA1 THR 242 H -0.03 0.32 -0.32 -0.55 8.28 7.70 1s9iA1 THR 242 HA 0.03 0.02 0.75 -0.75 4.39 4.44 1s9iA1 THR 242 HB -0.00 -0.07 0.07 -0.04 4.32 4.27 1s9iA1 THR 242 HG23 -0.03 0.04 0.01 -0.04 1.22 1.20 1s9iA1 HIS 243 H 0.13 0.05 0.10 -0.55 8.41 8.16 1s9iA1 HIS 243 HA 0.05 0.08 0.07 -0.75 4.63 4.08 1s9iA1 HIS 243 HB2 0.02 0.00 0.13 -0.04 3.26 3.37 1s9iA1 HIS 243 HB3 0.04 0.04 -0.01 -0.04 3.20 3.23 1s9iA1 HIS 243 HD2 0.08 0.13 0.04 -0.04 6.97 7.18 1s9iA1 HIS 243 HE1 0.02 0.01 0.00 -0.04 7.75 7.74 1s9iA1 TYR 244 H -0.24 0.09 0.13 -0.55 8.29 7.71 1s9iA1 TYR 244 HA -0.04 -0.04 0.37 -0.75 4.56 4.09 1s9iA1 TYR 244 HB2 -0.19 0.01 0.16 -0.04 3.06 3.00 1s9iA1 TYR 244 HB3 0.01 0.01 0.11 -0.04 2.98 3.07 1s9iA1 TYR 244 HD2 -0.00 0.02 -0.10 -0.04 7.15 7.02 1s9iA1 TYR 244 HE2 0.06 0.04 -0.03 -0.04 6.85 6.88 1s9iA1 SER 245 H -0.26 0.01 0.20 -0.55 8.46 7.86 1s9iA1 SER 245 HA 0.09 0.27 0.80 -0.75 4.49 4.90 1s9iA1 SER 245 HB2 -0.00 0.20 0.02 -0.04 3.95 4.12 1s9iA1 SER 245 HB3 -0.08 -0.05 0.09 -0.04 3.93 3.85 1s9iA1 VAL 246 H 0.04 0.23 0.18 -0.55 8.24 8.14 1s9iA1 VAL 246 HA 0.10 0.16 0.65 -0.75 4.13 4.29 1s9iA1 VAL 246 HB 0.03 0.01 0.01 -0.04 2.12 2.13 1s9iA1 VAL 246 HG13 0.05 0.02 0.06 -0.04 0.97 1.06 1s9iA1 VAL 246 HG23 0.03 0.02 0.14 -0.04 0.95 1.10 1s9iA1 GLN 247 H -0.01 0.12 -0.00 -0.55 8.47 8.04 1s9iA1 GLN 247 HA 0.01 0.14 0.33 -0.75 4.36 4.09 1s9iA1 GLN 247 HB2 -0.04 -0.02 -0.04 -0.04 2.15 2.01 1s9iA1 GLN 247 HB3 -0.00 0.24 0.13 -0.04 2.02 2.34 1s9iA1 GLN 247 HG2 -0.02 -0.22 0.11 -0.04 2.40 2.23 1s9iA1 GLN 247 HG3 -0.02 0.14 -0.01 -0.04 2.39 2.46 1s9iA1 GLN 247 HE21 0.00 -0.13 -0.09 -0.04 6.97 6.70 1s9iA1 GLN 247 HE22 -0.00 0.23 -0.07 -0.04 7.69 7.81 1s9iA1 SER 248 H -0.17 0.04 -0.60 -0.55 8.46 7.19 1s9iA1 SER 248 HA -0.16 0.11 0.58 -0.75 4.49 4.26 1s9iA1 SER 248 HB2 -1.09 0.21 0.15 -0.04 3.95 3.18 1s9iA1 SER 248 HB3 -1.12 0.04 0.04 -0.04 3.93 2.85 1s9iA1 ASP 249 H 0.01 0.34 -0.07 -0.55 8.40 8.14 1s9iA1 ASP 249 HA 0.19 -0.00 0.48 -0.75 4.63 4.54 1s9iA1 ASP 249 HB2 0.13 0.20 0.19 -0.04 2.71 3.19 1s9iA1 ASP 249 HB3 0.11 -0.04 -0.03 -0.04 2.70 2.71 1s9iA1 ILE 250 H 0.05 0.37 -0.20 -0.55 8.25 7.92 1s9iA1 ILE 250 HA 0.01 -0.03 0.34 -0.75 4.18 3.75 1s9iA1 ILE 250 HB 0.03 0.16 0.17 -0.04 1.89 2.21 1s9iA1 ILE 250 HG12 0.02 -0.08 -0.06 -0.04 1.49 1.33 1s9iA1 ILE 250 HG13 0.02 0.01 -0.19 -0.04 1.21 1.00 1s9iA1 ILE 250 HG23 -0.06 0.08 -0.07 -0.04 0.93 0.84 1s9iA1 ILE 250 HD13 -0.01 0.06 -0.16 -0.04 0.88 0.72 1s9iA1 TRP 251 H 0.20 0.41 -0.16 -0.55 7.97 7.87 1s9iA1 TRP 251 HA -0.06 0.29 0.53 -0.75 4.62 4.62 1s9iA1 TRP 251 HB2 -0.07 0.08 0.18 -0.04 3.23 3.38 1s9iA1 TRP 251 HB3 -0.07 -0.01 0.23 -0.04 3.23 3.35 1s9iA1 TRP 251 HD1 0.03 0.16 -0.46 -0.04 7.22 6.90 1s9iA1 TRP 251 HE1 0.01 0.05 -0.28 -0.04 10.20 9.93 1s9iA1 TRP 251 HE3 -0.06 0.11 -0.09 -0.04 7.59 7.51 1s9iA1 TRP 251 HZ2 -0.03 0.04 0.00 -0.04 7.44 7.41 1s9iA1 TRP 251 HZ3 -0.06 0.02 -0.52 -0.04 7.13 6.52 1s9iA1 TRP 251 HH2 -0.05 0.11 0.04 -0.04 7.19 7.25 1s9iA1 SER 252 H 0.25 0.42 -0.13 -0.55 8.46 8.45 1s9iA1 SER 252 HA 0.27 0.10 0.44 -0.75 4.49 4.54 1s9iA1 SER 252 HB2 0.15 -0.05 0.23 -0.04 3.95 4.25 1s9iA1 SER 252 HB3 0.09 0.10 0.07 -0.04 3.93 4.15 1s9iA1 MET 253 H 0.03 0.49 -0.36 -0.55 8.47 8.08 1s9iA1 MET 253 HA -0.01 -0.04 0.39 -0.75 4.52 4.10 1s9iA1 MET 253 HB2 0.01 0.02 0.01 -0.04 2.15 2.15 1s9iA1 MET 253 HB3 -0.02 0.15 0.08 -0.04 2.03 2.19 1s9iA1 MET 253 HG2 0.05 -0.03 -0.16 -0.04 2.63 2.45 1s9iA1 MET 253 HG3 0.02 -0.06 -0.07 -0.04 2.56 2.42 1s9iA1 MET 253 HE3 0.04 0.01 -0.10 -0.04 2.10 2.01 1s9iA1 GLY 254 H -0.14 0.62 -0.04 -0.55 8.43 8.32 1s9iA1 GLY 254 HA2 -0.18 -0.08 0.40 -0.51 4.01 3.64 1s9iA1 GLY 254 HA3 -0.32 0.16 0.27 -0.51 4.01 3.61 1s9iA1 LEU 255 H -0.44 0.57 -0.03 -0.55 8.37 7.91 1s9iA1 LEU 255 HA -0.27 0.02 0.38 -0.75 4.35 3.73 1s9iA1 LEU 255 HB2 -0.40 0.15 0.09 -0.04 1.64 1.44 1s9iA1 LEU 255 HB3 0.10 0.03 -0.02 -0.04 1.64 1.70 1s9iA1 LEU 255 HG -0.23 -0.07 0.03 -0.04 1.64 1.33 1s9iA1 LEU 255 HD13 -0.32 0.01 -0.01 -0.04 0.93 0.57 1s9iA1 LEU 255 HD23 -0.05 -0.02 -0.01 -0.04 0.89 0.77 1s9iA1 SER 256 H 0.02 0.46 -0.45 -0.55 8.46 7.95 1s9iA1 SER 256 HA 0.16 -0.04 0.42 -0.75 4.49 4.27 1s9iA1 SER 256 HB2 0.00 0.20 0.14 -0.04 3.95 4.26 1s9iA1 SER 256 HB3 0.01 -0.15 -0.06 -0.04 3.93 3.69 1s9iA1 LEU 257 H -0.03 0.66 -0.09 -0.55 8.37 8.37 1s9iA1 LEU 257 HA 0.06 -0.04 0.44 -0.75 4.35 4.05 1s9iA1 LEU 257 HB2 -0.06 0.18 0.21 -0.04 1.64 1.94 1s9iA1 LEU 257 HB3 0.05 -0.10 -0.03 -0.04 1.64 1.52 1s9iA1 LEU 257 HG 0.08 0.20 -0.02 -0.04 1.64 1.86 1s9iA1 LEU 257 HD13 0.34 -0.03 -0.09 -0.04 0.93 1.10 1s9iA1 LEU 257 HD23 0.15 -0.03 -0.07 -0.04 0.89 0.90 1s9iA1 VAL 258 H -0.15 0.69 -0.01 -0.55 8.24 8.22 1s9iA1 VAL 258 HA -0.23 -0.06 0.26 -0.75 4.13 3.35 1s9iA1 VAL 258 HB -0.18 0.10 0.03 -0.04 2.12 2.03 1s9iA1 VAL 258 HG13 -0.15 0.00 -0.18 -0.04 0.97 0.60 1s9iA1 VAL 258 HG23 -0.29 0.03 -0.15 -0.04 0.95 0.50 1s9iA1 GLU 259 H -0.02 0.56 -0.34 -0.55 8.60 8.25 1s9iA1 GLU 259 HA 0.01 0.27 0.47 -0.75 4.29 4.29 1s9iA1 GLU 259 HB2 0.11 0.06 0.08 -0.04 2.09 2.31 1s9iA1 GLU 259 HB3 0.12 0.08 0.13 -0.04 1.99 2.28 1s9iA1 GLU 259 HG2 0.13 -0.00 -0.37 -0.04 2.34 2.05 1s9iA1 GLU 259 HG3 0.13 0.02 -0.65 -0.04 2.34 1.80 1s9iA1 LEU 260 H 0.06 0.56 -0.04 -0.55 8.37 8.40 1s9iA1 LEU 260 HA 0.10 0.06 0.33 -0.75 4.35 4.08 1s9iA1 LEU 260 HB2 0.08 0.05 0.11 -0.04 1.64 1.84 1s9iA1 LEU 260 HB3 0.11 -0.09 0.02 -0.04 1.64 1.64 1s9iA1 LEU 260 HG 0.09 0.08 0.05 -0.04 1.64 1.82 1s9iA1 LEU 260 HD13 0.08 -0.04 -0.09 -0.04 0.93 0.84 1s9iA1 LEU 260 HD23 0.11 -0.04 -0.11 -0.04 0.89 0.82 1s9iA1 ALA 261 H 0.02 0.62 -0.22 -0.55 8.40 8.28 1s9iA1 ALA 261 HA 0.15 0.08 0.50 -0.75 4.34 4.32 1s9iA1 ALA 261 HB3 -0.30 -0.03 0.01 -0.04 1.41 1.05 1s9iA1 VAL 262 H 0.06 0.46 -0.13 -0.55 8.24 8.08 1s9iA1 VAL 262 HA 0.26 0.08 0.57 -0.75 4.13 4.29 1s9iA1 VAL 262 HB 0.04 0.20 0.16 -0.04 2.12 2.48 1s9iA1 VAL 262 HG13 0.04 -0.03 -0.06 -0.04 0.97 0.88 1s9iA1 VAL 262 HG23 0.17 -0.04 0.00 -0.04 0.95 1.05 1s9iA1 GLY 263 H 0.07 0.61 0.05 -0.55 8.43 8.62 1s9iA1 GLY 263 HA2 0.06 0.04 0.34 -0.51 4.01 3.95 1s9iA1 GLY 263 HA3 0.02 0.16 0.68 -0.51 4.01 4.36 1s9iA1 ARG 264 H 0.03 0.20 -0.11 -0.55 8.46 8.03 1s9iA1 ARG 264 HA 0.07 0.06 0.49 -0.75 4.34 4.21 1s9iA1 ARG 264 HB2 0.05 -0.08 0.09 -0.04 1.90 1.92 1s9iA1 ARG 264 HB3 0.02 0.09 -0.27 -0.04 1.80 1.60 1s9iA1 ARG 264 HG2 -0.00 -0.05 -0.23 -0.04 1.67 1.35 1s9iA1 ARG 264 HG3 0.01 0.23 -0.49 -0.04 1.67 1.37 1s9iA1 ARG 264 HD2 0.01 -0.02 -0.08 -0.04 3.22 3.10 1s9iA1 ARG 264 HD3 -0.00 -0.02 -0.12 -0.04 3.22 3.04 1s9iA1 TYR 265 H 0.17 0.10 0.08 -0.55 8.29 8.09 1s9iA1 TYR 265 HA -0.02 0.05 0.48 -0.75 4.56 4.32 1s9iA1 TYR 265 HB2 -0.02 -0.02 0.10 -0.04 3.06 3.08 1s9iA1 TYR 265 HB3 -0.04 0.03 0.12 -0.04 2.98 3.04 1s9iA1 TYR 265 HD2 -0.14 0.02 -0.05 -0.04 7.15 6.95 1s9iA1 TYR 265 HE2 -0.44 0.03 -0.09 -0.04 6.85 6.31 1s9iA1 PRO 266 HA -0.15 0.20 0.24 -0.51 4.44 4.22 1s9iA1 PRO 266 HB2 -0.22 -0.01 -0.11 -0.04 2.28 1.90 1s9iA1 PRO 266 HB3 -0.13 0.05 -0.02 -0.04 2.02 1.87 1s9iA1 PRO 266 HG2 -0.23 -0.01 0.00 -0.04 2.03 1.74 1s9iA1 PRO 266 HG3 -0.13 0.09 -0.13 -0.04 2.03 1.82 1s9iA1 PRO 266 HD2 -0.79 0.04 0.12 -0.04 3.68 3.02 1s9iA1 PRO 266 HD3 -0.18 0.04 0.26 -0.04 3.65 3.73 1s9iA1 ILE 267 H -0.99 0.00 -0.33 -0.55 8.25 6.38 1s9iA1 ILE 267 HA -0.24 0.06 0.03 -0.75 4.18 3.28 1s9iA1 ILE 267 HB -0.38 -0.05 0.03 -0.04 1.89 1.46 1s9iA1 ILE 267 HG12 -0.65 -0.04 -0.00 -0.04 1.49 0.75 1s9iA1 ILE 267 HG13 -0.01 -0.02 -0.00 -0.04 1.21 1.14 1s9iA1 ILE 267 HG23 -0.04 -0.01 -0.16 -0.04 0.93 0.69 1s9iA1 ILE 267 HD13 -0.00 0.02 -0.05 -0.04 0.88 0.80 1s9iA1 PRO 268 HA -0.38 0.10 0.68 -0.51 4.44 4.32 1s9iA1 PRO 268 HB2 -0.09 0.07 0.07 -0.04 2.28 2.30 1s9iA1 PRO 268 HB3 -0.14 -0.05 0.10 -0.04 2.02 1.88 1s9iA1 PRO 268 HG2 -0.01 0.03 0.07 -0.04 2.03 2.07 1s9iA1 PRO 268 HG3 -0.09 -0.08 0.04 -0.04 2.03 1.86 1s9iA1 PRO 268 HD2 -0.06 0.21 -0.12 -0.04 3.68 3.67 1s9iA1 PRO 268 HD3 -0.00 -0.02 -0.01 -0.04 3.65 3.58 1s9iA1 PRO 269 HA -0.08 0.26 0.41 -0.51 4.44 4.52 1s9iA1 PRO 269 HB2 0.00 -0.11 -0.05 -0.04 2.28 2.08 1s9iA1 PRO 269 HB3 -0.02 -0.01 0.08 -0.04 2.02 2.03 1s9iA1 PRO 269 HG2 0.11 -0.06 0.04 -0.04 2.03 2.08 1s9iA1 PRO 269 HG3 0.01 0.15 0.03 -0.04 2.03 2.18 1s9iA1 PRO 269 HD2 -0.10 -0.07 0.14 -0.04 3.68 3.61 1s9iA1 PRO 269 HD3 -0.42 0.37 0.31 -0.04 3.65 3.87 1s9iA1 PRO 270 HA -0.01 -0.00 5.30 -0.51 4.44 9.21 1s9iA1 PRO 270 HB2 0.02 -0.06 -0.07 -0.04 2.28 2.13 1s9iA1 PRO 270 HB3 -0.00 0.08 -0.40 -0.04 2.02 1.66 1s9iA1 PRO 270 HG2 0.03 -0.04 0.08 -0.04 2.03 2.07 1s9iA1 PRO 270 HG3 0.02 0.08 -0.06 -0.04 2.03 2.03 1s9iA1 PRO 270 HD2 -0.03 0.07 0.20 -0.04 3.68 3.88 1s9iA1 PRO 270 HD3 -0.04 0.25 0.05 -0.04 3.65 3.87 1s9iA1 ASP 271 H -0.00 0.12 -0.55 -0.55 8.40 7.42 1s9iA1 ASP 271 HA 0.01 0.16 0.46 -0.75 4.63 4.51 1s9iA1 ASP 271 HB2 0.01 0.00 0.05 -0.04 2.71 2.74 1s9iA1 ASP 271 HB3 0.00 0.15 0.02 -0.04 2.70 2.83 1s9iA1 ALA 272 H 0.02 0.17 0.09 -0.55 8.40 8.14 1s9iA1 ALA 272 HA 0.03 0.13 0.23 -0.75 4.34 3.97 1s9iA1 ALA 272 HB3 0.02 0.02 0.05 -0.04 1.41 1.45 1s9iA1 LYS 273 H 0.01 0.05 -0.28 -0.55 8.42 7.65 1s9iA1 LYS 273 HA 0.01 0.06 0.35 -0.75 4.32 3.99 1s9iA1 LYS 273 HB2 0.01 -0.03 0.06 -0.04 1.87 1.87 1s9iA1 LYS 273 HB3 0.01 0.00 0.03 -0.04 1.79 1.78 1s9iA1 LYS 273 HG2 0.00 0.06 -0.14 -0.04 1.46 1.34 1s9iA1 LYS 273 HG3 0.01 0.00 0.02 -0.04 1.46 1.45 1s9iA1 LYS 273 HD2 0.00 -0.01 -0.01 -0.04 1.69 1.64 1s9iA1 LYS 273 HD3 0.01 -0.03 -0.00 -0.04 1.68 1.61 1s9iA1 LYS 273 HE2 0.00 0.02 -0.03 -0.04 2.99 2.94 1s9iA1 LYS 273 HE3 0.00 0.03 -0.04 -0.04 2.99 2.95 1s9iA1 GLU 274 H 0.01 0.24 -0.12 -0.55 8.60 8.19 1s9iA1 GLU 274 HA -0.00 0.06 0.41 -0.75 4.29 4.00 1s9iA1 GLU 274 HB2 -0.00 -0.09 0.16 -0.04 2.09 2.12 1s9iA1 GLU 274 HB3 0.00 0.04 0.15 -0.04 1.99 2.14 1s9iA1 GLU 274 HG2 -0.02 0.03 -0.03 -0.04 2.34 2.27 1s9iA1 GLU 274 HG3 -0.01 -0.00 0.05 -0.04 2.34 2.33 1s9iA1 LEU 275 H 0.03 0.38 -0.27 -0.55 8.37 7.97 1s9iA1 LEU 275 HA 0.05 0.10 0.44 -0.75 4.35 4.19 1s9iA1 LEU 275 HB2 0.08 0.08 0.02 -0.04 1.64 1.78 1s9iA1 LEU 275 HB3 0.19 0.00 0.00 -0.04 1.64 1.79 1s9iA1 LEU 275 HG 0.06 -0.04 -0.15 -0.04 1.64 1.47 1s9iA1 LEU 275 HD13 0.06 -0.01 -0.09 -0.04 0.93 0.84 1s9iA1 LEU 275 HD23 0.18 0.01 0.02 -0.04 0.89 1.07 1s9iA1 GLU 276 H 0.04 0.43 -0.27 -0.55 8.60 8.26 1s9iA1 GLU 276 HA 0.07 0.02 0.36 -0.75 4.29 3.99 1s9iA1 GLU 276 HB2 0.03 0.04 0.10 -0.04 2.09 2.22 1s9iA1 GLU 276 HB3 0.02 0.12 0.04 -0.04 1.99 2.13 1s9iA1 GLU 276 HG2 0.02 -0.02 0.03 -0.04 2.34 2.33 1s9iA1 GLU 276 HG3 0.03 -0.06 0.10 -0.04 2.34 2.37 1s9iA1 ALA 277 H -0.00 0.31 -0.44 -0.55 8.40 7.72 1s9iA1 ALA 277 HA -0.01 0.05 0.63 -0.75 4.34 4.25 1s9iA1 ALA 277 HB3 -0.02 0.02 0.10 -0.04 1.41 1.47 1s9iA1 ILE 278 H -0.08 0.19 -0.43 -0.55 8.25 7.38 1s9iA1 ILE 278 HA -0.24 0.14 0.73 -0.75 4.18 4.06 1s9iA1 ILE 278 HB -0.57 -0.00 0.17 -0.04 1.89 1.44 1s9iA1 ILE 278 HG12 -0.18 0.03 -0.03 -0.04 1.49 1.28 1s9iA1 ILE 278 HG13 -0.12 0.12 -0.01 -0.04 1.21 1.15 1s9iA1 ILE 278 HG23 -0.96 0.01 -0.02 -0.04 0.93 -0.09 1s9iA1 ILE 278 HD13 -0.08 -0.03 -0.09 -0.04 0.88 0.64 1s9iA1 PHE 279 H 0.07 0.44 -0.03 -0.55 8.34 8.27 1s9iA1 PHE 279 HA -0.00 0.11 0.45 -0.75 4.62 4.42 1s9iA1 PHE 279 HB2 -0.06 -0.05 0.19 -0.04 3.15 3.19 1s9iA1 PHE 279 HB3 -0.03 -0.00 0.13 -0.04 3.06 3.11 1s9iA1 PHE 279 HD2 -0.02 0.06 -0.00 -0.04 7.28 7.28 1s9iA1 PHE 279 HE2 0.15 0.04 0.01 -0.04 7.38 7.54 1s9iA1 PHE 279 HZ 0.24 -0.02 -0.02 -0.04 7.32 7.48 1s9iA1 GLY 280 H 0.07 0.18 -0.09 -0.55 8.43 8.04 1s9iA1 GLY 280 HA2 0.08 -0.05 0.40 -0.51 4.01 3.92 1s9iA1 GLY 280 HA3 0.05 0.17 0.39 -0.51 4.01 4.10 1s9iA1 ARG 281 H 0.02 -0.00 0.12 -0.55 8.46 8.05 1s9iA1 ARG 281 HA 0.05 0.07 0.37 -0.75 4.34 4.07 1s9iA1 ARG 281 HB2 0.02 -0.00 0.13 -0.04 1.90 2.01 1s9iA1 ARG 281 HB3 0.02 0.02 -0.00 -0.04 1.80 1.79 1s9iA1 ARG 281 HG2 0.01 -0.00 -0.16 -0.04 1.67 1.47 1s9iA1 ARG 281 HG3 0.01 -0.04 0.01 -0.04 1.67 1.62 1s9iA1 ARG 281 HD2 0.01 -0.04 -0.01 -0.04 3.22 3.14 1s9iA1 ARG 281 HD3 0.01 0.04 0.04 -0.04 3.22 3.26 1s9iA1 PRO 282 HA -0.02 -0.07 0.50 -0.51 4.44 4.34 1s9iA1 PRO 282 HB2 -0.12 0.09 0.09 -0.04 2.28 2.30 1s9iA1 PRO 282 HB3 -0.07 0.01 0.04 -0.04 2.02 1.95 1s9iA1 PRO 282 HG2 -0.06 0.08 0.05 -0.04 2.03 2.05 1s9iA1 PRO 282 HG3 -0.04 -0.05 0.07 -0.04 2.03 1.97 1s9iA1 PRO 282 HD2 0.02 0.47 -0.02 -0.04 3.68 4.11 1s9iA1 PRO 282 HD3 0.00 -0.19 0.09 -0.04 3.65 3.51 1s9iA1 VAL 283 H -0.00 0.14 0.20 -0.55 8.24 8.02 1s9iA1 VAL 283 HA 0.02 0.15 0.85 -0.75 4.13 4.40 1s9iA1 VAL 283 HB 0.03 0.06 0.03 -0.04 2.12 2.19 1s9iA1 VAL 283 HG13 0.03 0.00 -0.12 -0.04 0.97 0.84 1s9iA1 VAL 283 HG23 0.08 -0.01 -0.56 -0.04 0.95 0.42 1s9iA1 VAL 284 H 0.00 0.20 0.07 -0.55 8.24 7.96 1s9iA1 VAL 284 HA 0.01 0.11 0.19 -0.75 4.13 3.69 1s9iA1 VAL 284 HB -0.00 -0.37 0.26 -0.04 2.12 1.96 1s9iA1 VAL 284 HG13 -0.00 0.08 0.17 -0.04 0.97 1.18 1s9iA1 VAL 284 HG23 -0.01 0.00 -0.29 -0.04 0.95 0.61 1s9iA1 ASP 285 H -0.00 0.16 0.07 -0.55 8.40 8.08 1s9iA1 ASP 285 HA 0.00 0.35 0.75 -0.75 4.63 4.98 1s9iA1 ASP 285 HB2 -0.00 -0.04 0.07 -0.04 2.71 2.70 1s9iA1 ASP 285 HB3 -0.01 0.10 0.04 -0.04 2.70 2.78 1s9iA1 ARG 313 HA -0.00 -0.10 0.12 -0.75 4.34 3.61 1s9iA1 ARG 313 HB2 -0.01 -0.02 0.06 -0.04 1.90 1.90 1s9iA1 ARG 313 HB3 -0.00 0.04 0.17 -0.04 1.80 1.97 1s9iA1 ARG 313 HG2 -0.00 -0.04 0.03 -0.04 1.67 1.62 1s9iA1 ARG 313 HG3 -0.00 -0.02 0.03 -0.04 1.67 1.64 1s9iA1 ARG 313 HD2 -0.00 0.00 0.02 -0.04 3.22 3.19 1s9iA1 ARG 313 HD3 -0.00 0.01 0.02 -0.04 3.22 3.21 1s9iA1 PRO 314 HA -0.00 0.14 0.63 -0.51 4.44 4.70 1s9iA1 PRO 314 HB2 -0.00 -0.01 -0.09 -0.04 2.28 2.14 1s9iA1 PRO 314 HB3 0.00 -0.01 0.05 -0.04 2.02 2.02 1s9iA1 PRO 314 HG2 -0.00 -0.00 0.01 -0.04 2.03 2.00 1s9iA1 PRO 314 HG3 0.00 0.00 0.02 -0.04 2.03 2.02 1s9iA1 PRO 314 HD2 -0.01 0.11 0.13 -0.04 3.68 3.87 1s9iA1 PRO 314 HD3 -0.00 0.07 0.17 -0.04 3.65 3.84 1s9iA1 ALA 315 H -0.00 0.12 0.12 -0.55 8.40 8.09 1s9iA1 ALA 315 HA -0.00 0.20 0.97 -0.75 4.34 4.75 1s9iA1 ALA 315 HB3 -0.00 0.02 0.05 -0.04 1.41 1.44 1s9iA1 MET 316 H -0.01 0.19 0.09 -0.55 8.47 8.20 1s9iA1 MET 316 HA -0.00 -0.08 0.22 -0.75 4.52 3.91 1s9iA1 MET 316 HB2 -0.01 0.03 0.05 -0.04 2.15 2.19 1s9iA1 MET 316 HB3 -0.00 0.02 -0.13 -0.04 2.03 1.87 1s9iA1 MET 316 HG2 -0.04 -0.06 -0.01 -0.04 2.63 2.48 1s9iA1 MET 316 HG3 -0.08 0.08 0.03 -0.04 2.56 2.55 1s9iA1 MET 316 HE3 -0.17 0.01 -0.02 -0.04 2.10 1.88 1s9iA1 ALA 317 H 0.02 0.01 0.12 -0.55 8.40 8.01 1s9iA1 ALA 317 HA 0.02 0.23 0.64 -0.75 4.34 4.48 1s9iA1 ALA 317 HB3 0.05 -0.03 0.13 -0.04 1.41 1.52 1s9iA1 ILE 318 H 0.05 0.12 0.17 -0.55 8.25 8.04 1s9iA1 ILE 318 HA 0.04 0.24 0.24 -0.75 4.18 3.94 1s9iA1 ILE 318 HB 0.08 -0.11 0.18 -0.04 1.89 2.00 1s9iA1 ILE 318 HG12 0.03 0.00 0.07 -0.04 1.49 1.55 1s9iA1 ILE 318 HG13 0.02 0.14 0.12 -0.04 1.21 1.45 1s9iA1 ILE 318 HG23 0.05 0.03 -0.00 -0.04 0.93 0.97 1s9iA1 ILE 318 HD13 0.03 -0.02 0.12 -0.04 0.88 0.97 1s9iA1 PHE 319 H 0.20 0.08 0.01 -0.55 8.34 8.08 1s9iA1 PHE 319 HA 0.02 0.10 0.47 -0.75 4.62 4.46 1s9iA1 PHE 319 HB2 0.01 0.02 0.12 -0.04 3.15 3.26 1s9iA1 PHE 319 HB3 0.02 -0.05 0.10 -0.04 3.06 3.08 1s9iA1 PHE 319 HD2 0.01 -0.00 -0.04 -0.04 7.28 7.21 1s9iA1 PHE 319 HE2 0.01 0.04 -0.04 -0.04 7.38 7.35 1s9iA1 PHE 319 HZ 0.00 0.04 -0.03 -0.04 7.32 7.29 1s9iA1 GLU 320 H 0.15 0.02 -0.17 -0.55 8.60 8.05 1s9iA1 GLU 320 HA -0.02 0.04 0.31 -0.75 4.29 3.86 1s9iA1 GLU 320 HB2 0.07 -0.13 0.06 -0.04 2.09 2.05 1s9iA1 GLU 320 HB3 0.03 0.17 -0.04 -0.04 1.99 2.11 1s9iA1 GLU 320 HG2 0.04 0.09 -0.01 -0.04 2.34 2.42 1s9iA1 GLU 320 HG3 0.06 -0.01 0.03 -0.04 2.34 2.37 1s9iA1 LEU 321 H 0.01 0.43 -0.60 -0.55 8.37 7.66 1s9iA1 LEU 321 HA 0.02 0.06 0.34 -0.75 4.35 4.02 1s9iA1 LEU 321 HB2 0.02 0.22 -0.03 -0.04 1.64 1.81 1s9iA1 LEU 321 HB3 0.02 -0.02 0.11 -0.04 1.64 1.72 1s9iA1 LEU 321 HG 0.02 0.04 -0.07 -0.04 1.64 1.59 1s9iA1 LEU 321 HD13 0.15 -0.03 -0.10 -0.04 0.93 0.91 1s9iA1 LEU 321 HD23 0.09 0.00 -0.04 -0.04 0.89 0.90 1s9iA1 LEU 322 H -0.03 0.41 0.13 -0.55 8.37 8.34 1s9iA1 LEU 322 HA -0.00 0.04 0.41 -0.75 4.35 4.04 1s9iA1 LEU 322 HB2 -0.07 0.06 0.23 -0.04 1.64 1.82 1s9iA1 LEU 322 HB3 -0.07 -0.01 -0.01 -0.04 1.64 1.52 1s9iA1 LEU 322 HG 0.00 -0.01 0.03 -0.04 1.64 1.63 1s9iA1 LEU 322 HD13 0.03 0.03 0.02 -0.04 0.93 0.96 1s9iA1 LEU 322 HD23 0.05 -0.00 -0.00 -0.04 0.89 0.89 1s9iA1 ASP 323 H -0.36 0.68 -0.08 -0.55 8.40 8.09 1s9iA1 ASP 323 HA -0.26 -0.02 0.34 -0.75 4.63 3.94 1s9iA1 ASP 323 HB2 -1.20 -0.06 -0.02 -0.04 2.71 1.39 1s9iA1 ASP 323 HB3 -0.38 0.08 -0.10 -0.04 2.70 2.26 1s9iA1 TYR 324 H 0.03 0.30 -0.63 -0.55 8.29 7.44 1s9iA1 TYR 324 HA -0.06 -0.03 0.63 -0.75 4.56 4.35 1s9iA1 TYR 324 HB2 -0.05 0.10 0.18 -0.04 3.06 3.26 1s9iA1 TYR 324 HB3 -0.03 0.13 0.19 -0.04 2.98 3.24 1s9iA1 TYR 324 HD2 -0.02 -0.04 -0.13 -0.04 7.15 6.92 1s9iA1 TYR 324 HE2 -0.02 -0.00 0.01 -0.04 6.85 6.80 1s9iA1 ILE 325 H 0.13 0.44 0.09 -0.55 8.25 8.36 1s9iA1 ILE 325 HA 0.19 0.08 0.29 -0.75 4.18 3.98 1s9iA1 ILE 325 HB 0.03 -0.01 0.17 -0.04 1.89 2.05 1s9iA1 ILE 325 HG12 0.20 0.02 0.01 -0.04 1.49 1.68 1s9iA1 ILE 325 HG13 0.15 0.12 0.06 -0.04 1.21 1.49 1s9iA1 ILE 325 HG23 0.07 0.00 -0.14 -0.04 0.93 0.82 1s9iA1 ILE 325 HD13 0.15 -0.03 -0.07 -0.04 0.88 0.88 1s9iA1 VAL 326 H -0.07 0.48 -0.21 -0.55 8.24 7.89 1s9iA1 VAL 326 HA -0.14 -0.03 0.54 -0.75 4.13 3.75 1s9iA1 VAL 326 HB -0.10 -0.06 0.13 -0.04 2.12 2.04 1s9iA1 VAL 326 HG13 -0.09 -0.02 -0.10 -0.04 0.97 0.71 1s9iA1 VAL 326 HG23 -0.10 0.06 -0.01 -0.04 0.95 0.86 1s9iA1 ASN 327 H -0.12 0.32 -0.01 -0.55 8.53 8.17 1s9iA1 ASN 327 HA -0.09 -0.03 0.14 -0.75 4.76 4.02 1s9iA1 ASN 327 HB2 -0.13 0.14 0.14 -0.04 2.88 3.00 1s9iA1 ASN 327 HB3 -0.09 -0.10 0.06 -0.04 2.79 2.63 1s9iA1 ASN 327 HD21 -0.05 -0.06 -0.02 -0.04 7.03 6.85 1s9iA1 ASN 327 HD22 -0.07 0.04 -0.07 -0.04 7.74 7.61 1s9iA1 GLU 328 H -0.26 0.53 -0.03 -0.55 8.60 8.29 1s9iA1 GLU 328 HA -0.23 -0.00 0.68 -0.75 4.29 3.98 1s9iA1 GLU 328 HB2 -1.20 0.18 0.08 -0.04 2.09 1.11 1s9iA1 GLU 328 HB3 -0.72 0.02 0.08 -0.04 1.99 1.33 1s9iA1 GLU 328 HG2 -0.56 -0.03 0.08 -0.04 2.34 1.79 1s9iA1 GLU 328 HG3 -1.02 -0.05 0.04 -0.04 2.34 1.28 1s9iA1 PRO 329 HA -0.01 0.04 0.46 -0.51 4.44 4.43 1s9iA1 PRO 329 HB2 -0.01 0.13 -0.02 -0.04 2.28 2.34 1s9iA1 PRO 329 HB3 -0.02 -0.08 0.14 -0.04 2.02 2.02 1s9iA1 PRO 329 HG2 -0.03 0.04 0.07 -0.04 2.03 2.07 1s9iA1 PRO 329 HG3 -0.04 -0.06 0.09 -0.04 2.03 1.98 1s9iA1 PRO 329 HD2 -0.18 0.03 0.25 -0.04 3.68 3.74 1s9iA1 PRO 329 HD3 -0.09 0.09 0.21 -0.04 3.65 3.81 1s9iA1 PRO 330 HA 0.14 0.12 0.47 -0.51 4.44 4.66 1s9iA1 PRO 330 HB2 -0.10 0.11 0.08 -0.04 2.28 2.33 1s9iA1 PRO 330 HB3 0.27 -0.02 0.18 -0.04 2.02 2.40 1s9iA1 PRO 330 HG2 0.00 -0.04 0.10 -0.04 2.03 2.05 1s9iA1 PRO 330 HG3 0.09 -0.00 0.23 -0.04 2.03 2.31 1s9iA1 PRO 330 HD2 0.02 -0.04 0.26 -0.04 3.68 3.89 1s9iA1 PRO 330 HD3 0.09 0.11 0.25 -0.04 3.65 4.06 1s9iA1 PRO 331 HA -0.05 0.08 0.43 -0.51 4.44 4.39 1s9iA1 PRO 331 HB2 -0.16 0.00 -0.08 -0.04 2.28 2.00 1s9iA1 PRO 331 HB3 -0.12 0.14 -0.01 -0.04 2.02 1.99 1s9iA1 PRO 331 HG2 -0.30 -0.04 -0.03 -0.04 2.03 1.61 1s9iA1 PRO 331 HG3 -0.23 -0.01 -0.02 -0.04 2.03 1.73 1s9iA1 PRO 331 HD2 -0.22 0.06 0.21 -0.04 3.68 3.68 1s9iA1 PRO 331 HD3 -0.00 0.19 0.15 -0.04 3.65 3.95 1s9iA1 LYS 332 H -0.08 0.23 0.16 -0.55 8.42 8.18 1s9iA1 LYS 332 HA -0.15 0.12 0.78 -0.75 4.32 4.32 1s9iA1 LYS 332 HB2 -0.05 -0.03 -0.03 -0.04 1.87 1.72 1s9iA1 LYS 332 HB3 -0.07 0.07 -0.03 -0.04 1.79 1.72 1s9iA1 LYS 332 HG2 -0.09 -0.07 -0.02 -0.04 1.46 1.24 1s9iA1 LYS 332 HG3 -0.08 0.22 -0.45 -0.04 1.46 1.12 1s9iA1 LYS 332 HD2 -0.03 0.05 -0.07 -0.04 1.69 1.59 1s9iA1 LYS 332 HD3 -0.04 0.01 -0.05 -0.04 1.68 1.56 1s9iA1 LYS 332 HE2 -0.05 0.01 -0.04 -0.04 2.99 2.87 1s9iA1 LYS 332 HE3 -0.03 -0.03 -0.03 -0.04 2.99 2.86 1s9iA1 LEU 333 H -0.17 0.09 0.08 -0.55 8.37 7.82 1s9iA1 LEU 333 HA -0.11 0.20 0.71 -0.75 4.35 4.39 1s9iA1 LEU 333 HB2 -0.29 -0.05 0.10 -0.04 1.64 1.36 1s9iA1 LEU 333 HB3 -0.10 0.02 -0.08 -0.04 1.64 1.44 1s9iA1 LEU 333 HG -0.68 0.03 -0.03 -0.04 1.64 0.92 1s9iA1 LEU 333 HD13 -0.44 0.03 -0.06 -0.04 0.93 0.42 1s9iA1 LEU 333 HD23 -1.14 -0.04 -0.17 -0.04 0.89 -0.50 1s9iA1 PRO 334 HA 0.02 -0.05 0.42 -0.51 4.44 4.32 1s9iA1 PRO 334 HB2 -0.02 0.11 -0.05 -0.04 2.28 2.27 1s9iA1 PRO 334 HB3 0.10 0.10 0.12 -0.04 2.02 2.30 1s9iA1 PRO 334 HG2 0.22 -0.07 0.04 -0.04 2.03 2.18 1s9iA1 PRO 334 HG3 0.33 0.13 0.06 -0.04 2.03 2.51 1s9iA1 PRO 334 HD2 0.15 0.03 0.23 -0.04 3.68 4.05 1s9iA1 PRO 334 HD3 0.11 0.28 0.20 -0.04 3.65 4.20 1s9iA1 ASN 335 H -0.01 -0.06 -0.11 -0.55 8.53 7.80 1s9iA1 ASN 335 HA -0.01 0.15 0.45 -0.75 4.76 4.59 1s9iA1 ASN 335 HB2 -0.01 -0.18 0.04 -0.04 2.88 2.69 1s9iA1 ASN 335 HB3 -0.02 0.06 -0.10 -0.04 2.79 2.68 1s9iA1 ASN 335 HD21 -0.01 0.04 0.01 -0.04 7.03 7.02 1s9iA1 ASN 335 HD22 -0.01 -0.09 0.03 -0.04 7.74 7.63 1s9iA1 GLY 336 H -0.03 0.13 0.08 -0.55 8.43 8.07 1s9iA1 GLY 336 HA2 -0.05 -0.01 0.25 -0.51 4.01 3.69 1s9iA1 GLY 336 HA3 -0.06 0.03 0.15 -0.51 4.01 3.62 1s9iA1 VAL 337 H -0.17 0.04 -0.67 -0.55 8.24 6.89 1s9iA1 VAL 337 HA -0.33 0.19 0.92 -0.75 4.13 4.16 1s9iA1 VAL 337 HB -0.61 0.12 -0.02 -0.04 2.12 1.58 1s9iA1 VAL 337 HG13 -0.51 0.09 -0.18 -0.04 0.97 0.33 1s9iA1 VAL 337 HG23 -1.68 -0.02 -0.13 -0.04 0.95 -0.91 1s9iA1 PHE 338 H -0.10 0.20 0.02 -0.55 8.34 7.91 1s9iA1 PHE 338 HA 0.03 0.16 0.87 -0.75 4.62 4.93 1s9iA1 PHE 338 HB2 -0.00 0.03 -0.05 -0.04 3.15 3.09 1s9iA1 PHE 338 HB3 0.32 -0.10 0.06 -0.04 3.06 3.30 1s9iA1 PHE 338 HD2 0.03 -0.02 0.00 -0.04 7.28 7.25 1s9iA1 PHE 338 HE2 0.04 0.06 -0.01 -0.04 7.38 7.43 1s9iA1 PHE 338 HZ 0.29 0.27 -0.10 -0.04 7.32 7.74 1s9iA1 THR 339 H 0.23 0.10 0.11 -0.55 8.28 8.17 1s9iA1 THR 339 HA 0.08 0.18 0.30 -0.75 4.39 4.20 1s9iA1 THR 339 HB 0.15 -0.32 0.02 -0.04 4.32 4.12 1s9iA1 THR 339 HG23 0.06 0.05 0.06 -0.04 1.22 1.35 1s9iA1 PRO 340 HA 0.04 0.14 0.45 -0.51 4.44 4.56 1s9iA1 PRO 340 HB2 0.05 0.00 0.01 -0.04 2.28 2.31 1s9iA1 PRO 340 HB3 0.03 0.08 0.10 -0.04 2.02 2.19 1s9iA1 PRO 340 HG2 0.03 0.06 0.08 -0.04 2.03 2.16 1s9iA1 PRO 340 HG3 0.02 0.08 0.10 -0.04 2.03 2.20 1s9iA1 PRO 340 HD2 0.05 0.07 0.20 -0.04 3.68 3.96 1s9iA1 PRO 340 HD3 0.04 0.21 0.17 -0.04 3.65 4.03 1s9iA1 ASP 341 H 0.12 0.08 -0.38 -0.55 8.40 7.68 1s9iA1 ASP 341 HA 0.22 0.12 0.49 -0.75 4.63 4.70 1s9iA1 ASP 341 HB2 0.18 0.01 0.04 -0.04 2.71 2.89 1s9iA1 ASP 341 HB3 0.31 -0.03 -0.10 -0.04 2.70 2.83 1s9iA1 PHE 342 H 0.21 0.09 -0.11 -0.55 8.34 7.98 1s9iA1 PHE 342 HA -0.91 0.02 0.41 -0.75 4.62 3.40 1s9iA1 PHE 342 HB2 -0.15 -0.07 0.10 -0.04 3.15 2.99 1s9iA1 PHE 342 HB3 -0.12 0.13 -0.02 -0.04 3.06 3.01 1s9iA1 PHE 342 HD2 -0.86 -0.07 0.03 -0.04 7.28 6.34 1s9iA1 PHE 342 HE2 -0.39 0.05 -0.06 -0.04 7.38 6.93 1s9iA1 PHE 342 HZ -0.18 0.05 -0.11 -0.04 7.32 7.04 1s9iA1 GLN 343 H 0.03 0.45 -0.38 -0.55 8.47 8.02 1s9iA1 GLN 343 HA -0.25 0.04 0.32 -0.75 4.36 3.72 1s9iA1 GLN 343 HB2 0.00 0.04 0.11 -0.04 2.15 2.26 1s9iA1 GLN 343 HB3 -0.05 0.02 -0.04 -0.04 2.02 1.91 1s9iA1 GLN 343 HG2 -0.06 0.02 -0.10 -0.04 2.40 2.21 1s9iA1 GLN 343 HG3 0.03 0.07 -0.21 -0.04 2.39 2.24 1s9iA1 GLN 343 HE21 -0.01 -0.12 -0.08 -0.04 6.97 6.73 1s9iA1 GLN 343 HE22 -0.03 0.09 -0.09 -0.04 7.69 7.61 1s9iA1 GLU 344 H 0.04 0.44 -0.12 -0.55 8.60 8.42 1s9iA1 GLU 344 HA -0.03 0.06 0.38 -0.75 4.29 3.95 1s9iA1 GLU 344 HB2 0.09 0.08 0.15 -0.04 2.09 2.37 1s9iA1 GLU 344 HB3 0.25 -0.02 0.12 -0.04 1.99 2.29 1s9iA1 GLU 344 HG2 0.10 -0.02 0.02 -0.04 2.34 2.40 1s9iA1 GLU 344 HG3 0.18 -0.03 -0.04 -0.04 2.34 2.41 1s9iA1 PHE 345 H 0.01 0.58 -0.13 -0.55 8.34 8.25 1s9iA1 PHE 345 HA -0.59 -0.01 0.45 -0.75 4.62 3.72 1s9iA1 PHE 345 HB2 -0.39 -0.09 0.09 -0.04 3.15 2.71 1s9iA1 PHE 345 HB3 -0.40 0.14 0.17 -0.04 3.06 2.93 1s9iA1 PHE 345 HD2 -0.25 -0.02 -0.06 -0.04 7.28 6.90 1s9iA1 PHE 345 HE2 0.09 0.08 -0.05 -0.04 7.38 7.46 1s9iA1 PHE 345 HZ 0.08 0.04 -0.10 -0.04 7.32 7.30 1s9iA1 VAL 346 H -0.21 0.58 -0.04 -0.55 8.24 8.03 1s9iA1 VAL 346 HA -0.34 0.00 0.33 -0.75 4.13 3.37 1s9iA1 VAL 346 HB -0.33 0.01 0.05 -0.04 2.12 1.80 1s9iA1 VAL 346 HG13 -0.55 0.05 0.01 -0.04 0.97 0.44 1s9iA1 VAL 346 HG23 -0.39 0.06 -0.08 -0.04 0.95 0.49 1s9iA1 ASN 347 H -0.21 0.35 -0.37 -0.55 8.53 7.75 1s9iA1 ASN 347 HA -0.18 0.16 0.50 -0.75 4.76 4.48 1s9iA1 ASN 347 HB2 -0.11 0.03 0.15 -0.04 2.88 2.92 1s9iA1 ASN 347 HB3 -0.08 -0.04 -0.03 -0.04 2.79 2.59 1s9iA1 ASN 347 HD21 -0.07 0.00 -0.02 -0.04 7.03 6.90 1s9iA1 ASN 347 HD22 -0.06 -0.05 -0.03 -0.04 7.74 7.56 1s9iA1 LYS 348 H -0.19 0.56 -0.07 -0.55 8.42 8.17 1s9iA1 LYS 348 HA -0.08 0.05 0.54 -0.75 4.32 4.07 1s9iA1 LYS 348 HB2 -0.20 0.22 0.24 -0.04 1.87 2.10 1s9iA1 LYS 348 HB3 -0.18 -0.10 0.02 -0.04 1.79 1.49 1s9iA1 LYS 348 HG2 -0.03 -0.05 0.08 -0.04 1.46 1.42 1s9iA1 LYS 348 HG3 -0.03 0.02 0.06 -0.04 1.46 1.46 1s9iA1 LYS 348 HD2 0.05 0.06 -0.02 -0.04 1.69 1.74 1s9iA1 LYS 348 HD3 0.05 -0.06 -0.02 -0.04 1.68 1.60 1s9iA1 LYS 348 HE2 0.11 -0.05 -0.01 -0.04 2.99 2.99 1s9iA1 LYS 348 HE3 0.04 -0.01 0.00 -0.04 2.99 2.98 1s9iA1 CYS 349 H -0.31 0.28 -0.42 -0.55 8.50 7.50 1s9iA1 CYS 349 HA -0.18 0.01 0.52 -0.75 4.58 4.17 1s9iA1 CYS 349 HB2 -0.34 0.15 0.16 -0.04 2.97 2.90 1s9iA1 CYS 349 HB3 -0.26 -0.03 0.05 -0.04 2.97 2.69 1s9iA1 LEU 350 H -0.21 0.27 -0.40 -0.55 8.37 7.48 1s9iA1 LEU 350 HA -0.36 0.15 0.81 -0.75 4.35 4.20 1s9iA1 LEU 350 HB2 -0.32 0.07 0.15 -0.04 1.64 1.50 1s9iA1 LEU 350 HB3 -0.57 -0.01 0.20 -0.04 1.64 1.22 1s9iA1 LEU 350 HG -0.53 -0.11 -0.18 -0.04 1.64 0.77 1s9iA1 LEU 350 HD13 -0.40 0.01 -0.18 -0.04 0.93 0.31 1s9iA1 LEU 350 HD23 -1.56 -0.03 0.01 -0.04 0.89 -0.74 1s9iA1 ILE 351 H 0.07 0.16 -0.40 -0.55 8.25 7.54 1s9iA1 ILE 351 HA 0.09 0.10 0.78 -0.75 4.18 4.39 1s9iA1 ILE 351 HB 0.04 -0.00 0.03 -0.04 1.89 1.92 1s9iA1 ILE 351 HG12 0.00 -0.09 -0.02 -0.04 1.49 1.35 1s9iA1 ILE 351 HG13 -0.01 0.23 -0.06 -0.04 1.21 1.33 1s9iA1 ILE 351 HG23 0.02 -0.02 -0.18 -0.04 0.93 0.72 1s9iA1 ILE 351 HD13 -0.02 0.04 0.04 -0.04 0.88 0.89 1s9iA1 LYS 352 H 0.13 0.17 0.15 -0.55 8.42 8.31 1s9iA1 LYS 352 HA -0.04 0.09 0.31 -0.75 4.32 3.92 1s9iA1 LYS 352 HB2 0.01 -0.10 0.14 -0.04 1.87 1.87 1s9iA1 LYS 352 HB3 -0.08 -0.01 0.04 -0.04 1.79 1.70 1s9iA1 LYS 352 HG2 0.22 0.01 0.08 -0.04 1.46 1.73 1s9iA1 LYS 352 HG3 0.11 -0.03 0.14 -0.04 1.46 1.64 1s9iA1 LYS 352 HD2 -0.09 -0.11 0.11 -0.04 1.69 1.56 1s9iA1 LYS 352 HD3 0.03 0.29 0.09 -0.04 1.68 2.06 1s9iA1 LYS 352 HE2 -0.03 0.24 -0.34 -0.04 2.99 2.82 1s9iA1 LYS 352 HE3 -0.01 -0.22 -0.01 -0.04 2.99 2.71 1s9iA1 ASN 353 H 0.00 0.06 -0.14 -0.55 8.53 7.91 1s9iA1 ASN 353 HA -0.05 0.14 0.63 -0.75 4.76 4.73 1s9iA1 ASN 353 HB2 -0.02 0.08 0.09 -0.04 2.88 2.98 1s9iA1 ASN 353 HB3 -0.01 -0.00 0.10 -0.04 2.79 2.84 1s9iA1 ASN 353 HD21 -0.01 0.02 -0.06 -0.04 7.03 6.94 1s9iA1 ASN 353 HD22 -0.01 0.06 -0.02 -0.04 7.74 7.73 1s9iA1 PRO 354 HA -0.02 0.20 0.34 -0.51 4.44 4.45 1s9iA1 PRO 354 HB2 -0.05 -0.03 -0.04 -0.04 2.28 2.12 1s9iA1 PRO 354 HB3 -0.10 0.02 0.06 -0.04 2.02 1.96 1s9iA1 PRO 354 HG2 -0.05 -0.03 0.09 -0.04 2.03 2.00 1s9iA1 PRO 354 HG3 -0.08 0.06 0.07 -0.04 2.03 2.04 1s9iA1 PRO 354 HD2 -0.06 0.03 0.28 -0.04 3.68 3.89 1s9iA1 PRO 354 HD3 -0.11 0.37 0.35 -0.04 3.65 4.21 1s9iA1 ALA 355 H -0.03 0.10 -0.20 -0.55 8.40 7.72 1s9iA1 ALA 355 HA -0.01 0.10 0.50 -0.75 4.34 4.18 1s9iA1 ALA 355 HB3 -0.01 -0.00 0.03 -0.04 1.41 1.39 1s9iA1 GLU 356 H -0.01 0.12 -0.43 -0.55 8.60 7.73 1s9iA1 GLU 356 HA -0.00 0.10 0.66 -0.75 4.29 4.29 1s9iA1 GLU 356 HB2 -0.00 -0.10 0.04 -0.04 2.09 1.98 1s9iA1 GLU 356 HB3 0.00 0.03 -0.07 -0.04 1.99 1.91 1s9iA1 GLU 356 HG2 -0.00 0.03 0.04 -0.04 2.34 2.36 1s9iA1 GLU 356 HG3 -0.01 -0.05 -0.05 -0.04 2.34 2.19 1s9iA1 ARG 357 H 0.00 0.16 -0.17 -0.55 8.46 7.90 1s9iA1 ARG 357 HA 0.00 0.04 0.52 -0.75 4.34 4.15 1s9iA1 ARG 357 HB2 0.04 0.08 0.10 -0.04 1.90 2.08 1s9iA1 ARG 357 HB3 0.01 -0.00 0.04 -0.04 1.80 1.81 1s9iA1 ARG 357 HG2 0.02 -0.02 0.06 -0.04 1.67 1.68 1s9iA1 ARG 357 HG3 0.01 0.18 0.19 -0.04 1.67 2.01 1s9iA1 ARG 357 HD2 0.19 0.40 0.07 -0.04 3.22 3.84 1s9iA1 ARG 357 HD3 0.23 0.20 -0.02 -0.04 3.22 3.59 1s9iA1 ALA 358 H -0.05 0.52 0.26 -0.55 8.40 8.58 1s9iA1 ALA 358 HA -0.02 -0.03 0.51 -0.75 4.34 4.05 1s9iA1 ALA 358 HB3 -0.09 -0.02 -0.01 -0.04 1.41 1.26 1s9iA1 ASP 359 H -0.00 0.01 0.19 -0.55 8.40 8.05 1s9iA1 ASP 359 HA 0.00 0.24 0.79 -0.75 4.63 4.90 1s9iA1 ASP 359 HB2 0.01 -0.02 0.16 -0.04 2.71 2.82 1s9iA1 ASP 359 HB3 0.01 0.20 0.08 -0.04 2.70 2.94 1s9iA1 LEU 360 H 0.02 0.20 0.11 -0.55 8.37 8.15 1s9iA1 LEU 360 HA 0.03 0.11 0.25 -0.75 4.35 3.97 1s9iA1 LEU 360 HB2 0.02 -0.02 0.15 -0.04 1.64 1.75 1s9iA1 LEU 360 HB3 0.03 0.07 -0.04 -0.04 1.64 1.65 1s9iA1 LEU 360 HG 0.03 0.07 0.04 -0.04 1.64 1.74 1s9iA1 LEU 360 HD13 0.03 -0.00 -0.04 -0.04 0.93 0.88 1s9iA1 LEU 360 HD23 0.03 0.01 -0.06 -0.04 0.89 0.83 1s9iA1 LYS 361 H 0.02 0.05 -0.25 -0.55 8.42 7.70 1s9iA1 LYS 361 HA 0.03 0.14 0.43 -0.75 4.32 4.17 1s9iA1 LYS 361 HB2 0.02 0.02 0.06 -0.04 1.87 1.93 1s9iA1 LYS 361 HB3 0.02 -0.02 0.02 -0.04 1.79 1.77 1s9iA1 LYS 361 HG2 0.03 0.02 -0.14 -0.04 1.46 1.32 1s9iA1 LYS 361 HG3 0.02 0.02 0.02 -0.04 1.46 1.48 1s9iA1 LYS 361 HD2 0.02 0.03 -0.02 -0.04 1.69 1.68 1s9iA1 LYS 361 HD3 0.02 -0.01 -0.01 -0.04 1.68 1.63 1s9iA1 LYS 361 HE2 0.01 0.00 -0.03 -0.04 2.99 2.93 1s9iA1 LYS 361 HE3 0.02 -0.00 -0.06 -0.04 2.99 2.90 1s9iA1 MET 362 H 0.03 0.07 -0.11 -0.55 8.47 7.91 1s9iA1 MET 362 HA 0.07 0.07 0.42 -0.75 4.52 4.32 1s9iA1 MET 362 HB2 0.02 -0.01 0.18 -0.04 2.15 2.31 1s9iA1 MET 362 HB3 0.06 0.05 -0.04 -0.04 2.03 2.06 1s9iA1 MET 362 HG2 0.04 0.05 0.04 -0.04 2.63 2.72 1s9iA1 MET 362 HG3 0.04 -0.02 0.04 -0.04 2.56 2.58 1s9iA1 MET 362 HE3 0.01 0.02 0.01 -0.04 2.10 2.10 1s9iA1 LEU 363 H 0.05 0.39 -0.28 -0.55 8.37 7.99 1s9iA1 LEU 363 HA 0.23 0.01 0.31 -0.75 4.35 4.14 1s9iA1 LEU 363 HB2 0.07 0.06 -0.01 -0.04 1.64 1.73 1s9iA1 LEU 363 HB3 0.23 0.00 -0.07 -0.04 1.64 1.76 1s9iA1 LEU 363 HG -0.08 0.07 -0.19 -0.04 1.64 1.41 1s9iA1 LEU 363 HD13 -0.15 0.00 -0.16 -0.04 0.93 0.58 1s9iA1 LEU 363 HD23 -0.61 -0.01 -0.12 -0.04 0.89 0.11 1s9iA1 THR 364 H 0.10 0.46 -0.12 -0.55 8.28 8.16 1s9iA1 THR 364 HA 0.08 0.05 0.44 -0.75 4.39 4.21 1s9iA1 THR 364 HB 0.04 0.02 0.08 -0.04 4.32 4.42 1s9iA1 THR 364 HG23 0.01 -0.01 -0.02 -0.04 1.22 1.16 1s9iA1 ASN 365 H 0.09 0.40 -0.31 -0.55 8.53 8.16 1s9iA1 ASN 365 HA 0.04 0.13 0.66 -0.75 4.76 4.83 1s9iA1 ASN 365 HB2 0.05 0.17 0.10 -0.04 2.88 3.16 1s9iA1 ASN 365 HB3 0.03 -0.08 0.10 -0.04 2.79 2.80 1s9iA1 ASN 365 HD21 0.01 -0.02 -0.02 -0.04 7.03 6.96 1s9iA1 ASN 365 HD22 0.01 -0.03 0.04 -0.04 7.74 7.72 1s9iA1 HIS 366 H 0.25 0.29 -0.55 -0.55 8.41 7.85 1s9iA1 HIS 366 HA 0.11 0.05 0.48 -0.75 4.63 4.51 1s9iA1 HIS 366 HB2 0.28 0.19 0.16 -0.04 3.26 3.85 1s9iA1 HIS 366 HB3 0.33 -0.02 0.11 -0.04 3.20 3.58 1s9iA1 HIS 366 HD2 0.13 0.09 -0.02 -0.04 6.97 7.13 1s9iA1 HIS 366 HE1 0.17 0.10 0.08 -0.04 7.75 8.06 1s9iA1 THR 367 H -0.48 0.19 0.20 -0.55 8.28 7.64 1s9iA1 THR 367 HA -0.04 0.12 0.43 -0.75 4.39 4.15 1s9iA1 THR 367 HB -0.08 0.09 0.13 -0.04 4.32 4.42 1s9iA1 THR 367 HG23 -0.28 0.01 0.11 -0.04 1.22 1.01 1s9iA1 PHE 368 H 0.64 0.11 -0.29 -0.55 8.34 8.25 1s9iA1 PHE 368 HA -0.00 0.04 0.43 -0.75 4.62 4.34 1s9iA1 PHE 368 HB2 0.18 -0.10 -0.27 -0.04 3.15 2.93 1s9iA1 PHE 368 HB3 0.12 0.04 -0.04 -0.04 3.06 3.14 1s9iA1 PHE 368 HD2 -0.93 -0.03 -0.09 -0.04 7.28 6.19 1s9iA1 PHE 368 HE2 -0.68 0.06 -0.05 -0.04 7.38 6.66 1s9iA1 PHE 368 HZ -0.73 0.02 -0.19 -0.04 7.32 6.39 1s9iA1 ILE 369 H 0.04 0.24 -0.30 -0.55 8.25 7.69 1s9iA1 ILE 369 HA -0.53 0.09 0.50 -0.75 4.18 3.48 1s9iA1 ILE 369 HB 0.01 0.19 0.08 -0.04 1.89 2.13 1s9iA1 ILE 369 HG12 -0.31 -0.18 -0.06 -0.04 1.49 0.90 1s9iA1 ILE 369 HG13 0.08 0.15 -0.05 -0.04 1.21 1.35 1s9iA1 ILE 369 HG23 -0.09 -0.02 -0.07 -0.04 0.93 0.71 1s9iA1 ILE 369 HD13 -0.39 -0.01 -0.17 -0.04 0.88 0.27 1s9iA1 LYS 370 H -0.05 0.50 -0.07 -0.55 8.42 8.25 1s9iA1 LYS 370 HA -0.07 0.09 0.48 -0.75 4.32 4.07 1s9iA1 LYS 370 HB2 -0.04 -0.06 0.14 -0.04 1.87 1.87 1s9iA1 LYS 370 HB3 -0.04 -0.04 -0.02 -0.04 1.79 1.65 1s9iA1 LYS 370 HG2 -0.02 -0.03 -0.01 -0.04 1.46 1.35 1s9iA1 LYS 370 HG3 -0.01 0.14 -0.12 -0.04 1.46 1.42 1s9iA1 LYS 370 HD2 -0.02 0.08 -0.36 -0.04 1.69 1.35 1s9iA1 LYS 370 HD3 -0.03 -0.10 -0.04 -0.04 1.68 1.47 1s9iA1 LYS 370 HE2 -0.01 -0.07 -0.01 -0.04 2.99 2.85 1s9iA1 LYS 370 HE3 -0.00 0.01 -0.00 -0.04 2.99 2.95 1s9iA1 ARG 371 H -0.09 0.65 -0.08 -0.55 8.46 8.38 1s9iA1 ARG 371 HA -0.08 -0.00 0.40 -0.75 4.34 3.91 1s9iA1 ARG 371 HB2 -0.04 0.06 0.16 -0.04 1.90 2.04 1s9iA1 ARG 371 HB3 -0.11 0.07 0.09 -0.04 1.80 1.80 1s9iA1 ARG 371 HG2 -0.07 0.01 -0.06 -0.04 1.67 1.50 1s9iA1 ARG 371 HG3 -0.04 -0.02 0.04 -0.04 1.67 1.61 1s9iA1 ARG 371 HD2 -0.00 -0.01 -0.01 -0.04 3.22 3.15 1s9iA1 ARG 371 HD3 0.02 -0.05 -0.01 -0.04 3.22 3.14 1s9iA1 SER 372 H -0.31 0.26 -0.56 -0.55 8.46 7.31 1s9iA1 SER 372 HA -0.25 0.01 0.31 -0.75 4.49 3.80 1s9iA1 SER 372 HB2 -0.50 0.09 0.10 -0.04 3.95 3.60 1s9iA1 SER 372 HB3 -0.40 -0.06 -0.09 -0.04 3.93 3.33 1s9iA1 GLU 373 H -0.16 0.33 -0.50 -0.55 8.60 7.73 1s9iA1 GLU 373 HA -0.11 0.06 0.49 -0.75 4.29 3.98 1s9iA1 GLU 373 HB2 -0.09 0.17 0.21 -0.04 2.09 2.34 1s9iA1 GLU 373 HB3 -0.06 -0.08 -0.02 -0.04 1.99 1.79 1s9iA1 GLU 373 HG2 -0.09 -0.06 0.01 -0.04 2.34 2.16 1s9iA1 GLU 373 HG3 -0.13 0.18 0.03 -0.04 2.34 2.38 1s9iA1 VAL 374 H -0.08 0.31 -0.05 -0.55 8.24 7.88 1s9iA1 VAL 374 HA -0.04 0.05 0.40 -0.75 4.13 3.79 1s9iA1 VAL 374 HB -0.04 -0.05 0.01 -0.04 2.12 2.01 1s9iA1 VAL 374 HG13 -0.03 -0.01 0.02 -0.04 0.97 0.91 1s9iA1 VAL 374 HG23 -0.05 0.06 0.08 -0.04 0.95 1.00 1s9iA1 GLU 375 H -0.08 0.42 -0.23 -0.55 8.60 8.16 1s9iA1 GLU 375 HA -0.04 0.05 0.49 -0.75 4.29 4.04 1s9iA1 GLU 375 HB2 -0.05 -0.04 0.03 -0.04 2.09 1.99 1s9iA1 GLU 375 HB3 -0.05 -0.05 0.06 -0.04 1.99 1.91 1s9iA1 GLU 375 HG2 -0.12 0.24 0.10 -0.04 2.34 2.52 1s9iA1 GLU 375 HG3 -0.09 -0.04 0.10 -0.04 2.34 2.26 1s9iA1 GLU 376 H -0.03 0.45 0.12 -0.55 8.60 8.59 1s9iA1 GLU 376 HA -0.03 0.05 0.40 -0.75 4.29 3.96 1s9iA1 GLU 376 HB2 -0.02 0.10 0.18 -0.04 2.09 2.31 1s9iA1 GLU 376 HB3 -0.00 -0.09 0.06 -0.04 1.99 1.91 1s9iA1 GLU 376 HG2 -0.00 -0.04 0.03 -0.04 2.34 2.29 1s9iA1 GLU 376 HG3 0.00 -0.07 -0.01 -0.04 2.34 2.22 1s9iA1 VAL 377 H -0.01 0.23 0.26 -0.55 8.24 8.18 1s9iA1 VAL 377 HA 0.01 0.14 0.87 -0.75 4.13 4.39 1s9iA1 VAL 377 HB -0.01 -0.06 -0.09 -0.04 2.12 1.91 1s9iA1 VAL 377 HG13 -0.04 0.04 -0.15 -0.04 0.97 0.79 1s9iA1 VAL 377 HG23 -0.05 0.04 0.01 -0.04 0.95 0.91 1s9iA1 ASP 378 H 0.05 0.20 0.09 -0.55 8.40 8.19 1s9iA1 ASP 378 HA 0.09 0.09 0.48 -0.75 4.63 4.54 1s9iA1 ASP 378 HB2 0.05 0.11 0.15 -0.04 2.71 2.98 1s9iA1 ASP 378 HB3 0.08 0.01 0.24 -0.04 2.70 2.99 1s9iA1 PHE 379 H 0.22 0.41 0.40 -0.55 8.34 8.81 1s9iA1 PHE 379 HA 0.13 0.08 0.54 -0.75 4.62 4.61 1s9iA1 PHE 379 HB2 0.01 0.07 0.15 -0.04 3.15 3.34 1s9iA1 PHE 379 HB3 0.05 0.06 0.19 -0.04 3.06 3.32 1s9iA1 PHE 379 HD2 0.02 -0.02 -0.06 -0.04 7.28 7.18 1s9iA1 PHE 379 HE2 0.08 -0.00 -0.16 -0.04 7.38 7.26 1s9iA1 PHE 379 HZ 0.16 0.02 -0.12 -0.04 7.32 7.35 1s9iA1 ALA 380 H 0.18 0.13 0.01 -0.55 8.40 8.18 1s9iA1 ALA 380 HA 0.02 0.13 0.46 -0.75 4.34 4.19 1s9iA1 ALA 380 HB3 0.08 0.06 -0.00 -0.04 1.41 1.51 1s9iA1 GLY 381 H 0.07 0.02 -0.29 -0.55 8.43 7.69 1s9iA1 GLY 381 HA2 0.01 0.09 0.40 -0.51 4.01 3.99 1s9iA1 GLY 381 HA3 0.05 0.05 0.26 -0.51 4.01 3.86 1s9iA1 TRP 382 H 0.19 0.42 -0.16 -0.55 7.97 7.88 1s9iA1 TRP 382 HA -0.06 0.06 0.49 -0.75 4.62 4.35 1s9iA1 TRP 382 HB2 -0.04 -0.00 0.11 -0.04 3.23 3.25 1s9iA1 TRP 382 HB3 -0.16 0.04 0.16 -0.04 3.23 3.23 1s9iA1 TRP 382 HD1 -0.01 -0.02 0.03 -0.04 7.22 7.17 1s9iA1 TRP 382 HE1 0.01 0.05 0.03 -0.04 10.20 10.25 1s9iA1 TRP 382 HE3 -0.47 0.04 -0.11 -0.04 7.59 7.01 1s9iA1 TRP 382 HZ2 0.03 0.08 -0.03 -0.04 7.44 7.48 1s9iA1 TRP 382 HZ3 -0.08 0.00 -0.09 -0.04 7.13 6.92 1s9iA1 TRP 382 HH2 0.04 0.06 -0.12 -0.04 7.19 7.12 1s9iA1 LEU 383 H -0.06 0.66 -0.08 -0.55 8.37 8.34 1s9iA1 LEU 383 HA -0.52 0.06 0.31 -0.75 4.35 3.44 1s9iA1 LEU 383 HB2 -0.72 0.19 0.14 -0.04 1.64 1.20 1s9iA1 LEU 383 HB3 -0.22 -0.01 0.06 -0.04 1.64 1.43 1s9iA1 LEU 383 HG -0.17 -0.03 -0.09 -0.04 1.64 1.30 1s9iA1 LEU 383 HD13 -0.03 0.00 -0.35 -0.04 0.93 0.51 1s9iA1 LEU 383 HD23 -0.06 0.01 -0.04 -0.04 0.89 0.76 1s9iA1 CYS 384 H -0.13 0.53 -0.26 -0.55 8.50 8.09 1s9iA1 CYS 384 HA -0.12 0.04 0.32 -0.75 4.58 4.07 1s9iA1 CYS 384 HB2 -0.06 0.16 0.15 -0.04 2.97 3.18 1s9iA1 CYS 384 HB3 -0.06 -0.16 -0.02 -0.04 2.97 2.68 1s9iA1 LYS 385 H -0.18 0.49 -0.18 -0.55 8.42 8.00 1s9iA1 LYS 385 HA -0.11 -0.00 0.52 -0.75 4.32 3.97 1s9iA1 LYS 385 HB2 -0.10 0.35 0.25 -0.04 1.87 2.32 1s9iA1 LYS 385 HB3 -0.13 0.01 0.00 -0.04 1.79 1.63 1s9iA1 LYS 385 HG2 -0.05 -0.06 0.06 -0.04 1.46 1.36 1s9iA1 LYS 385 HG3 -0.03 -0.03 0.04 -0.04 1.46 1.40 1s9iA1 LYS 385 HD2 -0.07 0.05 0.06 -0.04 1.69 1.69 1s9iA1 LYS 385 HD3 -0.04 -0.02 0.06 -0.04 1.68 1.64 1s9iA1 LYS 385 HE2 -0.02 -0.02 0.02 -0.04 2.99 2.93 1s9iA1 LYS 385 HE3 -0.01 -0.03 0.01 -0.04 2.99 2.92 1s9iA1 THR 386 H -0.50 0.52 -0.11 -0.55 8.28 7.65 1s9iA1 THR 386 HA -0.25 0.13 0.72 -0.75 4.39 4.24 1s9iA1 THR 386 HB -0.42 0.03 0.09 -0.04 4.32 3.98 1s9iA1 THR 386 HG23 -0.71 -0.01 0.03 -0.04 1.22 0.49 1s9iA1 LEU 387 H -0.25 0.10 -0.43 -0.55 8.37 7.25 1s9iA1 LEU 387 HA -0.13 0.22 0.82 -0.75 4.35 4.50 1s9iA1 LEU 387 HB2 -0.20 0.37 0.11 -0.04 1.64 1.87 1s9iA1 LEU 387 HB3 -0.10 -0.09 -0.01 -0.04 1.64 1.40 1s9iA1 LEU 387 HG -0.08 0.01 0.04 -0.04 1.64 1.57 1s9iA1 LEU 387 HD13 -0.17 0.01 -0.11 -0.04 0.93 0.61 1s9iA1 LEU 387 HD23 -0.05 -0.00 -0.02 -0.04 0.89 0.77 1s9iA1 ARG 388 H -0.12 0.14 -0.23 -0.55 8.46 7.68 1s9iA1 ARG 388 HA -0.07 -0.03 0.36 -0.75 4.34 3.85 1s9iA1 ARG 388 HB2 -0.05 0.12 -0.17 -0.04 1.90 1.76 1s9iA1 ARG 388 HB3 -0.04 -0.05 0.24 -0.04 1.80 1.90 1s9iA1 ARG 388 HG2 -0.06 0.09 0.02 -0.04 1.67 1.67 1s9iA1 ARG 388 HG3 -0.05 0.02 -0.06 -0.04 1.67 1.55 1s9iA1 ARG 388 HD2 -0.03 -0.03 0.05 -0.04 3.22 3.17 1s9iA1 ARG 388 HD3 -0.04 -0.02 0.05 -0.04 3.22 3.16 1s9iA1 LEU 389 H -0.08 0.44 0.07 -0.55 8.37 8.26 1s9iA1 LEU 389 HA -0.03 0.23 0.74 -0.75 4.35 4.54 1s9iA1 LEU 389 HB2 -0.05 0.19 -0.22 -0.04 1.64 1.51 1s9iA1 LEU 389 HB3 -0.06 -0.10 -0.07 -0.04 1.64 1.37 1s9iA1 LEU 389 HG -0.01 -0.10 0.06 -0.04 1.64 1.56 1s9iA1 LEU 389 HD13 0.00 0.03 0.02 -0.04 0.93 0.94 1s9iA1 LEU 389 HD23 -0.02 -0.03 -0.16 -0.04 0.89 0.64 1s9iA1 ASN 390 H -0.04 0.10 -0.05 -0.55 8.53 7.98 1s9iA1 ASN 390 HA -0.02 -0.06 0.31 -0.75 4.76 4.23 1s9iA1 ASN 390 HB2 -0.01 0.00 -0.03 -0.04 2.88 2.80 1s9iA1 ASN 390 HB3 -0.03 -0.02 0.03 -0.04 2.79 2.73 1s9iA1 ASN 390 HD21 -0.03 0.04 -0.06 -0.04 7.03 6.95 1s9iA1 ASN 390 HD22 -0.04 -0.01 -0.03 -0.04 7.74 7.61 1s9iA1 GLN 391 H -0.00 0.12 0.25 -0.55 8.47 8.29 1s9iA1 GLN 391 HA 0.00 0.19 0.73 -0.75 4.36 4.52 1s9iA1 GLN 391 HB2 0.01 -0.12 0.04 -0.04 2.15 2.05 1s9iA1 GLN 391 HB3 0.02 0.04 0.01 -0.04 2.02 2.05 1s9iA1 GLN 391 HG2 0.00 0.22 -0.34 -0.04 2.40 2.24 1s9iA1 GLN 391 HG3 0.01 -0.02 -0.04 -0.04 2.39 2.30 1s9iA1 GLN 391 HE21 0.02 -0.05 0.00 -0.04 6.97 6.89 1s9iA1 GLN 391 HE22 0.02 0.03 -0.02 -0.04 7.69 7.68 1s9iA1 PRO 392 HA 0.01 0.04 0.41 -0.51 4.44 4.39 1s9iA1 PRO 392 HB2 0.01 0.05 0.23 -0.04 2.28 2.53 1s9iA1 PRO 392 HB3 0.01 -0.00 0.12 -0.04 2.02 2.11 1s9iA1 PRO 392 HG2 0.01 0.03 0.08 -0.04 2.03 2.12 1s9iA1 PRO 392 HG3 0.01 0.02 0.06 -0.04 2.03 2.07 1s9iA1 PRO 392 HD2 0.01 0.15 0.11 -0.04 3.68 3.91 1s9iA1 PRO 392 HD3 0.01 0.16 0.20 -0.04 3.65 3.97 1s9iA1 GLY 393 H 0.02 0.58 0.14 -0.55 8.43 8.62 1s9iA1 GLY 393 HA2 0.03 0.11 0.13 -0.51 4.01 3.77 1s9iA1 GLY 393 HA3 0.02 0.16 0.50 -0.51 4.01 4.17