============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 24 rings ring int. center anis. iso. TYR 1 0.840 36.759 62.526 51.923 -99.200 -91.000 PHE 3 1.000 40.636 60.649 48.713 -99.200 -91.000 TYR 4 0.840 38.694 70.127 49.654 -99.200 -91.000 TYR 7 0.840 43.619 67.143 42.782 -99.200 -91.000 TYR 9 0.840 48.377 73.385 51.416 -99.200 -91.000 HIS 25 0.900 38.969 68.303 58.383 -99.200 -91.000 PHE 45 1.000 57.607 49.896 61.698 -99.200 -91.000 TYR 53 0.840 34.316 59.458 66.597 -99.200 -91.000 PHE 81 1.000 61.470 53.891 58.241 -99.200 -91.000 PHE 100 1.000 47.702 43.073 52.254 -99.200 -91.000 TYR 101 0.840 48.968 45.518 47.728 -99.200 -91.000 TYR 102 0.840 39.822 49.627 50.573 -99.200 -91.000 TYR 107 0.840 50.448 64.356 50.226 -99.200 -91.000 TYR 125 0.840 38.292 50.845 59.207 -99.200 -91.000 PHE 130 1.000 48.225 53.734 58.954 -99.200 -91.000 TYR 144 0.840 73.798 57.376 55.542 -99.200 -91.000 PHE 145 1.000 71.329 50.373 59.694 -99.200 -91.000 TYR 148 0.840 66.230 58.025 60.785 -99.200 -91.000 HIS 151 0.900 57.065 64.650 61.977 -99.200 -91.000 TYR 162 0.840 32.885 72.203 51.002 -99.200 -91.000 PHE 173 1.000 27.635 79.499 57.929 -99.200 -91.000 PHE 189 1.000 18.492 74.601 52.870 -99.200 -91.000 PHE 191 1.000 15.678 79.179 51.856 -99.200 -91.000 PHE 236 1.000 45.132 67.030 61.382 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jxmB1 TYR 1 HA 0.15 0.07 0.13 -0.75 4.56 4.15 2jxmB1 TYR 1 HB2 0.27 -0.02 0.04 -0.04 3.06 3.31 2jxmB1 TYR 1 HB3 0.59 -0.20 -0.02 -0.04 2.98 3.30 2jxmB1 TYR 1 HD2 0.33 -0.02 0.03 -0.04 7.15 7.45 2jxmB1 TYR 1 HE2 0.09 0.01 0.01 -0.04 6.85 6.92 2jxmB1 PRO 2 HA -0.05 0.07 0.41 -0.51 4.44 4.36 2jxmB1 PRO 2 HB2 -0.54 0.08 -0.04 -0.04 2.28 1.74 2jxmB1 PRO 2 HB3 -0.20 0.05 0.05 -0.04 2.02 1.88 2jxmB1 PRO 2 HG2 -0.62 0.33 -0.13 -0.04 2.03 1.57 2jxmB1 PRO 2 HG3 -0.28 0.05 -0.05 -0.04 2.03 1.71 2jxmB1 PRO 2 HD2 -0.44 0.11 0.11 -0.04 3.68 3.42 2jxmB1 PRO 2 HD3 -0.33 0.12 0.03 -0.04 3.65 3.42 2jxmB1 PHE 3 H -0.10 0.16 -0.33 -0.55 8.34 7.51 2jxmB1 PHE 3 HA -0.11 0.13 0.29 -0.75 4.62 4.18 2jxmB1 PHE 3 HB2 -0.03 -0.01 -0.00 -0.04 3.15 3.06 2jxmB1 PHE 3 HB3 -0.19 0.03 0.02 -0.04 3.06 2.88 2jxmB1 PHE 3 HD2 0.21 -0.03 0.01 -0.04 7.28 7.43 2jxmB1 PHE 3 HE2 -0.06 0.03 0.08 -0.04 7.38 7.38 2jxmB1 PHE 3 HZ -0.03 0.07 0.03 -0.04 7.32 7.34 2jxmB1 TYR 4 H 0.32 0.21 -0.38 -0.55 8.29 7.89 2jxmB1 TYR 4 HA 0.06 0.01 0.36 -0.75 4.56 4.23 2jxmB1 TYR 4 HB2 0.13 0.31 0.08 -0.04 3.06 3.54 2jxmB1 TYR 4 HB3 0.11 -0.01 -0.27 -0.04 2.98 2.77 2jxmB1 TYR 4 HD2 0.10 0.11 0.03 -0.04 7.15 7.35 2jxmB1 TYR 4 HE2 0.04 -0.09 0.12 -0.04 6.85 6.88 2jxmB1 ALA 5 H 0.18 0.35 -0.34 -0.55 8.40 8.04 2jxmB1 ALA 5 HA 0.26 0.00 0.42 -0.75 4.34 4.27 2jxmB1 ALA 5 HB3 0.16 0.00 0.01 -0.04 1.41 1.55 2jxmB1 GLN 6 H 0.00 0.38 -0.24 -0.55 8.47 8.07 2jxmB1 GLN 6 HA -0.17 0.12 0.27 -0.75 4.36 3.82 2jxmB1 GLN 6 HB2 -0.09 0.09 0.18 -0.04 2.15 2.28 2jxmB1 GLN 6 HB3 -0.15 -0.03 0.03 -0.04 2.02 1.83 2jxmB1 GLN 6 HG2 -1.28 0.07 0.09 -0.04 2.40 1.24 2jxmB1 GLN 6 HG3 -0.50 0.05 0.06 -0.04 2.39 1.96 2jxmB1 GLN 6 HE21 -0.37 0.16 0.13 -0.04 6.97 6.85 2jxmB1 GLN 6 HE22 -0.16 -0.05 -0.04 -0.04 7.69 7.39 2jxmB1 TYR 7 H 0.20 0.39 -0.18 -0.55 8.29 8.16 2jxmB1 TYR 7 HA 0.02 0.04 0.47 -0.75 4.56 4.33 2jxmB1 TYR 7 HB2 0.09 0.02 0.09 -0.04 3.06 3.23 2jxmB1 TYR 7 HB3 0.05 -0.03 -0.08 -0.04 2.98 2.87 2jxmB1 TYR 7 HD2 0.01 0.00 -0.13 -0.04 7.15 6.99 2jxmB1 TYR 7 HE2 -0.01 -0.03 -0.04 -0.04 6.85 6.74 2jxmB1 ASN 8 H 0.25 0.44 -0.24 -0.55 8.53 8.43 2jxmB1 ASN 8 HA -0.08 0.00 0.49 -0.75 4.76 4.41 2jxmB1 ASN 8 HB2 0.31 0.10 0.12 -0.04 2.88 3.36 2jxmB1 ASN 8 HB3 -0.35 -0.09 -0.03 -0.04 2.79 2.28 2jxmB1 ASN 8 HD21 0.38 -0.13 0.00 -0.04 7.03 7.24 2jxmB1 ASN 8 HD22 0.32 0.48 0.15 -0.04 7.74 8.65 2jxmB1 TYR 9 H 0.30 0.83 -0.09 -0.55 8.29 8.78 2jxmB1 TYR 9 HA 0.07 0.12 1.06 -0.75 4.56 5.06 2jxmB1 TYR 9 HB2 0.11 0.00 -0.12 -0.04 3.06 3.00 2jxmB1 TYR 9 HB3 0.05 0.05 -0.16 -0.04 2.98 2.88 2jxmB1 TYR 9 HD2 0.05 0.02 -0.07 -0.04 7.15 7.11 2jxmB1 TYR 9 HE2 0.00 -0.03 -0.08 -0.04 6.85 6.71 2jxmB1 ASP 10 H 0.12 0.12 0.10 -0.55 8.40 8.18 2jxmB1 ASP 10 HA 0.21 0.17 0.45 -0.75 4.63 4.70 2jxmB1 ASP 10 HB2 0.07 0.03 0.10 -0.04 2.71 2.86 2jxmB1 ASP 10 HB3 0.07 -0.05 0.05 -0.04 2.70 2.73 2jxmB1 SER 11 H 0.12 0.05 -0.11 -0.55 8.46 7.98 2jxmB1 SER 11 HA -0.09 0.24 0.89 -0.75 4.49 4.77 2jxmB1 SER 11 HB2 -0.05 0.03 0.01 -0.04 3.95 3.90 2jxmB1 SER 11 HB3 0.00 -0.03 -0.02 -0.04 3.93 3.85 2jxmB1 PRO 12 HA -0.10 0.09 0.41 -0.51 4.44 4.34 2jxmB1 PRO 12 HB2 -0.18 -0.04 -0.05 -0.04 2.28 1.97 2jxmB1 PRO 12 HB3 -0.24 0.07 -0.00 -0.04 2.02 1.81 2jxmB1 PRO 12 HG2 -0.37 0.01 -0.00 -0.04 2.03 1.63 2jxmB1 PRO 12 HG3 -1.22 0.08 -0.01 -0.04 2.03 0.84 2jxmB1 PRO 12 HD2 -0.34 0.07 0.25 -0.04 3.68 3.62 2jxmB1 PRO 12 HD3 -0.76 0.39 -0.08 -0.04 3.65 3.17 2jxmB1 ARG 13 H -0.12 0.14 -0.36 -0.55 8.46 7.56 2jxmB1 ARG 13 HA -0.11 0.18 0.89 -0.75 4.34 4.55 2jxmB1 ARG 13 HB2 -0.12 -0.02 -0.13 -0.04 1.90 1.58 2jxmB1 ARG 13 HB3 -0.11 -0.03 -0.02 -0.04 1.80 1.60 2jxmB1 ARG 13 HG2 -0.15 0.22 -0.29 -0.04 1.67 1.41 2jxmB1 ARG 13 HG3 -0.19 0.05 -0.21 -0.04 1.67 1.28 2jxmB1 ARG 13 HD2 -0.42 -0.03 -0.10 -0.04 3.22 2.63 2jxmB1 ARG 13 HD3 -0.25 -0.02 -0.12 -0.04 3.22 2.79 2jxmB1 GLU 14 H -0.09 0.80 0.11 -0.55 8.60 8.87 2jxmB1 GLU 14 HA -0.05 0.14 0.46 -0.75 4.29 4.10 2jxmB1 GLU 14 HB2 -0.06 -0.09 0.10 -0.04 2.09 2.00 2jxmB1 GLU 14 HB3 -0.04 -0.12 0.12 -0.04 1.99 1.91 2jxmB1 GLU 14 HG2 -0.08 0.02 -0.05 -0.04 2.34 2.19 2jxmB1 GLU 14 HG3 -0.13 0.09 -0.11 -0.04 2.34 2.15 2jxmB1 ALA 15 H -0.03 0.17 0.15 -0.55 8.40 8.15 2jxmB1 ALA 15 HA -0.03 0.15 0.30 -0.75 4.34 4.01 2jxmB1 ALA 15 HB3 -0.01 0.02 0.05 -0.04 1.41 1.42 2jxmB1 THR 16 H -0.03 0.01 -0.21 -0.55 8.28 7.49 2jxmB1 THR 16 HA -0.02 0.11 0.35 -0.75 4.39 4.08 2jxmB1 THR 16 HB -0.02 0.07 0.03 -0.04 4.32 4.36 2jxmB1 THR 16 HG23 -0.02 0.00 0.01 -0.04 1.22 1.18 2jxmB1 GLY 17 H -0.06 0.14 -0.70 -0.55 8.43 7.26 2jxmB1 GLY 17 HA2 -0.14 0.10 0.15 -0.51 4.01 3.61 2jxmB1 GLY 17 HA3 -0.08 0.19 0.79 -0.51 4.01 4.40 2jxmB1 LYS 18 H -0.05 -0.11 -0.21 -0.55 8.42 7.50 2jxmB1 LYS 18 HA -0.00 0.14 0.51 -0.75 4.32 4.21 2jxmB1 LYS 18 HB2 -0.02 0.01 -0.01 -0.04 1.87 1.81 2jxmB1 LYS 18 HB3 -0.05 -0.08 -0.04 -0.04 1.79 1.58 2jxmB1 LYS 18 HG2 -0.03 0.13 -0.21 -0.04 1.46 1.30 2jxmB1 LYS 18 HG3 0.03 0.01 0.02 -0.04 1.46 1.48 2jxmB1 LYS 18 HD2 0.00 0.08 -0.08 -0.04 1.69 1.65 2jxmB1 LYS 18 HD3 -0.01 -0.03 -0.06 -0.04 1.68 1.54 2jxmB1 LYS 18 HE2 -0.03 0.02 -0.10 -0.04 2.99 2.83 2jxmB1 LYS 18 HE3 -0.05 -0.09 -0.13 -0.04 2.99 2.68 2jxmB1 ILE 19 H 0.06 0.17 0.18 -0.55 8.25 8.11 2jxmB1 ILE 19 HA -0.07 0.29 0.79 -0.75 4.18 4.45 2jxmB1 ILE 19 HB 0.31 -0.03 0.10 -0.04 1.89 2.22 2jxmB1 ILE 19 HG12 0.06 0.06 0.01 -0.04 1.49 1.58 2jxmB1 ILE 19 HG13 0.16 0.04 -0.08 -0.04 1.21 1.28 2jxmB1 ILE 19 HG23 0.02 -0.02 -0.02 -0.04 0.93 0.86 2jxmB1 ILE 19 HD13 -0.03 0.01 -0.15 -0.04 0.88 0.68 2jxmB1 VAL 20 H -0.16 0.70 0.28 -0.55 8.24 8.51 2jxmB1 VAL 20 HA -0.34 0.03 0.13 -0.75 4.13 3.20 2jxmB1 VAL 20 HB -0.19 0.01 0.06 -0.04 2.12 1.95 2jxmB1 VAL 20 HG13 -0.85 -0.00 -0.07 -0.04 0.97 0.00 2jxmB1 VAL 20 HG23 -0.36 0.09 0.01 -0.04 0.95 0.65 2jxmB1 CYS 21 H -0.34 0.13 -0.38 -0.55 8.50 7.35 2jxmB1 CYS 21 HA -0.22 0.07 0.27 -0.75 4.58 3.94 2jxmB1 CYS 21 HB2 -2.01 0.04 -0.10 -0.04 2.97 0.86 2jxmB1 CYS 21 HB3 -0.65 0.02 -0.06 -0.04 2.97 2.25 2jxmB1 ALA 22 H -0.41 0.40 -0.42 -0.55 8.40 7.43 2jxmB1 ALA 22 HA -0.12 0.25 0.25 -0.75 4.34 3.97 2jxmB1 ALA 22 HB3 -0.02 -0.00 -0.03 -0.04 1.41 1.32 2jxmB1 ASN 23 H -0.18 0.47 -0.43 -0.55 8.53 7.84 2jxmB1 ASN 23 HA -0.08 0.02 0.29 -0.75 4.76 4.24 2jxmB1 ASN 23 HB2 -0.10 0.07 -0.00 -0.04 2.88 2.80 2jxmB1 ASN 23 HB3 -0.04 -0.02 -0.11 -0.04 2.79 2.57 2jxmB1 ASN 23 HD21 -0.08 -0.06 -0.08 -0.04 7.03 6.76 2jxmB1 ASN 23 HD22 -0.06 0.03 -0.06 -0.04 7.74 7.62 2jxmB1 CYS 24 H -0.14 0.22 -0.24 -0.55 8.50 7.79 2jxmB1 CYS 24 HA -0.20 0.05 0.71 -0.75 4.58 4.39 2jxmB1 CYS 24 HB2 -0.29 0.01 -0.02 -0.04 2.97 2.62 2jxmB1 CYS 24 HB3 -0.20 0.08 0.06 -0.04 2.97 2.87 2jxmB1 HIS 25 H -0.05 0.67 0.01 -0.55 8.41 8.49 2jxmB1 HIS 25 HA -0.06 -0.06 0.82 -0.75 4.63 4.58 2jxmB1 HIS 25 HB2 -0.11 0.04 0.02 -0.04 3.26 3.17 2jxmB1 HIS 25 HB3 0.04 -0.00 -0.09 -0.04 3.20 3.10 2jxmB1 HIS 25 HD2 0.00 0.07 -0.35 -0.04 6.97 6.65 2jxmB1 HIS 25 HE1 0.04 0.06 -0.07 -0.04 7.75 7.74 2jxmB1 LEU 26 H -0.03 0.11 0.13 -0.55 8.37 8.04 2jxmB1 LEU 26 HA 0.00 0.18 0.24 -0.75 4.35 4.02 2jxmB1 LEU 26 HB2 -0.02 -0.05 0.09 -0.04 1.64 1.62 2jxmB1 LEU 26 HB3 -0.01 -0.03 0.01 -0.04 1.64 1.57 2jxmB1 LEU 26 HG -0.08 0.04 0.03 -0.04 1.64 1.59 2jxmB1 LEU 26 HD13 -0.06 -0.02 0.02 -0.04 0.93 0.83 2jxmB1 LEU 26 HD23 -0.05 0.07 -0.13 -0.04 0.89 0.74 2jxmB1 ALA 27 H 0.06 0.00 -0.10 -0.55 8.40 7.82 2jxmB1 ALA 27 HA 0.03 0.09 0.62 -0.75 4.34 4.33 2jxmB1 ALA 27 HB3 0.04 0.03 0.05 -0.04 1.41 1.49 2jxmB1 LYS 28 H 0.03 0.10 0.23 -0.55 8.42 8.22 2jxmB1 LYS 28 HA 0.05 0.51 1.03 -0.75 4.32 5.15 2jxmB1 LYS 28 HB2 0.01 0.01 0.11 -0.04 1.87 1.96 2jxmB1 LYS 28 HB3 0.03 0.01 0.12 -0.04 1.79 1.90 2jxmB1 LYS 28 HG2 0.02 -0.04 0.16 -0.04 1.46 1.56 2jxmB1 LYS 28 HG3 0.01 -0.01 -0.02 -0.04 1.46 1.40 2jxmB1 LYS 28 HD2 0.00 -0.03 -0.01 -0.04 1.69 1.60 2jxmB1 LYS 28 HD3 0.01 0.02 0.02 -0.04 1.68 1.69 2jxmB1 LYS 28 HE2 0.01 -0.02 0.04 -0.04 2.99 2.97 2jxmB1 LYS 28 HE3 0.01 -0.03 0.02 -0.04 2.99 2.94 2jxmB1 LYS 29 H -0.02 0.51 -0.07 -0.55 8.42 8.28 2jxmB1 LYS 29 HA -0.00 0.08 0.52 -0.75 4.32 4.17 2jxmB1 LYS 29 HB2 0.00 -0.03 -0.38 -0.04 1.87 1.41 2jxmB1 LYS 29 HB3 0.01 0.09 -0.06 -0.04 1.79 1.79 2jxmB1 LYS 29 HG2 0.03 -0.07 -0.00 -0.04 1.46 1.38 2jxmB1 LYS 29 HG3 0.02 0.14 -0.34 -0.04 1.46 1.24 2jxmB1 LYS 29 HD2 0.03 -0.08 -1.25 -0.04 1.69 0.34 2jxmB1 LYS 29 HD3 0.04 0.04 -0.15 -0.04 1.68 1.57 2jxmB1 LYS 29 HE2 0.03 0.28 0.10 -0.04 2.99 3.36 2jxmB1 LYS 29 HE3 0.07 -0.13 0.01 -0.04 2.99 2.89 2jxmB1 THR 30 H -0.01 0.11 0.07 -0.55 8.28 7.90 2jxmB1 THR 30 HA -0.05 0.05 0.34 -0.75 4.39 3.98 2jxmB1 THR 30 HB -0.02 -0.03 0.07 -0.04 4.32 4.30 2jxmB1 THR 30 HG23 -0.01 0.01 -0.05 -0.04 1.22 1.12 2jxmB1 VAL 31 H -0.07 0.23 0.16 -0.55 8.24 8.01 2jxmB1 VAL 31 HA -0.06 0.27 0.74 -0.75 4.13 4.32 2jxmB1 VAL 31 HB -0.10 0.00 -0.10 -0.04 2.12 1.88 2jxmB1 VAL 31 HG13 -0.26 0.03 -0.10 -0.04 0.97 0.60 2jxmB1 VAL 31 HG23 -0.11 -0.03 -0.41 -0.04 0.95 0.36 2jxmB1 GLU 32 H -0.03 0.60 0.28 -0.55 8.60 8.89 2jxmB1 GLU 32 HA -0.03 0.20 1.05 -0.75 4.29 4.76 2jxmB1 GLU 32 HB2 -0.02 -0.04 0.04 -0.04 2.09 2.03 2jxmB1 GLU 32 HB3 -0.02 0.01 -0.03 -0.04 1.99 1.91 2jxmB1 GLU 32 HG2 -0.02 -0.02 -0.07 -0.04 2.34 2.19 2jxmB1 GLU 32 HG3 -0.02 0.10 -0.13 -0.04 2.34 2.24 2jxmB1 ILE 33 H -0.01 0.25 0.15 -0.55 8.25 8.08 2jxmB1 ILE 33 HA -0.01 0.45 0.90 -0.75 4.18 4.77 2jxmB1 ILE 33 HB 0.01 0.00 -0.20 -0.04 1.89 1.66 2jxmB1 ILE 33 HG12 0.04 -0.04 -0.39 -0.04 1.49 1.05 2jxmB1 ILE 33 HG13 0.04 0.08 -0.12 -0.04 1.21 1.17 2jxmB1 ILE 33 HG23 -0.00 -0.01 -0.15 -0.04 0.93 0.73 2jxmB1 ILE 33 HD13 0.06 -0.01 -0.24 -0.04 0.88 0.66 2jxmB1 GLU 34 H 0.00 0.59 0.30 -0.55 8.60 8.95 2jxmB1 GLU 34 HA 0.01 0.19 1.00 -0.75 4.29 4.73 2jxmB1 GLU 34 HB2 0.00 -0.04 0.07 -0.04 2.09 2.08 2jxmB1 GLU 34 HB3 0.01 0.03 -0.01 -0.04 1.99 1.97 2jxmB1 GLU 34 HG2 -0.00 0.07 0.04 -0.04 2.34 2.40 2jxmB1 GLU 34 HG3 -0.01 -0.04 -0.26 -0.04 2.34 1.99 2jxmB1 VAL 35 H 0.02 0.28 0.21 -0.55 8.24 8.19 2jxmB1 VAL 35 HA 0.13 0.29 0.86 -0.75 4.13 4.65 2jxmB1 VAL 35 HB 0.08 0.05 0.05 -0.04 2.12 2.26 2jxmB1 VAL 35 HG13 0.16 0.03 -0.22 -0.04 0.97 0.90 2jxmB1 VAL 35 HG23 -0.02 -0.02 -0.19 -0.04 0.95 0.67 2jxmB1 PRO 36 HA -0.01 0.05 0.55 -0.51 4.44 4.52 2jxmB1 PRO 36 HB2 -0.12 0.13 -0.01 -0.04 2.28 2.24 2jxmB1 PRO 36 HB3 -0.01 -0.04 0.18 -0.04 2.02 2.11 2jxmB1 PRO 36 HG2 0.10 0.00 0.11 -0.04 2.03 2.20 2jxmB1 PRO 36 HG3 0.07 0.01 0.08 -0.04 2.03 2.15 2jxmB1 PRO 36 HD2 0.18 0.14 0.19 -0.04 3.68 4.15 2jxmB1 PRO 36 HD3 0.15 0.25 0.16 -0.04 3.65 4.17 2jxmB1 GLN 37 H -0.03 0.08 0.23 -0.55 8.47 8.20 2jxmB1 GLN 37 HA -0.04 0.14 0.45 -0.75 4.36 4.16 2jxmB1 GLN 37 HB2 -0.03 -0.05 0.16 -0.04 2.15 2.19 2jxmB1 GLN 37 HB3 -0.03 -0.00 0.07 -0.04 2.02 2.02 2jxmB1 GLN 37 HG2 -0.02 0.04 0.10 -0.04 2.40 2.48 2jxmB1 GLN 37 HG3 -0.02 -0.02 0.18 -0.04 2.39 2.48 2jxmB1 GLN 37 HE21 -0.01 0.01 0.04 -0.04 6.97 6.96 2jxmB1 GLN 37 HE22 -0.01 -0.01 0.03 -0.04 7.69 7.65 2jxmB1 ALA 38 H -0.05 0.12 0.04 -0.55 8.40 7.96 2jxmB1 ALA 38 HA -0.06 0.15 0.99 -0.75 4.34 4.67 2jxmB1 ALA 38 HB3 -0.02 -0.03 -0.06 -0.04 1.41 1.27 2jxmB1 VAL 39 H -0.01 0.72 0.37 -0.55 8.24 8.78 2jxmB1 VAL 39 HA -0.03 0.07 0.78 -0.75 4.13 4.19 2jxmB1 VAL 39 HB 0.01 0.09 0.02 -0.04 2.12 2.20 2jxmB1 VAL 39 HG13 -0.58 -0.02 -0.28 -0.04 0.97 0.06 2jxmB1 VAL 39 HG23 0.02 0.01 -0.12 -0.04 0.95 0.82 2jxmB1 LEU 40 H 0.04 0.07 0.10 -0.55 8.37 8.03 2jxmB1 LEU 40 HA 0.07 0.19 0.55 -0.75 4.35 4.41 2jxmB1 LEU 40 HB2 0.04 -0.02 -0.02 -0.04 1.64 1.61 2jxmB1 LEU 40 HB3 0.04 -0.01 -0.00 -0.04 1.64 1.64 2jxmB1 LEU 40 HG 0.01 0.03 -0.16 -0.04 1.64 1.48 2jxmB1 LEU 40 HD13 0.02 -0.01 -0.05 -0.04 0.93 0.85 2jxmB1 LEU 40 HD23 0.01 -0.02 -0.03 -0.04 0.89 0.81 2jxmB1 PRO 41 HA 0.07 0.20 0.33 -0.51 4.44 4.53 2jxmB1 PRO 41 HB2 0.06 -0.06 0.24 -0.04 2.28 2.48 2jxmB1 PRO 41 HB3 0.26 0.01 0.21 -0.04 2.02 2.46 2jxmB1 PRO 41 HG2 0.07 -0.02 0.08 -0.04 2.03 2.12 2jxmB1 PRO 41 HG3 0.15 -0.03 0.15 -0.04 2.03 2.26 2jxmB1 PRO 41 HD2 0.07 0.01 0.06 -0.04 3.68 3.78 2jxmB1 PRO 41 HD3 0.13 0.27 0.26 -0.04 3.65 4.27 2jxmB1 ASP 42 H 0.02 -0.01 -0.01 -0.55 8.40 7.86 2jxmB1 ASP 42 HA -0.03 0.52 0.31 -0.75 4.63 4.68 2jxmB1 ASP 42 HB2 -0.02 -0.10 0.01 -0.04 2.71 2.56 2jxmB1 ASP 42 HB3 -0.00 -0.09 0.20 -0.04 2.70 2.77 2jxmB1 THR 43 H 0.05 0.66 0.34 -0.55 8.28 8.78 2jxmB1 THR 43 HA 0.04 0.13 0.95 -0.75 4.39 4.76 2jxmB1 THR 43 HB 0.06 -0.11 -0.31 -0.04 4.32 3.92 2jxmB1 THR 43 HG23 0.15 0.17 -0.16 -0.04 1.22 1.34 2jxmB1 VAL 44 H 0.07 0.10 0.21 -0.55 8.24 8.07 2jxmB1 VAL 44 HA 0.05 0.53 1.17 -0.75 4.13 5.12 2jxmB1 VAL 44 HB 0.01 -0.11 0.11 -0.04 2.12 2.09 2jxmB1 VAL 44 HG13 -0.06 0.01 -0.18 -0.04 0.97 0.69 2jxmB1 VAL 44 HG23 -0.02 0.00 -0.23 -0.04 0.95 0.66 2jxmB1 PHE 45 H -0.24 0.73 0.44 -0.55 8.34 8.72 2jxmB1 PHE 45 HA 0.03 0.08 0.77 -0.75 4.62 4.75 2jxmB1 PHE 45 HB2 0.04 -0.04 0.15 -0.04 3.15 3.26 2jxmB1 PHE 45 HB3 0.05 0.00 -0.10 -0.04 3.06 2.97 2jxmB1 PHE 45 HD2 0.08 0.09 -0.21 -0.04 7.28 7.20 2jxmB1 PHE 45 HE2 0.18 0.01 -0.23 -0.04 7.38 7.30 2jxmB1 PHE 45 HZ 0.08 0.01 -0.19 -0.04 7.32 7.17 2jxmB1 LYS 46 H 0.22 0.12 0.18 -0.55 8.42 8.38 2jxmB1 LYS 46 HA -0.07 0.35 1.02 -0.75 4.32 4.87 2jxmB1 LYS 46 HB2 0.06 -0.06 0.03 -0.04 1.87 1.86 2jxmB1 LYS 46 HB3 0.01 0.05 -0.16 -0.04 1.79 1.65 2jxmB1 LYS 46 HG2 0.02 0.04 -0.17 -0.04 1.46 1.31 2jxmB1 LYS 46 HG3 0.00 0.06 -0.22 -0.04 1.46 1.26 2jxmB1 LYS 46 HD2 0.03 -0.01 -0.14 -0.04 1.69 1.53 2jxmB1 LYS 46 HD3 0.05 -0.15 -0.19 -0.04 1.68 1.35 2jxmB1 LYS 46 HE2 0.06 -0.02 0.01 -0.04 2.99 3.00 2jxmB1 LYS 46 HE3 0.05 0.03 -0.02 -0.04 2.99 3.01 2jxmB1 ALA 47 H -0.01 0.65 0.31 -0.55 8.40 8.81 2jxmB1 ALA 47 HA 0.13 0.30 1.04 -0.75 4.34 5.06 2jxmB1 ALA 47 HB3 0.17 -0.02 -0.00 -0.04 1.41 1.52 2jxmB1 VAL 48 H 0.02 0.72 0.30 -0.55 8.24 8.72 2jxmB1 VAL 48 HA -0.13 0.18 0.83 -0.75 4.13 4.25 2jxmB1 VAL 48 HB -0.02 -0.06 0.13 -0.04 2.12 2.13 2jxmB1 VAL 48 HG13 -0.05 -0.01 -0.23 -0.04 0.97 0.63 2jxmB1 VAL 48 HG23 -0.02 0.00 -0.18 -0.04 0.95 0.72 2jxmB1 VAL 49 H -0.21 0.55 0.33 -0.55 8.24 8.36 2jxmB1 VAL 49 HA -0.05 0.35 1.08 -0.75 4.13 4.76 2jxmB1 VAL 49 HB -0.26 -0.01 0.12 -0.04 2.12 1.94 2jxmB1 VAL 49 HG13 -0.00 0.00 -0.13 -0.04 0.97 0.80 2jxmB1 VAL 49 HG23 -0.04 -0.03 -0.28 -0.04 0.95 0.56 2jxmB1 LYS 50 H -0.03 0.58 0.31 -0.55 8.42 8.73 2jxmB1 LYS 50 HA -0.02 0.27 0.89 -0.75 4.32 4.71 2jxmB1 LYS 50 HB2 -0.02 -0.09 0.01 -0.04 1.87 1.73 2jxmB1 LYS 50 HB3 -0.02 0.02 0.00 -0.04 1.79 1.75 2jxmB1 LYS 50 HG2 -0.03 0.23 0.02 -0.04 1.46 1.65 2jxmB1 LYS 50 HG3 -0.03 -0.10 -0.48 -0.04 1.46 0.81 2jxmB1 LYS 50 HD2 -0.02 -0.05 -0.14 -0.04 1.69 1.44 2jxmB1 LYS 50 HD3 -0.02 -0.00 -0.09 -0.04 1.68 1.53 2jxmB1 LYS 50 HE2 -0.02 0.02 -0.13 -0.04 2.99 2.81 2jxmB1 LYS 50 HE3 -0.02 -0.03 -0.16 -0.04 2.99 2.74 2jxmB1 VAL 51 H 0.02 0.29 0.02 -0.55 8.24 8.02 2jxmB1 VAL 51 HA 0.00 0.24 0.83 -0.75 4.13 4.44 2jxmB1 VAL 51 HB 0.00 -0.02 -0.14 -0.04 2.12 1.92 2jxmB1 VAL 51 HG13 0.08 -0.02 0.04 -0.04 0.97 1.04 2jxmB1 VAL 51 HG23 0.04 0.02 -0.29 -0.04 0.95 0.68 2jxmB1 PRO 52 HA -0.03 0.06 0.40 -0.51 4.44 4.37 2jxmB1 PRO 52 HB2 -0.01 -0.00 -0.07 -0.04 2.28 2.16 2jxmB1 PRO 52 HB3 -0.03 0.01 0.01 -0.04 2.02 1.96 2jxmB1 PRO 52 HG2 -0.00 -0.00 -0.03 -0.04 2.03 1.96 2jxmB1 PRO 52 HG3 -0.02 0.01 -0.09 -0.04 2.03 1.89 2jxmB1 PRO 52 HD2 -0.01 0.25 -0.13 -0.04 3.68 3.75 2jxmB1 PRO 52 HD3 -0.01 0.03 -0.36 -0.04 3.65 3.28 2jxmB1 TYR 53 H -0.24 0.30 0.24 -0.55 8.29 8.04 2jxmB1 TYR 53 HA 0.00 0.07 0.28 -0.75 4.56 4.16 2jxmB1 TYR 53 HB2 0.01 0.02 0.09 -0.04 3.06 3.14 2jxmB1 TYR 53 HB3 0.01 0.17 0.01 -0.04 2.98 3.12 2jxmB1 TYR 53 HD2 0.01 0.24 -0.34 -0.04 7.15 7.02 2jxmB1 TYR 53 HE2 0.02 0.05 -0.10 -0.04 6.85 6.78 2jxmB1 ASP 54 H 0.15 0.24 0.12 -0.55 8.40 8.37 2jxmB1 ASP 54 HA -0.07 0.07 0.67 -0.75 4.63 4.55 2jxmB1 ASP 54 HB2 0.03 0.07 0.13 -0.04 2.71 2.90 2jxmB1 ASP 54 HB3 0.07 0.02 0.17 -0.04 2.70 2.92 2jxmB1 LEU 55 H -0.14 0.20 0.25 -0.55 8.37 8.13 2jxmB1 LEU 55 HA 0.08 0.12 0.30 -0.75 4.35 4.09 2jxmB1 LEU 55 HB2 -0.06 -0.05 0.07 -0.04 1.64 1.57 2jxmB1 LEU 55 HB3 -0.01 -0.00 0.02 -0.04 1.64 1.61 2jxmB1 LEU 55 HG -0.12 0.01 0.03 -0.04 1.64 1.53 2jxmB1 LEU 55 HD13 -0.21 0.02 -0.10 -0.04 0.93 0.60 2jxmB1 LEU 55 HD23 -0.34 -0.04 0.14 -0.04 0.89 0.61 2jxmB1 ASP 56 H 0.01 -0.02 -0.28 -0.55 8.40 7.56 2jxmB1 ASP 56 HA 0.03 0.08 0.45 -0.75 4.63 4.43 2jxmB1 ASP 56 HB2 0.02 -0.04 0.02 -0.04 2.71 2.66 2jxmB1 ASP 56 HB3 0.02 0.02 -0.03 -0.04 2.70 2.68 2jxmB1 ILE 57 H 0.09 0.30 -0.41 -0.55 8.25 7.67 2jxmB1 ILE 57 HA 0.04 0.05 0.65 -0.75 4.18 4.17 2jxmB1 ILE 57 HB 0.05 -0.12 0.05 -0.04 1.89 1.84 2jxmB1 ILE 57 HG12 0.04 0.24 -0.11 -0.04 1.49 1.61 2jxmB1 ILE 57 HG13 0.03 -0.08 0.09 -0.04 1.21 1.21 2jxmB1 ILE 57 HG23 0.11 -0.01 0.10 -0.04 0.93 1.09 2jxmB1 ILE 57 HD13 0.03 -0.01 0.03 -0.04 0.88 0.89 2jxmB1 GLN 58 H 0.03 0.09 0.20 -0.55 8.47 8.25 2jxmB1 GLN 58 HA 0.04 0.17 0.73 -0.75 4.36 4.55 2jxmB1 GLN 58 HB2 0.02 -0.03 0.05 -0.04 2.15 2.15 2jxmB1 GLN 58 HB3 0.02 -0.04 0.09 -0.04 2.02 2.05 2jxmB1 GLN 58 HG2 0.04 0.01 -0.20 -0.04 2.40 2.21 2jxmB1 GLN 58 HG3 0.03 0.07 -0.07 -0.04 2.39 2.38 2jxmB1 GLN 58 HE21 0.03 0.13 -0.03 -0.04 6.97 7.06 2jxmB1 GLN 58 HE22 0.02 -0.05 -0.02 -0.04 7.69 7.60 2jxmB1 GLN 59 H 0.01 0.63 0.33 -0.55 8.47 8.90 2jxmB1 GLN 59 HA 0.01 0.19 0.81 -0.75 4.36 4.61 2jxmB1 GLN 59 HB2 -0.02 -0.01 -0.06 -0.04 2.15 2.01 2jxmB1 GLN 59 HB3 -0.00 0.05 -0.08 -0.04 2.02 1.95 2jxmB1 GLN 59 HG2 0.01 0.42 -0.08 -0.04 2.40 2.71 2jxmB1 GLN 59 HG3 0.01 -0.07 0.16 -0.04 2.39 2.44 2jxmB1 GLN 59 HE21 0.02 0.17 -0.01 -0.04 6.97 7.11 2jxmB1 GLN 59 HE22 0.02 -0.32 0.22 -0.04 7.69 7.57 2jxmB1 VAL 60 H 0.01 0.15 0.12 -0.55 8.24 7.96 2jxmB1 VAL 60 HA -0.00 0.15 0.46 -0.75 4.13 3.99 2jxmB1 VAL 60 HB 0.01 -0.08 0.05 -0.04 2.12 2.06 2jxmB1 VAL 60 HG13 -0.01 0.01 -0.23 -0.04 0.97 0.70 2jxmB1 VAL 60 HG23 -0.01 0.03 -0.04 -0.04 0.95 0.90 2jxmB1 GLN 61 H -0.01 0.63 0.12 -0.55 8.47 8.67 2jxmB1 GLN 61 HA 0.02 0.20 0.82 -0.75 4.36 4.65 2jxmB1 GLN 61 HB2 0.02 -0.22 0.16 -0.04 2.15 2.07 2jxmB1 GLN 61 HB3 0.02 0.09 -0.05 -0.04 2.02 2.03 2jxmB1 GLN 61 HG2 -0.00 0.84 0.10 -0.04 2.40 3.30 2jxmB1 GLN 61 HG3 -0.00 -0.37 -0.09 -0.04 2.39 1.89 2jxmB1 GLN 61 HE21 0.01 0.04 -0.15 -0.04 6.97 6.83 2jxmB1 GLN 61 HE22 -0.00 -0.15 -0.21 -0.04 7.69 7.29 2jxmB1 ALA 62 H 0.03 0.15 0.13 -0.55 8.40 8.16 2jxmB1 ALA 62 HA 0.05 0.11 0.29 -0.75 4.34 4.03 2jxmB1 ALA 62 HB3 0.04 0.01 0.08 -0.04 1.41 1.50 2jxmB1 ASP 63 H 0.00 0.02 -0.18 -0.55 8.40 7.69 2jxmB1 ASP 63 HA -0.03 0.17 0.60 -0.75 4.63 4.62 2jxmB1 ASP 63 HB2 -0.01 -0.05 0.05 -0.04 2.71 2.66 2jxmB1 ASP 63 HB3 -0.02 0.04 0.04 -0.04 2.70 2.71 2jxmB1 GLY 64 H -0.04 0.20 -0.56 -0.55 8.43 7.49 2jxmB1 GLY 64 HA2 -0.09 0.17 0.08 -0.51 4.01 3.66 2jxmB1 GLY 64 HA3 -0.17 0.13 0.58 -0.51 4.01 4.04 2jxmB1 SER 65 H -0.04 -0.09 -0.30 -0.55 8.46 7.48 2jxmB1 SER 65 HA -0.03 0.16 0.51 -0.75 4.49 4.37 2jxmB1 SER 65 HB2 -0.01 -0.14 0.01 -0.04 3.95 3.76 2jxmB1 SER 65 HB3 -0.01 0.15 0.06 -0.04 3.93 4.09 2jxmB1 PRO 66 HA 0.00 0.41 0.79 -0.51 4.44 5.13 2jxmB1 PRO 66 HB2 0.01 -0.01 -0.07 -0.04 2.28 2.16 2jxmB1 PRO 66 HB3 0.00 0.06 -0.01 -0.04 2.02 2.04 2jxmB1 PRO 66 HG2 0.00 0.00 0.07 -0.04 2.03 2.06 2jxmB1 PRO 66 HG3 -0.01 0.08 0.05 -0.04 2.03 2.11 2jxmB1 PRO 66 HD2 -0.00 0.06 0.22 -0.04 3.68 3.91 2jxmB1 PRO 66 HD3 -0.02 0.16 0.23 -0.04 3.65 3.99 2jxmB1 SER 67 H 0.01 0.56 0.35 -0.55 8.46 8.84 2jxmB1 SER 67 HA 0.02 0.08 0.53 -0.75 4.49 4.37 2jxmB1 SER 67 HB2 0.03 -0.15 0.17 -0.04 3.95 3.95 2jxmB1 SER 67 HB3 0.02 0.09 -0.15 -0.04 3.93 3.84 2jxmB1 GLY 68 H 0.03 0.07 0.15 -0.55 8.43 8.14 2jxmB1 GLY 68 HA2 0.05 0.19 0.53 -0.51 4.01 4.27 2jxmB1 GLY 68 HA3 0.05 -0.00 0.37 -0.51 4.01 3.92 2jxmB1 LEU 69 H 0.03 0.16 0.22 -0.55 8.37 8.24 2jxmB1 LEU 69 HA -0.04 0.15 0.86 -0.75 4.35 4.56 2jxmB1 LEU 69 HB2 -0.48 0.02 0.08 -0.04 1.64 1.22 2jxmB1 LEU 69 HB3 -0.34 0.04 0.03 -0.04 1.64 1.33 2jxmB1 LEU 69 HG -0.12 -0.07 -0.02 -0.04 1.64 1.39 2jxmB1 LEU 69 HD13 -0.05 0.03 -0.05 -0.04 0.93 0.81 2jxmB1 LEU 69 HD23 -0.40 0.01 -0.21 -0.04 0.89 0.25 2jxmB1 ASN 70 H -0.02 0.13 0.26 -0.55 8.53 8.35 2jxmB1 ASN 70 HA 0.04 0.10 1.10 -0.75 4.76 5.24 2jxmB1 ASN 70 HB2 0.06 -0.04 0.05 -0.04 2.88 2.91 2jxmB1 ASN 70 HB3 0.02 0.05 0.04 -0.04 2.79 2.85 2jxmB1 ASN 70 HD21 0.10 -0.01 -0.15 -0.04 7.03 6.92 2jxmB1 ASN 70 HD22 0.10 0.03 -0.20 -0.04 7.74 7.63 2jxmB1 VAL 71 H -0.00 0.61 0.39 -0.55 8.24 8.68 2jxmB1 VAL 71 HA -0.05 0.32 1.18 -0.75 4.13 4.82 2jxmB1 VAL 71 HB 0.01 0.11 0.17 -0.04 2.12 2.37 2jxmB1 VAL 71 HG13 0.08 -0.02 -0.23 -0.04 0.97 0.76 2jxmB1 VAL 71 HG23 0.01 -0.04 -0.13 -0.04 0.95 0.75 2jxmB1 GLY 72 H -0.04 0.70 0.43 -0.55 8.43 8.97 2jxmB1 GLY 72 HA2 -0.09 0.06 0.45 -0.51 4.01 3.92 2jxmB1 GLY 72 HA3 -0.13 0.01 0.45 -0.51 4.01 3.83 2jxmB1 ALA 73 H -0.05 0.59 0.42 -0.55 8.40 8.82 2jxmB1 ALA 73 HA 0.07 0.13 0.84 -0.75 4.34 4.62 2jxmB1 ALA 73 HB3 0.08 0.01 -0.01 -0.04 1.41 1.46 2jxmB1 VAL 74 H 0.09 0.71 0.44 -0.55 8.24 8.93 2jxmB1 VAL 74 HA -0.03 0.35 1.05 -0.75 4.13 4.75 2jxmB1 VAL 74 HB 0.05 -0.02 0.05 -0.04 2.12 2.15 2jxmB1 VAL 74 HG13 0.09 -0.06 0.15 -0.04 0.97 1.12 2jxmB1 VAL 74 HG23 -0.00 0.00 -0.16 -0.04 0.95 0.75 2jxmB1 LEU 75 H -0.10 0.87 0.30 -0.55 8.37 8.89 2jxmB1 LEU 75 HA 0.02 0.20 1.15 -0.75 4.35 4.97 2jxmB1 LEU 75 HB2 0.01 -0.03 -0.09 -0.04 1.64 1.49 2jxmB1 LEU 75 HB3 -0.27 -0.01 0.13 -0.04 1.64 1.44 2jxmB1 LEU 75 HG -0.02 0.02 -0.38 -0.04 1.64 1.22 2jxmB1 LEU 75 HD13 0.08 -0.00 -0.17 -0.04 0.93 0.80 2jxmB1 LEU 75 HD23 0.19 -0.01 -0.15 -0.04 0.89 0.88 2jxmB1 MET 76 H 0.02 0.87 0.31 -0.55 8.47 9.13 2jxmB1 MET 76 HA -0.03 0.14 0.97 -0.75 4.52 4.85 2jxmB1 MET 76 HB2 0.12 -0.09 0.23 -0.04 2.15 2.37 2jxmB1 MET 76 HB3 0.04 0.06 -0.00 -0.04 2.03 2.09 2jxmB1 MET 76 HG2 -0.06 -0.00 -0.10 -0.04 2.63 2.43 2jxmB1 MET 76 HG3 0.00 0.01 -0.17 -0.04 2.56 2.36 2jxmB1 MET 76 HE3 -0.07 0.00 -0.06 -0.04 2.10 1.93 2jxmB1 LEU 77 H -0.04 0.61 0.29 -0.55 8.37 8.69 2jxmB1 LEU 77 HA -0.16 0.07 0.77 -0.75 4.35 4.28 2jxmB1 LEU 77 HB2 0.01 0.14 0.06 -0.04 1.64 1.81 2jxmB1 LEU 77 HB3 -0.19 -0.02 0.06 -0.04 1.64 1.45 2jxmB1 LEU 77 HG -0.05 0.03 -0.17 -0.04 1.64 1.41 2jxmB1 LEU 77 HD13 0.05 -0.02 -0.21 -0.04 0.93 0.71 2jxmB1 LEU 77 HD23 -0.04 -0.02 -0.19 -0.04 0.89 0.61 2jxmB1 PRO 78 HA -0.10 0.08 0.49 -0.51 4.44 4.41 2jxmB1 PRO 78 HB2 -0.14 0.08 -0.01 -0.04 2.28 2.16 2jxmB1 PRO 78 HB3 -0.32 -0.04 0.13 -0.04 2.02 1.76 2jxmB1 PRO 78 HG2 -0.51 -0.00 -0.06 -0.04 2.03 1.41 2jxmB1 PRO 78 HG3 -0.18 0.22 -0.02 -0.04 2.03 2.01 2jxmB1 PRO 78 HD2 -0.91 0.08 0.12 -0.04 3.68 2.93 2jxmB1 PRO 78 HD3 -0.30 0.22 0.14 -0.04 3.65 3.67 2jxmB1 GLU 79 H -0.07 0.09 0.16 -0.55 8.60 8.22 2jxmB1 GLU 79 HA 0.02 0.04 0.39 -0.75 4.29 3.98 2jxmB1 GLU 79 HB2 -0.07 0.01 0.11 -0.04 2.09 2.10 2jxmB1 GLU 79 HB3 -0.04 -0.00 -0.06 -0.04 1.99 1.85 2jxmB1 GLU 79 HG2 -0.02 0.01 0.09 -0.04 2.34 2.37 2jxmB1 GLU 79 HG3 -0.02 0.03 0.05 -0.04 2.34 2.36 2jxmB1 GLY 80 H 0.01 0.14 0.14 -0.55 8.43 8.18 2jxmB1 GLY 80 HA2 -0.07 -0.05 0.29 -0.51 4.01 3.67 2jxmB1 GLY 80 HA3 -0.14 0.08 0.44 -0.51 4.01 3.87 2jxmB1 PHE 81 H 0.30 0.38 -0.58 -0.55 8.34 7.88 2jxmB1 PHE 81 HA 0.00 0.20 0.57 -0.75 4.62 4.64 2jxmB1 PHE 81 HB2 -0.01 0.10 -0.01 -0.04 3.15 3.18 2jxmB1 PHE 81 HB3 0.03 -0.01 -0.08 -0.04 3.06 2.96 2jxmB1 PHE 81 HD2 0.09 0.10 -0.33 -0.04 7.28 7.10 2jxmB1 PHE 81 HE2 -0.01 -0.02 -0.11 -0.04 7.38 7.20 2jxmB1 PHE 81 HZ 0.09 -0.04 -0.09 -0.04 7.32 7.23 2jxmB1 LYS 82 H 0.07 0.58 0.27 -0.55 8.42 8.77 2jxmB1 LYS 82 HA 0.02 0.23 0.56 -0.75 4.32 4.37 2jxmB1 LYS 82 HB2 -0.02 -0.05 0.09 -0.04 1.87 1.85 2jxmB1 LYS 82 HB3 -0.01 -0.03 -0.26 -0.04 1.79 1.45 2jxmB1 LYS 82 HG2 -0.03 0.02 -0.12 -0.04 1.46 1.29 2jxmB1 LYS 82 HG3 -0.03 0.08 -0.38 -0.04 1.46 1.08 2jxmB1 LYS 82 HD2 -0.03 -0.10 -0.07 -0.04 1.69 1.44 2jxmB1 LYS 82 HD3 -0.03 0.11 -0.05 -0.04 1.68 1.68 2jxmB1 LYS 82 HE2 -0.01 -0.07 -0.04 -0.04 2.99 2.83 2jxmB1 LYS 82 HE3 -0.01 0.01 -0.07 -0.04 2.99 2.88 2jxmB1 LEU 83 H -0.04 0.17 0.11 -0.55 8.37 8.06 2jxmB1 LEU 83 HA -0.07 0.14 0.62 -0.75 4.35 4.30 2jxmB1 LEU 83 HB2 -0.09 -0.02 0.08 -0.04 1.64 1.57 2jxmB1 LEU 83 HB3 -0.08 -0.04 0.00 -0.04 1.64 1.48 2jxmB1 LEU 83 HG -0.05 0.07 0.03 -0.04 1.64 1.66 2jxmB1 LEU 83 HD13 -0.01 -0.03 0.10 -0.04 0.93 0.95 2jxmB1 LEU 83 HD23 -0.05 -0.01 0.03 -0.04 0.89 0.82 2jxmB1 ALA 84 H -0.07 0.54 0.14 -0.55 8.40 8.47 2jxmB1 ALA 84 HA -0.07 0.11 0.37 -0.75 4.34 3.99 2jxmB1 ALA 84 HB3 -0.09 -0.00 -0.26 -0.04 1.41 1.02 2jxmB1 PRO 85 HA -0.22 0.22 0.57 -0.51 4.44 4.50 2jxmB1 PRO 85 HB2 -0.01 -0.17 0.01 -0.04 2.28 2.07 2jxmB1 PRO 85 HB3 -0.02 0.10 0.09 -0.04 2.02 2.15 2jxmB1 PRO 85 HG2 -0.04 -0.08 0.06 -0.04 2.03 1.92 2jxmB1 PRO 85 HG3 -0.03 0.09 0.04 -0.04 2.03 2.09 2jxmB1 PRO 85 HD2 -0.06 0.08 0.17 -0.04 3.68 3.83 2jxmB1 PRO 85 HD3 -0.06 0.36 0.10 -0.04 3.65 4.00 2jxmB1 PRO 86 HA -0.93 0.12 0.28 -0.51 4.44 3.41 2jxmB1 PRO 86 HB2 -0.09 0.06 -0.04 -0.04 2.28 2.17 2jxmB1 PRO 86 HB3 0.08 0.01 0.13 -0.04 2.02 2.20 2jxmB1 PRO 86 HG2 0.14 0.00 0.06 -0.04 2.03 2.19 2jxmB1 PRO 86 HG3 0.65 0.08 0.08 -0.04 2.03 2.80 2jxmB1 PRO 86 HD2 0.09 0.07 0.13 -0.04 3.68 3.93 2jxmB1 PRO 86 HD3 0.03 0.23 0.23 -0.04 3.65 4.10 2jxmB1 GLU 87 H -0.03 0.10 -0.29 -0.55 8.60 7.83 2jxmB1 GLU 87 HA -0.04 0.08 0.28 -0.75 4.29 3.85 2jxmB1 GLU 87 HB2 -0.01 -0.00 -0.05 -0.04 2.09 1.98 2jxmB1 GLU 87 HB3 -0.01 0.02 -0.03 -0.04 1.99 1.93 2jxmB1 GLU 87 HG2 0.02 0.02 0.01 -0.04 2.34 2.34 2jxmB1 GLU 87 HG3 0.05 -0.05 0.03 -0.04 2.34 2.32 2jxmB1 ARG 88 H -0.08 0.13 -0.46 -0.55 8.46 7.50 2jxmB1 ARG 88 HA -0.04 0.03 0.41 -0.75 4.34 3.98 2jxmB1 ARG 88 HB2 -0.08 0.21 -0.03 -0.04 1.90 1.96 2jxmB1 ARG 88 HB3 -0.04 -0.05 -0.07 -0.04 1.80 1.60 2jxmB1 ARG 88 HG2 -0.04 -0.11 -0.03 -0.04 1.67 1.45 2jxmB1 ARG 88 HG3 -0.04 0.04 -0.02 -0.04 1.67 1.61 2jxmB1 ARG 88 HD2 -0.02 0.02 -0.02 -0.04 3.22 3.16 2jxmB1 ARG 88 HD3 -0.02 -0.03 -0.09 -0.04 3.22 3.03 2jxmB1 VAL 89 H -0.16 0.30 -0.41 -0.55 8.24 7.42 2jxmB1 VAL 89 HA -0.07 -0.04 0.46 -0.75 4.13 3.73 2jxmB1 VAL 89 HB -0.22 0.09 0.07 -0.04 2.12 2.02 2jxmB1 VAL 89 HG13 -0.05 0.03 -0.25 -0.04 0.97 0.66 2jxmB1 VAL 89 HG23 -0.19 -0.01 -0.15 -0.04 0.95 0.56 2jxmB1 ASP 90 H -0.02 0.08 0.17 -0.55 8.40 8.08 2jxmB1 ASP 90 HA -0.02 0.21 0.44 -0.75 4.63 4.50 2jxmB1 ASP 90 HB2 0.00 -0.15 0.17 -0.04 2.71 2.69 2jxmB1 ASP 90 HB3 -0.00 0.13 0.14 -0.04 2.70 2.92 2jxmB1 GLU 91 H -0.00 0.14 0.18 -0.55 8.60 8.37 2jxmB1 GLU 91 HA -0.00 0.16 0.28 -0.75 4.29 3.97 2jxmB1 GLU 91 HB2 0.00 -0.05 0.15 -0.04 2.09 2.15 2jxmB1 GLU 91 HB3 0.01 0.04 0.04 -0.04 1.99 2.03 2jxmB1 GLU 91 HG2 -0.00 -0.01 0.12 -0.04 2.34 2.41 2jxmB1 GLU 91 HG3 0.00 0.02 0.05 -0.04 2.34 2.37 2jxmB1 GLU 92 H 0.01 0.08 -0.05 -0.55 8.60 8.09 2jxmB1 GLU 92 HA 0.01 0.09 0.28 -0.75 4.29 3.92 2jxmB1 GLU 92 HB2 0.01 -0.01 0.09 -0.04 2.09 2.15 2jxmB1 GLU 92 HB3 0.01 -0.02 0.02 -0.04 1.99 1.96 2jxmB1 GLU 92 HG2 0.01 0.03 -0.16 -0.04 2.34 2.18 2jxmB1 GLU 92 HG3 0.01 0.00 0.02 -0.04 2.34 2.34 2jxmB1 LEU 93 H 0.01 0.03 -0.45 -0.55 8.37 7.42 2jxmB1 LEU 93 HA 0.02 0.05 0.33 -0.75 4.35 4.00 2jxmB1 LEU 93 HB2 0.00 0.09 -0.02 -0.04 1.64 1.67 2jxmB1 LEU 93 HB3 0.01 0.03 -0.10 -0.04 1.64 1.54 2jxmB1 LEU 93 HG 0.02 0.02 -0.05 -0.04 1.64 1.59 2jxmB1 LEU 93 HD13 0.02 -0.03 -0.06 -0.04 0.93 0.82 2jxmB1 LEU 93 HD23 0.03 0.01 -0.06 -0.04 0.89 0.83 2jxmB1 MET 94 H 0.01 0.36 -0.29 -0.55 8.47 8.01 2jxmB1 MET 94 HA 0.04 0.03 0.11 -0.75 4.52 3.94 2jxmB1 MET 94 HB2 0.04 0.01 0.06 -0.04 2.15 2.21 2jxmB1 MET 94 HB3 0.08 -0.04 -0.01 -0.04 2.03 2.02 2jxmB1 MET 94 HG2 -0.08 -0.03 -0.08 -0.04 2.63 2.41 2jxmB1 MET 94 HG3 -0.02 0.17 -0.14 -0.04 2.56 2.53 2jxmB1 MET 94 HE3 0.02 -0.03 0.01 -0.04 2.10 2.05 2jxmB1 GLU 95 H 0.04 0.19 -0.24 -0.55 8.60 8.05 2jxmB1 GLU 95 HA 0.07 0.09 0.51 -0.75 4.29 4.21 2jxmB1 GLU 95 HB2 0.03 0.04 0.04 -0.04 2.09 2.16 2jxmB1 GLU 95 HB3 0.03 -0.01 0.03 -0.04 1.99 2.00 2jxmB1 GLU 95 HG2 0.04 0.01 0.03 -0.04 2.34 2.37 2jxmB1 GLU 95 HG3 0.03 -0.03 0.02 -0.04 2.34 2.32 2jxmB1 GLU 96 H 0.04 0.20 -0.31 -0.55 8.60 7.98 2jxmB1 GLU 96 HA 0.02 -0.00 0.38 -0.75 4.29 3.94 2jxmB1 GLU 96 HB2 0.02 0.12 0.08 -0.04 2.09 2.27 2jxmB1 GLU 96 HB3 0.02 -0.07 -0.01 -0.04 1.99 1.89 2jxmB1 GLU 96 HG2 0.01 -0.03 -0.01 -0.04 2.34 2.28 2jxmB1 GLU 96 HG3 0.02 0.06 0.02 -0.04 2.34 2.40 2jxmB1 VAL 97 H 0.07 0.29 -0.39 -0.55 8.24 7.66 2jxmB1 VAL 97 HA 0.03 0.05 0.65 -0.75 4.13 4.10 2jxmB1 VAL 97 HB 0.12 0.04 -0.02 -0.04 2.12 2.22 2jxmB1 VAL 97 HG13 0.09 0.07 -0.04 -0.04 0.97 1.05 2jxmB1 VAL 97 HG23 0.03 -0.03 -0.25 -0.04 0.95 0.65 2jxmB1 GLY 98 H 0.06 0.48 0.26 -0.55 8.43 8.68 2jxmB1 GLY 98 HA2 0.11 0.03 0.42 -0.51 4.01 4.06 2jxmB1 GLY 98 HA3 0.10 0.02 0.32 -0.51 4.01 3.94 2jxmB1 ASP 99 H 0.11 0.09 0.14 -0.55 8.40 8.20 2jxmB1 ASP 99 HA -0.07 0.09 0.50 -0.75 4.63 4.39 2jxmB1 ASP 99 HB2 0.15 -0.03 0.19 -0.04 2.71 2.97 2jxmB1 ASP 99 HB3 -0.10 -0.09 0.07 -0.04 2.70 2.53 2jxmB1 PHE 100 H -0.30 0.13 0.27 -0.55 8.34 7.89 2jxmB1 PHE 100 HA 0.03 0.12 0.14 -0.75 4.62 4.15 2jxmB1 PHE 100 HB2 -0.12 0.13 -0.02 -0.04 3.15 3.11 2jxmB1 PHE 100 HB3 -0.01 0.06 0.10 -0.04 3.06 3.17 2jxmB1 PHE 100 HD2 -0.08 0.17 0.06 -0.04 7.28 7.38 2jxmB1 PHE 100 HE2 0.34 0.02 0.06 -0.04 7.38 7.76 2jxmB1 PHE 100 HZ 0.14 0.00 0.04 -0.04 7.32 7.46 2jxmB1 TYR 101 H -0.93 -0.02 -0.10 -0.55 8.29 6.69 2jxmB1 TYR 101 HA 0.10 0.20 0.28 -0.75 4.56 4.39 2jxmB1 TYR 101 HB2 -0.13 -0.12 0.16 -0.04 3.06 2.92 2jxmB1 TYR 101 HB3 0.03 0.08 -0.04 -0.04 2.98 3.01 2jxmB1 TYR 101 HD2 0.33 0.01 0.05 -0.04 7.15 7.50 2jxmB1 TYR 101 HE2 0.18 -0.03 0.05 -0.04 6.85 7.01 2jxmB1 TYR 102 H 0.07 -0.05 -0.16 -0.55 8.29 7.60 2jxmB1 TYR 102 HA 0.04 0.07 0.09 -0.75 4.56 4.00 2jxmB1 TYR 102 HB2 -0.02 -0.04 0.07 -0.04 3.06 3.03 2jxmB1 TYR 102 HB3 -0.05 -0.06 0.10 -0.04 2.98 2.93 2jxmB1 TYR 102 HD2 0.01 -0.03 -0.00 -0.04 7.15 7.09 2jxmB1 TYR 102 HE2 0.04 -0.02 -0.02 -0.04 6.85 6.81 2jxmB1 LEU 103 H -0.06 0.37 -0.11 -0.55 8.37 8.01 2jxmB1 LEU 103 HA -0.63 -0.02 0.34 -0.75 4.35 3.28 2jxmB1 LEU 103 HB2 -0.02 0.13 -0.01 -0.04 1.64 1.70 2jxmB1 LEU 103 HB3 -0.12 -0.08 0.04 -0.04 1.64 1.43 2jxmB1 LEU 103 HG 0.05 -0.00 0.09 -0.04 1.64 1.74 2jxmB1 LEU 103 HD13 0.08 -0.05 0.04 -0.04 0.93 0.95 2jxmB1 LEU 103 HD23 -0.21 -0.01 -0.00 -0.04 0.89 0.63 2jxmB1 VAL 104 H -0.07 0.34 -0.27 -0.55 8.24 7.69 2jxmB1 VAL 104 HA -0.13 0.20 0.71 -0.75 4.13 4.16 2jxmB1 VAL 104 HB -0.05 0.18 0.16 -0.04 2.12 2.37 2jxmB1 VAL 104 HG13 -0.14 -0.01 -0.27 -0.04 0.97 0.51 2jxmB1 VAL 104 HG23 -0.05 -0.02 -0.11 -0.04 0.95 0.73 2jxmB1 THR 105 H -0.13 0.55 0.42 -0.55 8.28 8.57 2jxmB1 THR 105 HA -0.03 0.18 0.98 -0.75 4.39 4.76 2jxmB1 THR 105 HB -0.05 0.01 -0.06 -0.04 4.32 4.18 2jxmB1 THR 105 HG23 -0.16 0.04 -0.03 -0.04 1.22 1.03 2jxmB1 PRO 106 HA -0.01 0.28 0.75 -0.51 4.44 4.95 2jxmB1 PRO 106 HB2 0.02 -0.04 -0.11 -0.04 2.28 2.10 2jxmB1 PRO 106 HB3 0.02 0.02 0.06 -0.04 2.02 2.07 2jxmB1 PRO 106 HG2 0.01 -0.03 0.04 -0.04 2.03 2.02 2jxmB1 PRO 106 HG3 -0.01 0.07 0.02 -0.04 2.03 2.07 2jxmB1 PRO 106 HD2 0.01 0.07 0.22 -0.04 3.68 3.93 2jxmB1 PRO 106 HD3 -0.02 0.25 0.01 -0.04 3.65 3.86 2jxmB1 TYR 107 H 0.12 0.59 0.30 -0.55 8.29 8.75 2jxmB1 TYR 107 HA -0.03 0.05 0.33 -0.75 4.56 4.15 2jxmB1 TYR 107 HB2 -0.03 0.08 0.12 -0.04 3.06 3.19 2jxmB1 TYR 107 HB3 -0.00 -0.12 0.12 -0.04 2.98 2.94 2jxmB1 TYR 107 HD2 -0.01 -0.05 -0.11 -0.04 7.15 6.94 2jxmB1 TYR 107 HE2 0.03 0.07 -0.03 -0.04 6.85 6.88 2jxmB1 SER 108 H 0.13 0.22 -0.08 -0.55 8.46 8.19 2jxmB1 SER 108 HA 0.03 0.23 0.45 -0.75 4.49 4.45 2jxmB1 SER 108 HB2 0.14 -0.13 -0.03 -0.04 3.95 3.88 2jxmB1 SER 108 HB3 0.08 -0.16 0.16 -0.04 3.93 3.96 2jxmB1 GLU 109 H 0.04 0.21 0.13 -0.55 8.60 8.43 2jxmB1 GLU 109 HA 0.03 0.15 0.34 -0.75 4.29 4.06 2jxmB1 GLU 109 HB2 0.03 -0.06 0.13 -0.04 2.09 2.15 2jxmB1 GLU 109 HB3 0.02 0.04 0.01 -0.04 1.99 2.03 2jxmB1 GLU 109 HG2 0.03 0.00 0.07 -0.04 2.34 2.40 2jxmB1 GLU 109 HG3 0.02 0.01 0.05 -0.04 2.34 2.38 2jxmB1 THR 110 H 0.04 0.07 -0.09 -0.55 8.28 7.76 2jxmB1 THR 110 HA 0.02 0.13 0.49 -0.75 4.39 4.28 2jxmB1 THR 110 HB 0.03 -0.00 0.08 -0.04 4.32 4.38 2jxmB1 THR 110 HG23 0.05 0.03 -0.13 -0.04 1.22 1.13 2jxmB1 ASP 111 H 0.06 -0.01 -0.55 -0.55 8.40 7.35 2jxmB1 ASP 111 HA 0.03 0.10 0.50 -0.75 4.63 4.50 2jxmB1 ASP 111 HB2 0.16 -0.12 0.09 -0.04 2.71 2.80 2jxmB1 ASP 111 HB3 0.12 0.02 0.28 -0.04 2.70 3.08 2jxmB1 GLU 112 H 0.03 0.28 -0.43 -0.55 8.60 7.93 2jxmB1 GLU 112 HA 0.02 0.05 0.39 -0.75 4.29 3.99 2jxmB1 GLU 112 HB2 0.01 0.00 -0.00 -0.04 2.09 2.06 2jxmB1 GLU 112 HB3 0.00 -0.01 0.06 -0.04 1.99 2.00 2jxmB1 GLU 112 HG2 0.01 -0.03 0.07 -0.04 2.34 2.35 2jxmB1 GLU 112 HG3 0.02 0.18 0.06 -0.04 2.34 2.55 2jxmB1 ASN 113 H 0.02 -0.03 -0.44 -0.55 8.53 7.54 2jxmB1 ASN 113 HA 0.03 0.30 0.57 -0.75 4.76 4.90 2jxmB1 ASN 113 HB2 0.04 0.12 -0.13 -0.04 2.88 2.87 2jxmB1 ASN 113 HB3 0.05 -0.10 0.03 -0.04 2.79 2.73 2jxmB1 ASN 113 HD21 -0.00 0.51 -0.12 -0.04 7.03 7.37 2jxmB1 ASN 113 HD22 -0.01 -0.11 -0.09 -0.04 7.74 7.50 2jxmB1 ILE 114 H 0.01 0.52 -0.16 -0.55 8.25 8.07 2jxmB1 ILE 114 HA -0.04 0.22 1.09 -0.75 4.18 4.70 2jxmB1 ILE 114 HB 0.01 -0.03 0.25 -0.04 1.89 2.09 2jxmB1 ILE 114 HG12 -0.19 -0.04 0.01 -0.04 1.49 1.23 2jxmB1 ILE 114 HG13 -0.07 0.02 -0.01 -0.04 1.21 1.11 2jxmB1 ILE 114 HG23 -0.03 -0.01 -0.17 -0.04 0.93 0.68 2jxmB1 ILE 114 HD13 -0.04 0.01 -0.05 -0.04 0.88 0.77 2jxmB1 LEU 115 H -0.10 0.65 0.31 -0.55 8.37 8.68 2jxmB1 LEU 115 HA -0.11 0.22 0.76 -0.75 4.35 4.47 2jxmB1 LEU 115 HB2 -0.22 0.04 -0.08 -0.04 1.64 1.34 2jxmB1 LEU 115 HB3 -0.39 -0.05 0.11 -0.04 1.64 1.27 2jxmB1 LEU 115 HG -0.27 0.02 -0.06 -0.04 1.64 1.28 2jxmB1 LEU 115 HD13 -0.69 -0.01 -0.10 -0.04 0.93 0.08 2jxmB1 LEU 115 HD23 -0.62 0.04 -0.53 -0.04 0.89 -0.26 2jxmB1 LEU 116 H -0.13 0.74 0.42 -0.55 8.37 8.85 2jxmB1 LEU 116 HA -0.11 0.26 1.16 -0.75 4.35 4.90 2jxmB1 LEU 116 HB2 -0.16 0.10 0.11 -0.04 1.64 1.65 2jxmB1 LEU 116 HB3 -0.24 -0.02 0.04 -0.04 1.64 1.38 2jxmB1 LEU 116 HG 0.07 -0.04 -0.28 -0.04 1.64 1.35 2jxmB1 LEU 116 HD13 -0.21 -0.01 -0.11 -0.04 0.93 0.57 2jxmB1 LEU 116 HD23 0.03 0.02 0.06 -0.04 0.89 0.96 2jxmB1 ALA 117 H -0.12 0.54 0.44 -0.55 8.40 8.70 2jxmB1 ALA 117 HA -0.16 0.39 0.89 -0.75 4.34 4.71 2jxmB1 ALA 117 HB3 0.02 -0.01 -0.05 -0.04 1.41 1.33 2jxmB1 GLY 118 H -0.19 0.22 0.15 -0.55 8.43 8.07 2jxmB1 GLY 118 HA2 -0.17 -0.02 0.06 -0.51 4.01 3.37 2jxmB1 GLY 118 HA3 -0.19 0.16 0.90 -0.51 4.01 4.38 2jxmB1 PRO 119 HA -0.19 0.40 0.59 -0.51 4.44 4.73 2jxmB1 PRO 119 HB2 -0.02 -0.02 -0.06 -0.04 2.28 2.13 2jxmB1 PRO 119 HB3 -0.22 0.03 0.00 -0.04 2.02 1.80 2jxmB1 PRO 119 HG2 -0.06 -0.00 0.08 -0.04 2.03 2.01 2jxmB1 PRO 119 HG3 -2.61 0.02 0.06 -0.04 2.03 -0.54 2jxmB1 PRO 119 HD2 0.05 0.06 0.24 -0.04 3.68 3.99 2jxmB1 PRO 119 HD3 -0.56 0.07 0.37 -0.04 3.65 3.49 2jxmB1 LEU 120 H -0.08 0.60 0.42 -0.55 8.37 8.76 2jxmB1 LEU 120 HA -0.01 0.20 0.89 -0.75 4.35 4.68 2jxmB1 LEU 120 HB2 -0.25 0.02 0.02 -0.04 1.64 1.38 2jxmB1 LEU 120 HB3 -0.40 0.06 0.06 -0.04 1.64 1.32 2jxmB1 LEU 120 HG -0.26 -0.11 -0.21 -0.04 1.64 1.02 2jxmB1 LEU 120 HD13 -0.92 0.00 -0.04 -0.04 0.93 -0.06 2jxmB1 LEU 120 HD23 -0.14 0.05 0.07 -0.04 0.89 0.83 2jxmB1 PRO 121 HA 0.10 0.12 0.72 -0.51 4.44 4.87 2jxmB1 PRO 121 HB2 0.14 -0.14 0.07 -0.04 2.28 2.31 2jxmB1 PRO 121 HB3 0.11 0.07 0.13 -0.04 2.02 2.28 2jxmB1 PRO 121 HG2 0.20 0.04 0.13 -0.04 2.03 2.36 2jxmB1 PRO 121 HG3 0.13 0.08 0.10 -0.04 2.03 2.31 2jxmB1 PRO 121 HD2 0.38 0.13 0.24 -0.04 3.68 4.38 2jxmB1 PRO 121 HD3 0.14 0.21 0.24 -0.04 3.65 4.20 2jxmB1 GLY 122 H 0.12 0.54 0.45 -0.55 8.43 9.00 2jxmB1 GLY 122 HA2 0.21 0.14 0.25 -0.51 4.01 4.10 2jxmB1 GLY 122 HA3 0.28 0.10 0.25 -0.51 4.01 4.13 2jxmB1 GLU 123 H 0.14 0.05 -0.11 -0.55 8.60 8.14 2jxmB1 GLU 123 HA 0.06 0.11 0.36 -0.75 4.29 4.06 2jxmB1 GLU 123 HB2 0.03 0.03 -0.01 -0.04 2.09 2.11 2jxmB1 GLU 123 HB3 0.07 0.01 0.08 -0.04 1.99 2.11 2jxmB1 GLU 123 HG2 0.08 -0.07 0.03 -0.04 2.34 2.33 2jxmB1 GLU 123 HG3 0.05 0.05 -0.14 -0.04 2.34 2.25 2jxmB1 ASP 124 H 0.09 0.03 -0.41 -0.55 8.40 7.56 2jxmB1 ASP 124 HA -0.10 0.05 0.48 -0.75 4.63 4.31 2jxmB1 ASP 124 HB2 0.02 -0.10 0.08 -0.04 2.71 2.67 2jxmB1 ASP 124 HB3 0.00 0.13 0.06 -0.04 2.70 2.85 2jxmB1 TYR 125 H 0.23 0.33 -0.24 -0.55 8.29 8.06 2jxmB1 TYR 125 HA 0.00 0.17 0.87 -0.75 4.56 4.85 2jxmB1 TYR 125 HB2 0.02 0.00 0.03 -0.04 3.06 3.07 2jxmB1 TYR 125 HB3 -0.01 0.04 -0.17 -0.04 2.98 2.80 2jxmB1 TYR 125 HD2 0.01 0.19 0.01 -0.04 7.15 7.31 2jxmB1 TYR 125 HE2 0.04 -0.04 0.03 -0.04 6.85 6.84 2jxmB1 GLN 126 H -0.01 0.25 0.05 -0.55 8.47 8.21 2jxmB1 GLN 126 HA 0.01 0.12 0.53 -0.75 4.36 4.27 2jxmB1 GLN 126 HB2 -0.03 -0.02 0.08 -0.04 2.15 2.14 2jxmB1 GLN 126 HB3 -0.03 -0.05 -0.01 -0.04 2.02 1.90 2jxmB1 GLN 126 HG2 -0.03 0.12 -0.02 -0.04 2.40 2.42 2jxmB1 GLN 126 HG3 -0.04 -0.06 0.02 -0.04 2.39 2.27 2jxmB1 GLN 126 HE21 -0.06 -0.05 0.01 -0.04 6.97 6.83 2jxmB1 GLN 126 HE22 -0.10 -0.02 0.02 -0.04 7.69 7.55 2jxmB1 GLU 127 H 0.02 0.13 -0.01 -0.55 8.60 8.20 2jxmB1 GLU 127 HA -0.02 0.35 0.94 -0.75 4.29 4.80 2jxmB1 GLU 127 HB2 -0.02 -0.05 -0.16 -0.04 2.09 1.82 2jxmB1 GLU 127 HB3 -0.02 -0.02 -0.03 -0.04 1.99 1.88 2jxmB1 GLU 127 HG2 -0.06 -0.02 -0.20 -0.04 2.34 2.02 2jxmB1 GLU 127 HG3 -0.04 0.06 -0.11 -0.04 2.34 2.20 2jxmB1 MET 128 H -0.11 0.75 0.26 -0.55 8.47 8.82 2jxmB1 MET 128 HA -0.02 0.17 0.97 -0.75 4.52 4.88 2jxmB1 MET 128 HB2 -0.37 -0.03 0.10 -0.04 2.15 1.80 2jxmB1 MET 128 HB3 -0.31 0.01 -0.08 -0.04 2.03 1.61 2jxmB1 MET 128 HG2 -0.07 0.00 -0.15 -0.04 2.63 2.37 2jxmB1 MET 128 HG3 -0.03 0.05 -0.29 -0.04 2.56 2.25 2jxmB1 MET 128 HE3 -0.03 0.02 -0.23 -0.04 2.10 1.83 2jxmB1 ILE 129 H -0.11 0.17 0.08 -0.55 8.25 7.85 2jxmB1 ILE 129 HA -0.28 0.35 1.14 -0.75 4.18 4.63 2jxmB1 ILE 129 HB -0.07 -0.01 -0.08 -0.04 1.89 1.69 2jxmB1 ILE 129 HG12 -0.02 -0.04 -0.39 -0.04 1.49 0.99 2jxmB1 ILE 129 HG13 -0.06 0.04 -0.21 -0.04 1.21 0.94 2jxmB1 ILE 129 HG23 -0.00 -0.06 0.27 -0.04 0.93 1.10 2jxmB1 ILE 129 HD13 -0.00 -0.01 -0.20 -0.04 0.88 0.62 2jxmB1 PHE 130 H -0.28 0.74 0.33 -0.55 8.34 8.57 2jxmB1 PHE 130 HA -0.02 0.18 0.71 -0.75 4.62 4.73 2jxmB1 PHE 130 HB2 -0.07 -0.07 0.07 -0.04 3.15 3.04 2jxmB1 PHE 130 HB3 -0.06 0.08 -0.06 -0.04 3.06 2.98 2jxmB1 PHE 130 HD2 -0.04 0.02 -0.16 -0.04 7.28 7.06 2jxmB1 PHE 130 HE2 -0.05 -0.02 -0.20 -0.04 7.38 7.07 2jxmB1 PHE 130 HZ -0.05 -0.03 -0.20 -0.04 7.32 6.99 2jxmB1 PRO 131 HA -0.06 0.10 0.61 -0.51 4.44 4.58 2jxmB1 PRO 131 HB2 -0.04 -0.02 -0.06 -0.04 2.28 2.12 2jxmB1 PRO 131 HB3 0.02 0.02 0.03 -0.04 2.02 2.05 2jxmB1 PRO 131 HG2 0.03 -0.02 0.21 -0.04 2.03 2.21 2jxmB1 PRO 131 HG3 0.16 0.04 0.10 -0.04 2.03 2.29 2jxmB1 PRO 131 HD2 0.16 0.10 0.26 -0.04 3.68 4.16 2jxmB1 PRO 131 HD3 0.14 0.27 0.28 -0.04 3.65 4.30 2jxmB1 ILE 132 H -0.36 0.72 0.40 -0.55 8.25 8.45 2jxmB1 ILE 132 HA -0.15 0.22 1.14 -0.75 4.18 4.64 2jxmB1 ILE 132 HB -1.47 -0.05 -0.02 -0.04 1.89 0.31 2jxmB1 ILE 132 HG12 -0.10 0.05 -0.31 -0.04 1.49 1.09 2jxmB1 ILE 132 HG13 -0.19 -0.00 -0.56 -0.04 1.21 0.42 2jxmB1 ILE 132 HG23 0.09 0.03 -0.28 -0.04 0.93 0.73 2jxmB1 ILE 132 HD13 -0.03 -0.01 -0.19 -0.04 0.88 0.61 2jxmB1 LEU 133 H -0.04 0.84 0.23 -0.55 8.37 8.85 2jxmB1 LEU 133 HA 0.02 0.25 1.05 -0.75 4.35 4.91 2jxmB1 LEU 133 HB2 -0.04 -0.14 -0.10 -0.04 1.64 1.31 2jxmB1 LEU 133 HB3 -0.04 0.03 -0.04 -0.04 1.64 1.56 2jxmB1 LEU 133 HG -0.04 0.30 -0.29 -0.04 1.64 1.57 2jxmB1 LEU 133 HD13 -0.00 -0.04 -0.32 -0.04 0.93 0.52 2jxmB1 LEU 133 HD23 -0.04 -0.04 -0.09 -0.04 0.89 0.68 2jxmB1 SER 134 H 0.12 0.67 0.37 -0.55 8.46 9.07 2jxmB1 SER 134 HA -0.49 0.00 0.51 -0.75 4.49 3.77 2jxmB1 SER 134 HB2 0.02 0.32 0.38 -0.04 3.95 4.63 2jxmB1 SER 134 HB3 -0.23 -0.02 0.09 -0.04 3.93 3.73 2jxmB1 PRO 135 HA -0.20 0.12 0.45 -0.51 4.44 4.30 2jxmB1 PRO 135 HB2 -0.27 -0.07 -0.10 -0.04 2.28 1.79 2jxmB1 PRO 135 HB3 -0.25 0.15 0.03 -0.04 2.02 1.90 2jxmB1 PRO 135 HG2 -0.52 -0.01 -0.10 -0.04 2.03 1.35 2jxmB1 PRO 135 HG3 -0.54 0.12 -0.09 -0.04 2.03 1.49 2jxmB1 PRO 135 HD2 -1.78 0.06 0.11 -0.04 3.68 2.03 2jxmB1 PRO 135 HD3 -1.08 0.22 -0.23 -0.04 3.65 2.51 2jxmB1 ASN 136 H -0.15 0.18 0.04 -0.55 8.53 8.05 2jxmB1 ASN 136 HA -0.12 0.24 0.87 -0.75 4.76 5.00 2jxmB1 ASN 136 HB2 -0.05 0.10 -0.02 -0.04 2.88 2.87 2jxmB1 ASN 136 HB3 -0.07 -0.06 0.18 -0.04 2.79 2.80 2jxmB1 ASN 136 HD21 -0.01 0.01 0.02 -0.04 7.03 7.01 2jxmB1 ASN 136 HD22 0.02 0.04 0.04 -0.04 7.74 7.80 2jxmB1 PRO 137 HA -0.30 0.38 0.45 -0.51 4.44 4.45 2jxmB1 PRO 137 HB2 -0.61 -0.09 -0.02 -0.04 2.28 1.51 2jxmB1 PRO 137 HB3 -0.49 0.43 0.08 -0.04 2.02 1.99 2jxmB1 PRO 137 HG2 -1.60 0.00 -0.28 -0.04 2.03 0.12 2jxmB1 PRO 137 HG3 -0.50 0.08 -0.48 -0.04 2.03 1.10 2jxmB1 PRO 137 HD2 -0.49 0.09 0.08 -0.04 3.68 3.32 2jxmB1 PRO 137 HD3 -0.35 0.21 -0.53 -0.04 3.65 2.95 2jxmB1 ALA 138 H -0.04 0.04 -0.26 -0.55 8.40 7.60 2jxmB1 ALA 138 HA 0.01 0.11 0.34 -0.75 4.34 4.04 2jxmB1 ALA 138 HB3 0.04 -0.00 0.01 -0.04 1.41 1.41 2jxmB1 THR 139 H -0.05 0.02 -0.23 -0.55 8.28 7.46 2jxmB1 THR 139 HA -0.04 0.08 0.57 -0.75 4.39 4.25 2jxmB1 THR 139 HB -0.04 -0.02 0.04 -0.04 4.32 4.27 2jxmB1 THR 139 HG23 -0.02 -0.03 -0.00 -0.04 1.22 1.13 2jxmB1 ASP 140 H -0.13 0.45 -0.08 -0.55 8.40 8.09 2jxmB1 ASP 140 HA -0.09 0.07 0.84 -0.75 4.63 4.70 2jxmB1 ASP 140 HB2 -0.11 -0.01 -0.00 -0.04 2.71 2.54 2jxmB1 ASP 140 HB3 -0.18 0.01 0.01 -0.04 2.70 2.50 2jxmB1 ALA 141 H -0.10 0.16 0.18 -0.55 8.40 8.09 2jxmB1 ALA 141 HA -0.22 0.18 0.38 -0.75 4.34 3.93 2jxmB1 ALA 141 HB3 -0.04 -0.01 0.05 -0.04 1.41 1.37 2jxmB1 GLY 142 H -0.11 -0.00 -0.14 -0.55 8.43 7.62 2jxmB1 GLY 142 HA2 -0.02 0.04 0.29 -0.51 4.01 3.81 2jxmB1 GLY 142 HA3 -0.06 -0.03 0.22 -0.51 4.01 3.62 2jxmB1 VAL 143 H -0.25 0.16 -0.52 -0.55 8.24 7.08 2jxmB1 VAL 143 HA -0.08 0.18 0.96 -0.75 4.13 4.44 2jxmB1 VAL 143 HB -0.18 0.10 -0.08 -0.04 2.12 1.91 2jxmB1 VAL 143 HG13 -0.14 -0.03 -0.29 -0.04 0.97 0.47 2jxmB1 VAL 143 HG23 -0.28 -0.05 -0.25 -0.04 0.95 0.34 2jxmB1 TYR 144 H 0.13 0.19 0.14 -0.55 8.29 8.20 2jxmB1 TYR 144 HA -0.13 0.18 0.89 -0.75 4.56 4.74 2jxmB1 TYR 144 HB2 0.10 -0.00 0.00 -0.04 3.06 3.12 2jxmB1 TYR 144 HB3 0.08 -0.03 0.14 -0.04 2.98 3.13 2jxmB1 TYR 144 HD2 0.04 -0.06 -0.07 -0.04 7.15 7.02 2jxmB1 TYR 144 HE2 0.02 -0.04 -0.05 -0.04 6.85 6.74 2jxmB1 PHE 145 H 0.23 0.07 0.14 -0.55 8.34 8.22 2jxmB1 PHE 145 HA 0.17 0.14 0.62 -0.75 4.62 4.79 2jxmB1 PHE 145 HB2 0.08 -0.08 0.09 -0.04 3.15 3.19 2jxmB1 PHE 145 HB3 0.05 0.18 0.10 -0.04 3.06 3.36 2jxmB1 PHE 145 HD2 0.07 0.07 -0.24 -0.04 7.28 7.14 2jxmB1 PHE 145 HE2 0.02 0.05 -0.01 -0.04 7.38 7.39 2jxmB1 PHE 145 HZ -0.00 -0.11 0.06 -0.04 7.32 7.22 2jxmB1 GLY 146 H 0.19 0.42 0.39 -0.55 8.43 8.88 2jxmB1 GLY 146 HA2 -0.04 -0.02 0.31 -0.51 4.01 3.75 2jxmB1 GLY 146 HA3 -0.17 0.15 0.60 -0.51 4.01 4.08 2jxmB1 LYS 147 H -0.29 0.13 0.20 -0.55 8.42 7.91 2jxmB1 LYS 147 HA -0.21 0.18 0.96 -0.75 4.32 4.49 2jxmB1 LYS 147 HB2 -0.11 -0.05 0.07 -0.04 1.87 1.73 2jxmB1 LYS 147 HB3 -0.15 -0.03 0.11 -0.04 1.79 1.68 2jxmB1 LYS 147 HG2 -0.09 0.04 -0.19 -0.04 1.46 1.18 2jxmB1 LYS 147 HG3 -0.08 0.05 -0.08 -0.04 1.46 1.30 2jxmB1 LYS 147 HD2 -0.06 -0.03 -0.05 -0.04 1.69 1.51 2jxmB1 LYS 147 HD3 -0.05 0.00 -0.07 -0.04 1.68 1.52 2jxmB1 LYS 147 HE2 -0.05 0.04 -0.09 -0.04 2.99 2.86 2jxmB1 LYS 147 HE3 -0.05 -0.04 -0.04 -0.04 2.99 2.82 2jxmB1 TYR 148 H -0.08 0.80 0.48 -0.55 8.29 8.94 2jxmB1 TYR 148 HA -0.02 0.16 1.03 -0.75 4.56 4.97 2jxmB1 TYR 148 HB2 -0.09 0.03 0.03 -0.04 3.06 2.98 2jxmB1 TYR 148 HB3 -0.07 0.02 0.12 -0.04 2.98 3.01 2jxmB1 TYR 148 HD2 0.09 -0.02 0.01 -0.04 7.15 7.19 2jxmB1 TYR 148 HE2 0.09 0.02 -0.02 -0.04 6.85 6.89 2jxmB1 SER 149 H 0.08 0.14 0.21 -0.55 8.46 8.35 2jxmB1 SER 149 HA -0.10 0.28 1.15 -0.75 4.49 5.07 2jxmB1 SER 149 HB2 -0.11 -0.04 0.07 -0.04 3.95 3.83 2jxmB1 SER 149 HB3 -0.26 0.06 0.04 -0.04 3.93 3.72 2jxmB1 ILE 150 H -0.20 0.73 0.41 -0.55 8.25 8.64 2jxmB1 ILE 150 HA -0.25 0.33 1.01 -0.75 4.18 4.51 2jxmB1 ILE 150 HB -0.09 -0.10 -0.01 -0.04 1.89 1.65 2jxmB1 ILE 150 HG12 -0.19 0.05 -0.10 -0.04 1.49 1.20 2jxmB1 ILE 150 HG13 -0.15 -0.08 -0.44 -0.04 1.21 0.50 2jxmB1 ILE 150 HG23 -0.04 0.01 -0.20 -0.04 0.93 0.65 2jxmB1 ILE 150 HD13 -0.03 -0.01 -0.23 -0.04 0.88 0.57 2jxmB1 HIS 151 H -0.10 0.64 0.30 -0.55 8.41 8.70 2jxmB1 HIS 151 HA -0.01 0.19 1.16 -0.75 4.63 5.21 2jxmB1 HIS 151 HB2 -0.02 -0.05 0.09 -0.04 3.26 3.23 2jxmB1 HIS 151 HB3 -0.01 0.04 -0.01 -0.04 3.20 3.17 2jxmB1 HIS 151 HD2 -0.03 0.02 -0.09 -0.04 6.97 6.83 2jxmB1 HIS 151 HE1 -0.00 -0.02 -0.09 -0.04 7.75 7.59 2jxmB1 LEU 152 H 0.06 0.60 0.38 -0.55 8.37 8.86 2jxmB1 LEU 152 HA 0.05 0.26 1.19 -0.75 4.35 5.09 2jxmB1 LEU 152 HB2 0.03 -0.02 -0.08 -0.04 1.64 1.53 2jxmB1 LEU 152 HB3 -0.00 -0.00 0.10 -0.04 1.64 1.69 2jxmB1 LEU 152 HG -0.03 -0.04 -0.38 -0.04 1.64 1.15 2jxmB1 LEU 152 HD13 0.09 0.02 -0.06 -0.04 0.93 0.94 2jxmB1 LEU 152 HD23 -0.01 -0.03 -0.24 -0.04 0.89 0.58 2jxmB1 GLY 153 H 0.06 0.68 0.40 -0.55 8.43 9.01 2jxmB1 GLY 153 HA2 -0.23 0.29 1.02 -0.51 4.01 4.58 2jxmB1 GLY 153 HA3 0.33 -0.09 0.43 -0.51 4.01 4.17 2jxmB1 GLY 154 H -0.73 0.75 0.37 -0.55 8.43 8.27 2jxmB1 GLY 154 HA2 0.02 0.20 1.31 -0.51 4.01 5.03 2jxmB1 GLY 154 HA3 -0.11 0.02 0.32 -0.51 4.01 3.73 2jxmB1 ASN 155 H 0.03 0.72 0.46 -0.55 8.53 9.18 2jxmB1 ASN 155 HA 0.03 0.38 1.24 -0.75 4.76 5.65 2jxmB1 ASN 155 HB2 0.32 -0.08 -0.16 -0.04 2.88 2.92 2jxmB1 ASN 155 HB3 -0.11 -0.06 -0.03 -0.04 2.79 2.55 2jxmB1 ASN 155 HD21 -0.45 0.42 -0.29 -0.04 7.03 6.68 2jxmB1 ASN 155 HD22 -0.36 -0.15 -0.28 -0.04 7.74 6.91 2jxmB1 ARG 156 H -0.05 0.60 0.37 -0.55 8.46 8.83 2jxmB1 ARG 156 HA -0.08 0.22 0.92 -0.75 4.34 4.64 2jxmB1 ARG 156 HB2 -0.34 -0.08 0.02 -0.04 1.90 1.46 2jxmB1 ARG 156 HB3 -0.04 0.09 -0.05 -0.04 1.80 1.75 2jxmB1 ARG 156 HG2 -0.11 -0.17 -0.11 -0.04 1.67 1.23 2jxmB1 ARG 156 HG3 -0.16 0.03 -0.08 -0.04 1.67 1.42 2jxmB1 ARG 156 HD2 -0.02 0.33 0.29 -0.04 3.22 3.78 2jxmB1 ARG 156 HD3 0.01 -0.11 0.00 -0.04 3.22 3.08 2jxmB1 GLY 157 H -0.07 0.46 0.26 -0.55 8.43 8.53 2jxmB1 GLY 157 HA2 -0.03 -0.09 0.45 -0.51 4.01 3.84 2jxmB1 GLY 157 HA3 -0.02 0.10 0.54 -0.51 4.01 4.12 2jxmB1 ARG 158 H 0.05 0.07 0.17 -0.55 8.46 8.20 2jxmB1 ARG 158 HA 0.17 0.02 0.37 -0.75 4.34 4.15 2jxmB1 ARG 158 HB2 0.02 0.04 0.12 -0.04 1.90 2.04 2jxmB1 ARG 158 HB3 0.00 0.06 0.05 -0.04 1.80 1.87 2jxmB1 ARG 158 HG2 0.08 -0.00 0.03 -0.04 1.67 1.74 2jxmB1 ARG 158 HG3 0.06 -0.10 0.09 -0.04 1.67 1.68 2jxmB1 ARG 158 HD2 0.05 -0.10 0.05 -0.04 3.22 3.17 2jxmB1 ARG 158 HD3 0.03 0.36 0.11 -0.04 3.22 3.67 2jxmB1 GLY 159 H -0.08 0.06 0.13 -0.55 8.43 7.99 2jxmB1 GLY 159 HA2 -0.63 0.08 0.41 -0.51 4.01 3.37 2jxmB1 GLY 159 HA3 -0.83 0.06 0.26 -0.51 4.01 2.99 2jxmB1 GLN 160 H -0.31 0.41 0.31 -0.55 8.47 8.34 2jxmB1 GLN 160 HA -0.12 0.10 0.64 -0.75 4.36 4.22 2jxmB1 GLN 160 HB2 -0.14 0.20 0.25 -0.04 2.15 2.42 2jxmB1 GLN 160 HB3 -0.11 -0.06 0.08 -0.04 2.02 1.89 2jxmB1 GLN 160 HG2 -0.06 -0.06 0.13 -0.04 2.40 2.36 2jxmB1 GLN 160 HG3 -0.06 0.20 0.19 -0.04 2.39 2.68 2jxmB1 GLN 160 HE21 -0.01 -0.10 0.03 -0.04 6.97 6.85 2jxmB1 GLN 160 HE22 -0.06 0.12 -0.23 -0.04 7.69 7.48 2jxmB1 VAL 161 H -0.29 0.21 0.13 -0.55 8.24 7.74 2jxmB1 VAL 161 HA -0.08 0.21 1.00 -0.75 4.13 4.50 2jxmB1 VAL 161 HB -0.10 0.01 -0.12 -0.04 2.12 1.86 2jxmB1 VAL 161 HG13 -0.19 0.02 -0.08 -0.04 0.97 0.67 2jxmB1 VAL 161 HG23 -0.04 0.10 -0.18 -0.04 0.95 0.79 2jxmB1 TYR 162 H 0.10 0.49 0.15 -0.55 8.29 8.48 2jxmB1 TYR 162 HA -0.09 0.23 0.71 -0.75 4.56 4.66 2jxmB1 TYR 162 HB2 0.05 0.11 0.12 -0.04 3.06 3.30 2jxmB1 TYR 162 HB3 0.19 -0.18 0.10 -0.04 2.98 3.06 2jxmB1 TYR 162 HD2 0.19 0.10 -0.17 -0.04 7.15 7.22 2jxmB1 TYR 162 HE2 0.05 -0.04 -0.06 -0.04 6.85 6.77 2jxmB1 PRO 163 HA 0.04 0.18 0.47 -0.51 4.44 4.62 2jxmB1 PRO 163 HB2 0.45 0.04 -0.08 -0.04 2.28 2.65 2jxmB1 PRO 163 HB3 0.67 0.09 0.08 -0.04 2.02 2.82 2jxmB1 PRO 163 HG2 0.31 0.02 0.04 -0.04 2.03 2.35 2jxmB1 PRO 163 HG3 -6.95 0.07 0.06 -0.04 2.03 -4.83 2jxmB1 PRO 163 HD2 1.49 0.06 0.21 -0.04 3.68 5.40 2jxmB1 PRO 163 HD3 -2.67 0.23 0.19 -0.04 3.65 1.37 2jxmB1 THR 164 H 0.31 0.02 -0.44 -0.55 8.28 7.62 2jxmB1 THR 164 HA 0.09 0.12 0.47 -0.75 4.39 4.32 2jxmB1 THR 164 HB 0.05 0.03 0.06 -0.04 4.32 4.42 2jxmB1 THR 164 HG23 0.12 -0.08 0.02 -0.04 1.22 1.24 2jxmB1 GLY 165 H 0.12 0.32 -0.34 -0.55 8.43 7.98 2jxmB1 GLY 165 HA2 0.02 0.08 0.26 -0.51 4.01 3.87 2jxmB1 GLY 165 HA3 0.03 0.18 0.78 -0.51 4.01 4.49 2jxmB1 GLU 166 H 0.10 -0.09 -0.20 -0.55 8.60 7.86 2jxmB1 GLU 166 HA 0.04 0.18 0.76 -0.75 4.29 4.52 2jxmB1 GLU 166 HB2 0.06 -0.03 -0.01 -0.04 2.09 2.06 2jxmB1 GLU 166 HB3 0.06 0.05 0.08 -0.04 1.99 2.15 2jxmB1 GLU 166 HG2 0.03 0.05 -0.08 -0.04 2.34 2.30 2jxmB1 GLU 166 HG3 0.04 -0.05 -0.23 -0.04 2.34 2.06 2jxmB1 LEU 167 H 0.04 0.09 0.18 -0.55 8.37 8.13 2jxmB1 LEU 167 HA -0.00 0.17 0.66 -0.75 4.35 4.43 2jxmB1 LEU 167 HB2 -0.14 -0.08 0.12 -0.04 1.64 1.50 2jxmB1 LEU 167 HB3 -0.21 0.16 0.08 -0.04 1.64 1.63 2jxmB1 LEU 167 HG -0.26 0.02 0.06 -0.04 1.64 1.41 2jxmB1 LEU 167 HD13 -0.11 0.01 -0.02 -0.04 0.93 0.77 2jxmB1 LEU 167 HD23 -0.06 -0.01 0.08 -0.04 0.89 0.86 2jxmB1 SER 168 H 0.00 0.80 0.27 -0.55 8.46 8.98 2jxmB1 SER 168 HA 0.39 0.09 0.56 -0.75 4.49 4.78 2jxmB1 SER 168 HB2 0.03 -0.11 0.06 -0.04 3.95 3.89 2jxmB1 SER 168 HB3 -0.24 0.00 -0.23 -0.04 3.93 3.43 2jxmB1 ASN 169 H 0.17 0.14 0.08 -0.55 8.53 8.37 2jxmB1 ASN 169 HA 0.28 0.11 0.56 -0.75 4.76 4.96 2jxmB1 ASN 169 HB2 0.02 0.15 0.04 -0.04 2.88 3.05 2jxmB1 ASN 169 HB3 0.04 -0.02 0.07 -0.04 2.79 2.84 2jxmB1 ASN 169 HD21 -0.01 0.14 0.00 -0.04 7.03 7.12 2jxmB1 ASN 169 HD22 0.05 -0.23 0.03 -0.04 7.74 7.56 2jxmB1 ASN 170 H 0.06 0.03 -0.38 -0.55 8.53 7.70 2jxmB1 ASN 170 HA 0.05 0.18 0.73 -0.75 4.76 4.97 2jxmB1 ASN 170 HB2 0.02 0.03 -0.06 -0.04 2.88 2.83 2jxmB1 ASN 170 HB3 -0.01 0.12 0.00 -0.04 2.79 2.87 2jxmB1 ASN 170 HD21 -0.00 0.03 0.23 -0.04 7.03 7.25 2jxmB1 ASN 170 HD22 0.01 -0.14 0.03 -0.04 7.74 7.59 2jxmB1 ASN 171 H 0.17 0.48 -0.45 -0.55 8.53 8.18 2jxmB1 ASN 171 HA -0.02 0.04 0.70 -0.75 4.76 4.73 2jxmB1 ASN 171 HB2 -0.09 0.02 -0.23 -0.04 2.88 2.54 2jxmB1 ASN 171 HB3 -0.25 0.11 -0.12 -0.04 2.79 2.48 2jxmB1 ASN 171 HD21 -0.08 0.01 0.11 -0.04 7.03 7.03 2jxmB1 ASN 171 HD22 -0.06 0.05 0.23 -0.04 7.74 7.92 2jxmB1 ALA 172 H -0.06 0.09 0.16 -0.55 8.40 8.04 2jxmB1 ALA 172 HA 0.13 0.24 0.73 -0.75 4.34 4.68 2jxmB1 ALA 172 HB3 0.01 -0.01 0.01 -0.04 1.41 1.38 2jxmB1 PHE 173 H 0.28 0.16 0.20 -0.55 8.34 8.43 2jxmB1 PHE 173 HA 0.01 0.22 0.95 -0.75 4.62 5.05 2jxmB1 PHE 173 HB2 0.01 -0.06 0.06 -0.04 3.15 3.12 2jxmB1 PHE 173 HB3 0.02 0.03 -0.05 -0.04 3.06 3.02 2jxmB1 PHE 173 HD2 0.01 0.03 -0.04 -0.04 7.28 7.24 2jxmB1 PHE 173 HE2 0.02 0.03 -0.01 -0.04 7.38 7.38 2jxmB1 PHE 173 HZ 0.03 0.08 -0.15 -0.04 7.32 7.25 2jxmB1 SER 174 H 0.07 0.22 0.12 -0.55 8.46 8.32 2jxmB1 SER 174 HA 0.06 0.12 0.97 -0.75 4.49 4.89 2jxmB1 SER 174 HB2 0.02 0.07 -0.32 -0.04 3.95 3.68 2jxmB1 SER 174 HB3 0.01 -0.01 -0.23 -0.04 3.93 3.66 2jxmB1 ALA 175 H 0.04 0.80 0.10 -0.55 8.40 8.80 2jxmB1 ALA 175 HA 0.05 0.01 0.39 -0.75 4.34 4.03 2jxmB1 ALA 175 HB3 0.03 0.01 -0.02 -0.04 1.41 1.39 2jxmB1 SER 176 H 0.04 0.15 0.19 -0.55 8.46 8.30 2jxmB1 SER 176 HA 0.03 0.12 0.41 -0.75 4.49 4.29 2jxmB1 SER 176 HB2 0.03 -0.04 0.00 -0.04 3.95 3.90 2jxmB1 SER 176 HB3 0.03 0.00 0.05 -0.04 3.93 3.97 2jxmB1 ILE 177 H 0.02 0.14 -0.20 -0.55 8.25 7.67 2jxmB1 ILE 177 HA 0.02 0.13 0.56 -0.75 4.18 4.13 2jxmB1 ILE 177 HB 0.02 0.06 -0.21 -0.04 1.89 1.72 2jxmB1 ILE 177 HG12 0.01 0.23 0.08 -0.04 1.49 1.77 2jxmB1 ILE 177 HG13 0.01 -0.02 0.16 -0.04 1.21 1.32 2jxmB1 ILE 177 HG23 0.02 0.01 -0.26 -0.04 0.93 0.65 2jxmB1 ILE 177 HD13 0.01 -0.02 -0.01 -0.04 0.88 0.82 2jxmB1 ALA 178 H 0.01 0.09 0.11 -0.55 8.40 8.07 2jxmB1 ALA 178 HA 0.01 0.30 0.44 -0.75 4.34 4.34 2jxmB1 ALA 178 HB3 0.01 -0.02 0.14 -0.04 1.41 1.50 2jxmB1 GLY 179 H 0.01 0.63 0.35 -0.55 8.43 8.88 2jxmB1 GLY 179 HA2 0.01 -0.01 0.31 -0.51 4.01 3.81 2jxmB1 GLY 179 HA3 0.01 0.13 0.32 -0.51 4.01 3.96 2jxmB1 THR 180 H 0.01 0.52 0.30 -0.55 8.28 8.56 2jxmB1 THR 180 HA 0.01 0.27 1.07 -0.75 4.39 4.99 2jxmB1 THR 180 HB 0.01 0.04 -0.17 -0.04 4.32 4.16 2jxmB1 THR 180 HG23 0.01 -0.02 -0.17 -0.04 1.22 1.00 2jxmB1 ILE 181 H 0.01 0.64 0.19 -0.55 8.25 8.55 2jxmB1 ILE 181 HA 0.01 0.27 0.70 -0.75 4.18 4.42 2jxmB1 ILE 181 HB 0.01 -0.13 0.29 -0.04 1.89 2.02 2jxmB1 ILE 181 HG12 0.02 -0.01 -0.15 -0.04 1.49 1.31 2jxmB1 ILE 181 HG13 0.01 0.09 -0.04 -0.04 1.21 1.23 2jxmB1 ILE 181 HG23 0.01 -0.01 -0.18 -0.04 0.93 0.71 2jxmB1 ILE 181 HD13 0.01 0.04 -0.13 -0.04 0.88 0.76 2jxmB1 ALA 182 H 0.01 0.44 0.34 -0.55 8.40 8.64 2jxmB1 ALA 182 HA 0.01 0.05 0.55 -0.75 4.34 4.19 2jxmB1 ALA 182 HB3 0.01 0.00 0.02 -0.04 1.41 1.40 2jxmB1 ALA 183 H 0.02 0.30 0.16 -0.55 8.40 8.32 2jxmB1 ALA 183 HA 0.01 0.12 0.50 -0.75 4.34 4.22 2jxmB1 ALA 183 HB3 0.02 0.00 -0.12 -0.04 1.41 1.27 2jxmB1 ILE 184 H 0.02 0.26 0.20 -0.55 8.25 8.18 2jxmB1 ILE 184 HA 0.03 0.35 0.83 -0.75 4.18 4.63 2jxmB1 ILE 184 HB 0.01 0.09 0.09 -0.04 1.89 2.03 2jxmB1 ILE 184 HG12 0.01 -0.11 0.03 -0.04 1.49 1.38 2jxmB1 ILE 184 HG13 0.01 0.00 -0.01 -0.04 1.21 1.17 2jxmB1 ILE 184 HG23 0.01 0.01 -0.16 -0.04 0.93 0.75 2jxmB1 ILE 184 HD13 -0.00 0.02 -0.04 -0.04 0.88 0.82 2jxmB1 GLU 185 H 0.05 0.37 0.28 -0.55 8.60 8.75 2jxmB1 GLU 185 HA 0.05 0.19 0.85 -0.75 4.29 4.63 2jxmB1 GLU 185 HB2 0.17 -0.14 0.08 -0.04 2.09 2.17 2jxmB1 GLU 185 HB3 0.18 0.00 0.06 -0.04 1.99 2.19 2jxmB1 GLU 185 HG2 0.06 0.05 -0.07 -0.04 2.34 2.35 2jxmB1 GLU 185 HG3 0.06 -0.03 -0.19 -0.04 2.34 2.14 2jxmB1 ASP 186 H 0.04 0.14 0.14 -0.55 8.40 8.18 2jxmB1 ASP 186 HA -0.12 0.54 1.06 -0.75 4.63 5.36 2jxmB1 ASP 186 HB2 -0.01 -0.02 0.02 -0.04 2.71 2.65 2jxmB1 ASP 186 HB3 -0.04 -0.10 -0.12 -0.04 2.70 2.41 2jxmB1 ASN 187 H -0.28 0.52 0.16 -0.55 8.53 8.38 2jxmB1 ASN 187 HA 0.04 0.21 0.88 -0.75 4.76 5.13 2jxmB1 ASN 187 HB2 -0.52 -0.02 0.16 -0.04 2.88 2.46 2jxmB1 ASN 187 HB3 0.16 0.04 0.27 -0.04 2.79 3.22 2jxmB1 ASN 187 HD21 0.09 0.01 0.08 -0.04 7.03 7.17 2jxmB1 ASN 187 HD22 0.11 -0.01 0.02 -0.04 7.74 7.83 2jxmB1 GLY 188 H -0.03 0.19 -0.45 -0.55 8.43 7.59 2jxmB1 GLY 188 HA2 -0.09 0.04 0.34 -0.51 4.01 3.78 2jxmB1 GLY 188 HA3 -0.18 0.21 0.85 -0.51 4.01 4.39 2jxmB1 PHE 189 H 0.25 0.17 -1.17 -0.55 8.34 7.05 2jxmB1 PHE 189 HA -0.22 0.17 0.11 -0.75 4.62 3.92 2jxmB1 PHE 189 HB2 -1.00 -0.22 -0.10 -0.04 3.15 1.78 2jxmB1 PHE 189 HB3 -0.31 0.17 -0.08 -0.04 3.06 2.80 2jxmB1 PHE 189 HD2 -0.19 -0.12 -0.01 -0.04 7.28 6.91 2jxmB1 PHE 189 HE2 -0.02 0.01 0.10 -0.04 7.38 7.43 2jxmB1 PHE 189 HZ 0.00 -0.02 0.07 -0.04 7.32 7.33 2jxmB1 GLY 190 H -0.10 0.54 0.02 -0.55 8.43 8.35 2jxmB1 GLY 190 HA2 -0.08 0.47 1.18 -0.51 4.01 5.07 2jxmB1 GLY 190 HA3 -0.05 0.01 0.37 -0.51 4.01 3.83 2jxmB1 PHE 191 H -0.12 0.26 -0.22 -0.55 8.34 7.70 2jxmB1 PHE 191 HA 0.01 0.08 0.21 -0.75 4.62 4.16 2jxmB1 PHE 191 HB2 -0.02 -0.07 0.03 -0.04 3.15 3.05 2jxmB1 PHE 191 HB3 -0.03 0.02 -0.04 -0.04 3.06 2.96 2jxmB1 PHE 191 HD2 -0.07 -0.00 -0.05 -0.04 7.28 7.11 2jxmB1 PHE 191 HE2 -0.34 0.02 -0.03 -0.04 7.38 6.99 2jxmB1 PHE 191 HZ -0.39 0.03 0.00 -0.04 7.32 6.92 2jxmB1 ASP 192 H 0.12 0.06 -0.22 -0.55 8.40 7.81 2jxmB1 ASP 192 HA 0.07 0.40 0.71 -0.75 4.63 5.06 2jxmB1 ASP 192 HB2 0.05 -0.05 -0.32 -0.04 2.71 2.36 2jxmB1 ASP 192 HB3 0.06 0.06 -0.20 -0.04 2.70 2.58 2jxmB1 VAL 193 H 0.04 0.71 0.29 -0.55 8.24 8.73 2jxmB1 VAL 193 HA 0.02 0.22 1.09 -0.75 4.13 4.70 2jxmB1 VAL 193 HB 0.03 -0.06 0.17 -0.04 2.12 2.22 2jxmB1 VAL 193 HG13 0.02 0.01 -0.12 -0.04 0.97 0.84 2jxmB1 VAL 193 HG23 0.01 0.01 -0.04 -0.04 0.95 0.89 2jxmB1 THR 194 H 0.02 0.68 0.24 -0.55 8.28 8.68 2jxmB1 THR 194 HA 0.02 0.31 1.08 -0.75 4.39 5.05 2jxmB1 THR 194 HB 0.02 -0.02 -0.04 -0.04 4.32 4.24 2jxmB1 THR 194 HG23 0.02 0.02 0.11 -0.04 1.22 1.33 2jxmB1 ILE 195 H 0.02 0.78 0.38 -0.55 8.25 8.87 2jxmB1 ILE 195 HA 0.02 0.27 1.02 -0.75 4.18 4.73 2jxmB1 ILE 195 HB 0.02 -0.07 -0.07 -0.04 1.89 1.72 2jxmB1 ILE 195 HG12 0.02 0.03 -0.34 -0.04 1.49 1.16 2jxmB1 ILE 195 HG13 0.02 -0.03 -0.53 -0.04 1.21 0.63 2jxmB1 ILE 195 HG23 0.01 0.03 -0.53 -0.04 0.93 0.41 2jxmB1 ILE 195 HD13 0.03 0.04 -0.14 -0.04 0.88 0.76 2jxmB1 GLN 196 H 0.01 0.75 0.33 -0.55 8.47 9.02 2jxmB1 GLN 196 HA 0.01 0.29 1.04 -0.75 4.36 4.94 2jxmB1 GLN 196 HB2 0.01 -0.14 0.26 -0.04 2.15 2.24 2jxmB1 GLN 196 HB3 0.01 0.11 0.04 -0.04 2.02 2.14 2jxmB1 GLN 196 HG2 0.01 0.05 -0.03 -0.04 2.40 2.39 2jxmB1 GLN 196 HG3 0.01 -0.06 0.01 -0.04 2.39 2.30 2jxmB1 GLN 196 HE21 0.01 -0.03 -0.02 -0.04 6.97 6.89 2jxmB1 GLN 196 HE22 0.01 0.09 -0.02 -0.04 7.69 7.72 2jxmB1 PRO 197 HA 0.01 0.26 0.75 -0.51 4.44 4.95 2jxmB1 PRO 197 HB2 0.01 -0.13 -0.02 -0.04 2.28 2.10 2jxmB1 PRO 197 HB3 0.01 0.01 0.14 -0.04 2.02 2.14 2jxmB1 PRO 197 HG2 0.01 -0.04 -0.16 -0.04 2.03 1.80 2jxmB1 PRO 197 HG3 0.01 0.08 -0.18 -0.04 2.03 1.90 2jxmB1 PRO 197 HD2 0.01 0.30 -0.09 -0.04 3.68 3.85 2jxmB1 PRO 197 HD3 0.01 0.12 -0.76 -0.04 3.65 2.98 2jxmB1 GLU 198 H 0.01 0.19 0.17 -0.55 8.60 8.41 2jxmB1 GLU 198 HA 0.01 0.09 0.26 -0.75 4.29 3.89 2jxmB1 GLU 198 HB2 0.01 -0.02 0.04 -0.04 2.09 2.08 2jxmB1 GLU 198 HB3 0.01 0.03 0.06 -0.04 1.99 2.04 2jxmB1 GLU 198 HG2 0.01 0.01 0.03 -0.04 2.34 2.35 2jxmB1 GLU 198 HG3 0.01 0.02 0.04 -0.04 2.34 2.36 2jxmB1 ASP 199 H 0.01 0.01 -0.43 -0.55 8.40 7.44 2jxmB1 ASP 199 HA 0.00 0.32 1.09 -0.75 4.63 5.29 2jxmB1 ASP 199 HB2 0.00 0.03 0.19 -0.04 2.71 2.89 2jxmB1 ASP 199 HB3 0.00 0.02 -0.07 -0.04 2.70 2.62 2jxmB1 GLY 200 H 0.01 0.44 -0.21 -0.55 8.43 8.12 2jxmB1 GLY 200 HA2 0.00 0.02 0.30 -0.51 4.01 3.82 2jxmB1 GLY 200 HA3 0.00 0.12 0.46 -0.51 4.01 4.09 2jxmB1 ASP 201 H 0.01 -0.02 -0.53 -0.55 8.40 7.31 2jxmB1 ASP 201 HA 0.01 0.07 0.29 -0.75 4.63 4.25 2jxmB1 ASP 201 HB2 0.01 -0.09 -0.01 -0.04 2.71 2.57 2jxmB1 ASP 201 HB3 0.01 0.04 0.02 -0.04 2.70 2.73 2jxmB1 ALA 202 H 0.01 0.18 0.22 -0.55 8.40 8.26 2jxmB1 ALA 202 HA 0.01 0.34 1.04 -0.75 4.34 4.97 2jxmB1 ALA 202 HB3 0.01 -0.01 0.02 -0.04 1.41 1.38 2jxmB1 VAL 203 H 0.01 0.75 0.36 -0.55 8.24 8.81 2jxmB1 VAL 203 HA 0.01 0.20 0.99 -0.75 4.13 4.58 2jxmB1 VAL 203 HB 0.02 -0.01 -0.09 -0.04 2.12 2.00 2jxmB1 VAL 203 HG13 0.02 0.02 -0.12 -0.04 0.97 0.86 2jxmB1 VAL 203 HG23 0.02 -0.04 0.04 -0.04 0.95 0.93 2jxmB1 VAL 204 H 0.02 0.22 0.19 -0.55 8.24 8.12 2jxmB1 VAL 204 HA 0.03 0.34 1.20 -0.75 4.13 4.94 2jxmB1 VAL 204 HB 0.02 -0.04 -0.15 -0.04 2.12 1.92 2jxmB1 VAL 204 HG13 0.03 0.01 -0.15 -0.04 0.97 0.82 2jxmB1 VAL 204 HG23 0.03 0.03 -0.21 -0.04 0.95 0.76 2jxmB1 THR 205 H 0.04 0.63 0.32 -0.55 8.28 8.72 2jxmB1 THR 205 HA 0.06 0.18 1.10 -0.75 4.39 4.98 2jxmB1 THR 205 HB 0.06 -0.02 0.07 -0.04 4.32 4.39 2jxmB1 THR 205 HG23 0.04 0.05 0.07 -0.04 1.22 1.33 2jxmB1 SER 206 H 0.07 0.15 0.18 -0.55 8.46 8.31 2jxmB1 SER 206 HA 0.05 0.31 0.78 -0.75 4.49 4.88 2jxmB1 SER 206 HB2 0.08 -0.04 -0.06 -0.04 3.95 3.89 2jxmB1 SER 206 HB3 0.10 0.20 0.13 -0.04 3.93 4.32 2jxmB1 ILE 207 H -0.05 0.77 0.23 -0.55 8.25 8.65 2jxmB1 ILE 207 HA -0.57 0.17 0.95 -0.75 4.18 3.97 2jxmB1 ILE 207 HB -0.21 -0.05 0.05 -0.04 1.89 1.64 2jxmB1 ILE 207 HG12 -0.17 0.02 -0.20 -0.04 1.49 1.11 2jxmB1 ILE 207 HG13 -0.07 -0.05 -0.59 -0.04 1.21 0.45 2jxmB1 ILE 207 HG23 -0.88 0.08 -0.03 -0.04 0.93 0.06 2jxmB1 ILE 207 HD13 -0.03 -0.01 -0.17 -0.04 0.88 0.63 2jxmB1 LEU 208 H -0.62 0.13 0.09 -0.55 8.37 7.43 2jxmB1 LEU 208 HA -0.03 0.02 0.52 -0.75 4.35 4.12 2jxmB1 LEU 208 HB2 -0.08 0.00 0.07 -0.04 1.64 1.59 2jxmB1 LEU 208 HB3 -0.09 0.13 0.11 -0.04 1.64 1.74 2jxmB1 LEU 208 HG 0.11 -0.01 -0.00 -0.04 1.64 1.69 2jxmB1 LEU 208 HD13 0.04 -0.08 -0.31 -0.04 0.93 0.54 2jxmB1 LEU 208 HD23 0.16 -0.00 -0.07 -0.04 0.89 0.94 2jxmB1 PRO 209 HA -0.30 0.30 0.18 -0.51 4.44 4.12 2jxmB1 PRO 209 HB2 -0.40 0.08 -0.04 -0.04 2.28 1.87 2jxmB1 PRO 209 HB3 -0.59 -0.12 -0.06 -0.04 2.02 1.21 2jxmB1 PRO 209 HG2 -0.84 0.13 0.03 -0.04 2.03 1.31 2jxmB1 PRO 209 HG3 -2.95 -0.00 0.06 -0.04 2.03 -0.90 2jxmB1 PRO 209 HD2 -0.37 0.10 0.19 -0.04 3.68 3.56 2jxmB1 PRO 209 HD3 -0.67 0.04 0.16 -0.04 3.65 3.14 2jxmB1 GLY 210 H -0.15 0.15 0.08 -0.55 8.43 7.97 2jxmB1 GLY 210 HA2 -0.07 0.04 0.38 -0.51 4.01 3.85 2jxmB1 GLY 210 HA3 -0.07 0.20 0.89 -0.51 4.01 4.52 2jxmB1 PRO 211 HA 0.02 0.04 0.49 -0.51 4.44 4.47 2jxmB1 PRO 211 HB2 -0.01 -0.09 -0.14 -0.04 2.28 2.00 2jxmB1 PRO 211 HB3 0.11 0.09 0.12 -0.04 2.02 2.29 2jxmB1 PRO 211 HG2 -0.30 -0.08 0.03 -0.04 2.03 1.64 2jxmB1 PRO 211 HG3 0.15 0.16 0.11 -0.04 2.03 2.41 2jxmB1 PRO 211 HD2 -0.17 0.38 -0.17 -0.04 3.68 3.68 2jxmB1 PRO 211 HD3 -0.05 0.26 -0.09 -0.04 3.65 3.72 2jxmB1 GLU 212 H 0.01 0.08 0.15 -0.55 8.60 8.29 2jxmB1 GLU 212 HA -0.03 0.21 0.98 -0.75 4.29 4.70 2jxmB1 GLU 212 HB2 -0.01 0.07 0.01 -0.04 2.09 2.11 2jxmB1 GLU 212 HB3 -0.01 0.07 0.01 -0.04 1.99 2.02 2jxmB1 GLU 212 HG2 0.01 -0.05 0.08 -0.04 2.34 2.33 2jxmB1 GLU 212 HG3 0.01 -0.04 -0.09 -0.04 2.34 2.18 2jxmB1 LEU 213 H -0.02 0.16 0.14 -0.55 8.37 8.10 2jxmB1 LEU 213 HA 0.00 0.15 0.60 -0.75 4.35 4.36 2jxmB1 LEU 213 HB2 -0.01 -0.02 0.16 -0.04 1.64 1.73 2jxmB1 LEU 213 HB3 -0.00 0.05 0.10 -0.04 1.64 1.74 2jxmB1 LEU 213 HG -0.04 0.03 0.02 -0.04 1.64 1.61 2jxmB1 LEU 213 HD13 -0.02 -0.01 -0.02 -0.04 0.93 0.85 2jxmB1 LEU 213 HD23 -0.02 0.03 -0.07 -0.04 0.89 0.80 2jxmB1 ILE 214 H 0.01 0.56 0.37 -0.55 8.25 8.64 2jxmB1 ILE 214 HA 0.01 0.06 0.58 -0.75 4.18 4.08 2jxmB1 ILE 214 HB 0.02 0.09 -0.19 -0.04 1.89 1.76 2jxmB1 ILE 214 HG12 0.02 -0.10 -0.32 -0.04 1.49 1.05 2jxmB1 ILE 214 HG13 0.02 0.08 -0.43 -0.04 1.21 0.85 2jxmB1 ILE 214 HG23 0.01 -0.02 -0.08 -0.04 0.93 0.80 2jxmB1 ILE 214 HD13 0.02 -0.02 -0.11 -0.04 0.88 0.73 2jxmB1 VAL 215 H 0.01 0.13 0.04 -0.55 8.24 7.87 2jxmB1 VAL 215 HA 0.01 0.16 0.69 -0.75 4.13 4.23 2jxmB1 VAL 215 HB 0.01 0.02 0.04 -0.04 2.12 2.15 2jxmB1 VAL 215 HG13 0.02 0.00 -0.10 -0.04 0.97 0.85 2jxmB1 VAL 215 HG23 0.01 0.01 -0.06 -0.04 0.95 0.87 2jxmB1 ALA 216 H 0.01 0.18 0.16 -0.55 8.40 8.21 2jxmB1 ALA 216 HA 0.01 0.18 0.86 -0.75 4.34 4.63 2jxmB1 ALA 216 HB3 0.01 0.04 0.01 -0.04 1.41 1.42 2jxmB1 VAL 217 H 0.01 0.12 0.12 -0.55 8.24 7.93 2jxmB1 VAL 217 HA 0.01 0.06 0.38 -0.75 4.13 3.83 2jxmB1 VAL 217 HB 0.01 -0.03 0.09 -0.04 2.12 2.15 2jxmB1 VAL 217 HG13 0.01 0.02 -0.15 -0.04 0.97 0.81 2jxmB1 VAL 217 HG23 0.01 -0.04 -0.04 -0.04 0.95 0.84 2jxmB1 GLY 218 H 0.01 0.94 0.41 -0.55 8.43 9.24 2jxmB1 GLY 218 HA2 0.01 -0.01 0.32 -0.51 4.01 3.81 2jxmB1 GLY 218 HA3 0.01 0.09 0.58 -0.51 4.01 4.17 2jxmB1 ASP 219 H 0.01 0.22 0.00 -0.55 8.40 8.08 2jxmB1 ASP 219 HA 0.01 0.14 0.84 -0.75 4.63 4.86 2jxmB1 ASP 219 HB2 0.01 0.02 0.03 -0.04 2.71 2.73 2jxmB1 ASP 219 HB3 0.01 -0.03 0.09 -0.04 2.70 2.72 2jxmB1 THR 220 H 0.01 0.14 0.22 -0.55 8.28 8.10 2jxmB1 THR 220 HA 0.01 0.21 0.98 -0.75 4.39 4.84 2jxmB1 THR 220 HB 0.01 -0.03 0.09 -0.04 4.32 4.35 2jxmB1 THR 220 HG23 0.01 0.01 -0.08 -0.04 1.22 1.12 2jxmB1 VAL 221 H 0.01 0.71 0.40 -0.55 8.24 8.81 2jxmB1 VAL 221 HA 0.01 0.14 0.84 -0.75 4.13 4.36 2jxmB1 VAL 221 HB 0.02 0.04 -0.21 -0.04 2.12 1.93 2jxmB1 VAL 221 HG13 0.02 -0.04 -0.08 -0.04 0.97 0.83 2jxmB1 VAL 221 HG23 0.02 -0.03 -0.02 -0.04 0.95 0.88 2jxmB1 GLU 222 H 0.01 0.15 0.12 -0.55 8.60 8.33 2jxmB1 GLU 222 HA 0.01 0.08 0.75 -0.75 4.29 4.37 2jxmB1 GLU 222 HB2 0.01 0.01 0.07 -0.04 2.09 2.13 2jxmB1 GLU 222 HB3 0.01 0.04 -0.01 -0.04 1.99 2.00 2jxmB1 GLU 222 HG2 0.01 0.18 0.06 -0.04 2.34 2.55 2jxmB1 GLU 222 HG3 0.01 -0.06 0.12 -0.04 2.34 2.37 2jxmB1 ALA 223 H 0.01 0.09 0.10 -0.55 8.40 8.05 2jxmB1 ALA 223 HA 0.02 0.09 0.03 -0.75 4.34 3.72 2jxmB1 ALA 223 HB3 0.01 0.00 -0.02 -0.04 1.41 1.36 2jxmB1 GLY 224 H 0.02 0.72 0.15 -0.55 8.43 8.77 2jxmB1 GLY 224 HA2 0.01 0.05 0.24 -0.51 4.01 3.80 2jxmB1 GLY 224 HA3 0.01 0.06 0.37 -0.51 4.01 3.94 2jxmB1 GLN 225 H 0.02 0.33 -0.54 -0.55 8.47 7.74 2jxmB1 GLN 225 HA 0.01 0.12 0.44 -0.75 4.36 4.18 2jxmB1 GLN 225 HB2 0.02 0.04 0.04 -0.04 2.15 2.21 2jxmB1 GLN 225 HB3 0.02 0.04 0.07 -0.04 2.02 2.10 2jxmB1 GLN 225 HG2 0.01 0.05 -0.08 -0.04 2.40 2.34 2jxmB1 GLN 225 HG3 0.01 -0.03 -0.17 -0.04 2.39 2.16 2jxmB1 GLN 225 HE21 0.01 0.02 0.01 -0.04 6.97 6.97 2jxmB1 GLN 225 HE22 0.01 0.04 -0.00 -0.04 7.69 7.69 2jxmB1 LEU 226 H 0.02 0.11 0.15 -0.55 8.37 8.10 2jxmB1 LEU 226 HA 0.04 0.10 0.62 -0.75 4.35 4.36 2jxmB1 LEU 226 HB2 0.02 -0.05 0.17 -0.04 1.64 1.74 2jxmB1 LEU 226 HB3 0.04 0.25 0.13 -0.04 1.64 2.01 2jxmB1 LEU 226 HG 0.02 0.01 -0.06 -0.04 1.64 1.57 2jxmB1 LEU 226 HD13 0.01 -0.05 0.06 -0.04 0.93 0.91 2jxmB1 LEU 226 HD23 0.02 -0.00 -0.00 -0.04 0.89 0.86 2jxmB1 LEU 227 H 0.07 0.59 0.48 -0.55 8.37 8.97 2jxmB1 LEU 227 HA 0.04 0.04 0.64 -0.75 4.35 4.31 2jxmB1 LEU 227 HB2 0.10 0.12 -0.06 -0.04 1.64 1.76 2jxmB1 LEU 227 HB3 0.04 -0.06 -0.03 -0.04 1.64 1.55 2jxmB1 LEU 227 HG 0.07 -0.03 -0.20 -0.04 1.64 1.44 2jxmB1 LEU 227 HD13 0.07 -0.02 -0.23 -0.04 0.93 0.70 2jxmB1 LEU 227 HD23 0.03 -0.01 -0.10 -0.04 0.89 0.77 2jxmB1 THR 228 H 0.07 0.20 0.14 -0.55 8.28 8.15 2jxmB1 THR 228 HA 0.03 0.10 0.97 -0.75 4.39 4.74 2jxmB1 THR 228 HB 0.04 -0.03 -0.29 -0.04 4.32 4.00 2jxmB1 THR 228 HG23 0.21 0.13 0.15 -0.04 1.22 1.67 2jxmB1 THR 229 H 0.03 0.48 0.24 -0.55 8.28 8.48 2jxmB1 THR 229 HA 0.03 0.12 0.64 -0.75 4.39 4.42 2jxmB1 THR 229 HB 0.02 0.04 0.08 -0.04 4.32 4.42 2jxmB1 THR 229 HG23 0.02 -0.02 -0.16 -0.04 1.22 1.02 2jxmB1 ASN 230 H 0.02 0.18 0.09 -0.55 8.53 8.27 2jxmB1 ASN 230 HA 0.04 0.23 0.88 -0.75 4.76 5.15 2jxmB1 ASN 230 HB2 0.02 -0.00 0.07 -0.04 2.88 2.92 2jxmB1 ASN 230 HB3 0.02 0.05 0.19 -0.04 2.79 3.00 2jxmB1 ASN 230 HD21 0.01 0.02 0.02 -0.04 7.03 7.04 2jxmB1 ASN 230 HD22 -0.00 -0.01 0.03 -0.04 7.74 7.71 2jxmB1 PRO 231 HA 0.02 0.12 0.41 -0.51 4.44 4.48 2jxmB1 PRO 231 HB2 0.02 -0.02 -0.07 -0.04 2.28 2.17 2jxmB1 PRO 231 HB3 0.02 0.06 -0.01 -0.04 2.02 2.05 2jxmB1 PRO 231 HG2 0.06 -0.05 -0.12 -0.04 2.03 1.89 2jxmB1 PRO 231 HG3 0.06 0.09 -0.05 -0.04 2.03 2.09 2jxmB1 PRO 231 HD2 0.06 0.08 -0.09 -0.04 3.68 3.69 2jxmB1 PRO 231 HD3 0.06 0.17 -0.33 -0.04 3.65 3.50 2jxmB1 ASN 232 H 0.02 0.00 -0.51 -0.55 8.53 7.49 2jxmB1 ASN 232 HA 0.02 -0.05 0.32 -0.75 4.76 4.29 2jxmB1 ASN 232 HB2 0.01 0.08 0.04 -0.04 2.88 2.96 2jxmB1 ASN 232 HB3 0.02 0.01 0.05 -0.04 2.79 2.82 2jxmB1 ASN 232 HD21 0.03 -0.03 -0.04 -0.04 7.03 6.94 2jxmB1 ASN 232 HD22 0.04 -0.04 -0.05 -0.04 7.74 7.64 2jxmB1 VAL 233 H 0.01 0.04 0.26 -0.55 8.24 8.00 2jxmB1 VAL 233 HA 0.02 0.14 0.75 -0.75 4.13 4.29 2jxmB1 VAL 233 HB 0.02 -0.02 -0.03 -0.04 2.12 2.04 2jxmB1 VAL 233 HG13 0.02 0.04 0.02 -0.04 0.97 1.01 2jxmB1 VAL 233 HG23 -0.02 -0.04 -0.10 -0.04 0.95 0.75 2jxmB1 GLY 234 H 0.01 -0.05 0.01 -0.55 8.43 7.86 2jxmB1 GLY 234 HA2 -0.02 0.17 0.70 -0.51 4.01 4.35 2jxmB1 GLY 234 HA3 -0.02 0.12 0.32 -0.51 4.01 3.92 2jxmB1 GLY 235 H 0.01 0.51 0.31 -0.55 8.43 8.72 2jxmB1 GLY 235 HA2 0.10 -0.02 0.22 -0.51 4.01 3.79 2jxmB1 GLY 235 HA3 0.05 0.08 0.11 -0.51 4.01 3.73 2jxmB1 PHE 236 H 0.16 0.92 0.32 -0.55 8.34 9.18 2jxmB1 PHE 236 HA -0.06 0.30 1.11 -0.75 4.62 5.21 2jxmB1 PHE 236 HB2 -0.06 -0.08 -0.10 -0.04 3.15 2.87 2jxmB1 PHE 236 HB3 0.01 0.16 0.06 -0.04 3.06 3.24 2jxmB1 PHE 236 HD2 -0.07 0.01 -0.32 -0.04 7.28 6.86 2jxmB1 PHE 236 HE2 -0.05 -0.03 -0.27 -0.04 7.38 6.99 2jxmB1 PHE 236 HZ -0.04 -0.06 0.01 -0.04 7.32 7.20 2jxmB1 GLY 237 H -0.87 0.61 0.39 -0.55 8.43 8.02 2jxmB1 GLY 237 HA2 -0.23 0.06 0.98 -0.51 4.01 4.31 2jxmB1 GLY 237 HA3 -0.24 0.40 0.40 -0.51 4.01 4.06 2jxmB1 GLN 238 H -0.15 0.21 0.29 -0.55 8.47 8.27 2jxmB1 GLN 238 HA -0.20 0.33 1.20 -0.75 4.36 4.93 2jxmB1 GLN 238 HB2 -0.03 -0.07 0.11 -0.04 2.15 2.12 2jxmB1 GLN 238 HB3 -0.01 0.07 0.17 -0.04 2.02 2.21 2jxmB1 GLN 238 HG2 0.03 0.05 0.10 -0.04 2.40 2.54 2jxmB1 GLN 238 HG3 -0.03 -0.07 -0.26 -0.04 2.39 1.98 2jxmB1 GLN 238 HE21 0.00 0.43 0.19 -0.04 6.97 7.56 2jxmB1 GLN 238 HE22 0.02 0.05 0.02 -0.04 7.69 7.74 2jxmB1 MET 239 H -0.03 0.55 0.37 -0.55 8.47 8.81 2jxmB1 MET 239 HA -0.01 0.06 0.55 -0.75 4.52 4.37 2jxmB1 MET 239 HB2 -0.04 0.16 0.04 -0.04 2.15 2.26 2jxmB1 MET 239 HB3 -0.03 -0.08 -0.07 -0.04 2.03 1.81 2jxmB1 MET 239 HG2 -0.01 0.10 -0.03 -0.04 2.63 2.65 2jxmB1 MET 239 HG3 -0.01 -0.08 0.25 -0.04 2.56 2.67 2jxmB1 MET 239 HE3 -0.02 0.01 0.18 -0.04 2.10 2.23 2jxmB1 ASP 240 H 0.01 0.17 0.25 -0.55 8.40 8.28 2jxmB1 ASP 240 HA 0.00 0.34 1.17 -0.75 4.63 5.39 2jxmB1 ASP 240 HB2 0.03 -0.06 0.11 -0.04 2.71 2.75 2jxmB1 ASP 240 HB3 0.00 0.05 0.10 -0.04 2.70 2.81 2jxmB1 SER 241 H -0.08 0.59 0.44 -0.55 8.46 8.86 2jxmB1 SER 241 HA -0.03 0.13 0.76 -0.75 4.49 4.59 2jxmB1 SER 241 HB2 -0.02 0.01 0.14 -0.04 3.95 4.04 2jxmB1 SER 241 HB3 -0.02 0.06 -0.11 -0.04 3.93 3.82 2jxmB1 GLU 242 H -0.04 0.20 0.23 -0.55 8.60 8.45 2jxmB1 GLU 242 HA -0.06 0.32 1.28 -0.75 4.29 5.07 2jxmB1 GLU 242 HB2 -0.04 -0.06 0.06 -0.04 2.09 2.01 2jxmB1 GLU 242 HB3 -0.05 0.03 0.08 -0.04 1.99 2.01 2jxmB1 GLU 242 HG2 -0.04 0.05 -0.15 -0.04 2.34 2.15 2jxmB1 GLU 242 HG3 -0.03 -0.08 -0.25 -0.04 2.34 1.93 2jxmB1 ILE 243 H -0.05 0.69 0.40 -0.55 8.25 8.74 2jxmB1 ILE 243 HA -0.07 0.32 0.75 -0.75 4.18 4.42 2jxmB1 ILE 243 HB -0.11 0.02 -0.20 -0.04 1.89 1.55 2jxmB1 ILE 243 HG12 -0.12 -0.04 -0.24 -0.04 1.49 1.05 2jxmB1 ILE 243 HG13 -0.16 0.25 -0.20 -0.04 1.21 1.06 2jxmB1 ILE 243 HG23 -0.09 -0.01 -0.17 -0.04 0.93 0.63 2jxmB1 ILE 243 HD13 -0.57 -0.02 -0.20 -0.04 0.88 0.05 2jxmB1 VAL 244 H -0.05 0.58 0.39 -0.55 8.24 8.62 2jxmB1 VAL 244 HA -0.03 0.16 1.05 -0.75 4.13 4.55 2jxmB1 VAL 244 HB -0.02 -0.06 0.16 -0.04 2.12 2.16 2jxmB1 VAL 244 HG13 -0.00 -0.02 -0.32 -0.04 0.97 0.59 2jxmB1 VAL 244 HG23 -0.04 -0.03 -0.10 -0.04 0.95 0.74 2jxmB1 LEU 245 H 0.10 0.82 0.40 -0.55 8.37 9.14 2jxmB1 LEU 245 HA 0.19 0.18 0.80 -0.75 4.35 4.76 2jxmB1 LEU 245 HB2 0.45 0.03 0.10 -0.04 1.64 2.19 2jxmB1 LEU 245 HB3 0.35 -0.19 0.36 -0.04 1.64 2.11 2jxmB1 LEU 245 HG 0.30 -0.06 -0.18 -0.04 1.64 1.65 2jxmB1 LEU 245 HD13 0.08 0.02 -0.09 -0.04 0.93 0.91 2jxmB1 LEU 245 HD23 -0.15 0.02 -0.16 -0.04 0.89 0.56 2jxmB1 GLN 246 H 0.14 0.76 0.33 -0.55 8.47 9.15 2jxmB1 GLN 246 HA 0.03 0.05 0.44 -0.75 4.36 4.12 2jxmB1 GLN 246 HB2 0.01 -0.03 -0.10 -0.04 2.15 1.98 2jxmB1 GLN 246 HB3 0.02 0.01 -0.20 -0.04 2.02 1.81 2jxmB1 GLN 246 HG2 -0.07 0.32 -0.18 -0.04 2.40 2.42 2jxmB1 GLN 246 HG3 -0.05 -0.06 0.02 -0.04 2.39 2.25 2jxmB1 GLN 246 HE21 -0.02 -0.04 -0.07 -0.04 6.97 6.79 2jxmB1 GLN 246 HE22 -0.03 0.00 -0.06 -0.04 7.69 7.57 2jxmB1 SER 247 H -0.20 0.13 0.15 -0.55 8.46 7.99 2jxmB1 SER 247 HA -0.67 0.10 0.85 -0.75 4.49 4.02 2jxmB1 SER 247 HB2 -0.28 0.00 0.10 -0.04 3.95 3.73 2jxmB1 SER 247 HB3 -0.37 0.07 0.06 -0.04 3.93 3.65 2jxmB1 SER 248 H -0.14 0.08 0.18 -0.55 8.46 8.04 2jxmB1 SER 248 HA -0.04 0.02 0.31 -0.75 4.49 4.02 2jxmB1 SER 248 HB2 -0.02 -0.04 0.08 -0.04 3.95 3.93 2jxmB1 SER 248 HB3 -0.01 0.01 0.12 -0.04 3.93 4.02 2jxmB1 SER 249 H -0.03 0.08 0.07 -0.55 8.46 8.04 2jxmB1 SER 249 HA -0.02 0.03 0.21 -0.75 4.49 3.95 2jxmB1 SER 249 HB2 -0.04 0.23 -0.12 -0.04 3.95 3.98 2jxmB1 SER 249 HB3 -0.03 -0.00 0.06 -0.04 3.93 3.92