============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. TYR 6 0.840 4.832 -10.684 6.287 -99.200 -91.000 HIS 12 0.900 10.132 -3.095 6.532 -99.200 -91.000 PHE 13 1.000 3.437 -7.089 9.650 -99.200 -91.000 HIS 32 0.900 -6.613 1.979 14.625 -99.200 -91.000 TYR 46 0.840 -11.057 2.533 -6.548 -99.200 -91.000 TYR 55 0.840 -11.745 5.489 -0.385 -99.200 -91.000 TYR 65 0.840 -2.690 11.561 -1.842 -99.200 -91.000 PHE 76 1.000 -1.227 1.824 -4.711 -99.200 -91.000 HIS 84 0.900 0.555 -17.737 -1.894 -99.200 -91.000 TYR 85 0.840 4.213 -12.495 -2.167 -99.200 -91.000 TYR 88 0.840 -1.638 -3.864 -4.204 -99.200 -91.000 HIS 93 0.900 4.080 10.146 -10.405 -99.200 -91.000 TRP 98 1.040 7.831 7.180 -8.897 -99.200 -91.000 TRP6 98 1.020 7.138 9.408 -8.633 -99.200 -91.000 PHE 99 1.000 6.443 -2.222 -8.529 -99.200 -91.000 HIS 115 0.900 11.787 2.874 -9.255 -99.200 -91.000 TYR 116 0.840 8.957 -6.677 -9.842 -99.200 -91.000 PHE 123 1.000 3.179 -3.657 0.187 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1rmlA13 LYS 24 H 0.02 0.12 0.01 -0.55 8.42 8.01 1rmlA13 LYS 24 HA 0.02 -0.05 0.14 -0.75 4.32 3.68 1rmlA13 LYS 24 HB2 0.05 -0.03 0.14 -0.04 1.87 1.99 1rmlA13 LYS 24 HB3 0.05 0.01 0.12 -0.04 1.79 1.92 1rmlA13 LYS 24 HG2 0.07 0.03 0.05 -0.04 1.46 1.58 1rmlA13 LYS 24 HG3 0.03 -0.02 0.03 -0.04 1.46 1.46 1rmlA13 LYS 24 HD2 0.03 -0.00 0.03 -0.04 1.69 1.71 1rmlA13 LYS 24 HD3 0.07 -0.01 0.05 -0.04 1.68 1.74 1rmlA13 LYS 24 HE2 0.11 0.00 0.03 -0.04 2.99 3.09 1rmlA13 LYS 24 HE3 0.06 0.01 0.02 -0.04 2.99 3.04 1rmlA13 PRO 25 HA 0.01 0.13 0.47 -0.51 4.44 4.55 1rmlA13 PRO 25 HB2 0.01 -0.08 -0.13 -0.04 2.28 2.04 1rmlA13 PRO 25 HB3 0.01 0.07 0.06 -0.04 2.02 2.12 1rmlA13 PRO 25 HG2 0.01 -0.25 0.04 -0.04 2.03 1.79 1rmlA13 PRO 25 HG3 0.01 0.13 0.09 -0.04 2.03 2.22 1rmlA13 PRO 25 HD2 0.01 0.03 0.05 -0.04 3.68 3.73 1rmlA13 PRO 25 HD3 0.01 0.22 0.12 -0.04 3.65 3.95 1rmlA13 LYS 26 H 0.03 0.61 0.16 -0.55 8.42 8.66 1rmlA13 LYS 26 HA 0.04 -0.06 0.53 -0.75 4.32 4.08 1rmlA13 LYS 26 HB2 0.03 -0.00 0.14 -0.04 1.87 1.99 1rmlA13 LYS 26 HB3 0.02 -0.04 -0.27 -0.04 1.79 1.46 1rmlA13 LYS 26 HG2 0.02 0.02 0.14 -0.04 1.46 1.60 1rmlA13 LYS 26 HG3 0.03 -0.13 -0.12 -0.04 1.46 1.21 1rmlA13 LYS 26 HD2 0.05 -0.10 0.02 -0.04 1.69 1.62 1rmlA13 LYS 26 HD3 0.04 -0.08 -0.03 -0.04 1.68 1.56 1rmlA13 LYS 26 HE2 0.03 -0.10 -0.33 -0.04 2.99 2.54 1rmlA13 LYS 26 HE3 0.05 -0.12 -0.52 -0.04 2.99 2.37 1rmlA13 LEU 27 H 0.07 0.26 0.01 -0.55 8.37 8.17 1rmlA13 LEU 27 HA 0.08 0.03 0.56 -0.75 4.35 4.26 1rmlA13 LEU 27 HB2 0.12 0.04 0.11 -0.04 1.64 1.86 1rmlA13 LEU 27 HB3 0.06 0.03 -0.35 -0.04 1.64 1.34 1rmlA13 LEU 27 HG 0.13 0.00 -0.08 -0.04 1.64 1.65 1rmlA13 LEU 27 HD13 0.44 0.02 -0.25 -0.04 0.93 1.10 1rmlA13 LEU 27 HD23 0.02 -0.01 -0.06 -0.04 0.89 0.80 1rmlA13 LEU 28 H 0.11 0.22 0.12 -0.55 8.37 8.27 1rmlA13 LEU 28 HA 0.10 0.11 0.82 -0.75 4.35 4.63 1rmlA13 LEU 28 HB2 -0.03 -0.05 -0.03 -0.04 1.64 1.49 1rmlA13 LEU 28 HB3 -0.15 0.01 -0.10 -0.04 1.64 1.35 1rmlA13 LEU 28 HG 0.04 -0.04 -0.14 -0.04 1.64 1.46 1rmlA13 LEU 28 HD13 -0.19 -0.01 -0.12 -0.04 0.93 0.56 1rmlA13 LEU 28 HD23 0.13 0.08 -0.35 -0.04 0.89 0.71 1rmlA13 TYR 29 H 0.13 0.28 0.11 -0.55 8.29 8.27 1rmlA13 TYR 29 HA -0.69 0.29 0.93 -0.75 4.56 4.33 1rmlA13 TYR 29 HB2 -0.05 0.01 -0.11 -0.04 3.06 2.87 1rmlA13 TYR 29 HB3 -0.01 0.21 0.13 -0.04 2.98 3.27 1rmlA13 TYR 29 HD2 -0.77 0.00 -0.03 -0.04 7.15 6.31 1rmlA13 TYR 29 HE2 -0.02 -0.07 0.05 -0.04 6.85 6.77 1rmlA13 CYS 30 H -0.92 0.48 0.09 -0.55 8.50 7.61 1rmlA13 CYS 30 HA -0.13 0.31 1.07 -0.75 4.58 5.09 1rmlA13 CYS 30 HB2 -0.02 0.05 -0.12 -0.04 2.97 2.84 1rmlA13 CYS 30 HB3 -0.15 -0.13 -0.19 -0.04 2.97 2.46 1rmlA13 SER 31 H -0.34 0.54 0.22 -0.55 8.46 8.34 1rmlA13 SER 31 HA -0.23 0.10 0.38 -0.75 4.49 3.98 1rmlA13 SER 31 HB2 -0.30 -0.00 0.12 -0.04 3.95 3.73 1rmlA13 SER 31 HB3 -0.34 -0.03 0.30 -0.04 3.93 3.82 1rmlA13 ASN 32 H -0.19 -0.00 0.09 -0.55 8.53 7.88 1rmlA13 ASN 32 HA -0.05 0.15 0.51 -0.75 4.76 4.62 1rmlA13 ASN 32 HB2 -0.11 -0.05 0.15 -0.04 2.88 2.83 1rmlA13 ASN 32 HB3 -0.09 -0.09 0.06 -0.04 2.79 2.63 1rmlA13 ASN 32 HD21 -0.02 0.06 0.04 -0.04 7.03 7.07 1rmlA13 ASN 32 HD22 -0.03 0.01 0.07 -0.04 7.74 7.74 1rmlA13 GLY 33 H -0.01 0.20 0.12 -0.55 8.43 8.20 1rmlA13 GLY 33 HA2 -0.01 0.06 0.30 -0.51 4.01 3.85 1rmlA13 GLY 33 HA3 0.21 0.06 0.48 -0.51 4.01 4.25 1rmlA13 GLY 34 H -0.11 0.21 -0.98 -0.55 8.43 7.01 1rmlA13 GLY 34 HA2 -0.30 0.35 0.35 -0.51 4.01 3.90 1rmlA13 GLY 34 HA3 0.19 -0.00 0.40 -0.51 4.01 4.09 1rmlA13 HIS 35 H 0.03 -0.08 -0.62 -0.55 8.41 7.19 1rmlA13 HIS 35 HA 0.14 0.21 -0.03 -0.75 4.63 4.19 1rmlA13 HIS 35 HB2 -0.01 -0.00 -0.17 -0.04 3.26 3.04 1rmlA13 HIS 35 HB3 0.04 -0.20 -0.30 -0.04 3.20 2.70 1rmlA13 HIS 35 HD2 0.05 -0.10 -0.40 -0.04 6.97 6.47 1rmlA13 HIS 35 HE1 -0.01 0.05 -0.42 -0.04 7.75 7.33 1rmlA13 PHE 36 H 0.32 0.23 0.09 -0.55 8.34 8.43 1rmlA13 PHE 36 HA 0.07 0.18 0.90 -0.75 4.62 5.01 1rmlA13 PHE 36 HB2 0.06 -0.10 0.20 -0.04 3.15 3.27 1rmlA13 PHE 36 HB3 0.05 0.07 0.18 -0.04 3.06 3.32 1rmlA13 PHE 36 HD2 0.09 0.17 -0.01 -0.04 7.28 7.49 1rmlA13 PHE 36 HE2 0.12 0.03 0.10 -0.04 7.38 7.59 1rmlA13 PHE 36 HZ -0.04 -0.05 0.05 -0.04 7.32 7.24 1rmlA13 LEU 37 H -0.07 0.12 -0.05 -0.55 8.37 7.81 1rmlA13 LEU 37 HA 0.01 0.09 0.54 -0.75 4.35 4.24 1rmlA13 LEU 37 HB2 -0.30 -0.04 0.06 -0.04 1.64 1.31 1rmlA13 LEU 37 HB3 -0.11 0.03 -0.06 -0.04 1.64 1.46 1rmlA13 LEU 37 HG -0.08 -0.09 -0.00 -0.04 1.64 1.43 1rmlA13 LEU 37 HD13 -0.43 0.02 -0.01 -0.04 0.93 0.47 1rmlA13 LEU 37 HD23 -0.00 -0.00 0.10 -0.04 0.89 0.94 1rmlA13 ARG 38 H 0.02 0.44 0.41 -0.55 8.46 8.78 1rmlA13 ARG 38 HA 0.04 0.22 0.87 -0.75 4.34 4.71 1rmlA13 ARG 38 HB2 0.04 0.04 -0.02 -0.04 1.90 1.92 1rmlA13 ARG 38 HB3 0.06 0.04 -0.03 -0.04 1.80 1.83 1rmlA13 ARG 38 HG2 0.04 0.13 -0.12 -0.04 1.67 1.68 1rmlA13 ARG 38 HG3 0.04 -0.03 -0.26 -0.04 1.67 1.39 1rmlA13 ARG 38 HD2 0.09 0.32 -0.30 -0.04 3.22 3.28 1rmlA13 ARG 38 HD3 0.08 -0.17 -0.77 -0.04 3.22 2.31 1rmlA13 ILE 39 H 0.04 0.46 0.21 -0.55 8.25 8.41 1rmlA13 ILE 39 HA 0.01 0.10 0.96 -0.75 4.18 4.50 1rmlA13 ILE 39 HB -0.00 0.10 -0.10 -0.04 1.89 1.85 1rmlA13 ILE 39 HG12 -0.03 -0.07 -0.03 -0.04 1.49 1.32 1rmlA13 ILE 39 HG13 -0.01 0.02 -0.03 -0.04 1.21 1.15 1rmlA13 ILE 39 HG23 -0.02 -0.02 -0.12 -0.04 0.93 0.73 1rmlA13 ILE 39 HD13 -0.01 -0.01 -0.15 -0.04 0.88 0.67 1rmlA13 LEU 40 H 0.02 0.40 0.19 -0.55 8.37 8.43 1rmlA13 LEU 40 HA 0.03 0.22 0.74 -0.75 4.35 4.59 1rmlA13 LEU 40 HB2 0.02 -0.28 0.21 -0.04 1.64 1.55 1rmlA13 LEU 40 HB3 0.02 0.03 0.14 -0.04 1.64 1.79 1rmlA13 LEU 40 HG 0.03 0.07 0.09 -0.04 1.64 1.78 1rmlA13 LEU 40 HD13 0.02 -0.07 -0.08 -0.04 0.93 0.76 1rmlA13 LEU 40 HD23 0.03 -0.00 -0.11 -0.04 0.89 0.77 1rmlA13 PRO 41 HA -0.01 0.14 0.43 -0.51 4.44 4.49 1rmlA13 PRO 41 HB2 -0.00 0.05 0.12 -0.04 2.28 2.41 1rmlA13 PRO 41 HB3 -0.02 0.07 0.11 -0.04 2.02 2.14 1rmlA13 PRO 41 HG2 0.02 0.03 0.03 -0.04 2.03 2.07 1rmlA13 PRO 41 HG3 0.02 0.09 0.06 -0.04 2.03 2.16 1rmlA13 PRO 41 HD2 0.02 0.05 0.19 -0.04 3.68 3.90 1rmlA13 PRO 41 HD3 0.03 0.23 0.27 -0.04 3.65 4.14 1rmlA13 ASP 42 H 0.02 -0.12 -0.80 -0.55 8.40 6.95 1rmlA13 ASP 42 HA 0.01 0.23 0.73 -0.75 4.63 4.85 1rmlA13 ASP 42 HB2 0.02 -0.04 0.02 -0.04 2.71 2.66 1rmlA13 ASP 42 HB3 0.02 -0.03 -0.09 -0.04 2.70 2.55 1rmlA13 GLY 43 H 0.02 0.09 -0.01 -0.55 8.43 7.98 1rmlA13 GLY 43 HA2 0.03 0.04 0.24 -0.51 4.01 3.82 1rmlA13 GLY 43 HA3 0.04 0.22 0.86 -0.51 4.01 4.63 1rmlA13 THR 44 H 0.03 -0.06 0.14 -0.55 8.28 7.84 1rmlA13 THR 44 HA 0.05 0.25 0.99 -0.75 4.39 4.93 1rmlA13 THR 44 HB 0.02 -0.11 0.03 -0.04 4.32 4.22 1rmlA13 THR 44 HG23 0.02 0.01 -0.16 -0.04 1.22 1.05 1rmlA13 VAL 45 H 0.05 0.29 0.16 -0.55 8.24 8.19 1rmlA13 VAL 45 HA 0.03 0.20 0.96 -0.75 4.13 4.56 1rmlA13 VAL 45 HB 0.03 0.02 0.03 -0.04 2.12 2.16 1rmlA13 VAL 45 HG13 0.07 -0.03 -0.30 -0.04 0.97 0.67 1rmlA13 VAL 45 HG23 0.05 -0.01 -0.04 -0.04 0.95 0.91 1rmlA13 ASP 46 H 0.03 0.43 0.32 -0.55 8.40 8.63 1rmlA13 ASP 46 HA 0.03 0.02 0.38 -0.75 4.63 4.30 1rmlA13 ASP 46 HB2 0.04 0.04 0.06 -0.04 2.71 2.81 1rmlA13 ASP 46 HB3 0.02 -0.01 0.28 -0.04 2.70 2.95 1rmlA13 GLY 47 H 0.04 0.15 0.13 -0.55 8.43 8.22 1rmlA13 GLY 47 HA2 0.09 0.21 0.61 -0.51 4.01 4.40 1rmlA13 GLY 47 HA3 0.08 0.02 0.09 -0.51 4.01 3.69 1rmlA13 THR 48 H 0.20 0.21 -0.15 -0.55 8.28 8.00 1rmlA13 THR 48 HA 0.16 0.18 0.83 -0.75 4.39 4.81 1rmlA13 THR 48 HB 0.12 0.13 -0.09 -0.04 4.32 4.44 1rmlA13 THR 48 HG23 0.05 -0.03 -0.46 -0.04 1.22 0.75 1rmlA13 ARG 49 H 0.09 0.20 0.04 -0.55 8.46 8.23 1rmlA13 ARG 49 HA -0.51 0.04 0.15 -0.75 4.34 3.26 1rmlA13 ARG 49 HB2 -0.10 -0.00 0.11 -0.04 1.90 1.87 1rmlA13 ARG 49 HB3 -0.02 -0.04 0.04 -0.04 1.80 1.75 1rmlA13 ARG 49 HG2 -0.16 0.28 0.03 -0.04 1.67 1.78 1rmlA13 ARG 49 HG3 -0.13 -0.04 0.02 -0.04 1.67 1.48 1rmlA13 ARG 49 HD2 -0.02 -0.04 -0.06 -0.04 3.22 3.06 1rmlA13 ARG 49 HD3 0.01 0.03 -0.28 -0.04 3.22 2.94 1rmlA13 ASP 50 H 0.06 0.03 -0.44 -0.55 8.40 7.51 1rmlA13 ASP 50 HA 0.15 0.31 0.88 -0.75 4.63 5.21 1rmlA13 ASP 50 HB2 -0.00 -0.11 -0.06 -0.04 2.71 2.50 1rmlA13 ASP 50 HB3 -0.09 0.06 -0.08 -0.04 2.70 2.55 1rmlA13 ARG 51 H -0.97 0.23 0.07 -0.55 8.46 7.23 1rmlA13 ARG 51 HA -0.05 -0.03 0.34 -0.75 4.34 3.84 1rmlA13 ARG 51 HB2 -0.18 -0.06 0.04 -0.04 1.90 1.66 1rmlA13 ARG 51 HB3 -0.43 0.09 0.16 -0.04 1.80 1.58 1rmlA13 ARG 51 HG2 -0.52 -0.04 0.06 -0.04 1.67 1.13 1rmlA13 ARG 51 HG3 -0.30 -0.01 0.01 -0.04 1.67 1.33 1rmlA13 ARG 51 HD2 -1.10 0.06 0.05 -0.04 3.22 2.19 1rmlA13 ARG 51 HD3 -1.58 0.02 0.06 -0.04 3.22 1.68 1rmlA13 SER 52 H -0.03 -0.00 0.04 -0.55 8.46 7.91 1rmlA13 SER 52 HA -0.07 0.07 0.45 -0.75 4.49 4.18 1rmlA13 SER 52 HB2 -0.05 -0.05 0.16 -0.04 3.95 3.97 1rmlA13 SER 52 HB3 -0.07 0.27 -0.21 -0.04 3.93 3.88 1rmlA13 ASP 53 H -0.04 0.16 0.10 -0.55 8.40 8.06 1rmlA13 ASP 53 HA -0.01 0.30 0.88 -0.75 4.63 5.05 1rmlA13 ASP 53 HB2 0.01 -0.01 -0.16 -0.04 2.71 2.52 1rmlA13 ASP 53 HB3 0.02 -0.17 -0.13 -0.04 2.70 2.37 1rmlA13 GLN 54 H 0.01 0.16 0.12 -0.55 8.47 8.22 1rmlA13 GLN 54 HA -0.03 0.13 0.44 -0.75 4.36 4.14 1rmlA13 GLN 54 HB2 0.07 0.05 0.09 -0.04 2.15 2.31 1rmlA13 GLN 54 HB3 0.02 0.02 0.12 -0.04 2.02 2.14 1rmlA13 GLN 54 HG2 0.04 0.02 0.05 -0.04 2.40 2.47 1rmlA13 GLN 54 HG3 0.02 -0.02 0.11 -0.04 2.39 2.47 1rmlA13 GLN 54 HE21 0.11 -0.02 -0.15 -0.04 6.97 6.87 1rmlA13 GLN 54 HE22 0.12 0.34 0.03 -0.04 7.69 8.14 1rmlA13 HIS 55 H 0.04 -0.05 -0.50 -0.55 8.41 7.36 1rmlA13 HIS 55 HA -0.01 0.04 0.36 -0.75 4.63 4.27 1rmlA13 HIS 55 HB2 -0.01 -0.04 -0.36 -0.04 3.26 2.81 1rmlA13 HIS 55 HB3 -0.01 0.00 0.04 -0.04 3.20 3.19 1rmlA13 HIS 55 HD2 -0.01 -0.14 0.10 -0.04 6.97 6.87 1rmlA13 HIS 55 HE1 -0.01 -0.03 0.07 -0.04 7.75 7.74 1rmlA13 ILE 56 H 0.03 0.23 0.12 -0.55 8.25 8.08 1rmlA13 ILE 56 HA 0.06 -0.04 1.07 -0.75 4.18 4.52 1rmlA13 ILE 56 HB 0.07 0.34 0.26 -0.04 1.89 2.52 1rmlA13 ILE 56 HG12 0.09 0.07 0.05 -0.04 1.49 1.66 1rmlA13 ILE 56 HG13 0.03 -0.07 0.07 -0.04 1.21 1.19 1rmlA13 ILE 56 HG23 0.01 -0.04 -0.13 -0.04 0.93 0.73 1rmlA13 ILE 56 HD13 -0.01 0.01 -0.10 -0.04 0.88 0.74 1rmlA13 GLN 57 H 0.15 -0.02 -0.05 -0.55 8.47 8.00 1rmlA13 GLN 57 HA 0.06 0.17 0.48 -0.75 4.36 4.32 1rmlA13 GLN 57 HB2 0.10 -0.05 -0.03 -0.04 2.15 2.12 1rmlA13 GLN 57 HB3 0.05 0.11 0.04 -0.04 2.02 2.17 1rmlA13 GLN 57 HG2 0.08 0.17 0.15 -0.04 2.40 2.76 1rmlA13 GLN 57 HG3 0.22 -0.19 0.13 -0.04 2.39 2.50 1rmlA13 GLN 57 HE21 0.10 -0.04 0.08 -0.04 6.97 7.07 1rmlA13 GLN 57 HE22 0.21 -0.02 0.08 -0.04 7.69 7.91 1rmlA13 LEU 58 H 0.03 0.31 0.13 -0.55 8.37 8.30 1rmlA13 LEU 58 HA -0.02 0.05 0.55 -0.75 4.35 4.18 1rmlA13 LEU 58 HB2 -0.01 -0.05 -0.12 -0.04 1.64 1.42 1rmlA13 LEU 58 HB3 -0.04 -0.10 -0.03 -0.04 1.64 1.44 1rmlA13 LEU 58 HG -0.01 0.25 -0.24 -0.04 1.64 1.60 1rmlA13 LEU 58 HD13 -0.00 -0.05 -0.34 -0.04 0.93 0.49 1rmlA13 LEU 58 HD23 -0.07 -0.03 -0.13 -0.04 0.89 0.61 1rmlA13 GLN 59 H -0.02 0.20 -0.01 -0.55 8.47 8.09 1rmlA13 GLN 59 HA 0.02 0.06 0.43 -0.75 4.36 4.11 1rmlA13 GLN 59 HB2 -0.01 0.09 -0.22 -0.04 2.15 1.96 1rmlA13 GLN 59 HB3 -0.03 0.12 0.02 -0.04 2.02 2.09 1rmlA13 GLN 59 HG2 0.00 0.03 0.00 -0.04 2.40 2.39 1rmlA13 GLN 59 HG3 0.02 -0.08 0.19 -0.04 2.39 2.48 1rmlA13 GLN 59 HE21 0.03 -0.06 0.12 -0.04 6.97 7.02 1rmlA13 GLN 59 HE22 0.02 -0.02 0.07 -0.04 7.69 7.72 1rmlA13 LEU 60 H 0.04 0.20 0.18 -0.55 8.37 8.25 1rmlA13 LEU 60 HA 0.05 0.27 1.14 -0.75 4.35 5.06 1rmlA13 LEU 60 HB2 0.11 -0.01 0.05 -0.04 1.64 1.75 1rmlA13 LEU 60 HB3 0.08 0.07 0.16 -0.04 1.64 1.91 1rmlA13 LEU 60 HG 0.06 -0.12 -0.06 -0.04 1.64 1.47 1rmlA13 LEU 60 HD13 0.21 0.02 -0.02 -0.04 0.93 1.10 1rmlA13 LEU 60 HD23 -0.09 0.01 -0.20 -0.04 0.89 0.57 1rmlA13 SER 61 H 0.16 0.77 0.14 -0.55 8.46 8.99 1rmlA13 SER 61 HA 0.09 0.23 0.73 -0.75 4.49 4.79 1rmlA13 SER 61 HB2 0.08 0.08 -0.20 -0.04 3.95 3.87 1rmlA13 SER 61 HB3 0.21 -0.13 -0.22 -0.04 3.93 3.75 1rmlA13 ALA 62 H 0.14 0.14 0.02 -0.55 8.40 8.15 1rmlA13 ALA 62 HA 0.18 -0.14 0.61 -0.75 4.34 4.24 1rmlA13 ALA 62 HB3 0.12 0.04 0.11 -0.04 1.41 1.65 1rmlA13 GLU 63 H 0.20 0.22 0.44 -0.55 8.60 8.91 1rmlA13 GLU 63 HA 0.09 0.22 1.00 -0.75 4.29 4.84 1rmlA13 GLU 63 HB2 0.11 -0.02 0.14 -0.04 2.09 2.28 1rmlA13 GLU 63 HB3 0.23 0.06 0.02 -0.04 1.99 2.27 1rmlA13 GLU 63 HG2 0.48 -0.09 -0.16 -0.04 2.34 2.52 1rmlA13 GLU 63 HG3 0.18 0.22 -0.21 -0.04 2.34 2.49 1rmlA13 SER 64 H 0.11 0.16 0.25 -0.55 8.46 8.44 1rmlA13 SER 64 HA 0.06 0.01 0.30 -0.75 4.49 4.10 1rmlA13 SER 64 HB2 0.07 -0.03 -0.40 -0.04 3.95 3.55 1rmlA13 SER 64 HB3 0.05 0.07 0.08 -0.04 3.93 4.09 1rmlA13 VAL 65 H 0.04 0.11 0.16 -0.55 8.24 8.00 1rmlA13 VAL 65 HA 0.05 0.09 0.56 -0.75 4.13 4.07 1rmlA13 VAL 65 HB 0.02 0.04 0.09 -0.04 2.12 2.23 1rmlA13 VAL 65 HG13 0.03 0.01 0.04 -0.04 0.97 1.01 1rmlA13 VAL 65 HG23 0.02 0.01 0.06 -0.04 0.95 1.00 1rmlA13 GLY 66 H 0.04 0.58 0.38 -0.55 8.43 8.88 1rmlA13 GLY 66 HA2 0.04 0.04 0.31 -0.51 4.01 3.89 1rmlA13 GLY 66 HA3 0.02 0.01 0.36 -0.51 4.01 3.89 1rmlA13 GLU 67 H 0.08 0.22 -0.61 -0.55 8.60 7.75 1rmlA13 GLU 67 HA 0.05 -0.03 0.27 -0.75 4.29 3.83 1rmlA13 GLU 67 HB2 0.03 0.17 -0.45 -0.04 2.09 1.80 1rmlA13 GLU 67 HB3 0.05 -0.07 -0.10 -0.04 1.99 1.83 1rmlA13 GLU 67 HG2 -0.06 -0.09 -0.06 -0.04 2.34 2.09 1rmlA13 GLU 67 HG3 -0.01 0.08 0.10 -0.04 2.34 2.46 1rmlA13 VAL 68 H 0.11 0.40 0.31 -0.55 8.24 8.52 1rmlA13 VAL 68 HA 0.18 -0.06 0.99 -0.75 4.13 4.48 1rmlA13 VAL 68 HB 0.21 -0.10 0.16 -0.04 2.12 2.34 1rmlA13 VAL 68 HG13 0.19 -0.01 -0.10 -0.04 0.97 1.00 1rmlA13 VAL 68 HG23 0.31 0.08 -0.13 -0.04 0.95 1.17 1rmlA13 TYR 69 H 0.29 0.08 -0.34 -0.55 8.29 7.77 1rmlA13 TYR 69 HA 0.09 0.30 0.77 -0.75 4.56 4.96 1rmlA13 TYR 69 HB2 0.08 0.25 -0.02 -0.04 3.06 3.34 1rmlA13 TYR 69 HB3 0.14 0.02 -0.13 -0.04 2.98 2.96 1rmlA13 TYR 69 HD2 0.06 -0.00 -0.15 -0.04 7.15 7.02 1rmlA13 TYR 69 HE2 -0.06 0.00 -0.25 -0.04 6.85 6.50 1rmlA13 ILE 70 H 0.27 0.36 0.06 -0.55 8.25 8.39 1rmlA13 ILE 70 HA 0.07 0.19 0.92 -0.75 4.18 4.61 1rmlA13 ILE 70 HB 0.11 0.09 0.01 -0.04 1.89 2.06 1rmlA13 ILE 70 HG12 -0.04 0.02 -0.01 -0.04 1.49 1.42 1rmlA13 ILE 70 HG13 0.09 -0.06 -0.77 -0.04 1.21 0.42 1rmlA13 ILE 70 HG23 -0.01 -0.02 -0.09 -0.04 0.93 0.77 1rmlA13 ILE 70 HD13 -0.23 -0.01 -0.14 -0.04 0.88 0.45 1rmlA13 LYS 71 H -0.03 0.59 0.02 -0.55 8.42 8.45 1rmlA13 LYS 71 HA -0.33 0.17 0.72 -0.75 4.32 4.13 1rmlA13 LYS 71 HB2 -0.27 -0.00 -0.34 -0.04 1.87 1.22 1rmlA13 LYS 71 HB3 -0.21 -0.01 -0.07 -0.04 1.79 1.47 1rmlA13 LYS 71 HG2 -1.03 -0.00 -0.33 -0.04 1.46 0.05 1rmlA13 LYS 71 HG3 -1.60 0.06 -0.19 -0.04 1.46 -0.32 1rmlA13 LYS 71 HD2 -0.34 0.06 -0.22 -0.04 1.69 1.16 1rmlA13 LYS 71 HD3 -0.23 0.02 -0.21 -0.04 1.68 1.22 1rmlA13 LYS 71 HE2 -0.17 -0.05 -0.40 -0.04 2.99 2.33 1rmlA13 LYS 71 HE3 -0.18 -0.05 -1.14 -0.04 2.99 1.58 1rmlA13 SER 72 H -0.14 0.54 0.06 -0.55 8.46 8.37 1rmlA13 SER 72 HA -0.06 0.01 0.25 -0.75 4.49 3.94 1rmlA13 SER 72 HB2 -0.06 0.07 0.12 -0.04 3.95 4.04 1rmlA13 SER 72 HB3 -0.08 -0.24 0.19 -0.04 3.93 3.76 1rmlA13 THR 73 H -0.07 0.45 0.17 -0.55 8.28 8.29 1rmlA13 THR 73 HA -0.09 -0.06 0.22 -0.75 4.39 3.71 1rmlA13 THR 73 HB -0.05 0.07 0.07 -0.04 4.32 4.37 1rmlA13 THR 73 HG23 -0.01 -0.01 0.03 -0.04 1.22 1.18 1rmlA13 GLU 74 H -0.10 -0.01 0.21 -0.55 8.60 8.16 1rmlA13 GLU 74 HA -0.14 0.03 0.33 -0.75 4.29 3.76 1rmlA13 GLU 74 HB2 -0.12 0.00 -0.60 -0.04 2.09 1.33 1rmlA13 GLU 74 HB3 -0.39 -0.00 -0.09 -0.04 1.99 1.46 1rmlA13 GLU 74 HG2 -0.05 0.16 0.25 -0.04 2.34 2.66 1rmlA13 GLU 74 HG3 -0.08 -0.11 0.09 -0.04 2.34 2.21 1rmlA13 THR 75 H -0.12 0.38 0.20 -0.55 8.28 8.19 1rmlA13 THR 75 HA -0.09 0.25 0.87 -0.75 4.39 4.66 1rmlA13 THR 75 HB -0.05 0.02 -0.08 -0.04 4.32 4.17 1rmlA13 THR 75 HG23 -0.09 0.02 -0.19 -0.04 1.22 0.92 1rmlA13 GLY 76 H -0.11 0.15 0.08 -0.55 8.43 8.00 1rmlA13 GLY 76 HA2 -0.15 -0.02 0.11 -0.51 4.01 3.44 1rmlA13 GLY 76 HA3 -0.07 0.19 0.49 -0.51 4.01 4.12 1rmlA13 GLN 77 H -0.12 0.04 -0.07 -0.55 8.47 7.77 1rmlA13 GLN 77 HA -0.02 0.28 0.76 -0.75 4.36 4.63 1rmlA13 GLN 77 HB2 -0.05 -0.04 -0.10 -0.04 2.15 1.91 1rmlA13 GLN 77 HB3 -0.06 -0.05 -0.21 -0.04 2.02 1.66 1rmlA13 GLN 77 HG2 -0.03 0.15 -0.24 -0.04 2.40 2.24 1rmlA13 GLN 77 HG3 -0.01 0.10 -0.32 -0.04 2.39 2.11 1rmlA13 GLN 77 HE21 0.01 0.03 -0.14 -0.04 6.97 6.83 1rmlA13 GLN 77 HE22 0.00 0.02 -0.22 -0.04 7.69 7.46 1rmlA13 TYR 78 H 0.16 0.40 0.01 -0.55 8.29 8.32 1rmlA13 TYR 78 HA -0.02 0.19 0.80 -0.75 4.56 4.77 1rmlA13 TYR 78 HB2 -0.06 0.16 0.23 -0.04 3.06 3.34 1rmlA13 TYR 78 HB3 -0.02 0.03 0.12 -0.04 2.98 3.07 1rmlA13 TYR 78 HD2 0.06 0.08 -0.03 -0.04 7.15 7.21 1rmlA13 TYR 78 HE2 -0.01 0.01 -0.10 -0.04 6.85 6.71 1rmlA13 LEU 79 H -0.01 0.07 0.10 -0.55 8.37 7.98 1rmlA13 LEU 79 HA -0.04 -0.07 0.18 -0.75 4.35 3.67 1rmlA13 LEU 79 HB2 0.03 -0.09 0.05 -0.04 1.64 1.60 1rmlA13 LEU 79 HB3 0.14 0.05 -0.03 -0.04 1.64 1.76 1rmlA13 LEU 79 HG 0.22 0.06 0.00 -0.04 1.64 1.88 1rmlA13 LEU 79 HD13 0.03 -0.01 -0.06 -0.04 0.93 0.84 1rmlA13 LEU 79 HD23 0.05 -0.01 -0.06 -0.04 0.89 0.82 1rmlA13 ALA 80 H -0.07 0.09 0.30 -0.55 8.40 8.17 1rmlA13 ALA 80 HA -0.38 0.29 0.57 -0.75 4.34 4.06 1rmlA13 ALA 80 HB3 -0.33 0.00 -0.10 -0.04 1.41 0.95 1rmlA13 MET 81 H 0.06 0.25 -0.01 -0.55 8.47 8.22 1rmlA13 MET 81 HA 0.20 0.12 0.62 -0.75 4.52 4.71 1rmlA13 MET 81 HB2 0.02 -0.03 -0.12 -0.04 2.15 1.97 1rmlA13 MET 81 HB3 0.15 -0.02 0.11 -0.04 2.03 2.23 1rmlA13 MET 81 HG2 0.09 -0.09 -0.44 -0.04 2.63 2.16 1rmlA13 MET 81 HG3 0.21 0.02 -0.11 -0.04 2.56 2.63 1rmlA13 MET 81 HE3 -0.01 0.09 -0.11 -0.04 2.10 2.03 1rmlA13 ASP 82 H 0.05 0.33 -0.05 -0.55 8.40 8.18 1rmlA13 ASP 82 HA -0.20 0.07 0.29 -0.75 4.63 4.03 1rmlA13 ASP 82 HB2 -0.21 -0.14 0.00 -0.04 2.71 2.33 1rmlA13 ASP 82 HB3 -0.31 -0.02 0.14 -0.04 2.70 2.47 1rmlA13 THR 83 H -0.03 0.16 0.18 -0.55 8.28 8.05 1rmlA13 THR 83 HA 0.21 0.20 0.47 -0.75 4.39 4.52 1rmlA13 THR 83 HB 0.20 0.05 0.11 -0.04 4.32 4.63 1rmlA13 THR 83 HG23 0.12 0.03 0.10 -0.04 1.22 1.43 1rmlA13 ASP 84 H -0.04 -0.03 -0.62 -0.55 8.40 7.16 1rmlA13 ASP 84 HA 0.08 0.20 0.54 -0.75 4.63 4.69 1rmlA13 ASP 84 HB2 -0.08 -0.06 0.02 -0.04 2.71 2.55 1rmlA13 ASP 84 HB3 -0.10 0.02 0.04 -0.04 2.70 2.62 1rmlA13 GLY 85 H -0.00 0.51 -0.62 -0.55 8.43 7.77 1rmlA13 GLY 85 HA2 0.01 0.13 0.20 -0.51 4.01 3.84 1rmlA13 GLY 85 HA3 -1.58 -0.07 0.41 -0.51 4.01 2.26 1rmlA13 LEU 86 H -0.12 -0.01 -0.52 -0.55 8.37 7.18 1rmlA13 LEU 86 HA -0.10 0.27 0.94 -0.75 4.35 4.70 1rmlA13 LEU 86 HB2 -0.12 0.05 -0.14 -0.04 1.64 1.39 1rmlA13 LEU 86 HB3 -0.07 -0.08 0.03 -0.04 1.64 1.47 1rmlA13 LEU 86 HG -0.07 0.03 -0.05 -0.04 1.64 1.52 1rmlA13 LEU 86 HD13 -0.04 -0.02 -0.04 -0.04 0.93 0.80 1rmlA13 LEU 86 HD23 0.01 0.01 -0.12 -0.04 0.89 0.74 1rmlA13 LEU 87 H 0.02 0.23 0.08 -0.55 8.37 8.15 1rmlA13 LEU 87 HA 0.15 0.22 0.56 -0.75 4.35 4.52 1rmlA13 LEU 87 HB2 0.07 -0.02 0.12 -0.04 1.64 1.77 1rmlA13 LEU 87 HB3 0.10 -0.07 -0.01 -0.04 1.64 1.61 1rmlA13 LEU 87 HG 0.23 0.08 0.08 -0.04 1.64 2.00 1rmlA13 LEU 87 HD13 0.19 -0.02 -0.02 -0.04 0.93 1.04 1rmlA13 LEU 87 HD23 0.14 -0.02 -0.03 -0.04 0.89 0.94 1rmlA13 TYR 88 H 0.18 0.81 0.32 -0.55 8.29 9.05 1rmlA13 TYR 88 HA 0.01 0.04 0.46 -0.75 4.56 4.33 1rmlA13 TYR 88 HB2 0.00 0.10 0.10 -0.04 3.06 3.22 1rmlA13 TYR 88 HB3 -0.00 0.24 -0.39 -0.04 2.98 2.79 1rmlA13 TYR 88 HD2 -0.00 0.02 -0.27 -0.04 7.15 6.85 1rmlA13 TYR 88 HE2 -0.01 -0.02 -0.21 -0.04 6.85 6.58 1rmlA13 GLY 89 H -0.09 0.24 0.03 -0.55 8.43 8.07 1rmlA13 GLY 89 HA2 -0.40 0.51 0.69 -0.51 4.01 4.30 1rmlA13 GLY 89 HA3 -0.15 -0.08 -0.11 -0.51 4.01 3.16 1rmlA13 SER 90 H -0.29 0.41 0.13 -0.55 8.46 8.16 1rmlA13 SER 90 HA -0.03 0.28 0.97 -0.75 4.49 4.96 1rmlA13 SER 90 HB2 -0.11 0.02 -0.11 -0.04 3.95 3.71 1rmlA13 SER 90 HB3 -0.03 -0.00 -0.00 -0.04 3.93 3.85 1rmlA13 GLN 91 H 0.04 0.19 0.13 -0.55 8.47 8.28 1rmlA13 GLN 91 HA 0.12 0.19 0.57 -0.75 4.36 4.48 1rmlA13 GLN 91 HB2 0.04 0.02 0.12 -0.04 2.15 2.29 1rmlA13 GLN 91 HB3 0.03 -0.01 0.06 -0.04 2.02 2.06 1rmlA13 GLN 91 HG2 0.06 0.00 0.23 -0.04 2.40 2.65 1rmlA13 GLN 91 HG3 0.06 0.07 0.10 -0.04 2.39 2.57 1rmlA13 GLN 91 HE21 0.01 -0.01 0.01 -0.04 6.97 6.95 1rmlA13 GLN 91 HE22 0.01 -0.01 0.01 -0.04 7.69 7.67 1rmlA13 THR 92 H -0.01 -0.05 -0.63 -0.55 8.28 7.04 1rmlA13 THR 92 HA -0.07 0.30 0.89 -0.75 4.39 4.75 1rmlA13 THR 92 HB -0.01 0.04 0.00 -0.04 4.32 4.31 1rmlA13 THR 92 HG23 0.01 0.00 -0.13 -0.04 1.22 1.06 1rmlA13 PRO 93 HA -0.15 0.05 0.59 -0.51 4.44 4.41 1rmlA13 PRO 93 HB2 -0.25 0.01 0.04 -0.04 2.28 2.04 1rmlA13 PRO 93 HB3 -1.27 0.04 0.05 -0.04 2.02 0.79 1rmlA13 PRO 93 HG2 -0.47 0.02 0.09 -0.04 2.03 1.62 1rmlA13 PRO 93 HG3 -1.58 0.05 0.01 -0.04 2.03 0.47 1rmlA13 PRO 93 HD2 -0.20 0.09 0.15 -0.04 3.68 3.68 1rmlA13 PRO 93 HD3 -0.28 0.33 -0.33 -0.04 3.65 3.33 1rmlA13 ASN 94 H -0.06 0.10 0.33 -0.55 8.53 8.35 1rmlA13 ASN 94 HA 0.05 0.30 0.78 -0.75 4.76 5.14 1rmlA13 ASN 94 HB2 -0.02 -0.02 0.02 -0.04 2.88 2.82 1rmlA13 ASN 94 HB3 -0.01 -0.12 0.17 -0.04 2.79 2.79 1rmlA13 ASN 94 HD21 -0.01 0.04 -0.06 -0.04 7.03 6.96 1rmlA13 ASN 94 HD22 -0.00 -0.05 0.02 -0.04 7.74 7.67 1rmlA13 GLU 95 H -0.03 0.22 0.12 -0.55 8.60 8.37 1rmlA13 GLU 95 HA -0.11 0.08 0.28 -0.75 4.29 3.79 1rmlA13 GLU 95 HB2 -0.03 -0.04 0.12 -0.04 2.09 2.10 1rmlA13 GLU 95 HB3 -0.05 0.09 -0.10 -0.04 1.99 1.89 1rmlA13 GLU 95 HG2 -0.03 0.07 0.02 -0.04 2.34 2.36 1rmlA13 GLU 95 HG3 -0.04 -0.00 0.05 -0.04 2.34 2.31 1rmlA13 GLU 96 H -0.04 -0.02 -0.49 -0.55 8.60 7.51 1rmlA13 GLU 96 HA -0.05 0.02 0.34 -0.75 4.29 3.84 1rmlA13 GLU 96 HB2 0.03 0.01 0.04 -0.04 2.09 2.13 1rmlA13 GLU 96 HB3 0.02 -0.04 0.08 -0.04 1.99 2.01 1rmlA13 GLU 96 HG2 0.12 0.06 -0.32 -0.04 2.34 2.17 1rmlA13 GLU 96 HG3 0.10 0.01 -0.10 -0.04 2.34 2.31 1rmlA13 CYS 97 H -0.10 -0.09 0.09 -0.55 8.50 7.85 1rmlA13 CYS 97 HA -0.19 0.08 0.61 -0.75 4.58 4.32 1rmlA13 CYS 97 HB2 -0.02 0.18 0.12 -0.04 2.97 3.21 1rmlA13 CYS 97 HB3 -0.09 -0.12 0.29 -0.04 2.97 3.00 1rmlA13 LEU 98 H -0.33 0.44 -0.31 -0.55 8.37 7.62 1rmlA13 LEU 98 HA -0.54 0.08 0.34 -0.75 4.35 3.47 1rmlA13 LEU 98 HB2 -0.30 0.01 -0.01 -0.04 1.64 1.30 1rmlA13 LEU 98 HB3 -0.21 -0.10 0.00 -0.04 1.64 1.29 1rmlA13 LEU 98 HG -1.88 -0.03 -0.25 -0.04 1.64 -0.57 1rmlA13 LEU 98 HD13 -0.11 -0.01 -0.18 -0.04 0.93 0.58 1rmlA13 LEU 98 HD23 -0.23 -0.07 -0.41 -0.04 0.89 0.14 1rmlA13 PHE 99 H -0.00 0.15 0.29 -0.55 8.34 8.22 1rmlA13 PHE 99 HA -0.00 0.01 0.66 -0.75 4.62 4.53 1rmlA13 PHE 99 HB2 -0.09 0.11 -0.22 -0.04 3.15 2.91 1rmlA13 PHE 99 HB3 0.10 -0.11 -0.17 -0.04 3.06 2.83 1rmlA13 PHE 99 HD2 -0.05 -0.07 -0.36 -0.04 7.28 6.76 1rmlA13 PHE 99 HE2 0.03 -0.05 -0.20 -0.04 7.38 7.12 1rmlA13 PHE 99 HZ 0.08 0.03 -0.14 -0.04 7.32 7.24 1rmlA13 LEU 100 H 0.22 0.53 0.13 -0.55 8.37 8.70 1rmlA13 LEU 100 HA 0.08 0.20 -0.07 -0.75 4.35 3.81 1rmlA13 LEU 100 HB2 0.05 0.21 0.17 -0.04 1.64 2.03 1rmlA13 LEU 100 HB3 0.00 -0.05 0.04 -0.04 1.64 1.59 1rmlA13 LEU 100 HG 0.02 0.24 0.15 -0.04 1.64 2.01 1rmlA13 LEU 100 HD13 -0.02 -0.01 0.04 -0.04 0.93 0.91 1rmlA13 LEU 100 HD23 -0.01 -0.05 0.07 -0.04 0.89 0.86 1rmlA13 GLU 101 H 0.13 0.09 0.13 -0.55 8.60 8.41 1rmlA13 GLU 101 HA 0.03 0.22 0.74 -0.75 4.29 4.52 1rmlA13 GLU 101 HB2 0.38 0.05 -0.05 -0.04 2.09 2.44 1rmlA13 GLU 101 HB3 0.14 -0.01 0.00 -0.04 1.99 2.09 1rmlA13 GLU 101 HG2 -0.11 -0.10 -0.14 -0.04 2.34 1.95 1rmlA13 GLU 101 HG3 -0.46 0.11 -0.12 -0.04 2.34 1.83 1rmlA13 ARG 102 H -0.04 0.13 -0.15 -0.55 8.46 7.85 1rmlA13 ARG 102 HA 0.01 0.12 0.81 -0.75 4.34 4.53 1rmlA13 ARG 102 HB2 0.01 0.08 0.10 -0.04 1.90 2.05 1rmlA13 ARG 102 HB3 0.00 0.06 -0.01 -0.04 1.80 1.81 1rmlA13 ARG 102 HG2 -0.00 0.03 -0.01 -0.04 1.67 1.65 1rmlA13 ARG 102 HG3 0.01 0.05 -0.04 -0.04 1.67 1.65 1rmlA13 ARG 102 HD2 -0.02 0.01 -0.23 -0.04 3.22 2.94 1rmlA13 ARG 102 HD3 -0.01 -0.07 -0.66 -0.04 3.22 2.43 1rmlA13 LEU 103 H 0.03 0.24 -0.02 -0.55 8.37 8.07 1rmlA13 LEU 103 HA 0.02 -0.08 0.35 -0.75 4.35 3.89 1rmlA13 LEU 103 HB2 0.01 0.33 0.16 -0.04 1.64 2.10 1rmlA13 LEU 103 HB3 0.02 -0.00 -0.15 -0.04 1.64 1.46 1rmlA13 LEU 103 HG 0.04 -0.14 -0.44 -0.04 1.64 1.07 1rmlA13 LEU 103 HD13 -0.01 -0.03 -0.07 -0.04 0.93 0.78 1rmlA13 LEU 103 HD23 0.01 0.02 -0.10 -0.04 0.89 0.78 1rmlA13 GLU 104 H 0.09 -0.04 0.05 -0.55 8.60 8.15 1rmlA13 GLU 104 HA 0.19 0.27 0.80 -0.75 4.29 4.78 1rmlA13 GLU 104 HB2 0.19 0.06 0.08 -0.04 2.09 2.39 1rmlA13 GLU 104 HB3 0.08 -0.18 0.13 -0.04 1.99 1.97 1rmlA13 GLU 104 HG2 0.05 0.09 0.01 -0.04 2.34 2.45 1rmlA13 GLU 104 HG3 -0.24 -0.04 -0.03 -0.04 2.34 1.99 1rmlA13 GLU 105 H 0.17 -0.16 -0.02 -0.55 8.60 8.05 1rmlA13 GLU 105 HA 0.09 0.34 0.92 -0.75 4.29 4.89 1rmlA13 GLU 105 HB2 0.19 0.07 -0.07 -0.04 2.09 2.24 1rmlA13 GLU 105 HB3 0.45 -0.22 0.13 -0.04 1.99 2.31 1rmlA13 GLU 105 HG2 0.09 0.12 -0.22 -0.04 2.34 2.29 1rmlA13 GLU 105 HG3 0.15 0.05 -0.02 -0.04 2.34 2.47 1rmlA13 ASN 106 H 0.04 -0.01 0.05 -0.55 8.53 8.06 1rmlA13 ASN 106 HA -0.07 0.11 0.37 -0.75 4.76 4.41 1rmlA13 ASN 106 HB2 -0.03 0.14 -0.31 -0.04 2.88 2.64 1rmlA13 ASN 106 HB3 -0.11 -0.00 0.14 -0.04 2.79 2.78 1rmlA13 ASN 106 HD21 -0.04 0.17 0.18 -0.04 7.03 7.30 1rmlA13 ASN 106 HD22 -0.06 -0.02 0.04 -0.04 7.74 7.67 1rmlA13 HIS 107 H -0.11 -0.00 0.14 -0.55 8.41 7.89 1rmlA13 HIS 107 HA -0.17 0.15 0.46 -0.75 4.63 4.31 1rmlA13 HIS 107 HB2 -0.76 -0.20 -0.25 -0.04 3.26 2.01 1rmlA13 HIS 107 HB3 -0.59 0.04 -0.02 -0.04 3.20 2.59 1rmlA13 HIS 107 HD2 -0.10 -0.00 0.13 -0.04 6.97 6.95 1rmlA13 HIS 107 HE1 -0.05 -0.05 0.05 -0.04 7.75 7.66 1rmlA13 TYR 108 H -0.36 -0.18 0.14 -0.55 8.29 7.33 1rmlA13 TYR 108 HA 0.08 0.45 0.80 -0.75 4.56 5.13 1rmlA13 TYR 108 HB2 -0.04 -0.21 0.14 -0.04 3.06 2.91 1rmlA13 TYR 108 HB3 0.01 0.15 0.03 -0.04 2.98 3.12 1rmlA13 TYR 108 HD2 0.02 -0.04 -0.24 -0.04 7.15 6.84 1rmlA13 TYR 108 HE2 0.01 0.07 -0.07 -0.04 6.85 6.81 1rmlA13 ASN 109 H 0.06 0.15 0.12 -0.55 8.53 8.31 1rmlA13 ASN 109 HA -0.12 0.01 0.40 -0.75 4.76 4.30 1rmlA13 ASN 109 HB2 -0.13 0.05 -0.05 -0.04 2.88 2.71 1rmlA13 ASN 109 HB3 -0.70 -0.06 0.11 -0.04 2.79 2.10 1rmlA13 ASN 109 HD21 0.04 -0.00 -0.03 -0.04 7.03 7.00 1rmlA13 ASN 109 HD22 0.08 -0.03 -0.19 -0.04 7.74 7.56 1rmlA13 THR 110 H -0.07 -0.05 0.06 -0.55 8.28 7.68 1rmlA13 THR 110 HA -0.13 0.18 0.48 -0.75 4.39 4.17 1rmlA13 THR 110 HB 0.33 0.09 0.03 -0.04 4.32 4.72 1rmlA13 THR 110 HG23 -0.14 -0.01 -0.17 -0.04 1.22 0.86 1rmlA13 TYR 111 H -0.03 0.10 0.28 -0.55 8.29 8.09 1rmlA13 TYR 111 HA -0.03 0.31 0.44 -0.75 4.56 4.53 1rmlA13 TYR 111 HB2 -0.72 -0.05 -0.11 -0.04 3.06 2.13 1rmlA13 TYR 111 HB3 -0.22 -0.11 -0.21 -0.04 2.98 2.40 1rmlA13 TYR 111 HD2 0.02 -0.07 -0.07 -0.04 7.15 6.99 1rmlA13 TYR 111 HE2 0.17 -0.07 -0.03 -0.04 6.85 6.88 1rmlA13 ILE 112 H 0.30 0.08 -0.11 -0.55 8.25 7.97 1rmlA13 ILE 112 HA 0.03 0.03 0.32 -0.75 4.18 3.81 1rmlA13 ILE 112 HB -0.28 0.08 -0.34 -0.04 1.89 1.31 1rmlA13 ILE 112 HG12 -0.51 0.00 -0.54 -0.04 1.49 0.40 1rmlA13 ILE 112 HG13 -1.65 0.18 0.08 -0.04 1.21 -0.22 1rmlA13 ILE 112 HG23 -0.08 0.01 -0.29 -0.04 0.93 0.52 1rmlA13 ILE 112 HD13 -1.00 -0.02 -0.06 -0.04 0.88 -0.25 1rmlA13 SER 113 H 0.40 0.58 -0.03 -0.55 8.46 8.87 1rmlA13 SER 113 HA -0.04 0.12 0.36 -0.75 4.49 4.18 1rmlA13 SER 113 HB2 0.24 0.09 0.10 -0.04 3.95 4.34 1rmlA13 SER 113 HB3 0.31 0.16 0.14 -0.04 3.93 4.50 1rmlA13 LYS 114 H -0.06 0.33 0.24 -0.55 8.42 8.37 1rmlA13 LYS 114 HA 0.00 0.05 0.45 -0.75 4.32 4.07 1rmlA13 LYS 114 HB2 -0.02 -0.18 -0.03 -0.04 1.87 1.60 1rmlA13 LYS 114 HB3 -0.09 0.45 -0.01 -0.04 1.79 2.10 1rmlA13 LYS 114 HG2 -0.03 -0.06 0.17 -0.04 1.46 1.49 1rmlA13 LYS 114 HG3 -0.01 0.08 0.09 -0.04 1.46 1.57 1rmlA13 LYS 114 HD2 -0.08 -0.04 0.01 -0.04 1.69 1.54 1rmlA13 LYS 114 HD3 -0.06 -0.06 -0.01 -0.04 1.68 1.50 1rmlA13 LYS 114 HE2 -0.02 0.11 0.04 -0.04 2.99 3.08 1rmlA13 LYS 114 HE3 -0.03 -0.06 0.01 -0.04 2.99 2.87 1rmlA13 LYS 115 H -0.00 0.09 -0.56 -0.55 8.42 7.39 1rmlA13 LYS 115 HA -0.02 0.14 0.66 -0.75 4.32 4.34 1rmlA13 LYS 115 HB2 0.02 0.06 0.09 -0.04 1.87 1.99 1rmlA13 LYS 115 HB3 0.14 0.14 -0.01 -0.04 1.79 2.02 1rmlA13 LYS 115 HG2 0.01 0.04 0.08 -0.04 1.46 1.55 1rmlA13 LYS 115 HG3 0.00 -0.11 -0.07 -0.04 1.46 1.24 1rmlA13 LYS 115 HD2 0.04 -0.05 0.01 -0.04 1.69 1.65 1rmlA13 LYS 115 HD3 0.08 0.01 -0.04 -0.04 1.68 1.70 1rmlA13 LYS 115 HE2 0.11 -0.09 0.00 -0.04 2.99 2.98 1rmlA13 LYS 115 HE3 0.10 0.06 0.08 -0.04 2.99 3.20 1rmlA13 HIS 116 H 0.07 0.86 -0.32 -0.55 8.41 8.48 1rmlA13 HIS 116 HA -0.22 0.09 0.62 -0.75 4.63 4.36 1rmlA13 HIS 116 HB2 0.19 0.04 -0.05 -0.04 3.26 3.39 1rmlA13 HIS 116 HB3 -0.18 -0.11 0.27 -0.04 3.20 3.14 1rmlA13 HIS 116 HD2 0.02 0.06 -0.12 -0.04 6.97 6.88 1rmlA13 HIS 116 HE1 -0.49 -0.01 0.09 -0.04 7.75 7.30 1rmlA13 ALA 117 H -0.07 0.25 -0.06 -0.55 8.40 7.97 1rmlA13 ALA 117 HA -0.06 0.05 0.40 -0.75 4.34 3.98 1rmlA13 ALA 117 HB3 -0.05 0.03 0.02 -0.04 1.41 1.37 1rmlA13 GLU 118 H -0.22 0.03 -0.54 -0.55 8.60 7.32 1rmlA13 GLU 118 HA -0.12 0.19 0.58 -0.75 4.29 4.18 1rmlA13 GLU 118 HB2 -0.17 0.02 0.02 -0.04 2.09 1.92 1rmlA13 GLU 118 HB3 -0.30 -0.02 0.02 -0.04 1.99 1.65 1rmlA13 GLU 118 HG2 -0.21 0.01 -0.21 -0.04 2.34 1.89 1rmlA13 GLU 118 HG3 -0.13 0.02 0.05 -0.04 2.34 2.24 1rmlA13 LYS 119 H -0.34 0.18 -0.17 -0.55 8.42 7.53 1rmlA13 LYS 119 HA -0.10 0.22 0.78 -0.75 4.32 4.47 1rmlA13 LYS 119 HB2 -0.93 -0.05 0.07 -0.04 1.87 0.92 1rmlA13 LYS 119 HB3 -1.20 0.05 0.04 -0.04 1.79 0.65 1rmlA13 LYS 119 HG2 0.13 0.02 0.07 -0.04 1.46 1.63 1rmlA13 LYS 119 HG3 -0.14 0.02 -0.02 -0.04 1.46 1.29 1rmlA13 LYS 119 HD2 -0.23 -0.01 -0.02 -0.04 1.69 1.39 1rmlA13 LYS 119 HD3 -0.53 0.00 -0.03 -0.04 1.68 1.08 1rmlA13 LYS 119 HE2 0.50 -0.00 -0.04 -0.04 2.99 3.41 1rmlA13 LYS 119 HE3 0.15 0.00 -0.01 -0.04 2.99 3.09 1rmlA13 ASN 120 H -0.10 0.04 -0.50 -0.55 8.53 7.42 1rmlA13 ASN 120 HA -0.09 0.03 0.22 -0.75 4.76 4.16 1rmlA13 ASN 120 HB2 0.19 0.09 -0.48 -0.04 2.88 2.63 1rmlA13 ASN 120 HB3 0.28 -0.03 0.38 -0.04 2.79 3.37 1rmlA13 ASN 120 HD21 0.09 -0.01 0.03 -0.04 7.03 7.10 1rmlA13 ASN 120 HD22 0.39 -0.13 0.10 -0.04 7.74 8.07 1rmlA13 TRP 121 H 0.11 0.20 -0.15 -0.55 7.97 7.59 1rmlA13 TRP 121 HA -0.13 0.27 0.56 -0.75 4.62 4.57 1rmlA13 TRP 121 HB2 0.08 -0.02 0.25 -0.04 3.23 3.50 1rmlA13 TRP 121 HB3 0.02 0.01 0.19 -0.04 3.23 3.40 1rmlA13 TRP 121 HD1 -0.17 0.14 -0.06 -0.04 7.22 7.09 1rmlA13 TRP 121 HE1 0.14 -0.05 -0.26 -0.04 10.20 9.99 1rmlA13 TRP 121 HE3 -0.40 0.00 0.07 -0.04 7.59 7.21 1rmlA13 TRP 121 HZ2 0.08 0.01 -0.10 -0.04 7.44 7.39 1rmlA13 TRP 121 HZ3 -1.05 0.03 -0.24 -0.04 7.13 5.82 1rmlA13 TRP 121 HH2 -0.03 0.07 -0.03 -0.04 7.19 7.16 1rmlA13 PHE 122 H 0.37 0.71 0.35 -0.55 8.34 9.21 1rmlA13 PHE 122 HA 0.14 0.05 0.29 -0.75 4.62 4.34 1rmlA13 PHE 122 HB2 0.02 0.02 -0.13 -0.04 3.15 3.02 1rmlA13 PHE 122 HB3 -0.00 -0.35 0.08 -0.04 3.06 2.74 1rmlA13 PHE 122 HD2 0.02 0.18 0.07 -0.04 7.28 7.51 1rmlA13 PHE 122 HE2 0.08 -0.05 0.01 -0.04 7.38 7.38 1rmlA13 PHE 122 HZ -0.15 -0.03 -0.00 -0.04 7.32 7.10 1rmlA13 VAL 123 H 0.28 0.16 -0.01 -0.55 8.24 8.13 1rmlA13 VAL 123 HA 0.25 0.28 0.74 -0.75 4.13 4.64 1rmlA13 VAL 123 HB -0.04 0.02 -0.20 -0.04 2.12 1.86 1rmlA13 VAL 123 HG13 -0.05 0.02 -0.17 -0.04 0.97 0.74 1rmlA13 VAL 123 HG23 0.17 0.00 0.03 -0.04 0.95 1.10 1rmlA13 GLY 124 H 0.11 0.07 -0.23 -0.55 8.43 7.84 1rmlA13 GLY 124 HA2 -0.13 0.39 0.34 -0.51 4.01 4.10 1rmlA13 GLY 124 HA3 -0.25 -0.14 -0.49 -0.51 4.01 2.62 1rmlA13 LEU 125 H 0.26 0.25 -0.00 -0.55 8.37 8.32 1rmlA13 LEU 125 HA 0.00 0.01 0.32 -0.75 4.35 3.93 1rmlA13 LEU 125 HB2 -0.05 -0.02 -0.11 -0.04 1.64 1.41 1rmlA13 LEU 125 HB3 -0.01 -0.08 -0.09 -0.04 1.64 1.42 1rmlA13 LEU 125 HG 0.16 0.14 -0.05 -0.04 1.64 1.84 1rmlA13 LEU 125 HD13 0.17 0.01 -0.06 -0.04 0.93 1.01 1rmlA13 LEU 125 HD23 0.04 0.01 -0.40 -0.04 0.89 0.50 1rmlA13 LYS 126 H -0.06 0.17 0.14 -0.55 8.42 8.12 1rmlA13 LYS 126 HA -0.09 0.01 0.32 -0.75 4.32 3.81 1rmlA13 LYS 126 HB2 -0.06 0.10 0.13 -0.04 1.87 2.00 1rmlA13 LYS 126 HB3 -0.08 -0.05 0.03 -0.04 1.79 1.66 1rmlA13 LYS 126 HG2 -0.06 -0.05 0.03 -0.04 1.46 1.34 1rmlA13 LYS 126 HG3 -0.04 0.08 0.04 -0.04 1.46 1.50 1rmlA13 LYS 126 HD2 -0.04 -0.02 -0.13 -0.04 1.69 1.46 1rmlA13 LYS 126 HD3 -0.04 -0.01 -0.26 -0.04 1.68 1.32 1rmlA13 LYS 126 HE2 -0.02 -0.00 -0.04 -0.04 2.99 2.88 1rmlA13 LYS 126 HE3 -0.02 0.04 -0.02 -0.04 2.99 2.94 1rmlA13 LYS 127 H -0.12 0.04 0.05 -0.55 8.42 7.83 1rmlA13 LYS 127 HA -0.27 0.14 0.37 -0.75 4.32 3.81 1rmlA13 LYS 127 HB2 -0.03 0.05 -0.00 -0.04 1.87 1.85 1rmlA13 LYS 127 HB3 -0.12 -0.15 0.03 -0.04 1.79 1.50 1rmlA13 LYS 127 HG2 -0.11 -0.20 0.13 -0.04 1.46 1.24 1rmlA13 LYS 127 HG3 -0.08 0.02 0.10 -0.04 1.46 1.45 1rmlA13 LYS 127 HD2 -0.02 0.03 0.12 -0.04 1.69 1.77 1rmlA13 LYS 127 HD3 -0.05 -0.01 0.08 -0.04 1.68 1.66 1rmlA13 LYS 127 HE2 -0.04 0.03 0.00 -0.04 2.99 2.94 1rmlA13 LYS 127 HE3 -0.04 0.01 -0.20 -0.04 2.99 2.71 1rmlA13 ASN 128 H -0.32 0.80 0.38 -0.55 8.53 8.85 1rmlA13 ASN 128 HA 0.08 0.17 0.81 -0.75 4.76 5.06 1rmlA13 ASN 128 HB2 -0.04 -0.07 -0.28 -0.04 2.88 2.44 1rmlA13 ASN 128 HB3 0.00 0.05 -0.20 -0.04 2.79 2.60 1rmlA13 ASN 128 HD21 0.01 -0.02 -0.03 -0.04 7.03 6.95 1rmlA13 ASN 128 HD22 0.01 0.02 -0.08 -0.04 7.74 7.65 1rmlA13 GLY 129 H -0.18 0.19 0.14 -0.55 8.43 8.03 1rmlA13 GLY 129 HA2 0.24 -0.06 0.21 -0.51 4.01 3.88 1rmlA13 GLY 129 HA3 0.24 0.21 0.91 -0.51 4.01 4.86 1rmlA13 SER 130 H -0.09 0.08 -0.02 -0.55 8.46 7.88 1rmlA13 SER 130 HA 0.01 -0.03 0.44 -0.75 4.49 4.16 1rmlA13 SER 130 HB2 0.01 0.02 0.24 -0.04 3.95 4.18 1rmlA13 SER 130 HB3 0.00 0.04 -0.45 -0.04 3.93 3.48 1rmlA13 CYS 131 H 0.00 0.04 0.19 -0.55 8.50 8.19 1rmlA13 CYS 131 HA -0.01 -0.10 0.36 -0.75 4.58 4.07 1rmlA13 CYS 131 HB2 0.01 -0.04 0.25 -0.04 2.97 3.15 1rmlA13 CYS 131 HB3 -0.01 0.11 -0.01 -0.04 2.97 3.02 1rmlA13 LYS 132 H -0.03 0.09 0.20 -0.55 8.42 8.12 1rmlA13 LYS 132 HA -0.06 0.21 0.94 -0.75 4.32 4.66 1rmlA13 LYS 132 HB2 -0.05 -0.28 0.15 -0.04 1.87 1.65 1rmlA13 LYS 132 HB3 -0.08 0.28 0.02 -0.04 1.79 1.97 1rmlA13 LYS 132 HG2 -0.04 -0.01 0.12 -0.04 1.46 1.49 1rmlA13 LYS 132 HG3 -0.05 -0.04 0.14 -0.04 1.46 1.46 1rmlA13 LYS 132 HD2 -0.04 0.06 0.12 -0.04 1.69 1.78 1rmlA13 LYS 132 HD3 -0.05 0.11 -0.25 -0.04 1.68 1.46 1rmlA13 LYS 132 HE2 -0.04 -0.07 -0.01 -0.04 2.99 2.83 1rmlA13 LYS 132 HE3 -0.03 -0.03 0.03 -0.04 2.99 2.91 1rmlA13 ARG 133 H -0.13 0.11 0.05 -0.55 8.46 7.94 1rmlA13 ARG 133 HA -0.25 0.24 0.73 -0.75 4.34 4.31 1rmlA13 ARG 133 HB2 -0.27 0.04 0.04 -0.04 1.90 1.67 1rmlA13 ARG 133 HB3 -0.15 -0.02 -0.01 -0.04 1.80 1.59 1rmlA13 ARG 133 HG2 -0.11 -0.03 -0.00 -0.04 1.67 1.49 1rmlA13 ARG 133 HG3 -0.17 -0.01 -0.35 -0.04 1.67 1.10 1rmlA13 ARG 133 HD2 -0.11 -0.00 -0.04 -0.04 3.22 3.03 1rmlA13 ARG 133 HD3 -0.07 -0.02 -0.02 -0.04 3.22 3.06 1rmlA13 GLY 134 H -0.79 0.26 0.13 -0.55 8.43 7.48 1rmlA13 GLY 134 HA2 -2.19 0.03 0.41 -0.51 4.01 1.75 1rmlA13 GLY 134 HA3 -3.72 0.01 0.28 -0.51 4.01 0.07 1rmlA13 PRO 135 HA 0.30 0.09 0.48 -0.51 4.44 4.81 1rmlA13 PRO 135 HB2 0.06 0.02 0.19 -0.04 2.28 2.51 1rmlA13 PRO 135 HB3 0.20 0.01 0.08 -0.04 2.02 2.27 1rmlA13 PRO 135 HG2 -0.06 0.02 -0.01 -0.04 2.03 1.94 1rmlA13 PRO 135 HG3 0.04 0.03 0.02 -0.04 2.03 2.08 1rmlA13 PRO 135 HD2 -0.38 -0.03 -0.37 -0.04 3.68 2.86 1rmlA13 PRO 135 HD3 -0.49 0.10 0.02 -0.04 3.65 3.23 1rmlA13 ARG 136 H -0.10 0.59 -0.14 -0.55 8.46 8.25 1rmlA13 ARG 136 HA 0.13 -0.02 0.30 -0.75 4.34 4.00 1rmlA13 ARG 136 HB2 -0.09 -0.04 -0.30 -0.04 1.90 1.43 1rmlA13 ARG 136 HB3 -0.03 -0.13 0.24 -0.04 1.80 1.84 1rmlA13 ARG 136 HG2 0.02 0.07 0.36 -0.04 1.67 2.08 1rmlA13 ARG 136 HG3 -0.02 -0.03 0.09 -0.04 1.67 1.67 1rmlA13 ARG 136 HD2 -0.02 -0.06 0.08 -0.04 3.22 3.18 1rmlA13 ARG 136 HD3 -0.00 -0.04 0.08 -0.04 3.22 3.22 1rmlA13 THR 137 H -0.02 0.23 0.12 -0.55 8.28 8.06 1rmlA13 THR 137 HA 0.03 0.11 0.81 -0.75 4.39 4.58 1rmlA13 THR 137 HB 0.08 -0.18 0.12 -0.04 4.32 4.30 1rmlA13 THR 137 HG23 0.01 0.01 -0.27 -0.04 1.22 0.92 1rmlA13 HIS 138 H 0.14 0.29 0.16 -0.55 8.41 8.45 1rmlA13 HIS 138 HA 0.42 0.25 0.81 -0.75 4.63 5.36 1rmlA13 HIS 138 HB2 0.08 0.03 -0.03 -0.04 3.26 3.31 1rmlA13 HIS 138 HB3 0.17 -0.08 0.17 -0.04 3.20 3.41 1rmlA13 HIS 138 HD2 0.20 -0.02 0.05 -0.04 6.97 7.16 1rmlA13 HIS 138 HE1 0.20 -0.07 -0.00 -0.04 7.75 7.83 1rmlA13 TYR 139 H 0.20 0.15 0.16 -0.55 8.29 8.25 1rmlA13 TYR 139 HA -0.59 0.02 0.38 -0.75 4.56 3.61 1rmlA13 TYR 139 HB2 -0.02 0.07 0.19 -0.04 3.06 3.25 1rmlA13 TYR 139 HB3 -0.08 0.04 0.10 -0.04 2.98 3.00 1rmlA13 TYR 139 HD2 -0.53 0.02 0.05 -0.04 7.15 6.65 1rmlA13 TYR 139 HE2 0.01 0.02 0.03 -0.04 6.85 6.88 1rmlA13 GLY 140 H -0.34 0.13 0.13 -0.55 8.43 7.81 1rmlA13 GLY 140 HA2 -0.15 0.02 0.34 -0.51 4.01 3.71 1rmlA13 GLY 140 HA3 -0.06 0.14 0.39 -0.51 4.01 3.96 1rmlA13 GLN 141 H -0.31 0.04 -0.70 -0.55 8.47 6.95 1rmlA13 GLN 141 HA -0.17 0.22 1.00 -0.75 4.36 4.66 1rmlA13 GLN 141 HB2 -0.18 0.25 0.14 -0.04 2.15 2.32 1rmlA13 GLN 141 HB3 -0.16 -0.21 0.05 -0.04 2.02 1.66 1rmlA13 GLN 141 HG2 -0.08 -0.07 0.01 -0.04 2.40 2.22 1rmlA13 GLN 141 HG3 -0.09 0.17 -0.37 -0.04 2.39 2.06 1rmlA13 GLN 141 HE21 0.04 -0.03 -0.06 -0.04 6.97 6.88 1rmlA13 GLN 141 HE22 -0.04 -0.10 0.02 -0.04 7.69 7.53 1rmlA13 LYS 142 H -0.21 0.32 0.10 -0.55 8.42 8.08 1rmlA13 LYS 142 HA -0.37 0.03 0.40 -0.75 4.32 3.62 1rmlA13 LYS 142 HB2 -0.19 0.10 0.15 -0.04 1.87 1.89 1rmlA13 LYS 142 HB3 -0.28 -0.04 0.26 -0.04 1.79 1.69 1rmlA13 LYS 142 HG2 -0.22 -0.01 0.06 -0.04 1.46 1.25 1rmlA13 LYS 142 HG3 -0.15 0.11 0.12 -0.04 1.46 1.50 1rmlA13 LYS 142 HD2 -0.15 -0.08 0.08 -0.04 1.69 1.50 1rmlA13 LYS 142 HD3 -0.18 0.03 0.04 -0.04 1.68 1.53 1rmlA13 LYS 142 HE2 -0.09 0.04 0.02 -0.04 2.99 2.92 1rmlA13 LYS 142 HE3 -0.09 0.04 0.05 -0.04 2.99 2.94 1rmlA13 ALA 143 H -0.23 -0.04 -0.99 -0.55 8.40 6.60 1rmlA13 ALA 143 HA -0.18 0.13 0.15 -0.75 4.34 3.70 1rmlA13 ALA 143 HB3 -0.16 -0.04 -0.56 -0.04 1.41 0.61 1rmlA13 ILE 144 H -0.42 0.59 -0.31 -0.55 8.25 7.56 1rmlA13 ILE 144 HA -0.80 0.06 0.46 -0.75 4.18 3.14 1rmlA13 ILE 144 HB -0.11 -0.04 0.05 -0.04 1.89 1.75 1rmlA13 ILE 144 HG12 -0.51 0.12 0.05 -0.04 1.49 1.12 1rmlA13 ILE 144 HG13 -0.37 -0.11 -0.18 -0.04 1.21 0.51 1rmlA13 ILE 144 HG23 -0.44 -0.02 -0.02 -0.04 0.93 0.40 1rmlA13 ILE 144 HD13 -0.98 0.02 -0.04 -0.04 0.88 -0.16 1rmlA13 LEU 145 H -0.51 0.15 -0.21 -0.55 8.37 7.26 1rmlA13 LEU 145 HA -0.47 -0.13 0.47 -0.75 4.35 3.46 1rmlA13 LEU 145 HB2 -0.52 0.03 0.38 -0.04 1.64 1.49 1rmlA13 LEU 145 HB3 -1.13 -0.01 0.12 -0.04 1.64 0.57 1rmlA13 LEU 145 HG -0.49 -0.04 0.08 -0.04 1.64 1.15 1rmlA13 LEU 145 HD13 -0.39 -0.00 0.06 -0.04 0.93 0.55 1rmlA13 LEU 145 HD23 -0.50 -0.00 -0.02 -0.04 0.89 0.32 1rmlA13 PHE 146 H -0.07 0.09 0.33 -0.55 8.34 8.13 1rmlA13 PHE 146 HA -0.06 0.40 1.01 -0.75 4.62 5.22 1rmlA13 PHE 146 HB2 0.14 -0.11 0.14 -0.04 3.15 3.27 1rmlA13 PHE 146 HB3 0.13 -0.02 -0.07 -0.04 3.06 3.06 1rmlA13 PHE 146 HD2 0.09 0.02 -0.16 -0.04 7.28 7.19 1rmlA13 PHE 146 HE2 -0.03 -0.04 -0.13 -0.04 7.38 7.14 1rmlA13 PHE 146 HZ -0.02 -0.15 0.20 -0.04 7.32 7.31 1rmlA13 LEU 147 H 0.22 0.89 0.26 -0.55 8.37 9.19 1rmlA13 LEU 147 HA 0.26 0.19 0.88 -0.75 4.35 4.93 1rmlA13 LEU 147 HB2 0.45 -0.09 -0.10 -0.04 1.64 1.86 1rmlA13 LEU 147 HB3 0.36 0.03 -0.00 -0.04 1.64 1.98 1rmlA13 LEU 147 HG -0.19 -0.17 -0.17 -0.04 1.64 1.07 1rmlA13 LEU 147 HD13 0.00 0.00 -0.09 -0.04 0.93 0.81 1rmlA13 LEU 147 HD23 0.03 0.08 -0.12 -0.04 0.89 0.84 1rmlA13 PRO 148 HA 0.13 0.01 0.62 -0.51 4.44 4.69 1rmlA13 PRO 148 HB2 0.10 0.04 0.03 -0.04 2.28 2.40 1rmlA13 PRO 148 HB3 0.12 -0.06 0.04 -0.04 2.02 2.08 1rmlA13 PRO 148 HG2 0.11 0.07 0.15 -0.04 2.03 2.32 1rmlA13 PRO 148 HG3 0.16 -0.02 0.07 -0.04 2.03 2.19 1rmlA13 PRO 148 HD2 0.12 0.23 0.31 -0.04 3.68 4.30 1rmlA13 PRO 148 HD3 0.20 0.28 0.31 -0.04 3.65 4.39 1rmlA13 LEU 149 H 0.10 0.39 0.21 -0.55 8.37 8.54 1rmlA13 LEU 149 HA 0.06 0.19 0.87 -0.75 4.35 4.71 1rmlA13 LEU 149 HB2 0.03 0.00 0.14 -0.04 1.64 1.78 1rmlA13 LEU 149 HB3 0.06 0.01 -0.12 -0.04 1.64 1.54 1rmlA13 LEU 149 HG 0.13 0.17 0.10 -0.04 1.64 2.00 1rmlA13 LEU 149 HD13 0.07 -0.02 0.04 -0.04 0.93 0.97 1rmlA13 LEU 149 HD23 0.09 0.03 -0.07 -0.04 0.89 0.91 1rmlA13 PRO 150 HA 0.04 0.01 0.50 -0.51 4.44 4.47 1rmlA13 PRO 150 HB2 0.03 -0.08 0.22 -0.04 2.28 2.41 1rmlA13 PRO 150 HB3 0.04 -0.03 0.20 -0.04 2.02 2.20 1rmlA13 PRO 150 HG2 0.04 0.06 0.00 -0.04 2.03 2.10 1rmlA13 PRO 150 HG3 0.06 -0.01 0.02 -0.04 2.03 2.06 1rmlA13 PRO 150 HD2 0.05 0.20 -0.06 -0.04 3.68 3.84 1rmlA13 PRO 150 HD3 0.07 -0.05 -0.44 -0.04 3.65 3.19 1rmlA13 VAL 151 H 0.02 0.29 0.25 -0.55 8.24 8.25 1rmlA13 VAL 151 HA 0.02 0.06 0.31 -0.75 4.13 3.76 1rmlA13 VAL 151 HB 0.01 -0.05 0.18 -0.04 2.12 2.22 1rmlA13 VAL 151 HG13 0.01 -0.00 0.10 -0.04 0.97 1.04 1rmlA13 VAL 151 HG23 0.02 0.06 -0.38 -0.04 0.95 0.61 1rmlA13 SER 152 H 0.02 0.02 0.20 -0.55 8.46 8.15 1rmlA13 SER 152 HA 0.01 0.02 0.43 -0.75 4.49 4.20 1rmlA13 SER 152 HB2 0.02 0.01 0.17 -0.04 3.95 4.11 1rmlA13 SER 152 HB3 0.02 -0.01 0.21 -0.04 3.93 4.11 1rmlA13 SER 153 H 0.01 0.11 0.17 -0.55 8.46 8.21 1rmlA13 SER 153 HA 0.01 0.15 0.82 -0.75 4.49 4.71 1rmlA13 SER 153 HB2 0.01 0.07 -0.07 -0.04 3.95 3.92 1rmlA13 SER 153 HB3 0.01 0.02 0.22 -0.04 3.93 4.13 1rmlA13 ASP 154 H 0.01 0.26 -0.06 -0.55 8.40 8.05 1rmlA13 ASP 154 HA 0.00 0.27 0.71 -0.75 4.63 4.87 1rmlA13 ASP 154 HB2 0.01 -0.05 -0.16 -0.04 2.71 2.47 1rmlA13 ASP 154 HB3 0.00 0.01 0.04 -0.04 2.70 2.72