============================================================================= 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 4.851 -10.258 6.474 -99.200 -91.000 HIS 12 0.900 10.177 -3.025 7.635 -99.200 -91.000 PHE 13 1.000 3.468 -7.226 9.906 -99.200 -91.000 HIS 32 0.900 -7.029 1.380 14.400 -99.200 -91.000 TYR 46 0.840 -10.402 2.960 -6.424 -99.200 -91.000 TYR 55 0.840 -11.562 4.901 0.093 -99.200 -91.000 TYR 65 0.840 -2.314 11.160 -2.030 -99.200 -91.000 PHE 76 1.000 -0.869 1.976 -4.929 -99.200 -91.000 HIS 84 0.900 -0.393 -17.160 -1.480 -99.200 -91.000 TYR 85 0.840 4.272 -11.995 -1.515 -99.200 -91.000 TYR 88 0.840 -1.604 -3.502 -4.065 -99.200 -91.000 HIS 93 0.900 4.433 10.087 -10.553 -99.200 -91.000 TRP 98 1.040 7.967 6.973 -9.222 -99.200 -91.000 TRP6 98 1.020 7.400 9.208 -8.781 -99.200 -91.000 PHE 99 1.000 6.216 -2.400 -9.058 -99.200 -91.000 HIS 115 0.900 11.442 3.076 -9.352 -99.200 -91.000 TYR 116 0.840 8.798 -6.379 -9.977 -99.200 -91.000 PHE 123 1.000 2.836 -3.398 0.530 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1rmlA8 LYS 24 H 0.02 0.07 0.05 -0.55 8.42 8.01 1rmlA8 LYS 24 HA -0.01 -0.03 0.17 -0.75 4.32 3.69 1rmlA8 LYS 24 HB2 0.03 -0.03 0.13 -0.04 1.87 1.96 1rmlA8 LYS 24 HB3 -0.02 0.02 0.01 -0.04 1.79 1.75 1rmlA8 LYS 24 HG2 0.02 -0.02 0.05 -0.04 1.46 1.46 1rmlA8 LYS 24 HG3 -0.06 0.00 0.06 -0.04 1.46 1.42 1rmlA8 LYS 24 HD2 -0.09 0.07 -0.01 -0.04 1.69 1.62 1rmlA8 LYS 24 HD3 -0.03 -0.01 -0.01 -0.04 1.68 1.59 1rmlA8 LYS 24 HE2 -0.03 -0.02 -0.01 -0.04 2.99 2.88 1rmlA8 LYS 24 HE3 -0.01 -0.02 0.01 -0.04 2.99 2.93 1rmlA8 PRO 25 HA 0.00 0.11 0.49 -0.51 4.44 4.54 1rmlA8 PRO 25 HB2 0.00 0.11 0.05 -0.04 2.28 2.40 1rmlA8 PRO 25 HB3 0.00 0.04 0.09 -0.04 2.02 2.11 1rmlA8 PRO 25 HG2 0.00 -0.13 0.08 -0.04 2.03 1.94 1rmlA8 PRO 25 HG3 0.00 0.07 0.05 -0.04 2.03 2.11 1rmlA8 PRO 25 HD2 -0.00 0.04 0.05 -0.04 3.68 3.73 1rmlA8 PRO 25 HD3 -0.00 0.15 0.11 -0.04 3.65 3.87 1rmlA8 LYS 26 H 0.01 0.47 0.13 -0.55 8.42 8.49 1rmlA8 LYS 26 HA 0.03 0.09 0.39 -0.75 4.32 4.07 1rmlA8 LYS 26 HB2 0.02 -0.13 0.24 -0.04 1.87 1.96 1rmlA8 LYS 26 HB3 0.00 0.05 -0.60 -0.04 1.79 1.20 1rmlA8 LYS 26 HG2 -0.01 -0.02 -0.14 -0.04 1.46 1.25 1rmlA8 LYS 26 HG3 -0.00 0.02 -0.23 -0.04 1.46 1.20 1rmlA8 LYS 26 HD2 0.03 0.05 -0.29 -0.04 1.69 1.44 1rmlA8 LYS 26 HD3 0.02 -0.03 -0.18 -0.04 1.68 1.44 1rmlA8 LYS 26 HE2 0.02 -0.01 -0.44 -0.04 2.99 2.52 1rmlA8 LYS 26 HE3 0.02 0.24 -0.30 -0.04 2.99 2.90 1rmlA8 LEU 27 H 0.06 0.37 0.08 -0.55 8.37 8.33 1rmlA8 LEU 27 HA 0.06 -0.05 0.56 -0.75 4.35 4.16 1rmlA8 LEU 27 HB2 0.11 0.07 0.09 -0.04 1.64 1.87 1rmlA8 LEU 27 HB3 0.05 0.13 -0.22 -0.04 1.64 1.56 1rmlA8 LEU 27 HG 0.12 -0.02 -0.04 -0.04 1.64 1.66 1rmlA8 LEU 27 HD13 0.34 0.01 -0.27 -0.04 0.93 0.96 1rmlA8 LEU 27 HD23 -0.01 -0.00 -0.08 -0.04 0.89 0.76 1rmlA8 LEU 28 H 0.11 0.23 0.22 -0.55 8.37 8.39 1rmlA8 LEU 28 HA 0.13 0.13 0.89 -0.75 4.35 4.75 1rmlA8 LEU 28 HB2 -0.03 -0.01 0.09 -0.04 1.64 1.66 1rmlA8 LEU 28 HB3 -0.12 -0.05 -0.07 -0.04 1.64 1.37 1rmlA8 LEU 28 HG 0.04 0.04 -0.06 -0.04 1.64 1.61 1rmlA8 LEU 28 HD13 -0.22 -0.02 -0.14 -0.04 0.93 0.52 1rmlA8 LEU 28 HD23 0.15 0.05 -0.38 -0.04 0.89 0.67 1rmlA8 TYR 29 H 0.20 0.33 0.12 -0.55 8.29 8.39 1rmlA8 TYR 29 HA -0.43 0.19 0.97 -0.75 4.56 4.53 1rmlA8 TYR 29 HB2 -0.05 0.01 -0.11 -0.04 3.06 2.87 1rmlA8 TYR 29 HB3 0.01 0.14 0.11 -0.04 2.98 3.20 1rmlA8 TYR 29 HD2 -1.15 -0.07 -0.11 -0.04 7.15 5.77 1rmlA8 TYR 29 HE2 -0.08 -0.06 0.02 -0.04 6.85 6.69 1rmlA8 CYS 30 H -0.81 0.76 0.24 -0.55 8.50 8.14 1rmlA8 CYS 30 HA -0.15 0.26 0.85 -0.75 4.58 4.79 1rmlA8 CYS 30 HB2 -0.16 0.20 0.03 -0.04 2.97 3.00 1rmlA8 CYS 30 HB3 -0.31 -0.31 -0.17 -0.04 2.97 2.13 1rmlA8 SER 31 H -0.44 0.57 0.24 -0.55 8.46 8.28 1rmlA8 SER 31 HA -0.11 0.16 0.39 -0.75 4.49 4.17 1rmlA8 SER 31 HB2 -0.24 0.06 0.12 -0.04 3.95 3.85 1rmlA8 SER 31 HB3 -0.96 -0.01 0.12 -0.04 3.93 3.04 1rmlA8 ASN 32 H -0.25 0.01 0.13 -0.55 8.53 7.87 1rmlA8 ASN 32 HA -0.06 0.19 0.40 -0.75 4.76 4.55 1rmlA8 ASN 32 HB2 -0.16 -0.10 0.19 -0.04 2.88 2.76 1rmlA8 ASN 32 HB3 -0.13 -0.03 0.03 -0.04 2.79 2.61 1rmlA8 ASN 32 HD21 -0.07 -0.00 -0.07 -0.04 7.03 6.85 1rmlA8 ASN 32 HD22 -0.04 0.05 -0.00 -0.04 7.74 7.70 1rmlA8 GLY 33 H -0.21 -0.09 -0.20 -0.55 8.43 7.39 1rmlA8 GLY 33 HA2 -0.13 0.06 0.25 -0.51 4.01 3.67 1rmlA8 GLY 33 HA3 -0.19 -0.04 0.13 -0.51 4.01 3.40 1rmlA8 GLY 34 H -0.25 0.07 -1.08 -0.55 8.43 6.63 1rmlA8 GLY 34 HA2 0.01 0.16 0.27 -0.51 4.01 3.94 1rmlA8 GLY 34 HA3 0.14 0.09 0.40 -0.51 4.01 4.12 1rmlA8 HIS 35 H 0.05 -0.22 -0.76 -0.55 8.41 6.94 1rmlA8 HIS 35 HA 0.12 0.34 0.50 -0.75 4.63 4.84 1rmlA8 HIS 35 HB2 -0.02 -0.08 -0.22 -0.04 3.26 2.91 1rmlA8 HIS 35 HB3 0.06 -0.21 -0.35 -0.04 3.20 2.65 1rmlA8 HIS 35 HD2 0.04 -0.12 -0.44 -0.04 6.97 6.41 1rmlA8 HIS 35 HE1 0.01 0.11 -0.18 -0.04 7.75 7.65 1rmlA8 PHE 36 H 0.32 0.62 0.13 -0.55 8.34 8.85 1rmlA8 PHE 36 HA 0.13 0.13 1.01 -0.75 4.62 5.13 1rmlA8 PHE 36 HB2 0.07 -0.09 0.12 -0.04 3.15 3.21 1rmlA8 PHE 36 HB3 0.08 0.13 0.16 -0.04 3.06 3.39 1rmlA8 PHE 36 HD2 0.12 0.20 -0.10 -0.04 7.28 7.47 1rmlA8 PHE 36 HE2 0.10 0.10 0.00 -0.04 7.38 7.54 1rmlA8 PHE 36 HZ -0.15 0.01 0.00 -0.04 7.32 7.14 1rmlA8 LEU 37 H 0.03 0.09 -0.08 -0.55 8.37 7.87 1rmlA8 LEU 37 HA 0.05 -0.01 0.36 -0.75 4.35 4.00 1rmlA8 LEU 37 HB2 -0.29 -0.01 -0.02 -0.04 1.64 1.28 1rmlA8 LEU 37 HB3 -0.14 0.03 -0.13 -0.04 1.64 1.35 1rmlA8 LEU 37 HG -0.06 -0.06 -0.06 -0.04 1.64 1.42 1rmlA8 LEU 37 HD13 -1.11 0.01 -0.13 -0.04 0.93 -0.34 1rmlA8 LEU 37 HD23 0.03 0.03 -0.04 -0.04 0.89 0.87 1rmlA8 ARG 38 H 0.03 0.37 0.31 -0.55 8.46 8.61 1rmlA8 ARG 38 HA 0.04 0.10 0.67 -0.75 4.34 4.39 1rmlA8 ARG 38 HB2 0.04 -0.05 -0.10 -0.04 1.90 1.75 1rmlA8 ARG 38 HB3 0.06 0.17 -0.19 -0.04 1.80 1.80 1rmlA8 ARG 38 HG2 0.06 0.06 -0.42 -0.04 1.67 1.33 1rmlA8 ARG 38 HG3 0.04 -0.09 -0.25 -0.04 1.67 1.33 1rmlA8 ARG 38 HD2 0.04 -0.02 -0.33 -0.04 3.22 2.87 1rmlA8 ARG 38 HD3 0.03 -0.03 -0.28 -0.04 3.22 2.90 1rmlA8 ILE 39 H 0.03 0.44 0.20 -0.55 8.25 8.37 1rmlA8 ILE 39 HA 0.02 0.16 1.05 -0.75 4.18 4.65 1rmlA8 ILE 39 HB -0.01 -0.00 -0.08 -0.04 1.89 1.76 1rmlA8 ILE 39 HG12 -0.02 -0.09 -0.15 -0.04 1.49 1.18 1rmlA8 ILE 39 HG13 0.00 0.08 -0.04 -0.04 1.21 1.22 1rmlA8 ILE 39 HG23 -0.01 0.01 -0.15 -0.04 0.93 0.75 1rmlA8 ILE 39 HD13 -0.00 0.04 -0.20 -0.04 0.88 0.67 1rmlA8 LEU 40 H 0.03 0.51 0.25 -0.55 8.37 8.61 1rmlA8 LEU 40 HA 0.03 0.20 0.73 -0.75 4.35 4.56 1rmlA8 LEU 40 HB2 0.02 -0.24 0.13 -0.04 1.64 1.51 1rmlA8 LEU 40 HB3 0.02 0.05 0.09 -0.04 1.64 1.76 1rmlA8 LEU 40 HG 0.03 0.06 -0.14 -0.04 1.64 1.55 1rmlA8 LEU 40 HD13 0.03 -0.02 -0.18 -0.04 0.93 0.71 1rmlA8 LEU 40 HD23 0.02 0.01 -0.20 -0.04 0.89 0.68 1rmlA8 PRO 41 HA 0.02 0.11 0.44 -0.51 4.44 4.51 1rmlA8 PRO 41 HB2 0.02 0.07 0.10 -0.04 2.28 2.43 1rmlA8 PRO 41 HB3 0.03 0.04 0.10 -0.04 2.02 2.15 1rmlA8 PRO 41 HG2 0.02 0.05 0.03 -0.04 2.03 2.09 1rmlA8 PRO 41 HG3 0.04 0.07 0.07 -0.04 2.03 2.17 1rmlA8 PRO 41 HD2 0.02 0.06 0.19 -0.04 3.68 3.91 1rmlA8 PRO 41 HD3 0.03 0.21 0.29 -0.04 3.65 4.14 1rmlA8 ASP 42 H 0.02 -0.10 -0.75 -0.55 8.40 7.03 1rmlA8 ASP 42 HA 0.02 0.22 0.66 -0.75 4.63 4.77 1rmlA8 ASP 42 HB2 0.02 -0.05 0.02 -0.04 2.71 2.66 1rmlA8 ASP 42 HB3 0.02 -0.04 -0.09 -0.04 2.70 2.55 1rmlA8 GLY 43 H 0.03 0.13 -0.01 -0.55 8.43 8.03 1rmlA8 GLY 43 HA2 0.05 0.01 0.25 -0.51 4.01 3.81 1rmlA8 GLY 43 HA3 0.05 0.23 0.87 -0.51 4.01 4.64 1rmlA8 THR 44 H 0.03 -0.12 0.16 -0.55 8.28 7.81 1rmlA8 THR 44 HA 0.05 0.28 0.98 -0.75 4.39 4.95 1rmlA8 THR 44 HB 0.03 -0.10 0.02 -0.04 4.32 4.22 1rmlA8 THR 44 HG23 0.03 0.01 -0.06 -0.04 1.22 1.16 1rmlA8 VAL 45 H 0.05 0.28 0.24 -0.55 8.24 8.26 1rmlA8 VAL 45 HA 0.04 0.18 0.98 -0.75 4.13 4.57 1rmlA8 VAL 45 HB 0.06 0.04 -0.03 -0.04 2.12 2.14 1rmlA8 VAL 45 HG13 0.04 0.05 0.08 -0.04 0.97 1.10 1rmlA8 VAL 45 HG23 0.06 -0.00 -0.44 -0.04 0.95 0.53 1rmlA8 ASP 46 H 0.05 0.49 0.30 -0.55 8.40 8.69 1rmlA8 ASP 46 HA 0.05 -0.01 0.36 -0.75 4.63 4.28 1rmlA8 ASP 46 HB2 0.06 0.09 -0.06 -0.04 2.71 2.75 1rmlA8 ASP 46 HB3 0.04 0.02 0.23 -0.04 2.70 2.94 1rmlA8 GLY 47 H 0.09 0.18 0.09 -0.55 8.43 8.23 1rmlA8 GLY 47 HA2 0.12 0.21 0.69 -0.51 4.01 4.52 1rmlA8 GLY 47 HA3 0.16 -0.02 0.09 -0.51 4.01 3.73 1rmlA8 THR 48 H 0.19 0.22 -0.13 -0.55 8.28 8.01 1rmlA8 THR 48 HA 0.05 0.18 0.84 -0.75 4.39 4.71 1rmlA8 THR 48 HB 0.11 0.04 -0.10 -0.04 4.32 4.32 1rmlA8 THR 48 HG23 0.01 0.02 -0.03 -0.04 1.22 1.18 1rmlA8 ARG 49 H -0.29 0.22 0.07 -0.55 8.46 7.91 1rmlA8 ARG 49 HA -1.38 0.03 0.15 -0.75 4.34 2.39 1rmlA8 ARG 49 HB2 -0.46 0.04 0.09 -0.04 1.90 1.54 1rmlA8 ARG 49 HB3 -0.17 -0.02 0.03 -0.04 1.80 1.60 1rmlA8 ARG 49 HG2 -0.14 0.10 0.05 -0.04 1.67 1.64 1rmlA8 ARG 49 HG3 -0.05 0.00 0.01 -0.04 1.67 1.59 1rmlA8 ARG 49 HD2 -0.03 -0.03 -0.28 -0.04 3.22 2.84 1rmlA8 ARG 49 HD3 0.04 0.05 -0.09 -0.04 3.22 3.18 1rmlA8 ASP 50 H 0.01 -0.01 -0.74 -0.55 8.40 7.11 1rmlA8 ASP 50 HA 0.32 0.21 0.70 -0.75 4.63 5.11 1rmlA8 ASP 50 HB2 -0.01 -0.11 -0.12 -0.04 2.71 2.44 1rmlA8 ASP 50 HB3 -0.06 0.08 -0.13 -0.04 2.70 2.54 1rmlA8 ARG 51 H -1.06 0.17 0.08 -0.55 8.46 7.10 1rmlA8 ARG 51 HA -0.08 0.00 0.37 -0.75 4.34 3.88 1rmlA8 ARG 51 HB2 -0.23 -0.03 0.02 -0.04 1.90 1.63 1rmlA8 ARG 51 HB3 -0.69 0.07 0.14 -0.04 1.80 1.28 1rmlA8 ARG 51 HG2 -0.49 -0.03 0.13 -0.04 1.67 1.24 1rmlA8 ARG 51 HG3 -0.34 0.01 -0.00 -0.04 1.67 1.30 1rmlA8 ARG 51 HD2 -0.74 0.02 -0.00 -0.04 3.22 2.46 1rmlA8 ARG 51 HD3 -3.23 0.02 0.07 -0.04 3.22 0.04 1rmlA8 SER 52 H -0.04 0.03 0.07 -0.55 8.46 7.97 1rmlA8 SER 52 HA -0.07 0.05 0.36 -0.75 4.49 4.08 1rmlA8 SER 52 HB2 -0.07 0.12 0.18 -0.04 3.95 4.14 1rmlA8 SER 52 HB3 -0.05 0.13 -0.21 -0.04 3.93 3.75 1rmlA8 ASP 53 H -0.04 0.28 0.13 -0.55 8.40 8.22 1rmlA8 ASP 53 HA -0.03 0.22 0.67 -0.75 4.63 4.74 1rmlA8 ASP 53 HB2 0.00 -0.01 -0.27 -0.04 2.71 2.39 1rmlA8 ASP 53 HB3 0.00 -0.10 -0.24 -0.04 2.70 2.33 1rmlA8 GLN 54 H -0.05 0.15 0.09 -0.55 8.47 8.11 1rmlA8 GLN 54 HA -0.18 0.08 0.35 -0.75 4.36 3.85 1rmlA8 GLN 54 HB2 -0.12 0.07 0.00 -0.04 2.15 2.06 1rmlA8 GLN 54 HB3 -0.09 0.03 0.12 -0.04 2.02 2.05 1rmlA8 GLN 54 HG2 -0.02 -0.21 0.07 -0.04 2.40 2.21 1rmlA8 GLN 54 HG3 -0.00 0.05 0.07 -0.04 2.39 2.47 1rmlA8 GLN 54 HE21 -0.00 -0.03 -0.01 -0.04 6.97 6.89 1rmlA8 GLN 54 HE22 -0.01 0.06 0.02 -0.04 7.69 7.71 1rmlA8 HIS 55 H 0.01 0.06 -0.33 -0.55 8.41 7.60 1rmlA8 HIS 55 HA -0.01 0.16 0.59 -0.75 4.63 4.61 1rmlA8 HIS 55 HB2 -0.01 -0.03 -0.01 -0.04 3.26 3.16 1rmlA8 HIS 55 HB3 -0.02 -0.04 0.06 -0.04 3.20 3.16 1rmlA8 HIS 55 HD2 -0.01 -0.06 -0.09 -0.04 6.97 6.76 1rmlA8 HIS 55 HE1 -0.01 -0.05 0.09 -0.04 7.75 7.73 1rmlA8 ILE 56 H 0.08 0.27 0.03 -0.55 8.25 8.08 1rmlA8 ILE 56 HA 0.05 -0.05 0.94 -0.75 4.18 4.37 1rmlA8 ILE 56 HB 0.07 0.36 0.27 -0.04 1.89 2.55 1rmlA8 ILE 56 HG12 0.10 0.09 0.12 -0.04 1.49 1.76 1rmlA8 ILE 56 HG13 0.03 -0.13 0.09 -0.04 1.21 1.16 1rmlA8 ILE 56 HG23 0.02 -0.06 -0.12 -0.04 0.93 0.74 1rmlA8 ILE 56 HD13 0.02 0.01 -0.08 -0.04 0.88 0.79 1rmlA8 GLN 57 H 0.06 0.07 -0.43 -0.55 8.47 7.62 1rmlA8 GLN 57 HA 0.03 0.09 0.70 -0.75 4.36 4.42 1rmlA8 GLN 57 HB2 -0.05 0.00 -0.04 -0.04 2.15 2.02 1rmlA8 GLN 57 HB3 -0.03 -0.01 -0.11 -0.04 2.02 1.83 1rmlA8 GLN 57 HG2 0.00 0.26 0.11 -0.04 2.40 2.73 1rmlA8 GLN 57 HG3 0.04 -0.05 0.06 -0.04 2.39 2.39 1rmlA8 GLN 57 HE21 -0.06 0.06 0.06 -0.04 6.97 6.98 1rmlA8 GLN 57 HE22 0.02 -0.01 0.09 -0.04 7.69 7.75 1rmlA8 LEU 58 H -0.00 0.19 0.04 -0.55 8.37 8.05 1rmlA8 LEU 58 HA -0.05 0.04 0.69 -0.75 4.35 4.28 1rmlA8 LEU 58 HB2 -0.09 -0.02 -0.05 -0.04 1.64 1.43 1rmlA8 LEU 58 HB3 -0.09 0.01 -0.16 -0.04 1.64 1.35 1rmlA8 LEU 58 HG -0.04 0.12 -0.41 -0.04 1.64 1.26 1rmlA8 LEU 58 HD13 -0.01 -0.09 -0.94 -0.04 0.93 -0.16 1rmlA8 LEU 58 HD23 -0.10 -0.02 -0.26 -0.04 0.89 0.47 1rmlA8 GLN 59 H -0.05 0.23 -0.15 -0.55 8.47 7.96 1rmlA8 GLN 59 HA 0.01 0.20 0.89 -0.75 4.36 4.71 1rmlA8 GLN 59 HB2 -0.03 -0.06 0.04 -0.04 2.15 2.06 1rmlA8 GLN 59 HB3 -0.04 0.23 0.15 -0.04 2.02 2.32 1rmlA8 GLN 59 HG2 -0.00 0.02 0.05 -0.04 2.40 2.43 1rmlA8 GLN 59 HG3 0.02 0.26 0.11 -0.04 2.39 2.75 1rmlA8 GLN 59 HE21 0.00 0.01 0.01 -0.04 6.97 6.96 1rmlA8 GLN 59 HE22 0.03 -0.02 0.03 -0.04 7.69 7.68 1rmlA8 LEU 60 H 0.05 0.19 0.21 -0.55 8.37 8.28 1rmlA8 LEU 60 HA 0.08 0.26 1.13 -0.75 4.35 5.06 1rmlA8 LEU 60 HB2 0.14 -0.02 0.06 -0.04 1.64 1.78 1rmlA8 LEU 60 HB3 0.17 0.05 0.16 -0.04 1.64 1.98 1rmlA8 LEU 60 HG 0.09 -0.08 -0.02 -0.04 1.64 1.58 1rmlA8 LEU 60 HD13 0.21 0.02 0.01 -0.04 0.93 1.12 1rmlA8 LEU 60 HD23 0.08 0.01 -0.23 -0.04 0.89 0.71 1rmlA8 SER 61 H 0.18 0.77 0.15 -0.55 8.46 9.01 1rmlA8 SER 61 HA 0.11 0.24 0.74 -0.75 4.49 4.82 1rmlA8 SER 61 HB2 0.12 0.08 -0.22 -0.04 3.95 3.89 1rmlA8 SER 61 HB3 0.25 -0.15 -0.21 -0.04 3.93 3.78 1rmlA8 ALA 62 H 0.15 0.15 0.03 -0.55 8.40 8.18 1rmlA8 ALA 62 HA 0.17 -0.16 0.60 -0.75 4.34 4.21 1rmlA8 ALA 62 HB3 0.11 0.05 0.13 -0.04 1.41 1.66 1rmlA8 GLU 63 H 0.18 0.12 0.41 -0.55 8.60 8.77 1rmlA8 GLU 63 HA 0.11 0.23 0.99 -0.75 4.29 4.87 1rmlA8 GLU 63 HB2 0.15 -0.01 0.14 -0.04 2.09 2.33 1rmlA8 GLU 63 HB3 0.31 0.07 0.03 -0.04 1.99 2.36 1rmlA8 GLU 63 HG2 0.40 -0.10 -0.15 -0.04 2.34 2.45 1rmlA8 GLU 63 HG3 0.16 0.16 -0.25 -0.04 2.34 2.37 1rmlA8 SER 64 H 0.10 0.18 0.25 -0.55 8.46 8.45 1rmlA8 SER 64 HA 0.05 0.03 0.31 -0.75 4.49 4.12 1rmlA8 SER 64 HB2 0.06 -0.07 -0.39 -0.04 3.95 3.52 1rmlA8 SER 64 HB3 0.04 0.06 0.10 -0.04 3.93 4.09 1rmlA8 VAL 65 H 0.03 0.13 0.17 -0.55 8.24 8.02 1rmlA8 VAL 65 HA 0.04 0.11 0.68 -0.75 4.13 4.21 1rmlA8 VAL 65 HB 0.02 0.03 0.13 -0.04 2.12 2.26 1rmlA8 VAL 65 HG13 0.02 0.00 0.05 -0.04 0.97 1.00 1rmlA8 VAL 65 HG23 0.02 0.01 -0.09 -0.04 0.95 0.84 1rmlA8 GLY 66 H 0.03 0.30 0.28 -0.55 8.43 8.49 1rmlA8 GLY 66 HA2 0.02 0.22 0.39 -0.51 4.01 4.13 1rmlA8 GLY 66 HA3 0.01 0.02 0.40 -0.51 4.01 3.93 1rmlA8 GLU 67 H 0.06 0.22 -0.51 -0.55 8.60 7.82 1rmlA8 GLU 67 HA 0.06 0.02 0.14 -0.75 4.29 3.75 1rmlA8 GLU 67 HB2 -0.03 -0.09 -0.14 -0.04 2.09 1.79 1rmlA8 GLU 67 HB3 -0.00 0.14 0.05 -0.04 1.99 2.13 1rmlA8 GLU 67 HG2 0.03 0.00 -0.49 -0.04 2.34 1.84 1rmlA8 GLU 67 HG3 0.02 -0.07 -0.20 -0.04 2.34 2.05 1rmlA8 VAL 68 H 0.10 0.42 0.32 -0.55 8.24 8.53 1rmlA8 VAL 68 HA 0.13 -0.06 0.90 -0.75 4.13 4.34 1rmlA8 VAL 68 HB 0.21 -0.09 0.16 -0.04 2.12 2.36 1rmlA8 VAL 68 HG13 0.14 0.02 0.02 -0.04 0.97 1.11 1rmlA8 VAL 68 HG23 0.36 0.09 -0.04 -0.04 0.95 1.33 1rmlA8 TYR 69 H 0.27 0.08 -0.30 -0.55 8.29 7.79 1rmlA8 TYR 69 HA 0.08 0.29 0.82 -0.75 4.56 5.00 1rmlA8 TYR 69 HB2 0.08 0.27 -0.01 -0.04 3.06 3.36 1rmlA8 TYR 69 HB3 0.14 0.03 -0.10 -0.04 2.98 3.01 1rmlA8 TYR 69 HD2 0.01 0.05 -0.10 -0.04 7.15 7.07 1rmlA8 TYR 69 HE2 -0.06 -0.08 -0.08 -0.04 6.85 6.59 1rmlA8 ILE 70 H 0.29 0.35 0.10 -0.55 8.25 8.44 1rmlA8 ILE 70 HA 0.08 0.22 0.95 -0.75 4.18 4.68 1rmlA8 ILE 70 HB 0.07 -0.01 0.05 -0.04 1.89 1.95 1rmlA8 ILE 70 HG12 -0.10 0.05 -0.07 -0.04 1.49 1.32 1rmlA8 ILE 70 HG13 0.00 -0.11 -0.90 -0.04 1.21 0.16 1rmlA8 ILE 70 HG23 -0.05 -0.01 -0.19 -0.04 0.93 0.64 1rmlA8 ILE 70 HD13 -0.39 -0.01 -0.17 -0.04 0.88 0.27 1rmlA8 LYS 71 H -0.03 0.54 -0.00 -0.55 8.42 8.38 1rmlA8 LYS 71 HA -0.31 0.19 1.03 -0.75 4.32 4.48 1rmlA8 LYS 71 HB2 -0.33 -0.04 -0.30 -0.04 1.87 1.16 1rmlA8 LYS 71 HB3 -0.29 -0.02 -0.06 -0.04 1.79 1.38 1rmlA8 LYS 71 HG2 -2.27 0.06 -0.23 -0.04 1.46 -1.02 1rmlA8 LYS 71 HG3 -1.51 -0.01 -0.18 -0.04 1.46 -0.29 1rmlA8 LYS 71 HD2 -0.38 0.03 -0.19 -0.04 1.69 1.10 1rmlA8 LYS 71 HD3 -0.48 -0.17 -0.15 -0.04 1.68 0.84 1rmlA8 LYS 71 HE2 -0.22 -0.13 -0.71 -0.04 2.99 1.89 1rmlA8 LYS 71 HE3 -0.20 -0.02 -0.43 -0.04 2.99 2.31 1rmlA8 SER 72 H -0.16 0.25 0.07 -0.55 8.46 8.07 1rmlA8 SER 72 HA -0.08 -0.08 0.43 -0.75 4.49 4.00 1rmlA8 SER 72 HB2 -0.06 -0.01 0.09 -0.04 3.95 3.93 1rmlA8 SER 72 HB3 -0.09 -0.10 0.14 -0.04 3.93 3.84 1rmlA8 THR 73 H -0.09 0.17 0.20 -0.55 8.28 8.02 1rmlA8 THR 73 HA -0.12 0.02 0.23 -0.75 4.39 3.76 1rmlA8 THR 73 HB -0.07 0.02 0.10 -0.04 4.32 4.33 1rmlA8 THR 73 HG23 -0.06 -0.02 -0.01 -0.04 1.22 1.09 1rmlA8 GLU 74 H -0.13 0.16 0.15 -0.55 8.60 8.23 1rmlA8 GLU 74 HA -0.20 0.02 0.37 -0.75 4.29 3.72 1rmlA8 GLU 74 HB2 -0.26 0.03 -0.58 -0.04 2.09 1.23 1rmlA8 GLU 74 HB3 -0.30 -0.05 -0.04 -0.04 1.99 1.56 1rmlA8 GLU 74 HG2 -1.71 -0.07 0.08 -0.04 2.34 0.60 1rmlA8 GLU 74 HG3 -0.99 -0.03 0.07 -0.04 2.34 1.35 1rmlA8 THR 75 H -0.10 0.26 0.09 -0.55 8.28 7.98 1rmlA8 THR 75 HA -0.02 0.16 0.59 -0.75 4.39 4.36 1rmlA8 THR 75 HB -0.01 -0.01 0.11 -0.04 4.32 4.36 1rmlA8 THR 75 HG23 0.02 0.02 -0.05 -0.04 1.22 1.17 1rmlA8 GLY 76 H -0.04 0.06 -0.00 -0.55 8.43 7.90 1rmlA8 GLY 76 HA2 -0.07 0.10 0.38 -0.51 4.01 3.92 1rmlA8 GLY 76 HA3 -0.01 0.08 0.37 -0.51 4.01 3.94 1rmlA8 GLN 77 H -0.16 0.27 0.12 -0.55 8.47 8.15 1rmlA8 GLN 77 HA 0.16 0.18 0.41 -0.75 4.36 4.35 1rmlA8 GLN 77 HB2 -0.01 -0.08 -0.29 -0.04 2.15 1.73 1rmlA8 GLN 77 HB3 -0.00 -0.02 -0.14 -0.04 2.02 1.81 1rmlA8 GLN 77 HG2 0.06 -0.19 -0.30 -0.04 2.40 1.93 1rmlA8 GLN 77 HG3 0.06 0.32 0.11 -0.04 2.39 2.84 1rmlA8 GLN 77 HE21 0.02 -0.03 -0.23 -0.04 6.97 6.68 1rmlA8 GLN 77 HE22 0.03 0.06 -0.14 -0.04 7.69 7.59 1rmlA8 TYR 78 H 0.22 0.24 0.08 -0.55 8.29 8.28 1rmlA8 TYR 78 HA -0.03 0.07 1.21 -0.75 4.56 5.06 1rmlA8 TYR 78 HB2 -0.02 0.13 0.16 -0.04 3.06 3.28 1rmlA8 TYR 78 HB3 0.05 0.07 0.16 -0.04 2.98 3.22 1rmlA8 TYR 78 HD2 0.01 -0.09 -0.21 -0.04 7.15 6.82 1rmlA8 TYR 78 HE2 -0.05 0.02 -0.16 -0.04 6.85 6.61 1rmlA8 LEU 79 H 0.03 0.27 0.12 -0.55 8.37 8.25 1rmlA8 LEU 79 HA -0.07 -0.00 0.33 -0.75 4.35 3.86 1rmlA8 LEU 79 HB2 0.02 -0.08 0.04 -0.04 1.64 1.58 1rmlA8 LEU 79 HB3 0.11 0.06 -0.04 -0.04 1.64 1.73 1rmlA8 LEU 79 HG 0.14 -0.01 -0.09 -0.04 1.64 1.63 1rmlA8 LEU 79 HD13 0.09 0.02 -0.00 -0.04 0.93 1.00 1rmlA8 LEU 79 HD23 -0.01 -0.02 -0.14 -0.04 0.89 0.68 1rmlA8 ALA 80 H -0.18 0.24 0.38 -0.55 8.40 8.29 1rmlA8 ALA 80 HA -0.39 0.25 0.64 -0.75 4.34 4.08 1rmlA8 ALA 80 HB3 -0.81 0.00 -0.17 -0.04 1.41 0.39 1rmlA8 MET 81 H 0.04 0.35 0.03 -0.55 8.47 8.33 1rmlA8 MET 81 HA 0.30 0.15 0.70 -0.75 4.52 4.92 1rmlA8 MET 81 HB2 -0.05 -0.03 -0.09 -0.04 2.15 1.93 1rmlA8 MET 81 HB3 0.13 -0.01 0.13 -0.04 2.03 2.24 1rmlA8 MET 81 HG2 0.15 -0.07 -0.24 -0.04 2.63 2.43 1rmlA8 MET 81 HG3 0.16 -0.02 -0.29 -0.04 2.56 2.36 1rmlA8 MET 81 HE3 0.14 0.10 0.08 -0.04 2.10 2.37 1rmlA8 ASP 82 H -0.04 0.27 -0.02 -0.55 8.40 8.07 1rmlA8 ASP 82 HA -0.11 0.12 0.30 -0.75 4.63 4.19 1rmlA8 ASP 82 HB2 -0.22 -0.11 0.05 -0.04 2.71 2.39 1rmlA8 ASP 82 HB3 -0.23 -0.03 0.18 -0.04 2.70 2.57 1rmlA8 THR 83 H -0.02 0.18 0.18 -0.55 8.28 8.07 1rmlA8 THR 83 HA 0.05 0.20 0.44 -0.75 4.39 4.33 1rmlA8 THR 83 HB 0.07 -0.02 0.11 -0.04 4.32 4.43 1rmlA8 THR 83 HG23 0.28 0.02 0.08 -0.04 1.22 1.56 1rmlA8 ASP 84 H -0.03 -0.05 -0.61 -0.55 8.40 7.15 1rmlA8 ASP 84 HA 0.11 0.20 0.50 -0.75 4.63 4.69 1rmlA8 ASP 84 HB2 -0.06 -0.07 0.01 -0.04 2.71 2.55 1rmlA8 ASP 84 HB3 -0.07 0.01 -0.08 -0.04 2.70 2.52 1rmlA8 GLY 85 H 0.03 0.62 -0.50 -0.55 8.43 8.04 1rmlA8 GLY 85 HA2 0.17 0.14 0.21 -0.51 4.01 4.02 1rmlA8 GLY 85 HA3 -0.87 0.02 0.45 -0.51 4.01 3.10 1rmlA8 LEU 86 H -0.06 -0.02 -0.40 -0.55 8.37 7.34 1rmlA8 LEU 86 HA -0.06 0.31 0.96 -0.75 4.35 4.81 1rmlA8 LEU 86 HB2 -0.08 0.02 -0.13 -0.04 1.64 1.41 1rmlA8 LEU 86 HB3 -0.04 -0.07 0.04 -0.04 1.64 1.53 1rmlA8 LEU 86 HG -0.03 0.07 -0.08 -0.04 1.64 1.56 1rmlA8 LEU 86 HD13 -0.03 -0.01 -0.06 -0.04 0.93 0.79 1rmlA8 LEU 86 HD23 0.03 0.02 -0.13 -0.04 0.89 0.77 1rmlA8 LEU 87 H 0.05 0.27 0.15 -0.55 8.37 8.30 1rmlA8 LEU 87 HA 0.17 0.17 0.52 -0.75 4.35 4.46 1rmlA8 LEU 87 HB2 0.09 -0.05 0.13 -0.04 1.64 1.77 1rmlA8 LEU 87 HB3 0.11 -0.03 -0.01 -0.04 1.64 1.68 1rmlA8 LEU 87 HG 0.27 0.05 0.01 -0.04 1.64 1.93 1rmlA8 LEU 87 HD13 0.13 0.02 0.07 -0.04 0.93 1.10 1rmlA8 LEU 87 HD23 0.18 -0.04 -0.09 -0.04 0.89 0.89 1rmlA8 TYR 88 H 0.18 1.10 0.50 -0.55 8.29 9.52 1rmlA8 TYR 88 HA 0.02 0.07 0.64 -0.75 4.56 4.53 1rmlA8 TYR 88 HB2 0.01 0.07 0.11 -0.04 3.06 3.21 1rmlA8 TYR 88 HB3 0.00 0.20 -0.19 -0.04 2.98 2.94 1rmlA8 TYR 88 HD2 -0.00 0.11 -0.25 -0.04 7.15 6.97 1rmlA8 TYR 88 HE2 -0.01 -0.04 -0.25 -0.04 6.85 6.50 1rmlA8 GLY 89 H 0.02 0.19 0.07 -0.55 8.43 8.16 1rmlA8 GLY 89 HA2 -0.21 0.33 0.61 -0.51 4.01 4.22 1rmlA8 GLY 89 HA3 -0.07 -0.05 0.18 -0.51 4.01 3.56 1rmlA8 SER 90 H -0.12 0.68 0.29 -0.55 8.46 8.77 1rmlA8 SER 90 HA -0.00 0.16 0.82 -0.75 4.49 4.71 1rmlA8 SER 90 HB2 -0.49 0.05 -0.24 -0.04 3.95 3.23 1rmlA8 SER 90 HB3 -0.08 0.00 -0.03 -0.04 3.93 3.78 1rmlA8 GLN 91 H 0.05 0.23 0.12 -0.55 8.47 8.32 1rmlA8 GLN 91 HA 0.16 0.08 0.56 -0.75 4.36 4.41 1rmlA8 GLN 91 HB2 0.06 0.04 0.15 -0.04 2.15 2.36 1rmlA8 GLN 91 HB3 0.04 0.00 0.06 -0.04 2.02 2.08 1rmlA8 GLN 91 HG2 0.07 -0.01 0.19 -0.04 2.40 2.60 1rmlA8 GLN 91 HG3 0.11 0.13 0.06 -0.04 2.39 2.65 1rmlA8 GLN 91 HE21 0.01 -0.02 -0.02 -0.04 6.97 6.90 1rmlA8 GLN 91 HE22 0.02 -0.00 0.00 -0.04 7.69 7.67 1rmlA8 THR 92 H -0.01 -0.02 -0.65 -0.55 8.28 7.05 1rmlA8 THR 92 HA -0.07 0.30 0.87 -0.75 4.39 4.74 1rmlA8 THR 92 HB -0.01 0.06 -0.03 -0.04 4.32 4.29 1rmlA8 THR 92 HG23 0.02 0.00 -0.14 -0.04 1.22 1.06 1rmlA8 PRO 93 HA 0.10 -0.01 0.56 -0.51 4.44 4.58 1rmlA8 PRO 93 HB2 -0.41 0.03 0.05 -0.04 2.28 1.90 1rmlA8 PRO 93 HB3 -0.48 0.02 0.02 -0.04 2.02 1.54 1rmlA8 PRO 93 HG2 -0.31 0.03 0.09 -0.04 2.03 1.80 1rmlA8 PRO 93 HG3 -0.69 0.05 -0.00 -0.04 2.03 1.35 1rmlA8 PRO 93 HD2 -0.16 0.09 0.15 -0.04 3.68 3.73 1rmlA8 PRO 93 HD3 -0.29 0.36 -0.18 -0.04 3.65 3.50 1rmlA8 ASN 94 H 0.07 0.06 0.29 -0.55 8.53 8.41 1rmlA8 ASN 94 HA 0.09 0.23 0.58 -0.75 4.76 4.91 1rmlA8 ASN 94 HB2 0.02 0.02 -0.09 -0.04 2.88 2.79 1rmlA8 ASN 94 HB3 0.02 -0.05 0.13 -0.04 2.79 2.85 1rmlA8 ASN 94 HD21 -0.01 0.00 -0.15 -0.04 7.03 6.83 1rmlA8 ASN 94 HD22 0.00 -0.03 -0.03 -0.04 7.74 7.64 1rmlA8 GLU 95 H 0.01 0.22 0.07 -0.55 8.60 8.35 1rmlA8 GLU 95 HA -0.04 0.08 0.41 -0.75 4.29 3.98 1rmlA8 GLU 95 HB2 -0.00 -0.01 0.18 -0.04 2.09 2.22 1rmlA8 GLU 95 HB3 -0.01 0.06 0.22 -0.04 1.99 2.22 1rmlA8 GLU 95 HG2 -0.02 -0.02 -0.00 -0.04 2.34 2.26 1rmlA8 GLU 95 HG3 -0.01 0.02 0.04 -0.04 2.34 2.35 1rmlA8 GLU 96 H -0.08 0.53 0.27 -0.55 8.60 8.77 1rmlA8 GLU 96 HA -0.02 0.04 0.35 -0.75 4.29 3.90 1rmlA8 GLU 96 HB2 0.03 0.23 -0.19 -0.04 2.09 2.13 1rmlA8 GLU 96 HB3 0.04 -0.04 -0.13 -0.04 1.99 1.82 1rmlA8 GLU 96 HG2 0.22 -0.06 -0.25 -0.04 2.34 2.21 1rmlA8 GLU 96 HG3 0.10 0.04 -0.01 -0.04 2.34 2.43 1rmlA8 CYS 97 H -0.06 0.08 0.19 -0.55 8.50 8.16 1rmlA8 CYS 97 HA -0.21 0.08 0.67 -0.75 4.58 4.37 1rmlA8 CYS 97 HB2 -0.05 0.04 0.08 -0.04 2.97 3.00 1rmlA8 CYS 97 HB3 0.06 -0.23 0.27 -0.04 2.97 3.02 1rmlA8 LEU 98 H -0.32 0.09 0.07 -0.55 8.37 7.66 1rmlA8 LEU 98 HA -0.74 0.18 0.37 -0.75 4.35 3.41 1rmlA8 LEU 98 HB2 -0.30 -0.03 0.05 -0.04 1.64 1.32 1rmlA8 LEU 98 HB3 -0.23 -0.05 -0.04 -0.04 1.64 1.28 1rmlA8 LEU 98 HG -1.97 -0.02 -0.13 -0.04 1.64 -0.52 1rmlA8 LEU 98 HD13 -0.06 0.01 -0.17 -0.04 0.93 0.67 1rmlA8 LEU 98 HD23 -0.23 -0.07 -0.33 -0.04 0.89 0.22 1rmlA8 PHE 99 H -0.04 0.18 0.28 -0.55 8.34 8.21 1rmlA8 PHE 99 HA -0.01 -0.04 0.64 -0.75 4.62 4.45 1rmlA8 PHE 99 HB2 -0.09 0.12 -0.22 -0.04 3.15 2.91 1rmlA8 PHE 99 HB3 0.14 -0.08 -0.14 -0.04 3.06 2.94 1rmlA8 PHE 99 HD2 -0.09 -0.06 -0.41 -0.04 7.28 6.69 1rmlA8 PHE 99 HE2 0.01 -0.04 -0.16 -0.04 7.38 7.15 1rmlA8 PHE 99 HZ 0.08 0.02 -0.15 -0.04 7.32 7.23 1rmlA8 LEU 100 H 0.21 0.62 0.16 -0.55 8.37 8.81 1rmlA8 LEU 100 HA 0.07 0.24 0.03 -0.75 4.35 3.94 1rmlA8 LEU 100 HB2 0.04 0.20 0.16 -0.04 1.64 2.00 1rmlA8 LEU 100 HB3 -0.02 -0.04 0.01 -0.04 1.64 1.55 1rmlA8 LEU 100 HG 0.01 0.15 0.18 -0.04 1.64 1.93 1rmlA8 LEU 100 HD13 -0.03 -0.03 0.02 -0.04 0.93 0.86 1rmlA8 LEU 100 HD23 -0.01 -0.06 0.06 -0.04 0.89 0.83 1rmlA8 GLU 101 H 0.10 0.08 0.04 -0.55 8.60 8.27 1rmlA8 GLU 101 HA -0.01 0.30 0.82 -0.75 4.29 4.65 1rmlA8 GLU 101 HB2 0.31 0.03 -0.10 -0.04 2.09 2.29 1rmlA8 GLU 101 HB3 0.09 -0.02 -0.05 -0.04 1.99 1.97 1rmlA8 GLU 101 HG2 -0.28 -0.09 -0.36 -0.04 2.34 1.57 1rmlA8 GLU 101 HG3 -0.76 0.13 -0.10 -0.04 2.34 1.56 1rmlA8 ARG 102 H -0.03 0.16 -0.15 -0.55 8.46 7.88 1rmlA8 ARG 102 HA 0.01 0.11 0.77 -0.75 4.34 4.48 1rmlA8 ARG 102 HB2 0.02 0.07 0.09 -0.04 1.90 2.04 1rmlA8 ARG 102 HB3 0.01 0.05 0.02 -0.04 1.80 1.83 1rmlA8 ARG 102 HG2 0.02 0.05 -0.06 -0.04 1.67 1.65 1rmlA8 ARG 102 HG3 0.04 0.05 -0.07 -0.04 1.67 1.66 1rmlA8 ARG 102 HD2 -0.01 0.02 -0.26 -0.04 3.22 2.94 1rmlA8 ARG 102 HD3 -0.01 -0.11 -0.80 -0.04 3.22 2.26 1rmlA8 LEU 103 H 0.05 0.23 -0.01 -0.55 8.37 8.09 1rmlA8 LEU 103 HA 0.02 -0.05 0.33 -0.75 4.35 3.89 1rmlA8 LEU 103 HB2 0.01 0.11 -0.49 -0.04 1.64 1.24 1rmlA8 LEU 103 HB3 0.03 0.05 -0.08 -0.04 1.64 1.59 1rmlA8 LEU 103 HG -0.00 0.13 0.10 -0.04 1.64 1.83 1rmlA8 LEU 103 HD13 -0.01 0.03 -0.04 -0.04 0.93 0.87 1rmlA8 LEU 103 HD23 0.02 0.02 -0.26 -0.04 0.89 0.62 1rmlA8 GLU 104 H 0.08 -0.03 0.03 -0.55 8.60 8.13 1rmlA8 GLU 104 HA 0.16 0.28 0.87 -0.75 4.29 4.84 1rmlA8 GLU 104 HB2 0.13 0.06 0.05 -0.04 2.09 2.29 1rmlA8 GLU 104 HB3 0.06 -0.17 0.11 -0.04 1.99 1.94 1rmlA8 GLU 104 HG2 -0.05 0.09 0.04 -0.04 2.34 2.38 1rmlA8 GLU 104 HG3 -0.27 -0.05 -0.02 -0.04 2.34 1.96 1rmlA8 GLU 105 H 0.12 -0.14 -0.04 -0.55 8.60 8.01 1rmlA8 GLU 105 HA 0.06 0.34 0.92 -0.75 4.29 4.85 1rmlA8 GLU 105 HB2 0.17 0.06 -0.06 -0.04 2.09 2.23 1rmlA8 GLU 105 HB3 0.29 -0.20 0.15 -0.04 1.99 2.20 1rmlA8 GLU 105 HG2 0.05 0.15 -0.14 -0.04 2.34 2.36 1rmlA8 GLU 105 HG3 0.09 0.07 0.01 -0.04 2.34 2.47 1rmlA8 ASN 106 H -0.00 0.04 0.05 -0.55 8.53 8.08 1rmlA8 ASN 106 HA -0.08 0.19 0.56 -0.75 4.76 4.67 1rmlA8 ASN 106 HB2 -0.04 0.02 -0.25 -0.04 2.88 2.57 1rmlA8 ASN 106 HB3 -0.10 0.01 0.17 -0.04 2.79 2.82 1rmlA8 ASN 106 HD21 -0.05 -0.02 0.02 -0.04 7.03 6.93 1rmlA8 ASN 106 HD22 -0.07 0.01 0.03 -0.04 7.74 7.67 1rmlA8 HIS 107 H -0.06 0.01 0.01 -0.55 8.41 7.83 1rmlA8 HIS 107 HA -0.11 0.14 0.47 -0.75 4.63 4.39 1rmlA8 HIS 107 HB2 -0.51 -0.21 -0.21 -0.04 3.26 2.29 1rmlA8 HIS 107 HB3 -0.39 0.04 0.02 -0.04 3.20 2.83 1rmlA8 HIS 107 HD2 -0.07 -0.00 0.12 -0.04 6.97 6.97 1rmlA8 HIS 107 HE1 -0.05 -0.05 0.06 -0.04 7.75 7.67 1rmlA8 TYR 108 H -0.50 -0.06 0.11 -0.55 8.29 7.28 1rmlA8 TYR 108 HA 0.07 0.48 0.42 -0.75 4.56 4.77 1rmlA8 TYR 108 HB2 -0.03 -0.19 0.08 -0.04 3.06 2.87 1rmlA8 TYR 108 HB3 -0.04 -0.16 0.20 -0.04 2.98 2.94 1rmlA8 TYR 108 HD2 0.01 -0.02 -0.32 -0.04 7.15 6.77 1rmlA8 TYR 108 HE2 -0.00 0.09 -0.06 -0.04 6.85 6.84 1rmlA8 ASN 109 H 0.07 0.07 0.18 -0.55 8.53 8.30 1rmlA8 ASN 109 HA -0.12 0.09 0.50 -0.75 4.76 4.47 1rmlA8 ASN 109 HB2 -0.23 0.03 0.08 -0.04 2.88 2.72 1rmlA8 ASN 109 HB3 -0.57 -0.06 0.13 -0.04 2.79 2.25 1rmlA8 ASN 109 HD21 -0.06 -0.15 0.12 -0.04 7.03 6.90 1rmlA8 ASN 109 HD22 0.01 0.02 0.07 -0.04 7.74 7.79 1rmlA8 THR 110 H -0.05 -0.05 0.03 -0.55 8.28 7.66 1rmlA8 THR 110 HA -0.07 0.25 0.45 -0.75 4.39 4.26 1rmlA8 THR 110 HB 0.27 0.10 -0.01 -0.04 4.32 4.65 1rmlA8 THR 110 HG23 -0.13 -0.02 -0.15 -0.04 1.22 0.87 1rmlA8 TYR 111 H 0.03 0.11 0.31 -0.55 8.29 8.19 1rmlA8 TYR 111 HA -0.04 0.17 0.41 -0.75 4.56 4.35 1rmlA8 TYR 111 HB2 -0.90 -0.05 -0.07 -0.04 3.06 2.00 1rmlA8 TYR 111 HB3 -0.35 -0.15 -0.19 -0.04 2.98 2.24 1rmlA8 TYR 111 HD2 0.01 -0.03 -0.02 -0.04 7.15 7.07 1rmlA8 TYR 111 HE2 0.19 -0.07 -0.02 -0.04 6.85 6.91 1rmlA8 ILE 112 H 0.23 0.00 -0.19 -0.55 8.25 7.74 1rmlA8 ILE 112 HA -0.06 0.06 0.35 -0.75 4.18 3.77 1rmlA8 ILE 112 HB -0.17 0.06 -0.05 -0.04 1.89 1.68 1rmlA8 ILE 112 HG12 -1.81 0.02 0.09 -0.04 1.49 -0.25 1rmlA8 ILE 112 HG13 -0.75 0.11 -0.59 -0.04 1.21 -0.06 1rmlA8 ILE 112 HG23 -0.17 0.00 -0.30 -0.04 0.93 0.43 1rmlA8 ILE 112 HD13 -0.91 -0.02 -0.06 -0.04 0.88 -0.15 1rmlA8 SER 113 H 0.43 0.57 -0.10 -0.55 8.46 8.82 1rmlA8 SER 113 HA 0.03 0.10 0.35 -0.75 4.49 4.22 1rmlA8 SER 113 HB2 0.20 -0.10 0.07 -0.04 3.95 4.08 1rmlA8 SER 113 HB3 0.28 0.10 0.11 -0.04 3.93 4.38 1rmlA8 LYS 114 H -0.02 0.27 0.19 -0.55 8.42 8.31 1rmlA8 LYS 114 HA 0.01 0.09 0.42 -0.75 4.32 4.07 1rmlA8 LYS 114 HB2 -0.01 -0.13 -0.10 -0.04 1.87 1.59 1rmlA8 LYS 114 HB3 -0.09 0.04 -0.22 -0.04 1.79 1.49 1rmlA8 LYS 114 HG2 -0.03 0.01 0.12 -0.04 1.46 1.51 1rmlA8 LYS 114 HG3 -0.02 0.10 0.04 -0.04 1.46 1.54 1rmlA8 LYS 114 HD2 -0.10 -0.08 -0.11 -0.04 1.69 1.36 1rmlA8 LYS 114 HD3 -0.06 -0.04 -0.12 -0.04 1.68 1.42 1rmlA8 LYS 114 HE2 -0.03 0.07 -0.05 -0.04 2.99 2.94 1rmlA8 LYS 114 HE3 -0.03 -0.02 -0.07 -0.04 2.99 2.82 1rmlA8 LYS 115 H -0.00 0.06 -0.63 -0.55 8.42 7.30 1rmlA8 LYS 115 HA -0.00 0.18 0.65 -0.75 4.32 4.39 1rmlA8 LYS 115 HB2 0.02 -0.01 0.09 -0.04 1.87 1.93 1rmlA8 LYS 115 HB3 0.13 0.19 -0.01 -0.04 1.79 2.06 1rmlA8 LYS 115 HG2 0.03 0.02 0.15 -0.04 1.46 1.62 1rmlA8 LYS 115 HG3 0.03 0.09 0.21 -0.04 1.46 1.75 1rmlA8 LYS 115 HD2 0.07 -0.09 0.02 -0.04 1.69 1.65 1rmlA8 LYS 115 HD3 0.14 0.03 -0.06 -0.04 1.68 1.75 1rmlA8 LYS 115 HE2 0.06 -0.00 0.09 -0.04 2.99 3.10 1rmlA8 LYS 115 HE3 0.03 0.08 0.09 -0.04 2.99 3.14 1rmlA8 HIS 116 H 0.09 0.73 -0.27 -0.55 8.41 8.42 1rmlA8 HIS 116 HA -0.24 0.13 0.69 -0.75 4.63 4.46 1rmlA8 HIS 116 HB2 0.16 0.03 -0.04 -0.04 3.26 3.38 1rmlA8 HIS 116 HB3 -0.29 -0.11 0.22 -0.04 3.20 2.97 1rmlA8 HIS 116 HD2 -0.05 0.11 -0.17 -0.04 6.97 6.81 1rmlA8 HIS 116 HE1 -0.58 -0.01 0.06 -0.04 7.75 7.18 1rmlA8 ALA 117 H -0.06 0.25 -0.11 -0.55 8.40 7.93 1rmlA8 ALA 117 HA -0.05 0.02 0.34 -0.75 4.34 3.90 1rmlA8 ALA 117 HB3 -0.05 0.04 -0.03 -0.04 1.41 1.34 1rmlA8 GLU 118 H -0.19 0.10 -0.32 -0.55 8.60 7.64 1rmlA8 GLU 118 HA -0.11 0.13 0.38 -0.75 4.29 3.94 1rmlA8 GLU 118 HB2 -0.17 0.01 0.04 -0.04 2.09 1.94 1rmlA8 GLU 118 HB3 -0.29 0.01 -0.02 -0.04 1.99 1.65 1rmlA8 GLU 118 HG2 -0.17 0.02 -0.12 -0.04 2.34 2.03 1rmlA8 GLU 118 HG3 -0.11 0.02 0.10 -0.04 2.34 2.30 1rmlA8 LYS 119 H -0.31 0.20 -0.46 -0.55 8.42 7.30 1rmlA8 LYS 119 HA -0.06 0.22 0.77 -0.75 4.32 4.49 1rmlA8 LYS 119 HB2 -0.83 -0.04 0.00 -0.04 1.87 0.96 1rmlA8 LYS 119 HB3 -1.14 0.00 -0.02 -0.04 1.79 0.59 1rmlA8 LYS 119 HG2 0.18 0.00 0.06 -0.04 1.46 1.67 1rmlA8 LYS 119 HG3 -0.12 0.03 -0.03 -0.04 1.46 1.29 1rmlA8 LYS 119 HD2 -0.74 0.01 -0.03 -0.04 1.69 0.89 1rmlA8 LYS 119 HD3 0.55 -0.02 -0.01 -0.04 1.68 2.16 1rmlA8 LYS 119 HE2 0.12 0.00 0.00 -0.04 2.99 3.08 1rmlA8 LYS 119 HE3 -0.09 0.00 -0.03 -0.04 2.99 2.84 1rmlA8 ASN 120 H -0.06 0.16 -0.56 -0.55 8.53 7.53 1rmlA8 ASN 120 HA -0.06 0.05 0.27 -0.75 4.76 4.26 1rmlA8 ASN 120 HB2 0.22 0.06 -0.49 -0.04 2.88 2.63 1rmlA8 ASN 120 HB3 0.41 -0.10 0.31 -0.04 2.79 3.37 1rmlA8 ASN 120 HD21 -0.04 0.27 0.04 -0.04 7.03 7.26 1rmlA8 ASN 120 HD22 -0.07 -0.05 0.00 -0.04 7.74 7.59 1rmlA8 TRP 121 H 0.17 0.35 -0.21 -0.55 7.97 7.73 1rmlA8 TRP 121 HA -0.23 0.16 0.48 -0.75 4.62 4.27 1rmlA8 TRP 121 HB2 0.10 -0.03 0.19 -0.04 3.23 3.45 1rmlA8 TRP 121 HB3 0.01 0.02 0.21 -0.04 3.23 3.44 1rmlA8 TRP 121 HD1 -0.17 0.14 -0.23 -0.04 7.22 6.91 1rmlA8 TRP 121 HE1 0.23 -0.02 -0.09 -0.04 10.20 10.27 1rmlA8 TRP 121 HE3 -0.31 -0.04 0.00 -0.04 7.59 7.21 1rmlA8 TRP 121 HZ2 0.13 0.03 -0.05 -0.04 7.44 7.50 1rmlA8 TRP 121 HZ3 -0.83 0.00 -0.57 -0.04 7.13 5.69 1rmlA8 TRP 121 HH2 0.02 0.07 -0.04 -0.04 7.19 7.21 1rmlA8 PHE 122 H 0.36 0.73 0.58 -0.55 8.34 9.45 1rmlA8 PHE 122 HA 0.13 -0.02 0.28 -0.75 4.62 4.25 1rmlA8 PHE 122 HB2 0.04 0.12 -0.21 -0.04 3.15 3.05 1rmlA8 PHE 122 HB3 0.01 -0.17 -0.12 -0.04 3.06 2.74 1rmlA8 PHE 122 HD2 0.08 0.14 0.12 -0.04 7.28 7.57 1rmlA8 PHE 122 HE2 0.02 -0.02 -0.01 -0.04 7.38 7.33 1rmlA8 PHE 122 HZ -0.31 -0.02 -0.02 -0.04 7.32 6.92 1rmlA8 VAL 123 H 0.24 0.22 -0.07 -0.55 8.24 8.08 1rmlA8 VAL 123 HA 0.19 0.21 0.86 -0.75 4.13 4.63 1rmlA8 VAL 123 HB -0.10 -0.00 -0.20 -0.04 2.12 1.77 1rmlA8 VAL 123 HG13 -0.21 0.01 0.04 -0.04 0.97 0.76 1rmlA8 VAL 123 HG23 0.25 0.00 -0.13 -0.04 0.95 1.03 1rmlA8 GLY 124 H 0.07 0.30 -0.13 -0.55 8.43 8.13 1rmlA8 GLY 124 HA2 -0.06 0.25 0.36 -0.51 4.01 4.06 1rmlA8 GLY 124 HA3 -0.22 -0.14 -0.60 -0.51 4.01 2.54 1rmlA8 LEU 125 H 0.14 0.20 -0.02 -0.55 8.37 8.15 1rmlA8 LEU 125 HA 0.01 0.04 0.60 -0.75 4.35 4.24 1rmlA8 LEU 125 HB2 0.02 -0.00 -0.10 -0.04 1.64 1.51 1rmlA8 LEU 125 HB3 0.04 -0.05 -0.23 -0.04 1.64 1.36 1rmlA8 LEU 125 HG 0.19 -0.03 -0.10 -0.04 1.64 1.66 1rmlA8 LEU 125 HD13 0.24 0.02 -0.12 -0.04 0.93 1.03 1rmlA8 LEU 125 HD23 0.09 0.03 -0.50 -0.04 0.89 0.47 1rmlA8 LYS 126 H -0.06 0.22 0.30 -0.55 8.42 8.33 1rmlA8 LYS 126 HA -0.11 -0.02 0.33 -0.75 4.32 3.77 1rmlA8 LYS 126 HB2 -0.06 0.17 0.13 -0.04 1.87 2.07 1rmlA8 LYS 126 HB3 -0.08 -0.15 -0.00 -0.04 1.79 1.51 1rmlA8 LYS 126 HG2 -0.07 -0.07 0.03 -0.04 1.46 1.31 1rmlA8 LYS 126 HG3 -0.05 0.08 0.02 -0.04 1.46 1.47 1rmlA8 LYS 126 HD2 -0.04 -0.01 -0.12 -0.04 1.69 1.48 1rmlA8 LYS 126 HD3 -0.05 0.00 -0.16 -0.04 1.68 1.42 1rmlA8 LYS 126 HE2 -0.03 0.00 -0.05 -0.04 2.99 2.87 1rmlA8 LYS 126 HE3 -0.03 0.03 -0.03 -0.04 2.99 2.92 1rmlA8 LYS 127 H -0.16 0.07 0.08 -0.55 8.42 7.86 1rmlA8 LYS 127 HA -0.35 0.10 0.46 -0.75 4.32 3.78 1rmlA8 LYS 127 HB2 -0.14 0.13 0.14 -0.04 1.87 1.96 1rmlA8 LYS 127 HB3 -0.20 -0.22 0.09 -0.04 1.79 1.42 1rmlA8 LYS 127 HG2 -0.13 -0.01 0.11 -0.04 1.46 1.39 1rmlA8 LYS 127 HG3 -0.15 -0.09 0.13 -0.04 1.46 1.31 1rmlA8 LYS 127 HD2 -0.11 -0.05 -0.20 -0.04 1.69 1.28 1rmlA8 LYS 127 HD3 -0.09 0.09 0.06 -0.04 1.68 1.70 1rmlA8 LYS 127 HE2 -0.07 0.04 0.04 -0.04 2.99 2.95 1rmlA8 LYS 127 HE3 -0.09 -0.01 0.03 -0.04 2.99 2.88 1rmlA8 ASN 128 H -0.42 0.79 0.26 -0.55 8.53 8.62 1rmlA8 ASN 128 HA -0.00 0.17 0.61 -0.75 4.76 4.78 1rmlA8 ASN 128 HB2 -0.06 -0.10 -0.25 -0.04 2.88 2.43 1rmlA8 ASN 128 HB3 0.00 0.03 -0.13 -0.04 2.79 2.65 1rmlA8 ASN 128 HD21 0.01 -0.01 0.09 -0.04 7.03 7.08 1rmlA8 ASN 128 HD22 -0.01 -0.03 0.03 -0.04 7.74 7.69 1rmlA8 GLY 129 H -0.14 0.21 0.07 -0.55 8.43 8.03 1rmlA8 GLY 129 HA2 0.38 -0.06 0.22 -0.51 4.01 4.03 1rmlA8 GLY 129 HA3 0.27 0.20 0.83 -0.51 4.01 4.80 1rmlA8 SER 130 H 0.00 0.16 0.05 -0.55 8.46 8.13 1rmlA8 SER 130 HA 0.04 0.02 0.42 -0.75 4.49 4.21 1rmlA8 SER 130 HB2 0.01 0.05 -0.46 -0.04 3.95 3.51 1rmlA8 SER 130 HB3 -0.01 0.03 -0.09 -0.04 3.93 3.83 1rmlA8 CYS 131 H 0.02 0.18 0.20 -0.55 8.50 8.35 1rmlA8 CYS 131 HA 0.01 -0.01 0.74 -0.75 4.58 4.56 1rmlA8 CYS 131 HB2 0.04 -0.16 0.02 -0.04 2.97 2.84 1rmlA8 CYS 131 HB3 0.02 0.11 0.05 -0.04 2.97 3.11 1rmlA8 LYS 132 H -0.02 0.12 0.21 -0.55 8.42 8.17 1rmlA8 LYS 132 HA -0.07 0.21 0.90 -0.75 4.32 4.60 1rmlA8 LYS 132 HB2 -0.07 -0.04 0.10 -0.04 1.87 1.83 1rmlA8 LYS 132 HB3 -0.14 -0.02 -0.20 -0.04 1.79 1.39 1rmlA8 LYS 132 HG2 -0.06 0.24 0.12 -0.04 1.46 1.73 1rmlA8 LYS 132 HG3 -0.07 -0.03 0.04 -0.04 1.46 1.37 1rmlA8 LYS 132 HD2 -0.04 -0.29 -0.66 -0.04 1.69 0.65 1rmlA8 LYS 132 HD3 -0.05 -0.06 -0.06 -0.04 1.68 1.47 1rmlA8 LYS 132 HE2 -0.04 0.00 0.01 -0.04 2.99 2.92 1rmlA8 LYS 132 HE3 -0.03 0.13 -0.26 -0.04 2.99 2.79 1rmlA8 ARG 133 H -0.15 0.22 0.03 -0.55 8.46 8.00 1rmlA8 ARG 133 HA -0.22 0.38 0.73 -0.75 4.34 4.47 1rmlA8 ARG 133 HB2 -0.13 0.01 -0.15 -0.04 1.90 1.59 1rmlA8 ARG 133 HB3 -0.09 -0.03 -0.20 -0.04 1.80 1.44 1rmlA8 ARG 133 HG2 -0.07 -0.01 -0.03 -0.04 1.67 1.52 1rmlA8 ARG 133 HG3 -0.11 -0.03 0.16 -0.04 1.67 1.64 1rmlA8 ARG 133 HD2 -0.11 0.03 -0.04 -0.04 3.22 3.05 1rmlA8 ARG 133 HD3 -0.09 -0.00 -0.11 -0.04 3.22 2.98 1rmlA8 GLY 134 H -0.75 0.19 0.16 -0.55 8.43 7.48 1rmlA8 GLY 134 HA2 -2.28 -0.00 0.13 -0.51 4.01 1.35 1rmlA8 GLY 134 HA3 -0.62 0.16 0.70 -0.51 4.01 3.74 1rmlA8 PRO 135 HA 0.17 0.08 0.49 -0.51 4.44 4.67 1rmlA8 PRO 135 HB2 0.26 0.02 0.21 -0.04 2.28 2.74 1rmlA8 PRO 135 HB3 0.66 0.03 0.11 -0.04 2.02 2.77 1rmlA8 PRO 135 HG2 0.13 0.04 0.11 -0.04 2.03 2.27 1rmlA8 PRO 135 HG3 0.37 0.03 0.09 -0.04 2.03 2.48 1rmlA8 PRO 135 HD2 -0.10 0.20 0.18 -0.04 3.68 3.92 1rmlA8 PRO 135 HD3 0.16 0.10 0.19 -0.04 3.65 4.05 1rmlA8 ARG 136 H -0.45 0.51 0.03 -0.55 8.46 8.00 1rmlA8 ARG 136 HA 0.09 0.12 0.48 -0.75 4.34 4.27 1rmlA8 ARG 136 HB2 -0.17 -0.03 -0.33 -0.04 1.90 1.33 1rmlA8 ARG 136 HB3 -0.07 -0.06 0.13 -0.04 1.80 1.76 1rmlA8 ARG 136 HG2 -0.03 -0.07 0.00 -0.04 1.67 1.54 1rmlA8 ARG 136 HG3 0.00 0.22 0.20 -0.04 1.67 2.06 1rmlA8 ARG 136 HD2 -0.13 -0.03 -0.54 -0.04 3.22 2.48 1rmlA8 ARG 136 HD3 -0.06 -0.05 -0.09 -0.04 3.22 2.98 1rmlA8 THR 137 H -0.38 0.15 0.01 -0.55 8.28 7.51 1rmlA8 THR 137 HA -0.04 0.14 0.75 -0.75 4.39 4.49 1rmlA8 THR 137 HB -0.12 -0.01 -0.16 -0.04 4.32 4.00 1rmlA8 THR 137 HG23 -0.24 -0.03 0.08 -0.04 1.22 0.99 1rmlA8 HIS 138 H 0.16 0.20 0.01 -0.55 8.41 8.23 1rmlA8 HIS 138 HA 0.42 0.31 1.05 -0.75 4.63 5.66 1rmlA8 HIS 138 HB2 0.10 0.04 -0.02 -0.04 3.26 3.35 1rmlA8 HIS 138 HB3 0.20 -0.07 0.17 -0.04 3.20 3.45 1rmlA8 HIS 138 HD2 0.28 0.12 0.02 -0.04 6.97 7.35 1rmlA8 HIS 138 HE1 0.16 -0.13 -0.31 -0.04 7.75 7.43 1rmlA8 TYR 139 H 0.19 0.15 0.14 -0.55 8.29 8.22 1rmlA8 TYR 139 HA -0.61 0.02 0.34 -0.75 4.56 3.55 1rmlA8 TYR 139 HB2 -0.09 0.07 0.17 -0.04 3.06 3.17 1rmlA8 TYR 139 HB3 -0.12 0.04 0.08 -0.04 2.98 2.93 1rmlA8 TYR 139 HD2 -0.86 0.02 0.04 -0.04 7.15 6.30 1rmlA8 TYR 139 HE2 -0.09 0.03 0.02 -0.04 6.85 6.76 1rmlA8 GLY 140 H -0.37 0.14 0.12 -0.55 8.43 7.77 1rmlA8 GLY 140 HA2 -0.17 0.02 0.33 -0.51 4.01 3.67 1rmlA8 GLY 140 HA3 -0.07 0.13 0.36 -0.51 4.01 3.92 1rmlA8 GLN 141 H -0.30 0.03 -0.72 -0.55 8.47 6.94 1rmlA8 GLN 141 HA -0.18 0.21 0.95 -0.75 4.36 4.58 1rmlA8 GLN 141 HB2 -0.16 0.13 0.10 -0.04 2.15 2.17 1rmlA8 GLN 141 HB3 -0.15 -0.17 0.03 -0.04 2.02 1.69 1rmlA8 GLN 141 HG2 -0.09 0.05 -0.13 -0.04 2.40 2.20 1rmlA8 GLN 141 HG3 -0.07 0.34 -0.36 -0.04 2.39 2.25 1rmlA8 GLN 141 HE21 0.02 0.54 0.08 -0.04 6.97 7.57 1rmlA8 GLN 141 HE22 0.03 -0.02 -0.09 -0.04 7.69 7.57 1rmlA8 LYS 142 H -0.23 0.33 0.08 -0.55 8.42 8.04 1rmlA8 LYS 142 HA -0.39 0.07 0.39 -0.75 4.32 3.63 1rmlA8 LYS 142 HB2 -0.22 0.16 0.20 -0.04 1.87 1.96 1rmlA8 LYS 142 HB3 -0.29 -0.24 0.17 -0.04 1.79 1.38 1rmlA8 LYS 142 HG2 -0.26 -0.05 0.17 -0.04 1.46 1.27 1rmlA8 LYS 142 HG3 -0.38 0.01 0.15 -0.04 1.46 1.21 1rmlA8 LYS 142 HD2 -0.24 0.01 0.00 -0.04 1.69 1.42 1rmlA8 LYS 142 HD3 -0.19 0.06 0.06 -0.04 1.68 1.58 1rmlA8 LYS 142 HE2 -0.11 0.09 0.03 -0.04 2.99 2.96 1rmlA8 LYS 142 HE3 -0.12 -0.01 0.05 -0.04 2.99 2.86 1rmlA8 ALA 143 H -0.26 0.00 -1.00 -0.55 8.40 6.59 1rmlA8 ALA 143 HA -0.29 0.03 0.20 -0.75 4.34 3.53 1rmlA8 ALA 143 HB3 -0.18 -0.01 -0.48 -0.04 1.41 0.69 1rmlA8 ILE 144 H -0.38 0.64 -0.33 -0.55 8.25 7.63 1rmlA8 ILE 144 HA -0.56 0.39 0.40 -0.75 4.18 3.66 1rmlA8 ILE 144 HB -0.01 -0.04 -0.04 -0.04 1.89 1.76 1rmlA8 ILE 144 HG12 -0.44 0.06 -0.01 -0.04 1.49 1.06 1rmlA8 ILE 144 HG13 -0.31 -0.12 -0.22 -0.04 1.21 0.52 1rmlA8 ILE 144 HG23 -0.17 0.01 -0.30 -0.04 0.93 0.43 1rmlA8 ILE 144 HD13 -0.86 0.02 -0.10 -0.04 0.88 -0.10 1rmlA8 LEU 145 H -0.52 0.15 -0.20 -0.55 8.37 7.26 1rmlA8 LEU 145 HA -0.40 -0.13 0.53 -0.75 4.35 3.60 1rmlA8 LEU 145 HB2 -0.63 0.05 0.38 -0.04 1.64 1.40 1rmlA8 LEU 145 HB3 -1.43 -0.01 0.14 -0.04 1.64 0.29 1rmlA8 LEU 145 HG -0.47 -0.08 0.05 -0.04 1.64 1.09 1rmlA8 LEU 145 HD13 -0.45 0.01 -0.01 -0.04 0.93 0.44 1rmlA8 LEU 145 HD23 -0.55 0.00 0.03 -0.04 0.89 0.33 1rmlA8 PHE 146 H 0.00 0.01 0.31 -0.55 8.34 8.11 1rmlA8 PHE 146 HA -0.04 0.31 1.00 -0.75 4.62 5.14 1rmlA8 PHE 146 HB2 0.18 -0.08 0.14 -0.04 3.15 3.35 1rmlA8 PHE 146 HB3 0.15 0.00 -0.08 -0.04 3.06 3.10 1rmlA8 PHE 146 HD2 0.12 -0.00 -0.12 -0.04 7.28 7.24 1rmlA8 PHE 146 HE2 -0.03 -0.08 -0.10 -0.04 7.38 7.13 1rmlA8 PHE 146 HZ -0.01 -0.27 -0.11 -0.04 7.32 6.89 1rmlA8 LEU 147 H 0.27 0.97 0.28 -0.55 8.37 9.35 1rmlA8 LEU 147 HA 0.23 0.18 0.89 -0.75 4.35 4.90 1rmlA8 LEU 147 HB2 0.47 -0.15 -0.09 -0.04 1.64 1.82 1rmlA8 LEU 147 HB3 0.36 0.06 0.07 -0.04 1.64 2.09 1rmlA8 LEU 147 HG -0.18 -0.09 -0.07 -0.04 1.64 1.27 1rmlA8 LEU 147 HD13 0.02 0.01 -0.15 -0.04 0.93 0.77 1rmlA8 LEU 147 HD23 -0.05 0.03 -0.12 -0.04 0.89 0.71 1rmlA8 PRO 148 HA 0.13 0.04 0.65 -0.51 4.44 4.75 1rmlA8 PRO 148 HB2 0.09 0.03 0.01 -0.04 2.28 2.37 1rmlA8 PRO 148 HB3 0.11 -0.01 0.05 -0.04 2.02 2.14 1rmlA8 PRO 148 HG2 0.11 0.06 0.12 -0.04 2.03 2.28 1rmlA8 PRO 148 HG3 0.17 -0.01 0.05 -0.04 2.03 2.20 1rmlA8 PRO 148 HD2 0.13 0.13 0.21 -0.04 3.68 4.11 1rmlA8 PRO 148 HD3 0.21 0.34 0.14 -0.04 3.65 4.30 1rmlA8 LEU 149 H 0.10 0.45 0.24 -0.55 8.37 8.62 1rmlA8 LEU 149 HA 0.05 0.22 0.96 -0.75 4.35 4.82 1rmlA8 LEU 149 HB2 0.04 0.01 0.12 -0.04 1.64 1.76 1rmlA8 LEU 149 HB3 0.06 0.01 -0.07 -0.04 1.64 1.60 1rmlA8 LEU 149 HG 0.13 0.26 0.23 -0.04 1.64 2.21 1rmlA8 LEU 149 HD13 0.06 -0.04 0.07 -0.04 0.93 0.98 1rmlA8 LEU 149 HD23 0.13 0.01 -0.03 -0.04 0.89 0.95 1rmlA8 PRO 150 HA 0.03 0.03 0.58 -0.51 4.44 4.57 1rmlA8 PRO 150 HB2 0.03 -0.02 0.07 -0.04 2.28 2.32 1rmlA8 PRO 150 HB3 0.03 -0.02 0.12 -0.04 2.02 2.12 1rmlA8 PRO 150 HG2 0.04 0.06 0.01 -0.04 2.03 2.09 1rmlA8 PRO 150 HG3 0.05 0.00 0.01 -0.04 2.03 2.05 1rmlA8 PRO 150 HD2 0.05 0.17 0.08 -0.04 3.68 3.94 1rmlA8 PRO 150 HD3 0.06 0.05 -0.60 -0.04 3.65 3.12 1rmlA8 VAL 151 H 0.02 0.20 0.22 -0.55 8.24 8.12 1rmlA8 VAL 151 HA 0.01 0.05 0.31 -0.75 4.13 3.76 1rmlA8 VAL 151 HB 0.01 -0.07 0.20 -0.04 2.12 2.22 1rmlA8 VAL 151 HG13 0.01 -0.00 0.08 -0.04 0.97 1.02 1rmlA8 VAL 151 HG23 0.01 0.06 -0.49 -0.04 0.95 0.49 1rmlA8 SER 152 H 0.01 0.04 0.16 -0.55 8.46 8.12 1rmlA8 SER 152 HA 0.00 0.10 0.47 -0.75 4.49 4.31 1rmlA8 SER 152 HB2 0.00 -0.02 0.19 -0.04 3.95 4.08 1rmlA8 SER 152 HB3 0.01 -0.00 0.25 -0.04 3.93 4.14 1rmlA8 SER 153 H 0.00 0.43 0.39 -0.55 8.46 8.74 1rmlA8 SER 153 HA 0.00 0.19 0.97 -0.75 4.49 4.90 1rmlA8 SER 153 HB2 0.00 -0.02 -0.09 -0.04 3.95 3.80 1rmlA8 SER 153 HB3 0.00 0.05 0.21 -0.04 3.93 4.16 1rmlA8 ASP 154 H 0.00 0.39 -0.21 -0.55 8.40 8.03 1rmlA8 ASP 154 HA -0.00 0.15 0.31 -0.75 4.63 4.33 1rmlA8 ASP 154 HB2 -0.00 0.12 -0.31 -0.04 2.71 2.48 1rmlA8 ASP 154 HB3 -0.00 -0.02 -0.03 -0.04 2.70 2.61