============================================================================= 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 5.352 -9.163 6.330 -99.200 -91.000 HIS 12 0.900 10.441 -2.088 6.668 -99.200 -91.000 PHE 13 1.000 4.445 -6.805 9.198 -99.200 -91.000 HIS 32 0.900 -6.467 0.494 14.915 -99.200 -91.000 TYR 46 0.840 -10.777 2.568 -6.495 -99.200 -91.000 TYR 55 0.840 -11.426 5.318 -0.226 -99.200 -91.000 TYR 65 0.840 -2.524 11.194 -2.317 -99.200 -91.000 PHE 76 1.000 -0.888 2.124 -4.643 -99.200 -91.000 HIS 84 0.900 -0.161 -17.100 -0.579 -99.200 -91.000 TYR 85 0.840 4.215 -12.350 -1.481 -99.200 -91.000 TYR 88 0.840 -1.250 -3.667 -4.284 -99.200 -91.000 HIS 93 0.900 2.070 9.434 -9.840 -99.200 -91.000 TRP 98 1.040 7.572 6.931 -9.079 -99.200 -91.000 TRP6 98 1.020 6.590 9.037 -9.419 -99.200 -91.000 PHE 99 1.000 6.401 -2.402 -8.527 -99.200 -91.000 HIS 115 0.900 11.678 2.934 -8.712 -99.200 -91.000 TYR 116 0.840 9.300 -6.489 -9.637 -99.200 -91.000 PHE 123 1.000 2.365 -3.479 0.602 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1rmlA7 LYS 24 H -0.01 0.06 0.06 -0.55 8.42 7.97 1rmlA7 LYS 24 HA -0.00 -0.11 0.21 -0.75 4.32 3.66 1rmlA7 LYS 24 HB2 -0.02 -0.01 0.13 -0.04 1.87 1.93 1rmlA7 LYS 24 HB3 -0.01 -0.01 0.08 -0.04 1.79 1.82 1rmlA7 LYS 24 HG2 -0.00 -0.05 0.05 -0.04 1.46 1.41 1rmlA7 LYS 24 HG3 -0.01 0.00 0.03 -0.04 1.46 1.45 1rmlA7 LYS 24 HD2 -0.00 0.01 0.03 -0.04 1.69 1.68 1rmlA7 LYS 24 HD3 -0.00 0.00 0.02 -0.04 1.68 1.66 1rmlA7 LYS 24 HE2 -0.00 -0.00 0.01 -0.04 2.99 2.95 1rmlA7 LYS 24 HE3 -0.01 -0.00 0.01 -0.04 2.99 2.95 1rmlA7 PRO 25 HA -0.01 0.15 0.60 -0.51 4.44 4.67 1rmlA7 PRO 25 HB2 0.02 0.02 -0.03 -0.04 2.28 2.25 1rmlA7 PRO 25 HB3 0.02 0.07 0.09 -0.04 2.02 2.15 1rmlA7 PRO 25 HG2 0.01 0.03 0.02 -0.04 2.03 2.05 1rmlA7 PRO 25 HG3 0.01 0.06 0.05 -0.04 2.03 2.12 1rmlA7 PRO 25 HD2 0.00 -0.06 0.17 -0.04 3.68 3.75 1rmlA7 PRO 25 HD3 -0.00 0.19 0.16 -0.04 3.65 3.95 1rmlA7 LYS 26 H 0.01 0.28 0.28 -0.55 8.42 8.43 1rmlA7 LYS 26 HA 0.02 0.08 0.69 -0.75 4.32 4.35 1rmlA7 LYS 26 HB2 0.01 0.02 -0.10 -0.04 1.87 1.76 1rmlA7 LYS 26 HB3 -0.00 0.32 0.18 -0.04 1.79 2.25 1rmlA7 LYS 26 HG2 0.02 -0.06 -0.27 -0.04 1.46 1.12 1rmlA7 LYS 26 HG3 0.02 -0.01 -0.06 -0.04 1.46 1.38 1rmlA7 LYS 26 HD2 0.02 -0.04 -0.11 -0.04 1.69 1.51 1rmlA7 LYS 26 HD3 -0.00 0.14 -0.02 -0.04 1.68 1.76 1rmlA7 LYS 26 HE2 -0.02 -0.13 -0.37 -0.04 2.99 2.44 1rmlA7 LYS 26 HE3 0.00 -0.02 -0.35 -0.04 2.99 2.58 1rmlA7 LEU 27 H 0.04 0.30 -0.03 -0.55 8.37 8.14 1rmlA7 LEU 27 HA 0.06 0.06 1.02 -0.75 4.35 4.74 1rmlA7 LEU 27 HB2 0.07 -0.03 0.01 -0.04 1.64 1.66 1rmlA7 LEU 27 HB3 0.05 -0.04 -0.04 -0.04 1.64 1.58 1rmlA7 LEU 27 HG 0.10 0.01 0.16 -0.04 1.64 1.87 1rmlA7 LEU 27 HD13 0.29 -0.00 -0.21 -0.04 0.93 0.97 1rmlA7 LEU 27 HD23 0.01 -0.00 -0.01 -0.04 0.89 0.84 1rmlA7 LEU 28 H 0.03 0.11 0.02 -0.55 8.37 7.98 1rmlA7 LEU 28 HA 0.08 0.08 0.43 -0.75 4.35 4.19 1rmlA7 LEU 28 HB2 -0.12 -0.04 -0.01 -0.04 1.64 1.43 1rmlA7 LEU 28 HB3 -0.25 0.02 -0.06 -0.04 1.64 1.31 1rmlA7 LEU 28 HG -0.02 -0.04 -0.14 -0.04 1.64 1.40 1rmlA7 LEU 28 HD13 -0.27 -0.00 -0.12 -0.04 0.93 0.50 1rmlA7 LEU 28 HD23 0.12 0.08 -0.45 -0.04 0.89 0.60 1rmlA7 TYR 29 H 0.11 0.14 0.08 -0.55 8.29 8.07 1rmlA7 TYR 29 HA -0.34 0.01 0.58 -0.75 4.56 4.05 1rmlA7 TYR 29 HB2 -0.36 0.12 -0.04 -0.04 3.06 2.73 1rmlA7 TYR 29 HB3 -0.09 0.10 -0.16 -0.04 2.98 2.79 1rmlA7 TYR 29 HD2 -1.63 -0.11 -0.16 -0.04 7.15 5.21 1rmlA7 TYR 29 HE2 -0.11 -0.03 -0.07 -0.04 6.85 6.60 1rmlA7 CYS 30 H -0.85 0.63 0.27 -0.55 8.50 8.01 1rmlA7 CYS 30 HA -0.34 0.23 0.74 -0.75 4.58 4.46 1rmlA7 CYS 30 HB2 -0.40 -0.07 0.19 -0.04 2.97 2.66 1rmlA7 CYS 30 HB3 -0.37 -0.11 -0.17 -0.04 2.97 2.28 1rmlA7 SER 31 H -0.50 1.10 0.35 -0.55 8.46 8.87 1rmlA7 SER 31 HA -0.11 -0.01 0.24 -0.75 4.49 3.86 1rmlA7 SER 31 HB2 -2.05 -0.11 0.06 -0.04 3.95 1.81 1rmlA7 SER 31 HB3 -0.74 -0.05 0.25 -0.04 3.93 3.35 1rmlA7 ASN 32 H -0.33 -0.09 0.03 -0.55 8.53 7.59 1rmlA7 ASN 32 HA -0.02 0.08 0.31 -0.75 4.76 4.38 1rmlA7 ASN 32 HB2 -0.15 -0.07 0.12 -0.04 2.88 2.73 1rmlA7 ASN 32 HB3 -0.12 -0.01 -0.10 -0.04 2.79 2.52 1rmlA7 ASN 32 HD21 -0.04 -0.03 0.05 -0.04 7.03 6.97 1rmlA7 ASN 32 HD22 -0.01 0.05 0.04 -0.04 7.74 7.78 1rmlA7 GLY 33 H 0.02 0.06 0.09 -0.55 8.43 8.06 1rmlA7 GLY 33 HA2 0.22 0.16 0.38 -0.51 4.01 4.26 1rmlA7 GLY 33 HA3 0.07 -0.03 0.42 -0.51 4.01 3.96 1rmlA7 GLY 34 H -0.12 1.40 -0.06 -0.55 8.43 9.10 1rmlA7 GLY 34 HA2 0.12 0.01 0.39 -0.51 4.01 4.02 1rmlA7 GLY 34 HA3 -0.08 -0.15 0.20 -0.51 4.01 3.47 1rmlA7 HIS 35 H 0.16 0.01 0.07 -0.55 8.41 8.10 1rmlA7 HIS 35 HA 0.33 0.61 0.84 -0.75 4.63 5.66 1rmlA7 HIS 35 HB2 0.10 -0.06 -0.28 -0.04 3.26 2.98 1rmlA7 HIS 35 HB3 0.18 -0.22 -0.77 -0.04 3.20 2.35 1rmlA7 HIS 35 HD2 0.08 -0.05 -0.26 -0.04 6.97 6.70 1rmlA7 HIS 35 HE1 0.03 0.08 -0.55 -0.04 7.75 7.26 1rmlA7 PHE 36 H 0.54 0.48 0.09 -0.55 8.34 8.90 1rmlA7 PHE 36 HA 0.24 0.07 0.98 -0.75 4.62 5.16 1rmlA7 PHE 36 HB2 0.11 -0.13 0.20 -0.04 3.15 3.29 1rmlA7 PHE 36 HB3 0.11 0.18 0.08 -0.04 3.06 3.39 1rmlA7 PHE 36 HD2 0.15 0.29 -0.08 -0.04 7.28 7.60 1rmlA7 PHE 36 HE2 -0.14 0.16 0.04 -0.04 7.38 7.40 1rmlA7 PHE 36 HZ -0.92 0.02 -0.01 -0.04 7.32 6.37 1rmlA7 LEU 37 H 0.10 0.10 -0.04 -0.55 8.37 7.98 1rmlA7 LEU 37 HA 0.09 0.12 0.48 -0.75 4.35 4.28 1rmlA7 LEU 37 HB2 -0.33 -0.06 0.05 -0.04 1.64 1.27 1rmlA7 LEU 37 HB3 -0.15 0.04 -0.09 -0.04 1.64 1.40 1rmlA7 LEU 37 HG 0.09 -0.05 0.02 -0.04 1.64 1.66 1rmlA7 LEU 37 HD13 -0.43 0.01 -0.02 -0.04 0.93 0.45 1rmlA7 LEU 37 HD23 0.01 0.06 0.05 -0.04 0.89 0.97 1rmlA7 ARG 38 H 0.05 0.38 0.31 -0.55 8.46 8.65 1rmlA7 ARG 38 HA 0.04 0.22 0.95 -0.75 4.34 4.80 1rmlA7 ARG 38 HB2 0.05 0.01 -0.09 -0.04 1.90 1.84 1rmlA7 ARG 38 HB3 0.07 0.06 -0.07 -0.04 1.80 1.81 1rmlA7 ARG 38 HG2 0.09 -0.06 -0.35 -0.04 1.67 1.30 1rmlA7 ARG 38 HG3 0.05 -0.04 0.01 -0.04 1.67 1.65 1rmlA7 ARG 38 HD2 0.05 -0.03 -0.27 -0.04 3.22 2.93 1rmlA7 ARG 38 HD3 0.04 0.02 -0.21 -0.04 3.22 3.04 1rmlA7 ILE 39 H 0.02 0.31 0.13 -0.55 8.25 8.16 1rmlA7 ILE 39 HA 0.01 0.13 0.97 -0.75 4.18 4.54 1rmlA7 ILE 39 HB -0.02 0.07 0.02 -0.04 1.89 1.92 1rmlA7 ILE 39 HG12 -0.04 -0.06 -0.13 -0.04 1.49 1.22 1rmlA7 ILE 39 HG13 -0.01 0.04 -0.12 -0.04 1.21 1.07 1rmlA7 ILE 39 HG23 -0.02 0.01 -0.18 -0.04 0.93 0.70 1rmlA7 ILE 39 HD13 -0.01 -0.01 -0.24 -0.04 0.88 0.59 1rmlA7 LEU 40 H 0.02 0.46 0.24 -0.55 8.37 8.55 1rmlA7 LEU 40 HA 0.03 0.23 0.73 -0.75 4.35 4.59 1rmlA7 LEU 40 HB2 0.03 -0.28 0.19 -0.04 1.64 1.53 1rmlA7 LEU 40 HB3 0.03 0.02 0.12 -0.04 1.64 1.77 1rmlA7 LEU 40 HG 0.03 0.16 0.05 -0.04 1.64 1.84 1rmlA7 LEU 40 HD13 0.03 -0.05 -0.09 -0.04 0.93 0.78 1rmlA7 LEU 40 HD23 0.03 -0.01 -0.15 -0.04 0.89 0.73 1rmlA7 PRO 41 HA 0.01 0.16 0.42 -0.51 4.44 4.52 1rmlA7 PRO 41 HB2 0.01 0.04 0.10 -0.04 2.28 2.39 1rmlA7 PRO 41 HB3 0.00 0.07 0.08 -0.04 2.02 2.13 1rmlA7 PRO 41 HG2 0.02 0.02 0.02 -0.04 2.03 2.06 1rmlA7 PRO 41 HG3 0.03 0.08 0.05 -0.04 2.03 2.15 1rmlA7 PRO 41 HD2 0.03 0.04 0.19 -0.04 3.68 3.89 1rmlA7 PRO 41 HD3 0.04 0.25 0.27 -0.04 3.65 4.16 1rmlA7 ASP 42 H 0.02 -0.10 -0.75 -0.55 8.40 7.03 1rmlA7 ASP 42 HA 0.02 0.21 0.68 -0.75 4.63 4.79 1rmlA7 ASP 42 HB2 0.02 -0.08 0.03 -0.04 2.71 2.63 1rmlA7 ASP 42 HB3 0.02 0.04 -0.13 -0.04 2.70 2.59 1rmlA7 GLY 43 H 0.02 0.09 -0.04 -0.55 8.43 7.96 1rmlA7 GLY 43 HA2 0.03 0.03 0.22 -0.51 4.01 3.79 1rmlA7 GLY 43 HA3 0.04 0.21 0.85 -0.51 4.01 4.60 1rmlA7 THR 44 H 0.03 -0.04 0.16 -0.55 8.28 7.87 1rmlA7 THR 44 HA 0.04 0.23 0.99 -0.75 4.39 4.90 1rmlA7 THR 44 HB 0.03 -0.11 0.02 -0.04 4.32 4.21 1rmlA7 THR 44 HG23 0.03 0.01 -0.14 -0.04 1.22 1.08 1rmlA7 VAL 45 H 0.04 0.25 0.21 -0.55 8.24 8.20 1rmlA7 VAL 45 HA 0.04 0.30 1.06 -0.75 4.13 4.78 1rmlA7 VAL 45 HB 0.06 0.09 -0.01 -0.04 2.12 2.21 1rmlA7 VAL 45 HG13 0.04 0.03 0.05 -0.04 0.97 1.05 1rmlA7 VAL 45 HG23 0.04 -0.01 -0.33 -0.04 0.95 0.62 1rmlA7 ASP 46 H 0.05 0.37 0.33 -0.55 8.40 8.60 1rmlA7 ASP 46 HA 0.04 0.01 0.37 -0.75 4.63 4.29 1rmlA7 ASP 46 HB2 0.05 -0.03 0.03 -0.04 2.71 2.72 1rmlA7 ASP 46 HB3 0.03 -0.01 0.30 -0.04 2.70 2.98 1rmlA7 GLY 47 H 0.05 0.21 0.09 -0.55 8.43 8.23 1rmlA7 GLY 47 HA2 0.15 0.21 0.55 -0.51 4.01 4.41 1rmlA7 GLY 47 HA3 0.11 0.01 0.07 -0.51 4.01 3.69 1rmlA7 THR 48 H 0.26 0.39 -0.08 -0.55 8.28 8.30 1rmlA7 THR 48 HA 0.23 0.20 0.86 -0.75 4.39 4.92 1rmlA7 THR 48 HB 0.12 -0.01 -0.12 -0.04 4.32 4.27 1rmlA7 THR 48 HG23 0.05 0.02 -0.17 -0.04 1.22 1.08 1rmlA7 ARG 49 H 0.15 0.20 0.04 -0.55 8.46 8.30 1rmlA7 ARG 49 HA -1.11 0.08 0.21 -0.75 4.34 2.77 1rmlA7 ARG 49 HB2 -0.15 -0.00 0.10 -0.04 1.90 1.80 1rmlA7 ARG 49 HB3 -0.08 -0.04 0.04 -0.04 1.80 1.68 1rmlA7 ARG 49 HG2 -0.12 0.05 -0.11 -0.04 1.67 1.45 1rmlA7 ARG 49 HG3 -0.49 0.05 -0.04 -0.04 1.67 1.14 1rmlA7 ARG 49 HD2 -0.05 0.05 -0.02 -0.04 3.22 3.16 1rmlA7 ARG 49 HD3 -0.04 -0.04 0.00 -0.04 3.22 3.09 1rmlA7 ASP 50 H -0.01 0.07 -0.35 -0.55 8.40 7.57 1rmlA7 ASP 50 HA -0.10 0.22 0.93 -0.75 4.63 4.93 1rmlA7 ASP 50 HB2 -0.08 -0.06 0.07 -0.04 2.71 2.59 1rmlA7 ASP 50 HB3 -0.19 0.07 -0.01 -0.04 2.70 2.53 1rmlA7 ARG 51 H -1.48 0.18 0.02 -0.55 8.46 6.62 1rmlA7 ARG 51 HA -0.14 -0.06 0.31 -0.75 4.34 3.69 1rmlA7 ARG 51 HB2 -0.27 -0.01 -0.07 -0.04 1.90 1.51 1rmlA7 ARG 51 HB3 -0.25 0.05 0.09 -0.04 1.80 1.65 1rmlA7 ARG 51 HG2 -0.65 0.05 0.00 -0.04 1.67 1.03 1rmlA7 ARG 51 HG3 -3.07 0.04 0.09 -0.04 1.67 -1.32 1rmlA7 ARG 51 HD2 -0.61 0.05 -0.04 -0.04 3.22 2.58 1rmlA7 ARG 51 HD3 -0.63 -0.18 -0.33 -0.04 3.22 2.04 1rmlA7 SER 52 H -0.07 -0.05 0.08 -0.55 8.46 7.88 1rmlA7 SER 52 HA -0.09 0.08 0.36 -0.75 4.49 4.08 1rmlA7 SER 52 HB2 -0.07 -0.04 0.21 -0.04 3.95 4.01 1rmlA7 SER 52 HB3 -0.10 0.44 -0.16 -0.04 3.93 4.07 1rmlA7 ASP 53 H -0.05 0.08 0.10 -0.55 8.40 7.98 1rmlA7 ASP 53 HA -0.02 0.32 0.95 -0.75 4.63 5.12 1rmlA7 ASP 53 HB2 0.01 -0.02 -0.09 -0.04 2.71 2.57 1rmlA7 ASP 53 HB3 0.01 -0.11 -0.14 -0.04 2.70 2.41 1rmlA7 GLN 54 H -0.02 0.14 0.11 -0.55 8.47 8.16 1rmlA7 GLN 54 HA -0.12 0.17 0.55 -0.75 4.36 4.20 1rmlA7 GLN 54 HB2 -0.04 0.04 0.10 -0.04 2.15 2.21 1rmlA7 GLN 54 HB3 -0.02 -0.02 0.12 -0.04 2.02 2.06 1rmlA7 GLN 54 HG2 0.09 0.05 -0.38 -0.04 2.40 2.12 1rmlA7 GLN 54 HG3 0.05 0.01 -0.01 -0.04 2.39 2.39 1rmlA7 GLN 54 HE21 0.12 0.02 0.01 -0.04 6.97 7.07 1rmlA7 GLN 54 HE22 0.07 0.13 0.05 -0.04 7.69 7.89 1rmlA7 HIS 55 H 0.03 0.02 -0.20 -0.55 8.41 7.72 1rmlA7 HIS 55 HA -0.01 0.04 0.46 -0.75 4.63 4.36 1rmlA7 HIS 55 HB2 -0.01 -0.06 -0.15 -0.04 3.26 3.01 1rmlA7 HIS 55 HB3 -0.01 0.05 0.04 -0.04 3.20 3.24 1rmlA7 HIS 55 HD2 -0.01 -0.08 -0.04 -0.04 6.97 6.80 1rmlA7 HIS 55 HE1 -0.01 -0.04 0.06 -0.04 7.75 7.71 1rmlA7 ILE 56 H 0.07 0.16 0.10 -0.55 8.25 8.04 1rmlA7 ILE 56 HA 0.06 0.01 1.06 -0.75 4.18 4.55 1rmlA7 ILE 56 HB 0.08 0.43 0.27 -0.04 1.89 2.63 1rmlA7 ILE 56 HG12 0.04 -0.12 0.02 -0.04 1.49 1.38 1rmlA7 ILE 56 HG13 0.04 -0.07 -0.00 -0.04 1.21 1.13 1rmlA7 ILE 56 HG23 0.04 -0.02 -0.17 -0.04 0.93 0.73 1rmlA7 ILE 56 HD13 0.13 0.11 -0.24 -0.04 0.88 0.84 1rmlA7 GLN 57 H 0.11 -0.08 0.05 -0.55 8.47 8.00 1rmlA7 GLN 57 HA 0.04 -0.02 0.63 -0.75 4.36 4.26 1rmlA7 GLN 57 HB2 0.06 -0.04 0.10 -0.04 2.15 2.23 1rmlA7 GLN 57 HB3 0.01 0.05 0.19 -0.04 2.02 2.23 1rmlA7 GLN 57 HG2 0.04 -0.17 -0.15 -0.04 2.40 2.07 1rmlA7 GLN 57 HG3 0.06 -0.09 -0.05 -0.04 2.39 2.28 1rmlA7 GLN 57 HE21 0.10 -0.13 0.03 -0.04 6.97 6.93 1rmlA7 GLN 57 HE22 0.17 0.09 0.03 -0.04 7.69 7.94 1rmlA7 LEU 58 H -0.01 0.47 0.28 -0.55 8.37 8.56 1rmlA7 LEU 58 HA -0.06 0.08 0.67 -0.75 4.35 4.28 1rmlA7 LEU 58 HB2 -0.10 -0.12 -0.06 -0.04 1.64 1.32 1rmlA7 LEU 58 HB3 -0.13 -0.10 0.05 -0.04 1.64 1.42 1rmlA7 LEU 58 HG -0.06 0.32 -0.23 -0.04 1.64 1.64 1rmlA7 LEU 58 HD13 -0.08 -0.05 -0.27 -0.04 0.93 0.49 1rmlA7 LEU 58 HD23 -0.15 -0.04 -0.11 -0.04 0.89 0.56 1rmlA7 GLN 59 H -0.07 0.21 0.02 -0.55 8.47 8.08 1rmlA7 GLN 59 HA -0.02 0.07 0.49 -0.75 4.36 4.14 1rmlA7 GLN 59 HB2 -0.04 0.13 -0.16 -0.04 2.15 2.04 1rmlA7 GLN 59 HB3 -0.07 0.17 -0.01 -0.04 2.02 2.08 1rmlA7 GLN 59 HG2 -0.02 0.03 -0.02 -0.04 2.40 2.35 1rmlA7 GLN 59 HG3 -0.00 -0.11 0.19 -0.04 2.39 2.43 1rmlA7 GLN 59 HE21 -0.01 0.03 0.07 -0.04 6.97 7.01 1rmlA7 GLN 59 HE22 -0.02 -0.03 0.04 -0.04 7.69 7.63 1rmlA7 LEU 60 H 0.03 0.20 0.18 -0.55 8.37 8.23 1rmlA7 LEU 60 HA 0.07 0.27 1.14 -0.75 4.35 5.08 1rmlA7 LEU 60 HB2 0.12 -0.02 0.06 -0.04 1.64 1.76 1rmlA7 LEU 60 HB3 0.17 0.07 0.17 -0.04 1.64 2.01 1rmlA7 LEU 60 HG 0.04 -0.15 -0.10 -0.04 1.64 1.39 1rmlA7 LEU 60 HD13 0.19 0.02 -0.00 -0.04 0.93 1.09 1rmlA7 LEU 60 HD23 -0.05 0.02 -0.14 -0.04 0.89 0.68 1rmlA7 SER 61 H 0.18 0.75 0.13 -0.55 8.46 8.97 1rmlA7 SER 61 HA 0.11 0.24 0.74 -0.75 4.49 4.82 1rmlA7 SER 61 HB2 0.09 0.09 -0.17 -0.04 3.95 3.91 1rmlA7 SER 61 HB3 0.23 -0.13 -0.21 -0.04 3.93 3.77 1rmlA7 ALA 62 H 0.13 0.15 0.01 -0.55 8.40 8.13 1rmlA7 ALA 62 HA 0.10 -0.14 0.55 -0.75 4.34 4.09 1rmlA7 ALA 62 HB3 0.08 0.03 0.07 -0.04 1.41 1.55 1rmlA7 GLU 63 H 0.04 0.25 0.43 -0.55 8.60 8.78 1rmlA7 GLU 63 HA 0.10 0.22 0.99 -0.75 4.29 4.84 1rmlA7 GLU 63 HB2 0.14 -0.02 0.15 -0.04 2.09 2.31 1rmlA7 GLU 63 HB3 0.30 0.07 0.01 -0.04 1.99 2.32 1rmlA7 GLU 63 HG2 -0.30 -0.12 -0.15 -0.04 2.34 1.73 1rmlA7 GLU 63 HG3 -0.06 0.32 -0.08 -0.04 2.34 2.48 1rmlA7 SER 64 H 0.03 -0.03 0.07 -0.55 8.46 7.98 1rmlA7 SER 64 HA 0.02 -0.06 0.35 -0.75 4.49 4.05 1rmlA7 SER 64 HB2 0.00 -0.04 -0.32 -0.04 3.95 3.55 1rmlA7 SER 64 HB3 -0.00 0.07 0.00 -0.04 3.93 3.96 1rmlA7 VAL 65 H 0.01 0.10 0.13 -0.55 8.24 7.92 1rmlA7 VAL 65 HA 0.00 -0.00 0.39 -0.75 4.13 3.77 1rmlA7 VAL 65 HB -0.00 0.05 0.14 -0.04 2.12 2.26 1rmlA7 VAL 65 HG13 0.01 0.00 0.09 -0.04 0.97 1.03 1rmlA7 VAL 65 HG23 -0.00 0.01 -0.06 -0.04 0.95 0.86 1rmlA7 GLY 66 H -0.01 0.57 0.42 -0.55 8.43 8.87 1rmlA7 GLY 66 HA2 -0.01 0.05 0.37 -0.51 4.01 3.91 1rmlA7 GLY 66 HA3 -0.01 0.03 0.51 -0.51 4.01 4.03 1rmlA7 GLU 67 H 0.00 0.23 -0.28 -0.55 8.60 8.01 1rmlA7 GLU 67 HA -0.00 -0.09 0.33 -0.75 4.29 3.77 1rmlA7 GLU 67 HB2 -0.04 0.09 -0.41 -0.04 2.09 1.70 1rmlA7 GLU 67 HB3 -0.08 -0.04 0.00 -0.04 1.99 1.84 1rmlA7 GLU 67 HG2 -0.14 -0.10 -0.04 -0.04 2.34 2.02 1rmlA7 GLU 67 HG3 -0.05 0.06 0.14 -0.04 2.34 2.45 1rmlA7 VAL 68 H 0.07 0.32 0.13 -0.55 8.24 8.21 1rmlA7 VAL 68 HA -0.00 -0.05 0.98 -0.75 4.13 4.30 1rmlA7 VAL 68 HB 0.18 -0.06 0.11 -0.04 2.12 2.30 1rmlA7 VAL 68 HG13 0.07 -0.01 -0.09 -0.04 0.97 0.90 1rmlA7 VAL 68 HG23 0.34 0.09 0.01 -0.04 0.95 1.35 1rmlA7 TYR 69 H 0.21 0.07 -0.40 -0.55 8.29 7.62 1rmlA7 TYR 69 HA 0.13 0.30 0.78 -0.75 4.56 5.01 1rmlA7 TYR 69 HB2 0.10 0.25 0.00 -0.04 3.06 3.37 1rmlA7 TYR 69 HB3 0.15 0.02 -0.10 -0.04 2.98 3.00 1rmlA7 TYR 69 HD2 0.08 0.12 -0.12 -0.04 7.15 7.19 1rmlA7 TYR 69 HE2 -0.01 -0.04 -0.19 -0.04 6.85 6.57 1rmlA7 ILE 70 H 0.33 0.35 0.10 -0.55 8.25 8.48 1rmlA7 ILE 70 HA 0.06 0.19 0.94 -0.75 4.18 4.62 1rmlA7 ILE 70 HB 0.14 0.08 0.07 -0.04 1.89 2.14 1rmlA7 ILE 70 HG12 0.01 0.00 0.00 -0.04 1.49 1.46 1rmlA7 ILE 70 HG13 0.17 -0.08 -0.83 -0.04 1.21 0.42 1rmlA7 ILE 70 HG23 -0.05 -0.02 -0.06 -0.04 0.93 0.76 1rmlA7 ILE 70 HD13 -0.24 -0.01 -0.13 -0.04 0.88 0.46 1rmlA7 LYS 71 H -0.08 0.58 0.03 -0.55 8.42 8.40 1rmlA7 LYS 71 HA -0.38 0.30 0.86 -0.75 4.32 4.34 1rmlA7 LYS 71 HB2 -0.54 -0.02 -0.33 -0.04 1.87 0.94 1rmlA7 LYS 71 HB3 -0.31 -0.02 0.01 -0.04 1.79 1.44 1rmlA7 LYS 71 HG2 -0.79 0.10 -0.33 -0.04 1.46 0.40 1rmlA7 LYS 71 HG3 -2.38 0.03 -0.20 -0.04 1.46 -1.13 1rmlA7 LYS 71 HD2 -0.33 0.00 -0.16 -0.04 1.69 1.17 1rmlA7 LYS 71 HD3 -0.29 0.03 -0.12 -0.04 1.68 1.26 1rmlA7 LYS 71 HE2 -0.15 -0.02 -0.13 -0.04 2.99 2.65 1rmlA7 LYS 71 HE3 -0.20 -0.00 -0.28 -0.04 2.99 2.46 1rmlA7 SER 72 H -0.14 0.35 0.08 -0.55 8.46 8.21 1rmlA7 SER 72 HA -0.09 -0.09 0.31 -0.75 4.49 3.87 1rmlA7 SER 72 HB2 -0.07 -0.04 0.11 -0.04 3.95 3.91 1rmlA7 SER 72 HB3 -0.08 -0.03 0.11 -0.04 3.93 3.90 1rmlA7 THR 73 H -0.10 0.37 0.28 -0.55 8.28 8.28 1rmlA7 THR 73 HA -0.11 -0.15 0.30 -0.75 4.39 3.68 1rmlA7 THR 73 HB -0.08 0.01 0.09 -0.04 4.32 4.30 1rmlA7 THR 73 HG23 -0.05 0.08 0.10 -0.04 1.22 1.30 1rmlA7 GLU 74 H -0.10 -0.19 0.25 -0.55 8.60 8.00 1rmlA7 GLU 74 HA -0.18 0.03 0.34 -0.75 4.29 3.73 1rmlA7 GLU 74 HB2 -0.15 0.12 -0.63 -0.04 2.09 1.39 1rmlA7 GLU 74 HB3 -0.17 0.02 -0.14 -0.04 1.99 1.65 1rmlA7 GLU 74 HG2 -0.68 -0.09 0.04 -0.04 2.34 1.57 1rmlA7 GLU 74 HG3 -0.75 -0.04 0.10 -0.04 2.34 1.61 1rmlA7 THR 75 H -0.09 0.19 0.12 -0.55 8.28 7.96 1rmlA7 THR 75 HA -0.05 0.16 0.54 -0.75 4.39 4.29 1rmlA7 THR 75 HB -0.04 0.11 -0.15 -0.04 4.32 4.20 1rmlA7 THR 75 HG23 -0.03 0.02 -0.24 -0.04 1.22 0.92 1rmlA7 GLY 76 H -0.07 -0.01 0.01 -0.55 8.43 7.81 1rmlA7 GLY 76 HA2 -0.10 -0.00 0.21 -0.51 4.01 3.61 1rmlA7 GLY 76 HA3 -0.02 0.08 0.29 -0.51 4.01 3.85 1rmlA7 GLN 77 H -0.13 0.09 -0.28 -0.55 8.47 7.61 1rmlA7 GLN 77 HA 0.02 0.22 0.93 -0.75 4.36 4.78 1rmlA7 GLN 77 HB2 -0.04 -0.00 -0.23 -0.04 2.15 1.84 1rmlA7 GLN 77 HB3 -0.04 -0.07 -0.18 -0.04 2.02 1.69 1rmlA7 GLN 77 HG2 -0.00 -0.08 -0.13 -0.04 2.40 2.14 1rmlA7 GLN 77 HG3 0.01 0.09 -0.05 -0.04 2.39 2.40 1rmlA7 GLN 77 HE21 0.02 0.00 -0.12 -0.04 6.97 6.83 1rmlA7 GLN 77 HE22 0.01 -0.01 -0.16 -0.04 7.69 7.49 1rmlA7 TYR 78 H 0.16 0.19 0.10 -0.55 8.29 8.18 1rmlA7 TYR 78 HA -0.04 0.24 1.04 -0.75 4.56 5.04 1rmlA7 TYR 78 HB2 -0.08 0.20 0.24 -0.04 3.06 3.37 1rmlA7 TYR 78 HB3 -0.06 0.05 0.02 -0.04 2.98 2.94 1rmlA7 TYR 78 HD2 -0.05 0.03 -0.08 -0.04 7.15 7.02 1rmlA7 TYR 78 HE2 -0.14 -0.01 -0.12 -0.04 6.85 6.54 1rmlA7 LEU 79 H 0.01 0.21 0.09 -0.55 8.37 8.14 1rmlA7 LEU 79 HA -0.05 0.04 0.41 -0.75 4.35 4.00 1rmlA7 LEU 79 HB2 0.03 -0.12 0.06 -0.04 1.64 1.57 1rmlA7 LEU 79 HB3 0.20 0.05 0.00 -0.04 1.64 1.85 1rmlA7 LEU 79 HG 0.16 -0.02 -0.05 -0.04 1.64 1.69 1rmlA7 LEU 79 HD13 0.11 0.04 0.04 -0.04 0.93 1.08 1rmlA7 LEU 79 HD23 -0.02 -0.02 -0.09 -0.04 0.89 0.71 1rmlA7 ALA 80 H -0.20 0.32 0.41 -0.55 8.40 8.38 1rmlA7 ALA 80 HA -0.41 0.39 0.67 -0.75 4.34 4.23 1rmlA7 ALA 80 HB3 -0.84 -0.04 -0.24 -0.04 1.41 0.25 1rmlA7 MET 81 H 0.08 0.30 0.02 -0.55 8.47 8.32 1rmlA7 MET 81 HA 0.33 0.12 0.55 -0.75 4.52 4.76 1rmlA7 MET 81 HB2 -0.04 0.01 -0.13 -0.04 2.15 1.95 1rmlA7 MET 81 HB3 0.38 -0.01 -0.03 -0.04 2.03 2.33 1rmlA7 MET 81 HG2 0.15 -0.09 -0.31 -0.04 2.63 2.34 1rmlA7 MET 81 HG3 0.19 0.04 -0.23 -0.04 2.56 2.52 1rmlA7 MET 81 HE3 0.18 0.06 -0.07 -0.04 2.10 2.23 1rmlA7 ASP 82 H 0.20 0.29 -0.03 -0.55 8.40 8.31 1rmlA7 ASP 82 HA 0.02 0.16 0.42 -0.75 4.63 4.48 1rmlA7 ASP 82 HB2 -0.14 -0.08 0.05 -0.04 2.71 2.50 1rmlA7 ASP 82 HB3 -0.16 -0.06 0.17 -0.04 2.70 2.61 1rmlA7 THR 83 H 0.08 0.20 0.16 -0.55 8.28 8.18 1rmlA7 THR 83 HA -0.03 0.16 0.38 -0.75 4.39 4.15 1rmlA7 THR 83 HB 0.04 -0.01 0.11 -0.04 4.32 4.42 1rmlA7 THR 83 HG23 0.13 0.02 0.05 -0.04 1.22 1.37 1rmlA7 ASP 84 H -0.11 -0.02 -0.63 -0.55 8.40 7.09 1rmlA7 ASP 84 HA -0.29 0.23 0.62 -0.75 4.63 4.44 1rmlA7 ASP 84 HB2 -0.13 -0.04 0.03 -0.04 2.71 2.53 1rmlA7 ASP 84 HB3 -0.17 0.03 0.14 -0.04 2.70 2.65 1rmlA7 GLY 85 H -0.46 0.69 -0.51 -0.55 8.43 7.60 1rmlA7 GLY 85 HA2 -0.14 0.10 0.16 -0.51 4.01 3.62 1rmlA7 GLY 85 HA3 -1.03 -0.01 0.29 -0.51 4.01 2.75 1rmlA7 LEU 86 H -0.13 -0.13 -0.80 -0.55 8.37 6.76 1rmlA7 LEU 86 HA -0.06 0.36 0.82 -0.75 4.35 4.73 1rmlA7 LEU 86 HB2 -0.11 0.02 -0.05 -0.04 1.64 1.47 1rmlA7 LEU 86 HB3 -0.03 -0.10 0.02 -0.04 1.64 1.50 1rmlA7 LEU 86 HG -0.05 0.04 -0.17 -0.04 1.64 1.43 1rmlA7 LEU 86 HD13 -0.03 -0.02 -0.05 -0.04 0.93 0.79 1rmlA7 LEU 86 HD23 0.02 0.03 -0.15 -0.04 0.89 0.75 1rmlA7 LEU 87 H 0.06 0.27 0.13 -0.55 8.37 8.29 1rmlA7 LEU 87 HA 0.16 0.27 0.49 -0.75 4.35 4.52 1rmlA7 LEU 87 HB2 0.08 -0.08 0.12 -0.04 1.64 1.72 1rmlA7 LEU 87 HB3 0.10 -0.03 0.01 -0.04 1.64 1.68 1rmlA7 LEU 87 HG 0.27 0.08 0.02 -0.04 1.64 1.97 1rmlA7 LEU 87 HD13 0.12 0.01 0.01 -0.04 0.93 1.03 1rmlA7 LEU 87 HD23 0.14 -0.03 -0.04 -0.04 0.89 0.92 1rmlA7 TYR 88 H 0.11 0.54 0.25 -0.55 8.29 8.65 1rmlA7 TYR 88 HA 0.02 0.13 0.78 -0.75 4.56 4.74 1rmlA7 TYR 88 HB2 0.01 0.02 0.11 -0.04 3.06 3.17 1rmlA7 TYR 88 HB3 0.01 0.20 -0.12 -0.04 2.98 3.03 1rmlA7 TYR 88 HD2 0.02 0.10 -0.22 -0.04 7.15 7.01 1rmlA7 TYR 88 HE2 0.00 -0.03 -0.36 -0.04 6.85 6.42 1rmlA7 GLY 89 H 0.12 0.20 0.14 -0.55 8.43 8.34 1rmlA7 GLY 89 HA2 -0.23 0.53 0.90 -0.51 4.01 4.70 1rmlA7 GLY 89 HA3 -0.03 -0.03 0.22 -0.51 4.01 3.67 1rmlA7 SER 90 H -0.04 0.35 0.23 -0.55 8.46 8.45 1rmlA7 SER 90 HA 0.08 0.13 0.62 -0.75 4.49 4.57 1rmlA7 SER 90 HB2 0.02 0.03 -0.35 -0.04 3.95 3.61 1rmlA7 SER 90 HB3 0.03 -0.05 -0.08 -0.04 3.93 3.79 1rmlA7 GLN 91 H 0.03 0.20 0.13 -0.55 8.47 8.28 1rmlA7 GLN 91 HA 0.02 0.17 0.58 -0.75 4.36 4.37 1rmlA7 GLN 91 HB2 0.03 0.04 0.11 -0.04 2.15 2.29 1rmlA7 GLN 91 HB3 0.00 -0.01 0.08 -0.04 2.02 2.05 1rmlA7 GLN 91 HG2 -0.02 0.01 0.23 -0.04 2.40 2.58 1rmlA7 GLN 91 HG3 0.02 0.03 0.08 -0.04 2.39 2.48 1rmlA7 GLN 91 HE21 0.01 0.01 0.02 -0.04 6.97 6.97 1rmlA7 GLN 91 HE22 -0.00 -0.01 0.01 -0.04 7.69 7.65 1rmlA7 THR 92 H -0.04 -0.02 -0.64 -0.55 8.28 7.03 1rmlA7 THR 92 HA -0.12 0.29 0.89 -0.75 4.39 4.69 1rmlA7 THR 92 HB -0.03 0.04 -0.01 -0.04 4.32 4.28 1rmlA7 THR 92 HG23 -0.01 -0.00 -0.13 -0.04 1.22 1.04 1rmlA7 PRO 93 HA -0.16 0.03 0.56 -0.51 4.44 4.36 1rmlA7 PRO 93 HB2 -0.57 0.01 0.04 -0.04 2.28 1.72 1rmlA7 PRO 93 HB3 -0.98 0.04 0.02 -0.04 2.02 1.07 1rmlA7 PRO 93 HG2 -0.41 0.02 0.09 -0.04 2.03 1.69 1rmlA7 PRO 93 HG3 -0.98 0.05 0.00 -0.04 2.03 1.06 1rmlA7 PRO 93 HD2 -0.23 0.09 0.15 -0.04 3.68 3.65 1rmlA7 PRO 93 HD3 -0.40 0.34 -0.25 -0.04 3.65 3.30 1rmlA7 ASN 94 H 0.03 0.08 0.34 -0.55 8.53 8.43 1rmlA7 ASN 94 HA 0.09 0.30 0.78 -0.75 4.76 5.18 1rmlA7 ASN 94 HB2 0.01 -0.03 0.01 -0.04 2.88 2.83 1rmlA7 ASN 94 HB3 0.01 -0.10 0.17 -0.04 2.79 2.83 1rmlA7 ASN 94 HD21 -0.01 0.04 -0.08 -0.04 7.03 6.94 1rmlA7 ASN 94 HD22 0.00 -0.04 0.01 -0.04 7.74 7.67 1rmlA7 GLU 95 H 0.01 0.23 0.12 -0.55 8.60 8.41 1rmlA7 GLU 95 HA -0.06 0.08 0.27 -0.75 4.29 3.82 1rmlA7 GLU 95 HB2 -0.03 -0.03 0.09 -0.04 2.09 2.08 1rmlA7 GLU 95 HB3 -0.06 0.08 -0.10 -0.04 1.99 1.87 1rmlA7 GLU 95 HG2 -0.04 0.06 0.02 -0.04 2.34 2.34 1rmlA7 GLU 95 HG3 -0.04 0.01 0.05 -0.04 2.34 2.32 1rmlA7 GLU 96 H -0.01 -0.08 -0.71 -0.55 8.60 7.26 1rmlA7 GLU 96 HA -0.09 0.02 0.48 -0.75 4.29 3.95 1rmlA7 GLU 96 HB2 0.02 -0.02 0.04 -0.04 2.09 2.09 1rmlA7 GLU 96 HB3 0.06 -0.02 0.07 -0.04 1.99 2.06 1rmlA7 GLU 96 HG2 0.30 -0.02 -0.22 -0.04 2.34 2.36 1rmlA7 GLU 96 HG3 0.08 0.09 0.02 -0.04 2.34 2.49 1rmlA7 CYS 97 H 0.00 -0.13 0.14 -0.55 8.50 7.97 1rmlA7 CYS 97 HA -0.13 0.06 0.49 -0.75 4.58 4.25 1rmlA7 CYS 97 HB2 -0.03 0.02 0.11 -0.04 2.97 3.02 1rmlA7 CYS 97 HB3 0.13 -0.20 0.27 -0.04 2.97 3.13 1rmlA7 LEU 98 H -0.01 0.40 -0.24 -0.55 8.37 7.97 1rmlA7 LEU 98 HA -0.24 0.09 0.31 -0.75 4.35 3.76 1rmlA7 LEU 98 HB2 -0.17 -0.02 -0.11 -0.04 1.64 1.30 1rmlA7 LEU 98 HB3 -0.18 -0.08 -0.04 -0.04 1.64 1.30 1rmlA7 LEU 98 HG -1.61 -0.04 -0.24 -0.04 1.64 -0.29 1rmlA7 LEU 98 HD13 -0.23 -0.01 -0.18 -0.04 0.93 0.48 1rmlA7 LEU 98 HD23 -0.50 -0.05 -0.45 -0.04 0.89 -0.16 1rmlA7 PHE 99 H 0.05 0.23 0.20 -0.55 8.34 8.28 1rmlA7 PHE 99 HA 0.04 0.04 0.66 -0.75 4.62 4.61 1rmlA7 PHE 99 HB2 0.06 0.08 -0.19 -0.04 3.15 3.05 1rmlA7 PHE 99 HB3 0.30 -0.09 -0.05 -0.04 3.06 3.18 1rmlA7 PHE 99 HD2 0.02 -0.05 -0.31 -0.04 7.28 6.89 1rmlA7 PHE 99 HE2 0.05 -0.04 -0.23 -0.04 7.38 7.11 1rmlA7 PHE 99 HZ 0.08 0.02 -0.19 -0.04 7.32 7.19 1rmlA7 LEU 100 H 0.15 0.28 0.12 -0.55 8.37 8.38 1rmlA7 LEU 100 HA 0.04 0.25 0.11 -0.75 4.35 4.00 1rmlA7 LEU 100 HB2 0.04 0.22 0.19 -0.04 1.64 2.05 1rmlA7 LEU 100 HB3 -0.01 -0.09 0.10 -0.04 1.64 1.60 1rmlA7 LEU 100 HG -0.01 0.21 0.24 -0.04 1.64 2.03 1rmlA7 LEU 100 HD13 -0.04 -0.02 0.08 -0.04 0.93 0.91 1rmlA7 LEU 100 HD23 -0.03 -0.05 0.05 -0.04 0.89 0.83 1rmlA7 GLU 101 H 0.05 -0.02 0.11 -0.55 8.60 8.20 1rmlA7 GLU 101 HA -0.10 0.34 1.10 -0.75 4.29 4.87 1rmlA7 GLU 101 HB2 0.11 0.07 0.04 -0.04 2.09 2.27 1rmlA7 GLU 101 HB3 0.02 -0.19 0.08 -0.04 1.99 1.85 1rmlA7 GLU 101 HG2 -0.42 0.05 -0.03 -0.04 2.34 1.90 1rmlA7 GLU 101 HG3 -0.87 0.14 0.03 -0.04 2.34 1.60 1rmlA7 ARG 102 H -0.11 0.33 -0.01 -0.55 8.46 8.11 1rmlA7 ARG 102 HA -0.03 0.08 0.90 -0.75 4.34 4.54 1rmlA7 ARG 102 HB2 0.00 0.07 0.11 -0.04 1.90 2.05 1rmlA7 ARG 102 HB3 -0.01 0.05 0.01 -0.04 1.80 1.81 1rmlA7 ARG 102 HG2 -0.01 0.05 -0.03 -0.04 1.67 1.64 1rmlA7 ARG 102 HG3 0.02 0.05 -0.06 -0.04 1.67 1.64 1rmlA7 ARG 102 HD2 -0.03 0.03 -0.22 -0.04 3.22 2.96 1rmlA7 ARG 102 HD3 -0.03 -0.11 -0.74 -0.04 3.22 2.30 1rmlA7 LEU 103 H 0.01 0.20 0.03 -0.55 8.37 8.07 1rmlA7 LEU 103 HA -0.00 0.01 0.48 -0.75 4.35 4.08 1rmlA7 LEU 103 HB2 -0.00 0.04 -0.45 -0.04 1.64 1.19 1rmlA7 LEU 103 HB3 0.01 0.02 -0.03 -0.04 1.64 1.60 1rmlA7 LEU 103 HG -0.01 0.08 0.19 -0.04 1.64 1.86 1rmlA7 LEU 103 HD13 -0.01 -0.01 0.02 -0.04 0.93 0.90 1rmlA7 LEU 103 HD23 0.01 -0.00 0.12 -0.04 0.89 0.97 1rmlA7 GLU 104 H 0.07 0.09 0.12 -0.55 8.60 8.33 1rmlA7 GLU 104 HA 0.12 0.26 0.95 -0.75 4.29 4.87 1rmlA7 GLU 104 HB2 0.09 -0.06 0.01 -0.04 2.09 2.09 1rmlA7 GLU 104 HB3 0.08 -0.10 0.07 -0.04 1.99 2.00 1rmlA7 GLU 104 HG2 0.12 0.06 0.04 -0.04 2.34 2.52 1rmlA7 GLU 104 HG3 -0.20 -0.07 -0.03 -0.04 2.34 2.00 1rmlA7 GLU 105 H 0.13 -0.01 0.10 -0.55 8.60 8.27 1rmlA7 GLU 105 HA 0.06 0.33 0.90 -0.75 4.29 4.82 1rmlA7 GLU 105 HB2 0.32 -0.01 -0.06 -0.04 2.09 2.30 1rmlA7 GLU 105 HB3 0.14 -0.14 0.17 -0.04 1.99 2.12 1rmlA7 GLU 105 HG2 0.03 0.12 0.11 -0.04 2.34 2.56 1rmlA7 GLU 105 HG3 0.11 0.07 0.05 -0.04 2.34 2.52 1rmlA7 ASN 106 H -0.11 0.15 0.07 -0.55 8.53 8.09 1rmlA7 ASN 106 HA -0.11 0.29 0.99 -0.75 4.76 5.18 1rmlA7 ASN 106 HB2 -0.12 -0.02 0.02 -0.04 2.88 2.72 1rmlA7 ASN 106 HB3 -0.31 0.02 0.23 -0.04 2.79 2.68 1rmlA7 ASN 106 HD21 -0.07 -0.02 -0.02 -0.04 7.03 6.87 1rmlA7 ASN 106 HD22 -0.07 0.01 0.01 -0.04 7.74 7.65 1rmlA7 HIS 107 H -0.12 0.09 -0.21 -0.55 8.41 7.63 1rmlA7 HIS 107 HA -0.15 0.13 0.41 -0.75 4.63 4.26 1rmlA7 HIS 107 HB2 -0.69 -0.19 -0.27 -0.04 3.26 2.08 1rmlA7 HIS 107 HB3 -0.47 0.03 -0.03 -0.04 3.20 2.68 1rmlA7 HIS 107 HD2 -0.08 -0.07 0.12 -0.04 6.97 6.89 1rmlA7 HIS 107 HE1 -0.05 -0.04 0.03 -0.04 7.75 7.66 1rmlA7 TYR 108 H -0.53 -0.07 0.09 -0.55 8.29 7.23 1rmlA7 TYR 108 HA 0.08 0.59 0.61 -0.75 4.56 5.09 1rmlA7 TYR 108 HB2 -0.02 -0.18 0.06 -0.04 3.06 2.88 1rmlA7 TYR 108 HB3 -0.01 -0.12 0.11 -0.04 2.98 2.91 1rmlA7 TYR 108 HD2 -0.00 0.00 -0.27 -0.04 7.15 6.83 1rmlA7 TYR 108 HE2 0.00 0.10 -0.05 -0.04 6.85 6.86 1rmlA7 ASN 109 H 0.17 0.25 0.18 -0.55 8.53 8.59 1rmlA7 ASN 109 HA -0.08 0.13 0.89 -0.75 4.76 4.95 1rmlA7 ASN 109 HB2 -0.00 0.01 0.15 -0.04 2.88 3.00 1rmlA7 ASN 109 HB3 -0.30 -0.00 0.14 -0.04 2.79 2.59 1rmlA7 ASN 109 HD21 -0.05 0.01 0.00 -0.04 7.03 6.95 1rmlA7 ASN 109 HD22 0.01 0.02 -0.02 -0.04 7.74 7.70 1rmlA7 THR 110 H -0.03 -0.08 -0.09 -0.55 8.28 7.54 1rmlA7 THR 110 HA 0.08 0.31 0.38 -0.75 4.39 4.40 1rmlA7 THR 110 HB 0.42 0.10 -0.04 -0.04 4.32 4.77 1rmlA7 THR 110 HG23 -0.05 -0.02 -0.31 -0.04 1.22 0.79 1rmlA7 TYR 111 H 0.40 0.07 0.22 -0.55 8.29 8.43 1rmlA7 TYR 111 HA -0.00 0.39 0.83 -0.75 4.56 5.02 1rmlA7 TYR 111 HB2 -0.62 -0.08 -0.14 -0.04 3.06 2.18 1rmlA7 TYR 111 HB3 -0.11 -0.02 -0.25 -0.04 2.98 2.57 1rmlA7 TYR 111 HD2 0.03 -0.04 -0.04 -0.04 7.15 7.06 1rmlA7 TYR 111 HE2 0.21 -0.14 -0.09 -0.04 6.85 6.79 1rmlA7 ILE 112 H 0.26 0.22 -0.13 -0.55 8.25 8.05 1rmlA7 ILE 112 HA 0.05 0.20 0.58 -0.75 4.18 4.27 1rmlA7 ILE 112 HB -0.31 0.01 -0.27 -0.04 1.89 1.28 1rmlA7 ILE 112 HG12 -0.44 0.00 -1.10 -0.04 1.49 -0.09 1rmlA7 ILE 112 HG13 -1.64 0.14 -0.04 -0.04 1.21 -0.37 1rmlA7 ILE 112 HG23 -0.09 0.01 -0.22 -0.04 0.93 0.59 1rmlA7 ILE 112 HD13 -0.95 -0.03 -0.07 -0.04 0.88 -0.21 1rmlA7 SER 113 H 0.40 0.79 0.13 -0.55 8.46 9.24 1rmlA7 SER 113 HA 0.05 0.08 0.35 -0.75 4.49 4.21 1rmlA7 SER 113 HB2 0.46 0.10 0.07 -0.04 3.95 4.54 1rmlA7 SER 113 HB3 0.60 0.02 0.04 -0.04 3.93 4.56 1rmlA7 LYS 114 H -0.06 0.31 0.25 -0.55 8.42 8.36 1rmlA7 LYS 114 HA -0.03 0.07 0.56 -0.75 4.32 4.17 1rmlA7 LYS 114 HB2 -0.03 -0.19 0.07 -0.04 1.87 1.68 1rmlA7 LYS 114 HB3 -0.09 0.37 0.06 -0.04 1.79 2.09 1rmlA7 LYS 114 HG2 -0.04 -0.03 0.20 -0.04 1.46 1.55 1rmlA7 LYS 114 HG3 -0.03 0.05 0.14 -0.04 1.46 1.58 1rmlA7 LYS 114 HD2 -0.07 -0.02 0.03 -0.04 1.69 1.59 1rmlA7 LYS 114 HD3 -0.06 -0.04 0.01 -0.04 1.68 1.55 1rmlA7 LYS 114 HE2 -0.04 0.13 0.07 -0.04 2.99 3.10 1rmlA7 LYS 114 HE3 -0.05 -0.04 0.02 -0.04 2.99 2.88 1rmlA7 LYS 115 H -0.23 0.16 -0.18 -0.55 8.42 7.63 1rmlA7 LYS 115 HA -0.22 0.05 0.34 -0.75 4.32 3.74 1rmlA7 LYS 115 HB2 -0.28 0.08 0.15 -0.04 1.87 1.77 1rmlA7 LYS 115 HB3 -1.09 0.08 -0.04 -0.04 1.79 0.70 1rmlA7 LYS 115 HG2 -0.14 0.01 0.06 -0.04 1.46 1.35 1rmlA7 LYS 115 HG3 -0.09 -0.13 -0.02 -0.04 1.46 1.18 1rmlA7 LYS 115 HD2 0.01 -0.05 0.02 -0.04 1.69 1.63 1rmlA7 LYS 115 HD3 0.02 0.08 0.01 -0.04 1.68 1.74 1rmlA7 LYS 115 HE2 0.23 -0.07 0.02 -0.04 2.99 3.12 1rmlA7 LYS 115 HE3 -0.04 0.06 0.10 -0.04 2.99 3.08 1rmlA7 HIS 116 H -0.14 0.33 -0.97 -0.55 8.41 7.08 1rmlA7 HIS 116 HA -0.12 0.03 0.35 -0.75 4.63 4.14 1rmlA7 HIS 116 HB2 -0.52 -0.09 0.18 -0.04 3.26 2.79 1rmlA7 HIS 116 HB3 -0.12 0.09 0.24 -0.04 3.20 3.36 1rmlA7 HIS 116 HD2 0.14 0.02 -0.07 -0.04 6.97 7.02 1rmlA7 HIS 116 HE1 0.27 0.07 -0.31 -0.04 7.75 7.74 1rmlA7 ALA 117 H -0.06 0.25 0.09 -0.55 8.40 8.13 1rmlA7 ALA 117 HA -0.06 0.09 0.56 -0.75 4.34 4.18 1rmlA7 ALA 117 HB3 -0.06 0.05 0.02 -0.04 1.41 1.37 1rmlA7 GLU 118 H -0.18 0.07 -0.52 -0.55 8.60 7.43 1rmlA7 GLU 118 HA -0.12 0.15 0.45 -0.75 4.29 4.01 1rmlA7 GLU 118 HB2 -0.11 0.01 0.05 -0.04 2.09 2.00 1rmlA7 GLU 118 HB3 -0.20 0.01 -0.00 -0.04 1.99 1.76 1rmlA7 GLU 118 HG2 -0.14 0.01 -0.08 -0.04 2.34 2.09 1rmlA7 GLU 118 HG3 -0.10 0.02 0.14 -0.04 2.34 2.36 1rmlA7 LYS 119 H -0.48 0.18 -0.36 -0.55 8.42 7.21 1rmlA7 LYS 119 HA -0.22 0.23 0.81 -0.75 4.32 4.39 1rmlA7 LYS 119 HB2 -1.53 0.00 0.03 -0.04 1.87 0.32 1rmlA7 LYS 119 HB3 -1.87 0.02 0.00 -0.04 1.79 -0.10 1rmlA7 LYS 119 HG2 0.04 0.01 0.04 -0.04 1.46 1.51 1rmlA7 LYS 119 HG3 -0.23 0.04 -0.03 -0.04 1.46 1.20 1rmlA7 LYS 119 HD2 -0.84 0.00 -0.03 -0.04 1.69 0.78 1rmlA7 LYS 119 HD3 0.57 -0.02 -0.07 -0.04 1.68 2.12 1rmlA7 LYS 119 HE2 -0.00 0.02 -0.02 -0.04 2.99 2.94 1rmlA7 LYS 119 HE3 -0.06 -0.01 -0.03 -0.04 2.99 2.85 1rmlA7 ASN 120 H -0.19 0.17 -0.45 -0.55 8.53 7.52 1rmlA7 ASN 120 HA -0.14 0.09 0.25 -0.75 4.76 4.21 1rmlA7 ASN 120 HB2 0.15 0.13 -0.48 -0.04 2.88 2.64 1rmlA7 ASN 120 HB3 0.30 -0.09 0.29 -0.04 2.79 3.25 1rmlA7 ASN 120 HD21 0.04 -0.01 0.01 -0.04 7.03 7.03 1rmlA7 ASN 120 HD22 0.30 -0.11 0.07 -0.04 7.74 7.95 1rmlA7 TRP 121 H -0.08 -0.04 -0.30 -0.55 7.97 7.00 1rmlA7 TRP 121 HA -0.19 0.35 0.52 -0.75 4.62 4.54 1rmlA7 TRP 121 HB2 0.07 -0.02 0.20 -0.04 3.23 3.44 1rmlA7 TRP 121 HB3 0.05 0.04 0.11 -0.04 3.23 3.39 1rmlA7 TRP 121 HD1 -0.26 0.18 0.01 -0.04 7.22 7.11 1rmlA7 TRP 121 HE1 0.07 -0.01 -0.44 -0.04 10.20 9.78 1rmlA7 TRP 121 HE3 -0.15 -0.02 0.01 -0.04 7.59 7.39 1rmlA7 TRP 121 HZ2 -0.04 -0.00 -0.03 -0.04 7.44 7.32 1rmlA7 TRP 121 HZ3 -1.29 -0.07 0.04 -0.04 7.13 5.76 1rmlA7 TRP 121 HH2 -0.20 0.09 0.14 -0.04 7.19 7.18 1rmlA7 PHE 122 H 0.31 0.45 0.37 -0.55 8.34 8.91 1rmlA7 PHE 122 HA 0.15 0.23 0.67 -0.75 4.62 4.92 1rmlA7 PHE 122 HB2 0.05 0.05 -0.07 -0.04 3.15 3.13 1rmlA7 PHE 122 HB3 0.02 -0.27 0.07 -0.04 3.06 2.83 1rmlA7 PHE 122 HD2 0.08 0.04 0.19 -0.04 7.28 7.55 1rmlA7 PHE 122 HE2 0.08 -0.08 -0.02 -0.04 7.38 7.31 1rmlA7 PHE 122 HZ -0.04 -0.02 -0.04 -0.04 7.32 7.18 1rmlA7 VAL 123 H 0.24 0.20 0.04 -0.55 8.24 8.16 1rmlA7 VAL 123 HA 0.16 0.26 0.70 -0.75 4.13 4.49 1rmlA7 VAL 123 HB -0.93 0.01 -0.16 -0.04 2.12 0.99 1rmlA7 VAL 123 HG13 -0.16 0.00 -0.04 -0.04 0.97 0.72 1rmlA7 VAL 123 HG23 -0.06 -0.00 0.02 -0.04 0.95 0.86 1rmlA7 GLY 124 H 0.09 0.12 -0.52 -0.55 8.43 7.57 1rmlA7 GLY 124 HA2 -0.33 0.45 0.24 -0.51 4.01 3.85 1rmlA7 GLY 124 HA3 -0.21 -0.11 -0.38 -0.51 4.01 2.79 1rmlA7 LEU 125 H 0.03 0.24 -0.09 -0.55 8.37 8.00 1rmlA7 LEU 125 HA -0.02 0.07 0.34 -0.75 4.35 3.98 1rmlA7 LEU 125 HB2 -0.06 -0.06 -0.07 -0.04 1.64 1.41 1rmlA7 LEU 125 HB3 -0.03 -0.01 -0.11 -0.04 1.64 1.45 1rmlA7 LEU 125 HG 0.12 0.09 -0.11 -0.04 1.64 1.69 1rmlA7 LEU 125 HD13 0.22 0.03 -0.11 -0.04 0.93 1.03 1rmlA7 LEU 125 HD23 0.06 0.04 -0.26 -0.04 0.89 0.69 1rmlA7 LYS 126 H -0.05 0.23 0.23 -0.55 8.42 8.28 1rmlA7 LYS 126 HA -0.06 -0.00 0.34 -0.75 4.32 3.84 1rmlA7 LYS 126 HB2 -0.03 0.19 0.20 -0.04 1.87 2.19 1rmlA7 LYS 126 HB3 -0.06 -0.01 0.09 -0.04 1.79 1.77 1rmlA7 LYS 126 HG2 -0.03 -0.03 -0.16 -0.04 1.46 1.19 1rmlA7 LYS 126 HG3 -0.01 0.04 -0.00 -0.04 1.46 1.45 1rmlA7 LYS 126 HD2 -0.01 0.05 -0.03 -0.04 1.69 1.66 1rmlA7 LYS 126 HD3 -0.02 -0.07 -0.12 -0.04 1.68 1.43 1rmlA7 LYS 126 HE2 -0.00 0.02 -0.15 -0.04 2.99 2.81 1rmlA7 LYS 126 HE3 -0.00 0.00 -0.07 -0.04 2.99 2.87 1rmlA7 LYS 127 H -0.08 0.05 0.06 -0.55 8.42 7.90 1rmlA7 LYS 127 HA -0.06 0.07 0.37 -0.75 4.32 3.94 1rmlA7 LYS 127 HB2 0.05 0.13 0.10 -0.04 1.87 2.11 1rmlA7 LYS 127 HB3 -0.04 -0.16 0.05 -0.04 1.79 1.59 1rmlA7 LYS 127 HG2 -0.08 -0.19 0.13 -0.04 1.46 1.28 1rmlA7 LYS 127 HG3 -0.04 0.01 0.10 -0.04 1.46 1.49 1rmlA7 LYS 127 HD2 0.01 0.09 0.14 -0.04 1.69 1.89 1rmlA7 LYS 127 HD3 -0.03 -0.05 0.05 -0.04 1.68 1.61 1rmlA7 LYS 127 HE2 -0.04 0.06 0.11 -0.04 2.99 3.07 1rmlA7 LYS 127 HE3 -0.02 0.01 0.03 -0.04 2.99 2.96 1rmlA7 ASN 128 H -0.27 0.78 0.44 -0.55 8.53 8.93 1rmlA7 ASN 128 HA 0.10 0.20 0.89 -0.75 4.76 5.20 1rmlA7 ASN 128 HB2 -0.01 -0.07 -0.29 -0.04 2.88 2.46 1rmlA7 ASN 128 HB3 -0.02 0.01 -0.11 -0.04 2.79 2.63 1rmlA7 ASN 128 HD21 0.01 -0.01 -0.07 -0.04 7.03 6.92 1rmlA7 ASN 128 HD22 0.02 -0.02 -0.02 -0.04 7.74 7.68 1rmlA7 GLY 129 H -0.26 0.17 0.15 -0.55 8.43 7.94 1rmlA7 GLY 129 HA2 0.08 -0.03 0.28 -0.51 4.01 3.83 1rmlA7 GLY 129 HA3 0.25 0.21 0.94 -0.51 4.01 4.90 1rmlA7 SER 130 H -0.13 0.09 0.04 -0.55 8.46 7.91 1rmlA7 SER 130 HA 0.01 -0.02 0.43 -0.75 4.49 4.15 1rmlA7 SER 130 HB2 0.01 0.02 0.25 -0.04 3.95 4.18 1rmlA7 SER 130 HB3 0.00 0.05 -0.47 -0.04 3.93 3.47 1rmlA7 CYS 131 H 0.00 0.10 0.20 -0.55 8.50 8.25 1rmlA7 CYS 131 HA -0.01 -0.08 0.40 -0.75 4.58 4.14 1rmlA7 CYS 131 HB2 0.02 -0.03 0.26 -0.04 2.97 3.18 1rmlA7 CYS 131 HB3 0.01 0.05 0.06 -0.04 2.97 3.04 1rmlA7 LYS 132 H -0.01 0.07 0.24 -0.55 8.42 8.16 1rmlA7 LYS 132 HA -0.04 0.19 0.92 -0.75 4.32 4.63 1rmlA7 LYS 132 HB2 -0.03 -0.25 0.18 -0.04 1.87 1.73 1rmlA7 LYS 132 HB3 -0.04 0.31 0.07 -0.04 1.79 2.10 1rmlA7 LYS 132 HG2 -0.01 0.04 0.15 -0.04 1.46 1.60 1rmlA7 LYS 132 HG3 -0.02 -0.08 0.14 -0.04 1.46 1.45 1rmlA7 LYS 132 HD2 -0.03 0.09 -0.70 -0.04 1.69 1.02 1rmlA7 LYS 132 HD3 -0.03 -0.11 -0.02 -0.04 1.68 1.48 1rmlA7 LYS 132 HE2 -0.01 -0.07 -0.04 -0.04 2.99 2.82 1rmlA7 LYS 132 HE3 -0.01 -0.06 0.03 -0.04 2.99 2.90 1rmlA7 ARG 133 H -0.09 0.10 0.01 -0.55 8.46 7.92 1rmlA7 ARG 133 HA -0.20 0.23 0.62 -0.75 4.34 4.24 1rmlA7 ARG 133 HB2 -0.29 0.05 0.11 -0.04 1.90 1.73 1rmlA7 ARG 133 HB3 -0.14 -0.05 -0.03 -0.04 1.80 1.54 1rmlA7 ARG 133 HG2 -0.08 -0.03 -0.04 -0.04 1.67 1.47 1rmlA7 ARG 133 HG3 -0.13 -0.02 -0.39 -0.04 1.67 1.08 1rmlA7 ARG 133 HD2 -0.06 0.04 -0.07 -0.04 3.22 3.09 1rmlA7 ARG 133 HD3 -0.12 -0.02 -0.04 -0.04 3.22 3.00 1rmlA7 GLY 134 H -0.76 0.64 -0.27 -0.55 8.43 7.50 1rmlA7 GLY 134 HA2 -1.86 0.05 0.33 -0.51 4.01 2.02 1rmlA7 GLY 134 HA3 -3.12 0.03 0.13 -0.51 4.01 0.54 1rmlA7 PRO 135 HA 0.44 0.11 0.47 -0.51 4.44 4.95 1rmlA7 PRO 135 HB2 0.10 0.03 0.19 -0.04 2.28 2.56 1rmlA7 PRO 135 HB3 0.24 0.02 0.08 -0.04 2.02 2.32 1rmlA7 PRO 135 HG2 -0.02 0.03 -0.00 -0.04 2.03 1.99 1rmlA7 PRO 135 HG3 0.07 0.03 0.03 -0.04 2.03 2.13 1rmlA7 PRO 135 HD2 -0.32 0.04 -0.19 -0.04 3.68 3.17 1rmlA7 PRO 135 HD3 -0.47 0.09 0.04 -0.04 3.65 3.27 1rmlA7 ARG 136 H 0.08 0.67 -0.27 -0.55 8.46 8.39 1rmlA7 ARG 136 HA 0.15 -0.00 0.30 -0.75 4.34 4.03 1rmlA7 ARG 136 HB2 -0.03 -0.10 -0.49 -0.04 1.90 1.23 1rmlA7 ARG 136 HB3 -0.01 -0.10 0.21 -0.04 1.80 1.86 1rmlA7 ARG 136 HG2 0.04 0.23 0.28 -0.04 1.67 2.17 1rmlA7 ARG 136 HG3 0.00 -0.06 0.07 -0.04 1.67 1.64 1rmlA7 ARG 136 HD2 0.02 -0.05 0.10 -0.04 3.22 3.25 1rmlA7 ARG 136 HD3 0.05 -0.01 0.05 -0.04 3.22 3.27 1rmlA7 THR 137 H 0.15 0.20 0.11 -0.55 8.28 8.19 1rmlA7 THR 137 HA 0.09 0.04 0.66 -0.75 4.39 4.42 1rmlA7 THR 137 HB -0.01 0.07 -0.15 -0.04 4.32 4.18 1rmlA7 THR 137 HG23 -0.11 0.03 0.10 -0.04 1.22 1.20 1rmlA7 HIS 138 H 0.21 0.26 0.18 -0.55 8.41 8.52 1rmlA7 HIS 138 HA 0.46 0.25 0.81 -0.75 4.63 5.40 1rmlA7 HIS 138 HB2 0.12 0.02 -0.01 -0.04 3.26 3.35 1rmlA7 HIS 138 HB3 0.21 -0.10 0.20 -0.04 3.20 3.47 1rmlA7 HIS 138 HD2 0.19 0.05 0.06 -0.04 6.97 7.22 1rmlA7 HIS 138 HE1 0.22 -0.10 0.04 -0.04 7.75 7.86 1rmlA7 TYR 139 H 0.27 0.15 0.15 -0.55 8.29 8.30 1rmlA7 TYR 139 HA -0.54 0.04 0.39 -0.75 4.56 3.69 1rmlA7 TYR 139 HB2 -0.03 0.07 0.19 -0.04 3.06 3.25 1rmlA7 TYR 139 HB3 -0.09 0.00 0.15 -0.04 2.98 3.01 1rmlA7 TYR 139 HD2 -0.67 0.01 0.05 -0.04 7.15 6.50 1rmlA7 TYR 139 HE2 -0.04 0.02 0.00 -0.04 6.85 6.79 1rmlA7 GLY 140 H -0.20 0.14 0.12 -0.55 8.43 7.95 1rmlA7 GLY 140 HA2 -0.12 0.02 0.33 -0.51 4.01 3.72 1rmlA7 GLY 140 HA3 -0.04 0.11 0.33 -0.51 4.01 3.91 1rmlA7 GLN 141 H -0.29 -0.00 -0.85 -0.55 8.47 6.77 1rmlA7 GLN 141 HA -0.15 0.19 0.86 -0.75 4.36 4.50 1rmlA7 GLN 141 HB2 -0.14 0.29 0.13 -0.04 2.15 2.40 1rmlA7 GLN 141 HB3 -0.14 -0.21 0.02 -0.04 2.02 1.65 1rmlA7 GLN 141 HG2 -0.06 -0.13 0.03 -0.04 2.40 2.21 1rmlA7 GLN 141 HG3 -0.07 0.30 -0.35 -0.04 2.39 2.23 1rmlA7 GLN 141 HE21 0.06 -0.05 -0.02 -0.04 6.97 6.92 1rmlA7 GLN 141 HE22 -0.02 -0.13 0.04 -0.04 7.69 7.53 1rmlA7 LYS 142 H -0.21 0.30 0.04 -0.55 8.42 8.00 1rmlA7 LYS 142 HA -0.39 0.02 0.35 -0.75 4.32 3.54 1rmlA7 LYS 142 HB2 -0.23 0.12 -0.02 -0.04 1.87 1.70 1rmlA7 LYS 142 HB3 -0.37 -0.16 0.11 -0.04 1.79 1.33 1rmlA7 LYS 142 HG2 -0.25 -0.02 0.02 -0.04 1.46 1.17 1rmlA7 LYS 142 HG3 -0.17 0.11 0.04 -0.04 1.46 1.39 1rmlA7 LYS 142 HD2 -0.36 -0.20 0.11 -0.04 1.69 1.20 1rmlA7 LYS 142 HD3 -0.31 0.01 0.04 -0.04 1.68 1.38 1rmlA7 LYS 142 HE2 -0.12 0.05 0.01 -0.04 2.99 2.89 1rmlA7 LYS 142 HE3 -0.11 0.04 0.03 -0.04 2.99 2.91 1rmlA7 ALA 143 H -0.24 -0.02 -0.98 -0.55 8.40 6.62 1rmlA7 ALA 143 HA -0.30 0.05 0.23 -0.75 4.34 3.56 1rmlA7 ALA 143 HB3 -0.17 0.01 -0.39 -0.04 1.41 0.83 1rmlA7 ILE 144 H -0.37 0.63 -0.24 -0.55 8.25 7.73 1rmlA7 ILE 144 HA -0.34 0.01 0.24 -0.75 4.18 3.33 1rmlA7 ILE 144 HB -0.03 -0.06 0.06 -0.04 1.89 1.82 1rmlA7 ILE 144 HG12 -0.49 0.18 0.04 -0.04 1.49 1.18 1rmlA7 ILE 144 HG13 -0.35 -0.08 -0.19 -0.04 1.21 0.56 1rmlA7 ILE 144 HG23 -0.41 0.02 -0.02 -0.04 0.93 0.48 1rmlA7 ILE 144 HD13 -0.94 -0.01 -0.05 -0.04 0.88 -0.16 1rmlA7 LEU 145 H -0.46 0.18 -0.23 -0.55 8.37 7.31 1rmlA7 LEU 145 HA -0.18 -0.12 0.58 -0.75 4.35 3.87 1rmlA7 LEU 145 HB2 -0.66 0.07 0.30 -0.04 1.64 1.31 1rmlA7 LEU 145 HB3 -1.23 -0.03 0.08 -0.04 1.64 0.41 1rmlA7 LEU 145 HG -0.21 -0.08 -0.00 -0.04 1.64 1.31 1rmlA7 LEU 145 HD13 -0.44 0.01 -0.01 -0.04 0.93 0.45 1rmlA7 LEU 145 HD23 -0.40 -0.01 -0.02 -0.04 0.89 0.42 1rmlA7 PHE 146 H 0.17 -0.01 0.24 -0.55 8.34 8.19 1rmlA7 PHE 146 HA -0.08 0.47 1.10 -0.75 4.62 5.36 1rmlA7 PHE 146 HB2 0.29 -0.09 0.12 -0.04 3.15 3.42 1rmlA7 PHE 146 HB3 0.10 -0.04 -0.06 -0.04 3.06 3.02 1rmlA7 PHE 146 HD2 -0.06 0.06 -0.21 -0.04 7.28 7.03 1rmlA7 PHE 146 HE2 -0.15 -0.05 -0.04 -0.04 7.38 7.09 1rmlA7 PHE 146 HZ -0.06 -0.07 0.08 -0.04 7.32 7.22 1rmlA7 LEU 147 H 0.19 0.80 0.20 -0.55 8.37 9.02 1rmlA7 LEU 147 HA 0.19 0.22 0.89 -0.75 4.35 4.90 1rmlA7 LEU 147 HB2 0.50 -0.15 -0.13 -0.04 1.64 1.82 1rmlA7 LEU 147 HB3 0.28 0.08 0.03 -0.04 1.64 1.99 1rmlA7 LEU 147 HG -0.02 -0.09 -0.09 -0.04 1.64 1.41 1rmlA7 LEU 147 HD13 0.03 0.04 -0.18 -0.04 0.93 0.78 1rmlA7 LEU 147 HD23 -0.18 0.03 -0.10 -0.04 0.89 0.61 1rmlA7 PRO 148 HA 0.08 0.02 0.48 -0.51 4.44 4.51 1rmlA7 PRO 148 HB2 0.04 0.04 -0.05 -0.04 2.28 2.28 1rmlA7 PRO 148 HB3 0.05 -0.07 -0.03 -0.04 2.02 1.93 1rmlA7 PRO 148 HG2 0.06 0.07 0.09 -0.04 2.03 2.21 1rmlA7 PRO 148 HG3 0.11 -0.02 0.04 -0.04 2.03 2.12 1rmlA7 PRO 148 HD2 0.07 0.16 0.23 -0.04 3.68 4.10 1rmlA7 PRO 148 HD3 0.17 0.31 0.08 -0.04 3.65 4.18 1rmlA7 LEU 149 H 0.07 0.22 -0.00 -0.55 8.37 8.10 1rmlA7 LEU 149 HA 0.01 0.22 0.89 -0.75 4.35 4.71 1rmlA7 LEU 149 HB2 0.03 -0.02 0.18 -0.04 1.64 1.79 1rmlA7 LEU 149 HB3 0.03 0.02 -0.00 -0.04 1.64 1.64 1rmlA7 LEU 149 HG 0.10 0.25 0.21 -0.04 1.64 2.16 1rmlA7 LEU 149 HD13 0.08 -0.03 0.03 -0.04 0.93 0.97 1rmlA7 LEU 149 HD23 0.15 -0.03 -0.20 -0.04 0.89 0.77 1rmlA7 PRO 150 HA 0.02 0.07 0.63 -0.51 4.44 4.65 1rmlA7 PRO 150 HB2 0.01 -0.06 0.09 -0.04 2.28 2.28 1rmlA7 PRO 150 HB3 0.01 0.03 0.13 -0.04 2.02 2.15 1rmlA7 PRO 150 HG2 0.01 0.07 -0.02 -0.04 2.03 2.05 1rmlA7 PRO 150 HG3 0.02 0.00 -0.01 -0.04 2.03 2.00 1rmlA7 PRO 150 HD2 0.01 0.20 -0.00 -0.04 3.68 3.85 1rmlA7 PRO 150 HD3 0.02 -0.03 -0.57 -0.04 3.65 3.04 1rmlA7 VAL 151 H 0.01 0.19 0.22 -0.55 8.24 8.11 1rmlA7 VAL 151 HA 0.01 0.14 0.45 -0.75 4.13 3.98 1rmlA7 VAL 151 HB 0.00 -0.02 0.15 -0.04 2.12 2.21 1rmlA7 VAL 151 HG13 0.01 0.04 -0.12 -0.04 0.97 0.86 1rmlA7 VAL 151 HG23 0.01 0.02 -0.11 -0.04 0.95 0.83 1rmlA7 SER 152 H 0.01 0.05 0.12 -0.55 8.46 8.09 1rmlA7 SER 152 HA 0.00 0.01 0.42 -0.75 4.49 4.16 1rmlA7 SER 152 HB2 0.00 0.02 0.12 -0.04 3.95 4.05 1rmlA7 SER 152 HB3 0.01 0.03 0.16 -0.04 3.93 4.08 1rmlA7 SER 153 H 0.00 0.11 0.14 -0.55 8.46 8.16 1rmlA7 SER 153 HA 0.00 0.08 0.64 -0.75 4.49 4.47 1rmlA7 SER 153 HB2 0.00 0.03 0.17 -0.04 3.95 4.12 1rmlA7 SER 153 HB3 0.00 -0.04 0.16 -0.04 3.93 4.01 1rmlA7 ASP 154 H 0.00 0.09 -0.03 -0.55 8.40 7.92 1rmlA7 ASP 154 HA 0.00 0.28 0.69 -0.75 4.63 4.85 1rmlA7 ASP 154 HB2 0.00 0.06 -0.13 -0.04 2.71 2.60 1rmlA7 ASP 154 HB3 -0.00 -0.03 0.05 -0.04 2.70 2.68