============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. PHE 14 1.000 174.661 135.642 -71.918 -99.200 -91.000 TYR 19 0.840 173.849 122.510 -79.248 -99.200 -91.000 PHE 28 1.000 179.157 133.069 -68.808 -99.200 -91.000 PHE 66 1.000 185.967 117.807 -72.755 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ibkR1 PRO 16 HA 0.01 -0.01 0.17 -0.51 4.44 4.10 1ibkR1 PRO 16 HB2 0.00 -0.06 -0.00 -0.04 2.28 2.18 1ibkR1 PRO 16 HB3 0.00 0.03 0.03 -0.04 2.02 2.04 1ibkR1 PRO 16 HG2 0.00 -0.19 0.11 -0.04 2.03 1.92 1ibkR1 PRO 16 HG3 0.00 0.04 0.04 -0.04 2.03 2.08 1ibkR1 PRO 16 HD2 0.00 0.01 0.02 -0.04 3.68 3.67 1ibkR1 PRO 16 HD3 0.00 0.02 0.03 -0.04 3.65 3.66 1ibkR1 SER 17 H 0.00 0.07 0.06 -0.55 8.46 8.05 1ibkR1 SER 17 HA 0.00 -0.05 0.39 -0.75 4.49 4.08 1ibkR1 SER 17 HB2 0.01 -0.02 -0.07 -0.04 3.95 3.82 1ibkR1 SER 17 HB3 0.01 0.32 0.11 -0.04 3.93 4.33 1ibkR1 ARG 18 H 0.00 0.09 0.04 -0.55 8.46 8.05 1ibkR1 ARG 18 HA 0.01 0.29 0.78 -0.75 4.34 4.66 1ibkR1 ARG 18 HB2 0.00 -0.01 0.04 -0.04 1.90 1.89 1ibkR1 ARG 18 HB3 0.00 0.04 0.12 -0.04 1.80 1.92 1ibkR1 ARG 18 HG2 0.00 -0.15 -0.39 -0.04 1.67 1.10 1ibkR1 ARG 18 HG3 0.00 -0.00 -0.07 -0.04 1.67 1.56 1ibkR1 ARG 18 HD2 0.01 -0.03 -0.11 -0.04 3.22 3.05 1ibkR1 ARG 18 HD3 0.01 -0.01 -0.04 -0.04 3.22 3.14 1ibkR1 LYS 19 H 0.00 0.05 -0.22 -0.55 8.42 7.69 1ibkR1 LYS 19 HA -0.00 0.03 0.39 -0.75 4.32 3.99 1ibkR1 LYS 19 HB2 -0.01 0.07 0.09 -0.04 1.87 1.99 1ibkR1 LYS 19 HB3 -0.01 0.04 0.03 -0.04 1.79 1.81 1ibkR1 LYS 19 HG2 -0.00 -0.00 0.05 -0.04 1.46 1.46 1ibkR1 LYS 19 HG3 -0.00 -0.17 0.06 -0.04 1.46 1.32 1ibkR1 LYS 19 HD2 -0.00 0.07 0.01 -0.04 1.69 1.73 1ibkR1 LYS 19 HD3 -0.01 0.03 0.01 -0.04 1.68 1.68 1ibkR1 LYS 19 HE2 -0.00 -0.01 0.02 -0.04 2.99 2.95 1ibkR1 LYS 19 HE3 0.00 -0.07 0.03 -0.04 2.99 2.91 1ibkR1 ALA 20 H -0.00 0.23 -0.06 -0.55 8.40 8.02 1ibkR1 ALA 20 HA -0.00 0.03 0.33 -0.75 4.34 3.94 1ibkR1 ALA 20 HB3 -0.01 0.07 0.01 -0.04 1.41 1.44 1ibkR1 LYS 21 H 0.00 0.08 0.14 -0.55 8.42 8.09 1ibkR1 LYS 21 HA 0.00 0.39 0.92 -0.75 4.32 4.88 1ibkR1 LYS 21 HB2 0.02 -0.06 0.14 -0.04 1.87 1.93 1ibkR1 LYS 21 HB3 0.04 -0.15 0.01 -0.04 1.79 1.66 1ibkR1 LYS 21 HG2 0.03 -0.02 0.02 -0.04 1.46 1.45 1ibkR1 LYS 21 HG3 0.04 0.13 -0.04 -0.04 1.46 1.54 1ibkR1 LYS 21 HD2 0.01 -0.14 -0.67 -0.04 1.69 0.85 1ibkR1 LYS 21 HD3 0.01 -0.05 -0.07 -0.04 1.68 1.54 1ibkR1 LYS 21 HE2 0.02 -0.10 0.01 -0.04 2.99 2.87 1ibkR1 LYS 21 HE3 0.02 0.44 0.08 -0.04 2.99 3.50 1ibkR1 VAL 22 H -0.00 0.56 0.15 -0.55 8.24 8.40 1ibkR1 VAL 22 HA -0.16 0.13 0.41 -0.75 4.13 3.76 1ibkR1 VAL 22 HB -0.14 0.02 0.12 -0.04 2.12 2.07 1ibkR1 VAL 22 HG13 -1.34 -0.01 -0.17 -0.04 0.97 -0.59 1ibkR1 VAL 22 HG23 -0.19 0.04 -0.05 -0.04 0.95 0.71 1ibkR1 LYS 23 H 0.09 0.07 -0.18 -0.55 8.42 7.85 1ibkR1 LYS 23 HA 0.29 0.09 0.40 -0.75 4.32 4.35 1ibkR1 LYS 23 HB2 0.22 0.07 -0.02 -0.04 1.87 2.11 1ibkR1 LYS 23 HB3 0.12 -0.06 -0.00 -0.04 1.79 1.80 1ibkR1 LYS 23 HG2 0.12 0.04 -0.19 -0.04 1.46 1.39 1ibkR1 LYS 23 HG3 0.27 -0.02 -0.02 -0.04 1.46 1.64 1ibkR1 LYS 23 HD2 0.11 -0.04 -0.09 -0.04 1.69 1.63 1ibkR1 LYS 23 HD3 0.07 0.04 -0.06 -0.04 1.68 1.69 1ibkR1 LYS 23 HE2 0.01 0.03 -0.05 -0.04 2.99 2.94 1ibkR1 LYS 23 HE3 0.01 -0.04 -0.02 -0.04 2.99 2.90 1ibkR1 ALA 24 H 0.05 -0.04 -0.27 -0.55 8.40 7.59 1ibkR1 ALA 24 HA 0.04 0.02 0.33 -0.75 4.34 3.97 1ibkR1 ALA 24 HB3 0.02 0.01 0.09 -0.04 1.41 1.49 1ibkR1 THR 25 H -0.01 0.36 -0.14 -0.55 8.28 7.93 1ibkR1 THR 25 HA -0.00 0.01 0.48 -0.75 4.39 4.12 1ibkR1 THR 25 HB -0.06 0.08 0.17 -0.04 4.32 4.47 1ibkR1 THR 25 HG23 -0.03 -0.02 0.00 -0.04 1.22 1.13 1ibkR1 LEU 26 H 0.04 0.72 0.22 -0.55 8.37 8.81 1ibkR1 LEU 26 HA 0.03 -0.08 0.35 -0.75 4.35 3.90 1ibkR1 LEU 26 HB2 0.04 0.28 -0.59 -0.04 1.64 1.33 1ibkR1 LEU 26 HB3 0.34 -0.00 -0.03 -0.04 1.64 1.91 1ibkR1 LEU 26 HG -0.10 -0.25 0.09 -0.04 1.64 1.34 1ibkR1 LEU 26 HD13 -0.15 0.02 0.18 -0.04 0.93 0.94 1ibkR1 LEU 26 HD23 -0.41 0.05 -0.01 -0.04 0.89 0.48 1ibkR1 GLY 27 H 0.25 0.05 0.04 -0.55 8.43 8.23 1ibkR1 GLY 27 HA2 0.09 0.27 0.95 -0.51 4.01 4.81 1ibkR1 GLY 27 HA3 0.11 -0.05 0.36 -0.51 4.01 3.91 1ibkR1 GLU 28 H 0.04 0.14 0.15 -0.55 8.60 8.38 1ibkR1 GLU 28 HA -0.22 0.12 0.71 -0.75 4.29 4.14 1ibkR1 GLU 28 HB2 -0.08 0.01 0.06 -0.04 2.09 2.03 1ibkR1 GLU 28 HB3 -0.04 0.02 0.12 -0.04 1.99 2.04 1ibkR1 GLU 28 HG2 0.01 -0.01 0.16 -0.04 2.34 2.46 1ibkR1 GLU 28 HG3 0.01 -0.01 0.14 -0.04 2.34 2.43 1ibkR1 PHE 29 H -0.79 0.29 0.22 -0.55 8.34 7.51 1ibkR1 PHE 29 HA 0.01 0.15 0.79 -0.75 4.62 4.83 1ibkR1 PHE 29 HB2 0.04 -0.04 -0.06 -0.04 3.15 3.05 1ibkR1 PHE 29 HB3 0.04 0.06 -0.17 -0.04 3.06 2.94 1ibkR1 PHE 29 HD2 0.05 -0.12 -0.39 -0.04 7.28 6.78 1ibkR1 PHE 29 HE2 0.06 0.04 -0.03 -0.04 7.38 7.40 1ibkR1 PHE 29 HZ 0.24 -0.00 -0.03 -0.04 7.32 7.49 1ibkR1 ASP 30 H 0.15 0.19 0.11 -0.55 8.40 8.29 1ibkR1 ASP 30 HA 0.02 0.17 0.74 -0.75 4.63 4.80 1ibkR1 ASP 30 HB2 0.03 0.09 0.09 -0.04 2.71 2.87 1ibkR1 ASP 30 HB3 0.04 -0.01 0.22 -0.04 2.70 2.91 1ibkR1 LEU 31 H 0.07 0.32 0.17 -0.55 8.37 8.38 1ibkR1 LEU 31 HA 0.16 0.10 0.26 -0.75 4.35 4.12 1ibkR1 LEU 31 HB2 0.02 -0.01 0.09 -0.04 1.64 1.70 1ibkR1 LEU 31 HB3 0.01 0.01 -0.00 -0.04 1.64 1.62 1ibkR1 LEU 31 HG 0.17 0.08 0.04 -0.04 1.64 1.90 1ibkR1 LEU 31 HD13 -0.01 -0.01 0.01 -0.04 0.93 0.88 1ibkR1 LEU 31 HD23 0.07 0.01 -0.03 -0.04 0.89 0.90 1ibkR1 ARG 32 H 0.05 -0.07 -0.99 -0.55 8.46 6.90 1ibkR1 ARG 32 HA 0.05 0.24 0.72 -0.75 4.34 4.59 1ibkR1 ARG 32 HB2 0.02 -0.05 -0.05 -0.04 1.90 1.78 1ibkR1 ARG 32 HB3 0.03 -0.01 -0.03 -0.04 1.80 1.75 1ibkR1 ARG 32 HG2 0.07 -0.00 0.12 -0.04 1.67 1.82 1ibkR1 ARG 32 HG3 0.04 0.05 0.07 -0.04 1.67 1.79 1ibkR1 ARG 32 HD2 0.03 -0.01 -0.00 -0.04 3.22 3.20 1ibkR1 ARG 32 HD3 0.03 0.02 0.01 -0.04 3.22 3.25 1ibkR1 ASP 33 H 0.05 0.68 -0.07 -0.55 8.40 8.50 1ibkR1 ASP 33 HA -0.09 0.11 0.68 -0.75 4.63 4.57 1ibkR1 ASP 33 HB2 0.00 0.00 0.19 -0.04 2.71 2.86 1ibkR1 ASP 33 HB3 0.01 0.01 0.26 -0.04 2.70 2.94 1ibkR1 TYR 34 H -0.24 0.28 0.12 -0.55 8.29 7.91 1ibkR1 TYR 34 HA -0.00 0.16 0.47 -0.75 4.56 4.43 1ibkR1 TYR 34 HB2 -0.01 -0.01 0.18 -0.04 3.06 3.19 1ibkR1 TYR 34 HB3 -0.01 0.06 0.08 -0.04 2.98 3.07 1ibkR1 TYR 34 HD2 0.00 0.06 0.08 -0.04 7.15 7.26 1ibkR1 TYR 34 HE2 0.01 0.01 0.01 -0.04 6.85 6.83 1ibkR1 ARG 35 H -0.10 -0.05 -0.62 -0.55 8.46 7.14 1ibkR1 ARG 35 HA 0.01 0.22 0.62 -0.75 4.34 4.43 1ibkR1 ARG 35 HB2 -0.19 -0.05 -0.10 -0.04 1.90 1.52 1ibkR1 ARG 35 HB3 -0.07 0.03 0.11 -0.04 1.80 1.82 1ibkR1 ARG 35 HG2 0.03 0.22 0.03 -0.04 1.67 1.91 1ibkR1 ARG 35 HG3 -0.73 -0.14 -0.60 -0.04 1.67 0.15 1ibkR1 ARG 35 HD2 -0.03 0.02 0.00 -0.04 3.22 3.17 1ibkR1 ARG 35 HD3 0.00 0.03 -0.04 -0.04 3.22 3.18 1ibkR1 ASN 36 H -0.04 0.12 -0.01 -0.55 8.53 8.06 1ibkR1 ASN 36 HA -0.02 0.14 0.45 -0.75 4.76 4.58 1ibkR1 ASN 36 HB2 -0.01 0.02 0.17 -0.04 2.88 3.02 1ibkR1 ASN 36 HB3 -0.00 0.07 0.17 -0.04 2.79 2.98 1ibkR1 ASN 36 HD21 0.03 0.07 0.06 -0.04 7.03 7.15 1ibkR1 ASN 36 HD22 0.05 0.01 0.07 -0.04 7.74 7.82 1ibkR1 VAL 37 H -0.01 0.98 -0.61 -0.55 8.24 8.06 1ibkR1 VAL 37 HA 0.01 0.01 0.13 -0.75 4.13 3.52 1ibkR1 VAL 37 HB 0.00 -0.04 0.01 -0.04 2.12 2.05 1ibkR1 VAL 37 HG13 0.01 0.03 -0.00 -0.04 0.97 0.97 1ibkR1 VAL 37 HG23 0.01 0.13 0.10 -0.04 0.95 1.15 1ibkR1 GLU 38 H -0.01 -0.04 -0.69 -0.55 8.60 7.31 1ibkR1 GLU 38 HA -0.02 0.12 0.49 -0.75 4.29 4.13 1ibkR1 GLU 38 HB2 -0.03 0.04 -0.03 -0.04 2.09 2.04 1ibkR1 GLU 38 HB3 -0.02 0.03 0.05 -0.04 1.99 2.01 1ibkR1 GLU 38 HG2 -0.02 -0.12 0.08 -0.04 2.34 2.24 1ibkR1 GLU 38 HG3 -0.01 0.03 0.02 -0.04 2.34 2.34 1ibkR1 VAL 39 H -0.03 0.17 0.13 -0.55 8.24 7.96 1ibkR1 VAL 39 HA -0.12 0.12 0.43 -0.75 4.13 3.81 1ibkR1 VAL 39 HB -0.05 -0.06 0.18 -0.04 2.12 2.14 1ibkR1 VAL 39 HG13 -0.13 -0.02 -0.23 -0.04 0.97 0.55 1ibkR1 VAL 39 HG23 -0.17 0.01 0.02 -0.04 0.95 0.76 1ibkR1 LEU 40 H -0.01 0.36 -0.28 -0.55 8.37 7.89 1ibkR1 LEU 40 HA 0.17 0.03 0.35 -0.75 4.35 4.14 1ibkR1 LEU 40 HB2 0.02 0.06 -0.13 -0.04 1.64 1.55 1ibkR1 LEU 40 HB3 0.04 0.02 -0.12 -0.04 1.64 1.54 1ibkR1 LEU 40 HG 0.01 0.04 -0.30 -0.04 1.64 1.34 1ibkR1 LEU 40 HD13 0.02 0.04 -0.21 -0.04 0.93 0.74 1ibkR1 LEU 40 HD23 0.02 0.01 -0.14 -0.04 0.89 0.74 1ibkR1 LYS 41 H -0.00 0.41 -0.19 -0.55 8.42 8.08 1ibkR1 LYS 41 HA 0.00 -0.01 0.28 -0.75 4.32 3.84 1ibkR1 LYS 41 HB2 -0.01 0.20 0.19 -0.04 1.87 2.20 1ibkR1 LYS 41 HB3 -0.04 0.12 0.03 -0.04 1.79 1.87 1ibkR1 LYS 41 HG2 -0.02 0.02 -0.04 -0.04 1.46 1.38 1ibkR1 LYS 41 HG3 -0.01 -0.04 0.04 -0.04 1.46 1.41 1ibkR1 LYS 41 HD2 -0.03 0.01 -0.05 -0.04 1.69 1.58 1ibkR1 LYS 41 HD3 -0.01 -0.06 -0.03 -0.04 1.68 1.54 1ibkR1 LYS 41 HE2 -0.01 -0.01 0.00 -0.04 2.99 2.93 1ibkR1 LYS 41 HE3 -0.02 0.13 0.05 -0.04 2.99 3.11 1ibkR1 ARG 42 H -0.09 0.16 -1.00 -0.55 8.46 6.98 1ibkR1 ARG 42 HA -0.16 -0.01 0.36 -0.75 4.34 3.78 1ibkR1 ARG 42 HB2 -0.52 0.13 0.15 -0.04 1.90 1.62 1ibkR1 ARG 42 HB3 -0.42 -0.05 0.08 -0.04 1.80 1.37 1ibkR1 ARG 42 HG2 -0.14 0.09 0.10 -0.04 1.67 1.68 1ibkR1 ARG 42 HG3 -0.23 -0.11 0.14 -0.04 1.67 1.43 1ibkR1 ARG 42 HD2 -0.13 -0.03 0.01 -0.04 3.22 3.03 1ibkR1 ARG 42 HD3 -0.10 -0.07 0.00 -0.04 3.22 3.01 1ibkR1 PHE 43 H 0.02 0.71 0.07 -0.55 8.34 8.59 1ibkR1 PHE 43 HA -0.04 0.05 0.60 -0.75 4.62 4.48 1ibkR1 PHE 43 HB2 -0.05 0.07 0.10 -0.04 3.15 3.23 1ibkR1 PHE 43 HB3 -0.03 -0.14 0.14 -0.04 3.06 2.99 1ibkR1 PHE 43 HD2 -0.08 -0.00 0.08 -0.04 7.28 7.24 1ibkR1 PHE 43 HE2 -0.25 0.04 -0.03 -0.04 7.38 7.10 1ibkR1 PHE 43 HZ 0.02 -0.01 -0.13 -0.04 7.32 7.16 1ibkR1 LEU 44 H 0.02 0.34 -0.38 -0.55 8.37 7.81 1ibkR1 LEU 44 HA 0.04 0.07 0.68 -0.75 4.35 4.39 1ibkR1 LEU 44 HB2 0.01 0.10 0.02 -0.04 1.64 1.73 1ibkR1 LEU 44 HB3 0.01 0.08 -0.01 -0.04 1.64 1.68 1ibkR1 LEU 44 HG 0.03 -0.07 -0.19 -0.04 1.64 1.37 1ibkR1 LEU 44 HD13 0.01 -0.04 -0.08 -0.04 0.93 0.78 1ibkR1 LEU 44 HD23 0.01 0.07 -0.22 -0.04 0.89 0.72 1ibkR1 SER 45 H 0.01 0.51 0.14 -0.55 8.46 8.58 1ibkR1 SER 45 HA -0.00 0.21 0.75 -0.75 4.49 4.69 1ibkR1 SER 45 HB2 0.01 -0.19 0.13 -0.04 3.95 3.86 1ibkR1 SER 45 HB3 0.01 0.03 -0.04 -0.04 3.93 3.89 1ibkR1 GLU 46 H 0.00 0.12 0.05 -0.55 8.60 8.22 1ibkR1 GLU 46 HA 0.00 0.14 0.48 -0.75 4.29 4.16 1ibkR1 GLU 46 HB2 0.00 -0.03 0.13 -0.04 2.09 2.16 1ibkR1 GLU 46 HB3 0.00 0.00 0.19 -0.04 1.99 2.14 1ibkR1 GLU 46 HG2 -0.00 -0.01 0.03 -0.04 2.34 2.32 1ibkR1 GLU 46 HG3 -0.00 0.05 0.00 -0.04 2.34 2.35 1ibkR1 THR 47 H 0.01 0.77 -1.13 -0.55 8.28 7.38 1ibkR1 THR 47 HA 0.02 -0.02 0.38 -0.75 4.39 4.02 1ibkR1 THR 47 HB 0.02 -0.06 -0.15 -0.04 4.32 4.09 1ibkR1 THR 47 HG23 0.03 0.04 0.17 -0.04 1.22 1.42 1ibkR1 GLY 48 H 0.04 -0.17 0.02 -0.55 8.43 7.77 1ibkR1 GLY 48 HA2 0.02 0.14 0.08 -0.51 4.01 3.74 1ibkR1 GLY 48 HA3 0.05 -0.04 -0.53 -0.51 4.01 2.97 1ibkR1 LYS 49 H 0.02 -0.21 -0.97 -0.55 8.42 6.71 1ibkR1 LYS 49 HA 0.01 0.01 0.28 -0.75 4.32 3.87 1ibkR1 LYS 49 HB2 0.02 -0.07 -0.06 -0.04 1.87 1.71 1ibkR1 LYS 49 HB3 0.01 0.09 -0.09 -0.04 1.79 1.76 1ibkR1 LYS 49 HG2 0.02 0.05 0.00 -0.04 1.46 1.49 1ibkR1 LYS 49 HG3 0.02 -0.10 -0.02 -0.04 1.46 1.32 1ibkR1 LYS 49 HD2 0.01 -0.02 -0.06 -0.04 1.69 1.58 1ibkR1 LYS 49 HD3 0.01 0.02 -0.04 -0.04 1.68 1.63 1ibkR1 LYS 49 HE2 0.02 0.02 -0.01 -0.04 2.99 2.97 1ibkR1 LYS 49 HE3 0.02 -0.01 -0.01 -0.04 2.99 2.95 1ibkR1 ILE 50 H 0.00 0.05 0.16 -0.55 8.25 7.91 1ibkR1 ILE 50 HA 0.03 0.15 0.53 -0.75 4.18 4.14 1ibkR1 ILE 50 HB -0.00 -0.08 0.09 -0.04 1.89 1.86 1ibkR1 ILE 50 HG12 -0.02 0.05 -0.02 -0.04 1.49 1.47 1ibkR1 ILE 50 HG13 -0.03 0.01 0.07 -0.04 1.21 1.22 1ibkR1 ILE 50 HG23 0.01 0.05 -0.10 -0.04 0.93 0.84 1ibkR1 ILE 50 HD13 -0.04 -0.02 0.01 -0.04 0.88 0.79 1ibkR1 LEU 51 H 0.08 0.56 0.30 -0.55 8.37 8.77 1ibkR1 LEU 51 HA 0.04 0.04 0.45 -0.75 4.35 4.12 1ibkR1 LEU 51 HB2 0.14 0.03 0.22 -0.04 1.64 1.99 1ibkR1 LEU 51 HB3 0.07 -0.18 0.07 -0.04 1.64 1.56 1ibkR1 LEU 51 HG 0.04 0.13 -0.21 -0.04 1.64 1.56 1ibkR1 LEU 51 HD13 0.00 -0.01 -0.12 -0.04 0.93 0.76 1ibkR1 LEU 51 HD23 0.02 -0.06 -0.09 -0.04 0.89 0.72 1ibkR1 PRO 52 HA 0.02 0.15 0.47 -0.51 4.44 4.58 1ibkR1 PRO 52 HB2 0.02 -0.11 0.05 -0.04 2.28 2.20 1ibkR1 PRO 52 HB3 0.02 0.02 0.17 -0.04 2.02 2.19 1ibkR1 PRO 52 HG2 0.02 0.06 0.06 -0.04 2.03 2.13 1ibkR1 PRO 52 HG3 0.02 0.12 0.06 -0.04 2.03 2.19 1ibkR1 PRO 52 HD2 0.03 0.06 0.16 -0.04 3.68 3.89 1ibkR1 PRO 52 HD3 0.02 0.27 0.21 -0.04 3.65 4.11 1ibkR1 ARG 53 H 0.02 0.18 0.16 -0.55 8.46 8.26 1ibkR1 ARG 53 HA 0.05 0.09 0.56 -0.75 4.34 4.28 1ibkR1 ARG 53 HB2 0.02 0.02 0.05 -0.04 1.90 1.94 1ibkR1 ARG 53 HB3 0.02 0.04 0.05 -0.04 1.80 1.87 1ibkR1 ARG 53 HG2 0.03 0.05 -0.15 -0.04 1.67 1.56 1ibkR1 ARG 53 HG3 0.03 -0.10 -0.23 -0.04 1.67 1.33 1ibkR1 ARG 53 HD2 0.01 -0.00 -0.05 -0.04 3.22 3.14 1ibkR1 ARG 53 HD3 0.02 0.16 -0.00 -0.04 3.22 3.35 1ibkR1 ARG 54 H 0.02 0.08 0.03 -0.55 8.46 8.04 1ibkR1 ARG 54 HA 0.02 0.07 0.30 -0.75 4.34 3.98 1ibkR1 ARG 54 HB2 0.02 -0.03 -0.01 -0.04 1.90 1.84 1ibkR1 ARG 54 HB3 0.01 0.23 0.15 -0.04 1.80 2.16 1ibkR1 ARG 54 HG2 0.01 0.09 0.08 -0.04 1.67 1.82 1ibkR1 ARG 54 HG3 0.02 -0.15 0.13 -0.04 1.67 1.62 1ibkR1 ARG 54 HD2 0.01 0.01 0.04 -0.04 3.22 3.24 1ibkR1 ARG 54 HD3 0.01 -0.13 0.06 -0.04 3.22 3.13 1ibkR1 ARG 55 H 0.04 -0.11 -1.10 -0.55 8.46 6.74 1ibkR1 ARG 55 HA 0.02 0.25 0.91 -0.75 4.34 4.77 1ibkR1 ARG 55 HB2 0.04 -0.01 0.04 -0.04 1.90 1.93 1ibkR1 ARG 55 HB3 0.02 0.09 -0.01 -0.04 1.80 1.85 1ibkR1 ARG 55 HG2 0.02 -0.14 -0.25 -0.04 1.67 1.25 1ibkR1 ARG 55 HG3 0.02 0.01 -0.04 -0.04 1.67 1.61 1ibkR1 ARG 55 HD2 0.01 0.10 0.02 -0.04 3.22 3.31 1ibkR1 ARG 55 HD3 0.01 0.02 -0.10 -0.04 3.22 3.11 1ibkR1 THR 56 H 0.09 0.70 0.11 -0.55 8.28 8.63 1ibkR1 THR 56 HA 0.28 0.10 0.43 -0.75 4.39 4.44 1ibkR1 THR 56 HB 0.22 -0.13 0.10 -0.04 4.32 4.48 1ibkR1 THR 56 HG23 0.20 0.05 0.01 -0.04 1.22 1.44 1ibkR1 GLY 57 H 0.08 0.80 -0.30 -0.55 8.43 8.46 1ibkR1 GLY 57 HA2 0.06 0.08 0.27 -0.51 4.01 3.90 1ibkR1 GLY 57 HA3 0.09 -0.10 0.39 -0.51 4.01 3.87 1ibkR1 LEU 58 H 0.12 -0.06 -0.89 -0.55 8.37 6.99 1ibkR1 LEU 58 HA 0.08 0.12 0.40 -0.75 4.35 4.19 1ibkR1 LEU 58 HB2 0.02 0.03 0.01 -0.04 1.64 1.66 1ibkR1 LEU 58 HB3 -0.01 -0.43 0.24 -0.04 1.64 1.40 1ibkR1 LEU 58 HG 0.10 0.21 -0.02 -0.04 1.64 1.89 1ibkR1 LEU 58 HD13 -0.32 0.00 -0.06 -0.04 0.93 0.52 1ibkR1 LEU 58 HD23 0.03 -0.02 0.00 -0.04 0.89 0.87 1ibkR1 SER 59 H 0.01 -0.03 0.21 -0.55 8.46 8.10 1ibkR1 SER 59 HA 0.01 0.31 0.85 -0.75 4.49 4.91 1ibkR1 SER 59 HB2 0.00 0.02 0.10 -0.04 3.95 4.04 1ibkR1 SER 59 HB3 0.01 0.16 -0.10 -0.04 3.93 3.96 1ibkR1 GLY 60 H 0.00 0.22 0.10 -0.55 8.43 8.20 1ibkR1 GLY 60 HA2 -0.00 0.11 0.27 -0.51 4.01 3.87 1ibkR1 GLY 60 HA3 -0.00 0.07 0.36 -0.51 4.01 3.93 1ibkR1 LYS 61 H -0.01 0.10 -0.03 -0.55 8.42 7.93 1ibkR1 LYS 61 HA -0.01 0.10 0.34 -0.75 4.32 4.00 1ibkR1 LYS 61 HB2 -0.01 0.02 0.11 -0.04 1.87 1.95 1ibkR1 LYS 61 HB3 -0.01 -0.05 0.06 -0.04 1.79 1.74 1ibkR1 LYS 61 HG2 -0.01 0.00 -0.12 -0.04 1.46 1.29 1ibkR1 LYS 61 HG3 -0.01 0.03 0.04 -0.04 1.46 1.48 1ibkR1 LYS 61 HD2 -0.01 0.01 0.01 -0.04 1.69 1.66 1ibkR1 LYS 61 HD3 -0.01 -0.01 -0.02 -0.04 1.68 1.60 1ibkR1 LYS 61 HE2 -0.01 -0.00 -0.02 -0.04 2.99 2.91 1ibkR1 LYS 61 HE3 -0.01 0.02 -0.00 -0.04 2.99 2.95 1ibkR1 GLU 62 H -0.01 -0.00 -0.27 -0.55 8.60 7.76 1ibkR1 GLU 62 HA -0.03 0.08 0.45 -0.75 4.29 4.04 1ibkR1 GLU 62 HB2 -0.01 -0.44 0.31 -0.04 2.09 1.90 1ibkR1 GLU 62 HB3 -0.02 0.10 0.10 -0.04 1.99 2.13 1ibkR1 GLU 62 HG2 -0.02 0.06 0.05 -0.04 2.34 2.39 1ibkR1 GLU 62 HG3 -0.01 -0.07 0.06 -0.04 2.34 2.27 1ibkR1 GLN 63 H -0.03 0.16 0.16 -0.55 8.47 8.22 1ibkR1 GLN 63 HA -0.09 -0.01 0.33 -0.75 4.36 3.83 1ibkR1 GLN 63 HB2 -0.01 -0.14 -0.06 -0.04 2.15 1.89 1ibkR1 GLN 63 HB3 -0.01 0.18 -0.17 -0.04 2.02 1.98 1ibkR1 GLN 63 HG2 -0.00 -0.06 -0.15 -0.04 2.40 2.14 1ibkR1 GLN 63 HG3 -0.02 0.04 -0.18 -0.04 2.39 2.19 1ibkR1 GLN 63 HE21 0.01 0.49 0.06 -0.04 6.97 7.49 1ibkR1 GLN 63 HE22 -0.01 -0.06 -0.02 -0.04 7.69 7.56 1ibkR1 ARG 64 H -0.03 0.20 -1.28 -0.55 8.46 6.80 1ibkR1 ARG 64 HA -0.03 0.04 0.63 -0.75 4.34 4.23 1ibkR1 ARG 64 HB2 -0.02 0.18 0.06 -0.04 1.90 2.08 1ibkR1 ARG 64 HB3 -0.02 0.15 0.13 -0.04 1.80 2.02 1ibkR1 ARG 64 HG2 -0.02 -0.03 -0.03 -0.04 1.67 1.55 1ibkR1 ARG 64 HG3 -0.01 -0.03 0.03 -0.04 1.67 1.61 1ibkR1 ARG 64 HD2 -0.01 -0.00 -0.03 -0.04 3.22 3.13 1ibkR1 ARG 64 HD3 -0.01 -0.02 -0.03 -0.04 3.22 3.12 1ibkR1 ILE 65 H -0.03 0.70 0.38 -0.55 8.25 8.74 1ibkR1 ILE 65 HA -0.02 0.02 0.54 -0.75 4.18 3.97 1ibkR1 ILE 65 HB -0.02 -0.03 0.03 -0.04 1.89 1.82 1ibkR1 ILE 65 HG12 -0.01 -0.06 0.09 -0.04 1.49 1.46 1ibkR1 ILE 65 HG13 -0.02 0.50 0.48 -0.04 1.21 2.13 1ibkR1 ILE 65 HG23 -0.00 -0.02 0.00 -0.04 0.93 0.87 1ibkR1 ILE 65 HD13 -0.01 -0.07 -0.04 -0.04 0.88 0.71 1ibkR1 LEU 66 H -0.08 0.44 -0.11 -0.55 8.37 8.07 1ibkR1 LEU 66 HA -0.12 0.07 0.35 -0.75 4.35 3.89 1ibkR1 LEU 66 HB2 -0.27 -0.07 -0.01 -0.04 1.64 1.24 1ibkR1 LEU 66 HB3 -0.16 0.04 0.06 -0.04 1.64 1.54 1ibkR1 LEU 66 HG -0.18 0.02 -0.27 -0.04 1.64 1.17 1ibkR1 LEU 66 HD13 -0.56 0.00 -0.01 -0.04 0.93 0.31 1ibkR1 LEU 66 HD23 -0.40 0.02 0.01 -0.04 0.89 0.48 1ibkR1 ALA 67 H -0.08 0.35 -0.24 -0.55 8.40 7.89 1ibkR1 ALA 67 HA -0.05 -0.00 0.27 -0.75 4.34 3.80 1ibkR1 ALA 67 HB3 -0.04 0.06 0.10 -0.04 1.41 1.49 1ibkR1 LYS 68 H -0.03 0.36 -0.21 -0.55 8.42 7.98 1ibkR1 LYS 68 HA -0.03 -0.00 0.43 -0.75 4.32 3.96 1ibkR1 LYS 68 HB2 -0.02 0.02 0.15 -0.04 1.87 1.97 1ibkR1 LYS 68 HB3 -0.02 0.05 0.16 -0.04 1.79 1.94 1ibkR1 LYS 68 HG2 -0.03 -0.01 -0.13 -0.04 1.46 1.25 1ibkR1 LYS 68 HG3 -0.03 -0.03 0.05 -0.04 1.46 1.42 1ibkR1 LYS 68 HD2 -0.02 -0.01 0.02 -0.04 1.69 1.64 1ibkR1 LYS 68 HD3 -0.01 0.00 0.00 -0.04 1.68 1.63 1ibkR1 LYS 68 HE2 -0.03 -0.00 -0.02 -0.04 2.99 2.90 1ibkR1 LYS 68 HE3 -0.02 -0.01 -0.00 -0.04 2.99 2.92 1ibkR1 THR 69 H -0.02 0.77 0.02 -0.55 8.28 8.51 1ibkR1 THR 69 HA 0.03 -0.08 0.35 -0.75 4.39 3.94 1ibkR1 THR 69 HB -0.02 0.21 0.26 -0.04 4.32 4.73 1ibkR1 THR 69 HG23 0.05 -0.07 -0.41 -0.04 1.22 0.75 1ibkR1 ILE 70 H -0.04 0.73 -0.10 -0.55 8.25 8.30 1ibkR1 ILE 70 HA -0.02 -0.09 0.26 -0.75 4.18 3.58 1ibkR1 ILE 70 HB -0.06 0.17 0.04 -0.04 1.89 2.00 1ibkR1 ILE 70 HG12 -0.01 -0.06 -0.09 -0.04 1.49 1.30 1ibkR1 ILE 70 HG13 -0.05 0.09 -0.09 -0.04 1.21 1.12 1ibkR1 ILE 70 HG23 -0.07 -0.01 -0.22 -0.04 0.93 0.59 1ibkR1 ILE 70 HD13 -0.03 -0.01 -0.17 -0.04 0.88 0.63 1ibkR1 LYS 71 H -0.06 0.54 -0.22 -0.55 8.42 8.12 1ibkR1 LYS 71 HA -0.19 -0.01 0.36 -0.75 4.32 3.72 1ibkR1 LYS 71 HB2 -0.06 0.19 0.19 -0.04 1.87 2.14 1ibkR1 LYS 71 HB3 -0.08 -0.08 0.05 -0.04 1.79 1.63 1ibkR1 LYS 71 HG2 -0.12 -0.05 0.04 -0.04 1.46 1.29 1ibkR1 LYS 71 HG3 -0.08 0.20 0.09 -0.04 1.46 1.63 1ibkR1 LYS 71 HD2 -0.04 -0.01 0.00 -0.04 1.69 1.60 1ibkR1 LYS 71 HD3 -0.04 -0.05 0.01 -0.04 1.68 1.56 1ibkR1 LYS 71 HE2 -0.04 -0.03 -0.02 -0.04 2.99 2.87 1ibkR1 LYS 71 HE3 -0.04 0.03 -0.09 -0.04 2.99 2.85 1ibkR1 ARG 72 H -0.04 0.53 -0.21 -0.55 8.46 8.19 1ibkR1 ARG 72 HA -0.06 -0.02 0.44 -0.75 4.34 3.94 1ibkR1 ARG 72 HB2 0.01 0.20 0.26 -0.04 1.90 2.33 1ibkR1 ARG 72 HB3 -0.17 -0.05 0.04 -0.04 1.80 1.58 1ibkR1 ARG 72 HG2 -0.15 -0.06 0.05 -0.04 1.67 1.47 1ibkR1 ARG 72 HG3 -0.07 0.11 0.07 -0.04 1.67 1.73 1ibkR1 ARG 72 HD2 -0.03 0.01 0.03 -0.04 3.22 3.19 1ibkR1 ARG 72 HD3 -0.45 -0.04 0.05 -0.04 3.22 2.73 1ibkR1 ALA 73 H 0.03 0.39 0.01 -0.55 8.40 8.28 1ibkR1 ALA 73 HA 0.09 0.06 0.35 -0.75 4.34 4.09 1ibkR1 ALA 73 HB3 0.03 0.01 -0.05 -0.04 1.41 1.36 1ibkR1 ARG 74 H -0.09 0.66 -0.21 -0.55 8.46 8.27 1ibkR1 ARG 74 HA -0.02 0.11 0.33 -0.75 4.34 4.01 1ibkR1 ARG 74 HB2 -0.42 0.19 0.14 -0.04 1.90 1.77 1ibkR1 ARG 74 HB3 -1.41 -0.09 -0.07 -0.04 1.80 0.20 1ibkR1 ARG 74 HG2 -0.35 0.19 -0.35 -0.04 1.67 1.11 1ibkR1 ARG 74 HG3 -0.24 -0.01 -0.11 -0.04 1.67 1.27 1ibkR1 ARG 74 HD2 -0.48 -0.08 -0.07 -0.04 3.22 2.55 1ibkR1 ARG 74 HD3 -1.29 -0.12 -0.04 -0.04 3.22 1.73 1ibkR1 ILE 75 H -0.01 0.51 -0.14 -0.55 8.25 8.06 1ibkR1 ILE 75 HA 0.26 -0.03 0.42 -0.75 4.18 4.07 1ibkR1 ILE 75 HB 0.02 0.14 0.23 -0.04 1.89 2.24 1ibkR1 ILE 75 HG12 0.19 -0.08 0.08 -0.04 1.49 1.63 1ibkR1 ILE 75 HG13 0.03 0.31 0.17 -0.04 1.21 1.67 1ibkR1 ILE 75 HG23 0.05 -0.04 -0.03 -0.04 0.93 0.86 1ibkR1 ILE 75 HD13 0.02 -0.04 0.01 -0.04 0.88 0.83 1ibkR1 LEU 76 H 0.06 0.55 -0.07 -0.55 8.37 8.35 1ibkR1 LEU 76 HA 0.05 0.04 0.61 -0.75 4.35 4.31 1ibkR1 LEU 76 HB2 0.08 0.02 0.18 -0.04 1.64 1.88 1ibkR1 LEU 76 HB3 0.07 -0.07 0.24 -0.04 1.64 1.84 1ibkR1 LEU 76 HG 0.02 0.12 0.01 -0.04 1.64 1.76 1ibkR1 LEU 76 HD13 0.17 -0.01 0.03 -0.04 0.93 1.08 1ibkR1 LEU 76 HD23 0.02 -0.01 -0.01 -0.04 0.89 0.85 1ibkR1 GLY 77 H 0.12 0.40 -0.83 -0.55 8.43 7.58 1ibkR1 GLY 77 HA2 0.12 0.05 0.31 -0.51 4.01 3.98 1ibkR1 GLY 77 HA3 0.06 -0.06 0.34 -0.51 4.01 3.84 1ibkR1 LEU 78 H 0.07 0.41 -0.55 -0.55 8.37 7.76 1ibkR1 LEU 78 HA 0.04 0.10 0.57 -0.75 4.35 4.30 1ibkR1 LEU 78 HB2 0.05 -0.09 -0.06 -0.04 1.64 1.51 1ibkR1 LEU 78 HB3 0.04 -0.13 0.03 -0.04 1.64 1.53 1ibkR1 LEU 78 HG 0.07 0.10 -0.03 -0.04 1.64 1.74 1ibkR1 LEU 78 HD13 0.07 -0.02 0.10 -0.04 0.93 1.04 1ibkR1 LEU 78 HD23 0.04 -0.02 -0.10 -0.04 0.89 0.77 1ibkR1 LEU 79 H 0.06 0.24 -0.35 -0.55 8.37 7.77 1ibkR1 LEU 79 HA 0.04 0.21 0.79 -0.75 4.35 4.64 1ibkR1 LEU 79 HB2 -0.03 -0.05 -0.13 -0.04 1.64 1.38 1ibkR1 LEU 79 HB3 -0.01 0.12 -0.03 -0.04 1.64 1.68 1ibkR1 LEU 79 HG 0.02 -0.15 -0.46 -0.04 1.64 1.00 1ibkR1 LEU 79 HD13 0.00 -0.01 -0.16 -0.04 0.93 0.72 1ibkR1 LEU 79 HD23 0.01 0.10 -0.03 -0.04 0.89 0.93 1ibkR1 PRO 80 HA 0.22 0.11 0.48 -0.51 4.44 4.73 1ibkR1 PRO 80 HB2 0.09 -0.15 -0.14 -0.04 2.28 2.03 1ibkR1 PRO 80 HB3 0.07 0.08 0.00 -0.04 2.02 2.13 1ibkR1 PRO 80 HG2 0.04 0.01 -0.14 -0.04 2.03 1.90 1ibkR1 PRO 80 HG3 0.03 0.06 -0.11 -0.04 2.03 1.98 1ibkR1 PRO 80 HD2 0.02 0.11 0.13 -0.04 3.68 3.90 1ibkR1 PRO 80 HD3 0.04 0.17 0.10 -0.04 3.65 3.92 1ibkR1 PHE 81 H 0.36 0.07 0.21 -0.55 8.34 8.43 1ibkR1 PHE 81 HA 0.01 0.23 0.74 -0.75 4.62 4.84 1ibkR1 PHE 81 HB2 0.00 -0.02 0.11 -0.04 3.15 3.19 1ibkR1 PHE 81 HB3 0.00 -0.02 0.03 -0.04 3.06 3.04 1ibkR1 PHE 81 HD2 0.00 -0.08 -0.08 -0.04 7.28 7.09 1ibkR1 PHE 81 HE2 0.00 0.14 -0.07 -0.04 7.38 7.42 1ibkR1 PHE 81 HZ 0.00 0.01 -0.19 -0.04 7.32 7.10 1ibkR1 THR 82 H 0.16 0.09 0.15 -0.55 8.28 8.13 1ibkR1 THR 82 HA 0.06 -0.16 0.60 -0.75 4.39 4.13 1ibkR1 THR 82 HB 0.08 0.16 -0.22 -0.04 4.32 4.30 1ibkR1 THR 82 HG23 0.05 -0.01 -0.08 -0.04 1.22 1.15 1ibkR1 GLU 83 H 0.03 0.01 0.28 -0.55 8.60 8.37 1ibkR1 GLU 83 HA 0.03 0.19 0.88 -0.75 4.29 4.64 1ibkR1 GLU 83 HB2 0.02 0.03 -0.09 -0.04 2.09 2.01 1ibkR1 GLU 83 HB3 0.02 0.12 0.03 -0.04 1.99 2.12 1ibkR1 GLU 83 HG2 0.04 -0.25 -0.30 -0.04 2.34 1.79 1ibkR1 GLU 83 HG3 0.02 0.15 -0.22 -0.04 2.34 2.25 1ibkR1 LYS 84 H 0.01 0.10 0.15 -0.55 8.42 8.13 1ibkR1 LYS 84 HA 0.01 0.11 0.62 -0.75 4.32 4.31 1ibkR1 LYS 84 HB2 0.01 -0.01 0.06 -0.04 1.87 1.88 1ibkR1 LYS 84 HB3 0.01 0.03 0.03 -0.04 1.79 1.81 1ibkR1 LYS 84 HG2 0.01 0.03 -0.02 -0.04 1.46 1.44 1ibkR1 LYS 84 HG3 0.01 -0.02 0.01 -0.04 1.46 1.41 1ibkR1 LYS 84 HD2 0.00 -0.00 -0.00 -0.04 1.69 1.65 1ibkR1 LYS 84 HD3 0.00 0.02 -0.00 -0.04 1.68 1.66 1ibkR1 LYS 84 HE2 0.00 0.00 -0.01 -0.04 2.99 2.94 1ibkR1 LYS 84 HE3 0.00 0.00 -0.01 -0.04 2.99 2.95 1ibkR1 LEU 85 H 0.01 0.12 0.12 -0.55 8.37 8.07 1ibkR1 LEU 85 HA 0.01 0.23 1.06 -0.75 4.35 4.89 1ibkR1 LEU 85 HB2 0.01 0.02 0.03 -0.04 1.64 1.66 1ibkR1 LEU 85 HB3 0.01 -0.06 0.17 -0.04 1.64 1.72 1ibkR1 LEU 85 HG 0.00 0.06 -0.27 -0.04 1.64 1.39 1ibkR1 LEU 85 HD13 0.00 0.01 -0.02 -0.04 0.93 0.87 1ibkR1 LEU 85 HD23 0.00 -0.03 -0.03 -0.04 0.89 0.80 1ibkR1 VAL 86 H 0.00 0.17 0.13 -0.55 8.24 7.99 1ibkR1 VAL 86 HA 0.00 0.03 0.38 -0.75 4.13 3.79 1ibkR1 VAL 86 HB 0.00 0.00 0.04 -0.04 2.12 2.13 1ibkR1 VAL 86 HG13 0.00 -0.00 -0.00 -0.04 0.97 0.92 1ibkR1 VAL 86 HG23 0.00 0.02 0.03 -0.04 0.95 0.96 1ibkR1 ARG 87 H 0.00 0.04 0.17 -0.55 8.46 8.12 1ibkR1 ARG 87 HA 0.00 0.01 0.32 -0.75 4.34 3.92 1ibkR1 ARG 87 HB2 0.00 0.29 0.34 -0.04 1.90 2.49 1ibkR1 ARG 87 HB3 0.00 -0.16 0.22 -0.04 1.80 1.82 1ibkR1 ARG 87 HG2 -0.00 -0.06 -0.49 -0.04 1.67 1.08 1ibkR1 ARG 87 HG3 -0.00 0.01 -0.06 -0.04 1.67 1.58 1ibkR1 ARG 87 HD2 -0.00 0.02 0.03 -0.04 3.22 3.23 1ibkR1 ARG 87 HD3 -0.00 -0.04 0.01 -0.04 3.22 3.15 1ibkR1 LYS 88 H 0.00 0.07 0.06 -0.55 8.42 8.00 1ibkR1 LYS 88 HA 0.00 0.03 0.18 -0.75 4.32 3.78 1ibkR1 LYS 88 HB2 0.00 0.09 -0.38 -0.04 1.87 1.53 1ibkR1 LYS 88 HB3 0.00 0.14 0.36 -0.04 1.79 2.26 1ibkR1 LYS 88 HG2 0.00 -0.05 0.05 -0.04 1.46 1.43 1ibkR1 LYS 88 HG3 0.00 -0.03 0.00 -0.04 1.46 1.40 1ibkR1 LYS 88 HD2 0.00 -0.04 0.01 -0.04 1.69 1.62 1ibkR1 LYS 88 HD3 0.00 0.05 0.01 -0.04 1.68 1.69 1ibkR1 LYS 88 HE2 0.00 0.10 0.07 -0.04 2.99 3.12 1ibkR1 LYS 88 HE3 0.00 -0.05 0.03 -0.04 2.99 2.94