============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. PHE 7 1.000 5.782 -7.697 3.728 -99.200 -91.000 PHE 11 1.000 2.446 -9.404 2.038 -99.200 -91.000 TYR 13 0.840 8.417 -8.085 -2.766 -99.200 -91.000 TYR 21 0.840 2.454 2.523 -7.128 -99.200 -91.000 TRP 34 1.040 -11.864 -5.900 5.986 -99.200 -91.000 TRP6 34 1.020 -10.786 -4.532 4.411 -99.200 -91.000 TYR 67 0.840 5.784 -3.461 4.890 -99.200 -91.000 TYR 69 0.840 0.730 -9.010 -0.848 -99.200 -91.000 TYR 74 0.840 -10.327 -5.372 -2.477 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ri9A10 GLU 7 H -0.01 0.15 0.16 -0.55 8.60 8.36 1ri9A10 GLU 7 HA -0.00 0.06 0.21 -0.75 4.29 3.80 1ri9A10 GLU 7 HB2 -0.01 0.11 0.13 -0.04 2.09 2.28 1ri9A10 GLU 7 HB3 -0.01 -0.21 0.12 -0.04 1.99 1.85 1ri9A10 GLU 7 HG2 -0.01 0.06 0.10 -0.04 2.34 2.45 1ri9A10 GLU 7 HG3 -0.01 0.09 0.08 -0.04 2.34 2.46 1ri9A10 LYS 8 H -0.00 0.25 0.14 -0.55 8.42 8.25 1ri9A10 LYS 8 HA 0.01 0.10 0.45 -0.75 4.32 4.12 1ri9A10 LYS 8 HB2 0.00 0.02 0.13 -0.04 1.87 1.98 1ri9A10 LYS 8 HB3 0.00 0.06 0.09 -0.04 1.79 1.91 1ri9A10 LYS 8 HG2 0.00 0.04 0.06 -0.04 1.46 1.52 1ri9A10 LYS 8 HG3 0.00 -0.05 0.05 -0.04 1.46 1.42 1ri9A10 LYS 8 HD2 0.00 0.02 0.03 -0.04 1.69 1.71 1ri9A10 LYS 8 HD3 0.00 0.04 0.02 -0.04 1.68 1.70 1ri9A10 LYS 8 HE2 -0.00 -0.04 0.05 -0.04 2.99 2.96 1ri9A10 LYS 8 HE3 -0.00 0.04 0.02 -0.04 2.99 3.01 1ri9A10 GLU 9 H 0.00 0.02 -0.50 -0.55 8.60 7.57 1ri9A10 GLU 9 HA 0.01 0.14 0.54 -0.75 4.29 4.23 1ri9A10 GLU 9 HB2 -0.01 -0.02 0.04 -0.04 2.09 2.06 1ri9A10 GLU 9 HB3 0.00 0.13 -0.19 -0.04 1.99 1.89 1ri9A10 GLU 9 HG2 -0.02 0.01 -0.09 -0.04 2.34 2.20 1ri9A10 GLU 9 HG3 -0.00 -0.00 -0.01 -0.04 2.34 2.28 1ri9A10 GLU 10 H 0.00 0.16 -0.08 -0.55 8.60 8.14 1ri9A10 GLU 10 HA -0.04 0.06 0.55 -0.75 4.29 4.10 1ri9A10 GLU 10 HB2 -0.03 0.10 0.14 -0.04 2.09 2.26 1ri9A10 GLU 10 HB3 -0.01 0.08 0.19 -0.04 1.99 2.20 1ri9A10 GLU 10 HG2 -0.03 0.01 -0.12 -0.04 2.34 2.16 1ri9A10 GLU 10 HG3 -0.04 -0.09 0.00 -0.04 2.34 2.16 1ri9A10 LYS 11 H 0.02 0.44 -0.12 -0.55 8.42 8.20 1ri9A10 LYS 11 HA 0.03 0.08 0.37 -0.75 4.32 4.04 1ri9A10 LYS 11 HB2 0.01 -0.00 0.11 -0.04 1.87 1.95 1ri9A10 LYS 11 HB3 0.01 0.04 -0.04 -0.04 1.79 1.76 1ri9A10 LYS 11 HG2 0.01 -0.02 -0.01 -0.04 1.46 1.39 1ri9A10 LYS 11 HG3 0.00 -0.01 -0.03 -0.04 1.46 1.38 1ri9A10 LYS 11 HD2 0.00 0.01 -0.02 -0.04 1.69 1.64 1ri9A10 LYS 11 HD3 0.01 0.01 -0.00 -0.04 1.68 1.66 1ri9A10 LYS 11 HE2 0.00 0.00 -0.04 -0.04 2.99 2.91 1ri9A10 LYS 11 HE3 0.00 -0.03 -0.07 -0.04 2.99 2.85 1ri9A10 ASP 12 H 0.03 0.25 -0.49 -0.55 8.40 7.65 1ri9A10 ASP 12 HA 0.04 0.04 0.41 -0.75 4.63 4.36 1ri9A10 ASP 12 HB2 0.03 0.03 0.16 -0.04 2.71 2.90 1ri9A10 ASP 12 HB3 0.04 0.19 0.21 -0.04 2.70 3.10 1ri9A10 PHE 13 H 0.11 0.32 -0.26 -0.55 8.34 7.96 1ri9A10 PHE 13 HA -0.19 0.07 0.44 -0.75 4.62 4.19 1ri9A10 PHE 13 HB2 -0.41 -0.04 0.14 -0.04 3.15 2.79 1ri9A10 PHE 13 HB3 -0.28 0.12 0.28 -0.04 3.06 3.14 1ri9A10 PHE 13 HD2 -1.14 0.04 -0.04 -0.04 7.28 6.10 1ri9A10 PHE 13 HE2 -0.34 0.01 -0.07 -0.04 7.38 6.93 1ri9A10 PHE 13 HZ 0.04 0.01 -0.05 -0.04 7.32 7.27 1ri9A10 ARG 14 H 0.15 0.76 0.00 -0.55 8.46 8.83 1ri9A10 ARG 14 HA -0.44 0.09 0.15 -0.75 4.34 3.39 1ri9A10 ARG 14 HB2 0.06 -0.02 0.01 -0.04 1.90 1.90 1ri9A10 ARG 14 HB3 0.03 0.03 0.07 -0.04 1.80 1.89 1ri9A10 ARG 14 HG2 -0.02 0.03 -0.39 -0.04 1.67 1.25 1ri9A10 ARG 14 HG3 -0.05 0.01 -0.14 -0.04 1.67 1.45 1ri9A10 ARG 14 HD2 -0.02 0.02 -0.07 -0.04 3.22 3.11 1ri9A10 ARG 14 HD3 -0.00 -0.05 -0.08 -0.04 3.22 3.05 1ri9A10 LYS 15 H -0.01 0.32 -0.70 -0.55 8.42 7.48 1ri9A10 LYS 15 HA -0.00 0.00 0.35 -0.75 4.32 3.92 1ri9A10 LYS 15 HB2 0.02 -0.05 0.09 -0.04 1.87 1.88 1ri9A10 LYS 15 HB3 0.03 0.22 0.22 -0.04 1.79 2.22 1ri9A10 LYS 15 HG2 0.02 -0.01 -0.33 -0.04 1.46 1.10 1ri9A10 LYS 15 HG3 0.02 -0.07 -0.02 -0.04 1.46 1.36 1ri9A10 LYS 15 HD2 0.05 -0.05 0.05 -0.04 1.69 1.69 1ri9A10 LYS 15 HD3 0.07 0.04 0.11 -0.04 1.68 1.86 1ri9A10 LYS 15 HE2 0.06 -0.04 -0.02 -0.04 2.99 2.95 1ri9A10 LYS 15 HE3 0.04 -0.00 -0.18 -0.04 2.99 2.81 1ri9A10 LYS 16 H 0.08 0.37 -0.07 -0.55 8.42 8.25 1ri9A10 LYS 16 HA 0.03 0.11 0.68 -0.75 4.32 4.38 1ri9A10 LYS 16 HB2 0.11 0.02 0.10 -0.04 1.87 2.06 1ri9A10 LYS 16 HB3 0.22 0.03 0.05 -0.04 1.79 2.06 1ri9A10 LYS 16 HG2 0.07 -0.08 0.00 -0.04 1.46 1.41 1ri9A10 LYS 16 HG3 -0.00 -0.01 0.08 -0.04 1.46 1.48 1ri9A10 LYS 16 HD2 0.03 0.07 0.04 -0.04 1.69 1.78 1ri9A10 LYS 16 HD3 0.05 -0.02 0.00 -0.04 1.68 1.67 1ri9A10 LYS 16 HE2 0.02 -0.03 0.01 -0.04 2.99 2.94 1ri9A10 LYS 16 HE3 -0.00 -0.03 0.03 -0.04 2.99 2.95 1ri9A10 PHE 17 H 0.11 0.82 -0.04 -0.55 8.34 8.69 1ri9A10 PHE 17 HA -0.03 0.05 0.54 -0.75 4.62 4.43 1ri9A10 PHE 17 HB2 -1.53 0.23 -0.26 -0.04 3.15 1.55 1ri9A10 PHE 17 HB3 -0.90 -0.07 0.14 -0.04 3.06 2.18 1ri9A10 PHE 17 HD2 -0.13 0.05 0.04 -0.04 7.28 7.19 1ri9A10 PHE 17 HE2 -0.82 -0.01 -0.08 -0.04 7.38 6.43 1ri9A10 PHE 17 HZ -0.78 -0.01 -0.13 -0.04 7.32 6.36 1ri9A10 LYS 18 H -0.01 0.20 -1.15 -0.55 8.42 6.90 1ri9A10 LYS 18 HA -0.03 0.14 0.23 -0.75 4.32 3.91 1ri9A10 LYS 18 HB2 -0.01 0.13 0.05 -0.04 1.87 2.01 1ri9A10 LYS 18 HB3 0.01 -0.10 -0.01 -0.04 1.79 1.65 1ri9A10 LYS 18 HG2 -0.01 0.06 0.07 -0.04 1.46 1.54 1ri9A10 LYS 18 HG3 -0.00 -0.03 0.07 -0.04 1.46 1.45 1ri9A10 LYS 18 HD2 -0.00 -0.05 0.04 -0.04 1.69 1.63 1ri9A10 LYS 18 HD3 0.00 -0.03 0.11 -0.04 1.68 1.72 1ri9A10 LYS 18 HE2 -0.02 0.06 0.01 -0.04 2.99 3.00 1ri9A10 LYS 18 HE3 -0.01 -0.04 0.01 -0.04 2.99 2.91 1ri9A10 TYR 19 H 0.11 -0.02 -2.49 -0.55 8.29 5.34 1ri9A10 TYR 19 HA 0.01 -0.07 0.36 -0.75 4.56 4.11 1ri9A10 TYR 19 HB2 0.05 -0.06 0.00 -0.04 3.06 3.02 1ri9A10 TYR 19 HB3 0.07 0.11 0.17 -0.04 2.98 3.30 1ri9A10 TYR 19 HD2 0.20 0.02 -0.13 -0.04 7.15 7.20 1ri9A10 TYR 19 HE2 0.16 -0.01 -0.20 -0.04 6.85 6.76 1ri9A10 ASP 20 H 0.06 0.13 0.18 -0.55 8.40 8.22 1ri9A10 ASP 20 HA -0.28 0.14 0.81 -0.75 4.63 4.55 1ri9A10 ASP 20 HB2 -0.06 0.06 0.08 -0.04 2.71 2.76 1ri9A10 ASP 20 HB3 -0.02 -0.03 0.25 -0.04 2.70 2.86 1ri9A10 GLY 21 H -0.70 0.31 0.10 -0.55 8.43 7.60 1ri9A10 GLY 21 HA2 0.01 0.17 0.63 -0.51 4.01 4.31 1ri9A10 GLY 21 HA3 0.09 0.02 0.20 -0.51 4.01 3.81 1ri9A10 GLU 22 H 0.16 0.18 0.05 -0.55 8.60 8.44 1ri9A10 GLU 22 HA 0.03 0.19 0.85 -0.75 4.29 4.61 1ri9A10 GLU 22 HB2 0.06 -0.01 0.06 -0.04 2.09 2.17 1ri9A10 GLU 22 HB3 0.08 -0.00 0.14 -0.04 1.99 2.16 1ri9A10 GLU 22 HG2 0.02 0.04 -0.02 -0.04 2.34 2.34 1ri9A10 GLU 22 HG3 0.03 -0.00 -0.03 -0.04 2.34 2.30 1ri9A10 ILE 23 H 0.05 0.28 -0.00 -0.55 8.25 8.02 1ri9A10 ILE 23 HA 0.20 -0.02 0.42 -0.75 4.18 4.03 1ri9A10 ILE 23 HB 0.05 0.06 0.10 -0.04 1.89 2.07 1ri9A10 ILE 23 HG12 0.33 -0.03 -0.08 -0.04 1.49 1.67 1ri9A10 ILE 23 HG13 0.38 -0.01 -0.06 -0.04 1.21 1.47 1ri9A10 ILE 23 HG23 0.15 -0.01 -0.08 -0.04 0.93 0.95 1ri9A10 ILE 23 HD13 -0.30 0.02 -0.05 -0.04 0.88 0.50 1ri9A10 ARG 24 H 0.11 0.18 0.17 -0.55 8.46 8.37 1ri9A10 ARG 24 HA 0.03 0.06 0.57 -0.75 4.34 4.25 1ri9A10 ARG 24 HB2 0.05 0.04 -0.40 -0.04 1.90 1.55 1ri9A10 ARG 24 HB3 0.06 -0.01 -0.01 -0.04 1.80 1.80 1ri9A10 ARG 24 HG2 0.02 -0.02 -0.00 -0.04 1.67 1.63 1ri9A10 ARG 24 HG3 0.03 -0.01 -0.08 -0.04 1.67 1.57 1ri9A10 ARG 24 HD2 0.04 -0.05 -0.28 -0.04 3.22 2.89 1ri9A10 ARG 24 HD3 0.02 0.13 -0.63 -0.04 3.22 2.70 1ri9A10 VAL 25 H -0.02 0.14 -0.01 -0.55 8.24 7.80 1ri9A10 VAL 25 HA -0.09 0.28 0.51 -0.75 4.13 4.08 1ri9A10 VAL 25 HB -0.06 0.00 0.12 -0.04 2.12 2.15 1ri9A10 VAL 25 HG13 -0.11 0.04 -0.11 -0.04 0.97 0.76 1ri9A10 VAL 25 HG23 -0.10 -0.01 -0.21 -0.04 0.95 0.59 1ri9A10 LEU 26 H -0.02 0.27 0.36 -0.55 8.37 8.43 1ri9A10 LEU 26 HA 0.05 0.14 0.74 -0.75 4.35 4.53 1ri9A10 LEU 26 HB2 0.12 0.10 0.09 -0.04 1.64 1.92 1ri9A10 LEU 26 HB3 0.27 -0.01 0.09 -0.04 1.64 1.95 1ri9A10 LEU 26 HG 0.07 -0.00 0.00 -0.04 1.64 1.67 1ri9A10 LEU 26 HD13 0.09 -0.01 -0.01 -0.04 0.93 0.96 1ri9A10 LEU 26 HD23 0.07 0.00 0.04 -0.04 0.89 0.96 1ri9A10 TYR 27 H -0.05 0.20 0.08 -0.55 8.29 7.96 1ri9A10 TYR 27 HA 0.01 0.20 0.86 -0.75 4.56 4.87 1ri9A10 TYR 27 HB2 0.01 0.03 0.02 -0.04 3.06 3.08 1ri9A10 TYR 27 HB3 0.02 0.00 -0.07 -0.04 2.98 2.89 1ri9A10 TYR 27 HD2 0.02 -0.03 0.03 -0.04 7.15 7.13 1ri9A10 TYR 27 HE2 0.03 -0.04 0.04 -0.04 6.85 6.84 1ri9A10 SER 28 H -0.01 0.23 -0.06 -0.55 8.46 8.07 1ri9A10 SER 28 HA -0.15 -0.31 0.75 -0.75 4.49 4.02 1ri9A10 SER 28 HB2 -0.07 -0.07 0.12 -0.04 3.95 3.89 1ri9A10 SER 28 HB3 -0.02 0.04 0.14 -0.04 3.93 4.04 1ri9A10 THR 29 H -0.06 0.08 0.27 -0.55 8.28 8.01 1ri9A10 THR 29 HA 0.06 0.12 0.65 -0.75 4.39 4.47 1ri9A10 THR 29 HB 0.14 0.09 -0.01 -0.04 4.32 4.50 1ri9A10 THR 29 HG23 0.06 -0.01 -0.27 -0.04 1.22 0.95 1ri9A10 LYS 30 H 0.04 0.14 0.15 -0.55 8.42 8.20 1ri9A10 LYS 30 HA 0.02 0.03 1.04 -0.75 4.32 4.66 1ri9A10 LYS 30 HB2 0.03 -0.04 0.05 -0.04 1.87 1.88 1ri9A10 LYS 30 HB3 0.02 0.10 0.02 -0.04 1.79 1.89 1ri9A10 LYS 30 HG2 0.02 0.05 -0.22 -0.04 1.46 1.26 1ri9A10 LYS 30 HG3 0.03 -0.01 0.00 -0.04 1.46 1.44 1ri9A10 LYS 30 HD2 0.02 0.03 -0.05 -0.04 1.69 1.65 1ri9A10 LYS 30 HD3 0.01 0.01 -0.05 -0.04 1.68 1.60 1ri9A10 LYS 30 HE2 0.01 -0.00 -0.02 -0.04 2.99 2.94 1ri9A10 LYS 30 HE3 0.02 0.00 -0.01 -0.04 2.99 2.97 1ri9A10 VAL 31 H 0.04 0.41 0.48 -0.55 8.24 8.62 1ri9A10 VAL 31 HA 0.08 -0.10 0.55 -0.75 4.13 3.90 1ri9A10 VAL 31 HB 0.07 -0.18 0.21 -0.04 2.12 2.17 1ri9A10 VAL 31 HG13 0.14 0.02 -0.01 -0.04 0.97 1.08 1ri9A10 VAL 31 HG23 0.06 0.00 -0.16 -0.04 0.95 0.81 1ri9A10 THR 32 H 0.08 0.06 0.15 -0.55 8.28 8.02 1ri9A10 THR 32 HA 0.04 0.29 0.71 -0.75 4.39 4.68 1ri9A10 THR 32 HB 0.05 0.10 0.02 -0.04 4.32 4.45 1ri9A10 THR 32 HG23 0.06 -0.08 -0.20 -0.04 1.22 0.96 1ri9A10 THR 33 H 0.03 0.20 0.14 -0.55 8.28 8.10 1ri9A10 THR 33 HA 0.03 0.18 0.31 -0.75 4.39 4.16 1ri9A10 THR 33 HB 0.02 0.03 0.05 -0.04 4.32 4.39 1ri9A10 THR 33 HG23 0.02 -0.00 -0.09 -0.04 1.22 1.10 1ri9A10 SER 34 H 0.03 -0.01 -0.11 -0.55 8.46 7.83 1ri9A10 SER 34 HA 0.01 0.23 0.62 -0.75 4.49 4.59 1ri9A10 SER 34 HB2 0.02 0.01 0.05 -0.04 3.95 3.99 1ri9A10 SER 34 HB3 0.03 -0.05 0.04 -0.04 3.93 3.91 1ri9A10 ILE 35 H 0.05 0.03 -0.99 -0.55 8.25 6.78 1ri9A10 ILE 35 HA 0.17 0.03 0.31 -0.75 4.18 3.93 1ri9A10 ILE 35 HB 0.10 0.06 -0.03 -0.04 1.89 1.98 1ri9A10 ILE 35 HG12 0.25 0.09 -0.42 -0.04 1.49 1.36 1ri9A10 ILE 35 HG13 0.15 -0.30 -0.02 -0.04 1.21 1.01 1ri9A10 ILE 35 HG23 0.14 0.07 -0.46 -0.04 0.93 0.63 1ri9A10 ILE 35 HD13 0.32 -0.04 0.04 -0.04 0.88 1.16 1ri9A10 THR 36 H -0.00 0.18 0.12 -0.55 8.28 8.03 1ri9A10 THR 36 HA -0.64 -0.07 0.53 -0.75 4.39 3.46 1ri9A10 THR 36 HB -2.89 -0.09 0.16 -0.04 4.32 1.46 1ri9A10 THR 36 HG23 -0.00 0.02 0.14 -0.04 1.22 1.34 1ri9A10 SER 37 H -0.47 -0.08 0.28 -0.55 8.46 7.65 1ri9A10 SER 37 HA 0.16 0.34 0.90 -0.75 4.49 5.14 1ri9A10 SER 37 HB2 0.07 0.03 0.09 -0.04 3.95 4.09 1ri9A10 SER 37 HB3 -0.08 0.08 0.05 -0.04 3.93 3.93 1ri9A10 LYS 38 H -0.53 -0.19 0.20 -0.55 8.42 7.35 1ri9A10 LYS 38 HA -0.25 0.27 0.87 -0.75 4.32 4.45 1ri9A10 LYS 38 HB2 -0.14 0.04 0.06 -0.04 1.87 1.80 1ri9A10 LYS 38 HB3 -0.18 -0.00 0.06 -0.04 1.79 1.63 1ri9A10 LYS 38 HG2 -0.29 -0.16 0.14 -0.04 1.46 1.11 1ri9A10 LYS 38 HG3 -0.24 0.04 -0.26 -0.04 1.46 0.97 1ri9A10 LYS 38 HD2 -0.11 -0.00 -0.02 -0.04 1.69 1.52 1ri9A10 LYS 38 HD3 -0.10 0.03 0.00 -0.04 1.68 1.57 1ri9A10 LYS 38 HE2 -0.09 0.03 0.02 -0.04 2.99 2.90 1ri9A10 LYS 38 HE3 -0.16 -0.04 0.05 -0.04 2.99 2.80 1ri9A10 LYS 39 H -0.66 -0.10 0.11 -0.55 8.42 7.22 1ri9A10 LYS 39 HA -0.30 0.07 0.49 -0.75 4.32 3.82 1ri9A10 LYS 39 HB2 -0.43 -0.05 0.16 -0.04 1.87 1.50 1ri9A10 LYS 39 HB3 -0.46 -0.00 0.01 -0.04 1.79 1.30 1ri9A10 LYS 39 HG2 -0.10 -0.01 -0.00 -0.04 1.46 1.30 1ri9A10 LYS 39 HG3 -0.10 0.03 0.00 -0.04 1.46 1.35 1ri9A10 LYS 39 HD2 -0.08 0.03 -0.01 -0.04 1.69 1.59 1ri9A10 LYS 39 HD3 -0.17 0.00 -0.06 -0.04 1.68 1.41 1ri9A10 LYS 39 HE2 -0.12 0.02 -0.00 -0.04 2.99 2.84 1ri9A10 LYS 39 HE3 -0.17 -0.04 0.03 -0.04 2.99 2.77 1ri9A10 TRP 40 H -0.02 0.21 0.18 -0.55 7.97 7.80 1ri9A10 TRP 40 HA 0.01 0.11 0.66 -0.75 4.62 4.65 1ri9A10 TRP 40 HB2 0.00 -0.01 -0.02 -0.04 3.23 3.16 1ri9A10 TRP 40 HB3 0.02 0.01 -0.14 -0.04 3.23 3.08 1ri9A10 TRP 40 HD1 -0.01 -0.06 -0.14 -0.04 7.22 6.97 1ri9A10 TRP 40 HE1 -0.02 0.14 -0.09 -0.04 10.20 10.19 1ri9A10 TRP 40 HE3 0.02 -0.33 0.15 -0.04 7.59 7.39 1ri9A10 TRP 40 HZ2 -0.03 -0.08 0.09 -0.04 7.44 7.38 1ri9A10 TRP 40 HZ3 0.03 -0.28 0.14 -0.04 7.13 6.98 1ri9A10 TRP 40 HH2 -0.02 -0.09 0.03 -0.04 7.19 7.07 1ri9A10 GLY 41 H 0.39 0.19 0.08 -0.55 8.43 8.54 1ri9A10 GLY 41 HA2 0.16 0.25 0.93 -0.51 4.01 4.83 1ri9A10 GLY 41 HA3 0.18 -0.02 0.29 -0.51 4.01 3.95 1ri9A10 THR 42 H 0.12 0.18 0.17 -0.55 8.28 8.20 1ri9A10 THR 42 HA 0.10 0.15 0.41 -0.75 4.39 4.30 1ri9A10 THR 42 HB 0.08 0.04 0.13 -0.04 4.32 4.53 1ri9A10 THR 42 HG23 0.09 0.00 0.08 -0.04 1.22 1.35 1ri9A10 ARG 43 H 0.17 -0.01 -0.23 -0.55 8.46 7.83 1ri9A10 ARG 43 HA 0.34 0.25 0.71 -0.75 4.34 4.88 1ri9A10 ARG 43 HB2 0.17 -0.06 0.04 -0.04 1.90 2.01 1ri9A10 ARG 43 HB3 0.39 -0.04 0.07 -0.04 1.80 2.18 1ri9A10 ARG 43 HG2 0.42 0.07 0.03 -0.04 1.67 2.15 1ri9A10 ARG 43 HG3 0.16 -0.01 -0.05 -0.04 1.67 1.73 1ri9A10 ARG 43 HD2 0.03 -0.05 -0.04 -0.04 3.22 3.11 1ri9A10 ARG 43 HD3 -0.07 0.05 -0.13 -0.04 3.22 3.03 1ri9A10 ASP 44 H 0.22 0.33 -0.66 -0.55 8.40 7.75 1ri9A10 ASP 44 HA 0.33 0.21 0.94 -0.75 4.63 5.35 1ri9A10 ASP 44 HB2 0.30 -0.22 0.13 -0.04 2.71 2.88 1ri9A10 ASP 44 HB3 0.44 0.12 0.04 -0.04 2.70 3.25 1ri9A10 LEU 45 H 0.26 0.29 0.26 -0.55 8.37 8.63 1ri9A10 LEU 45 HA -0.06 0.22 0.80 -0.75 4.35 4.56 1ri9A10 LEU 45 HB2 0.08 -0.02 -0.04 -0.04 1.64 1.62 1ri9A10 LEU 45 HB3 0.01 -0.04 -0.02 -0.04 1.64 1.55 1ri9A10 LEU 45 HG -0.12 -0.06 -0.05 -0.04 1.64 1.37 1ri9A10 LEU 45 HD13 -0.05 0.02 -0.29 -0.04 0.93 0.57 1ri9A10 LEU 45 HD23 -0.05 -0.01 -0.20 -0.04 0.89 0.60 1ri9A10 GLN 46 H -0.34 0.14 0.06 -0.55 8.47 7.78 1ri9A10 GLN 46 HA -2.27 0.24 0.58 -0.75 4.36 2.15 1ri9A10 GLN 46 HB2 -0.60 0.02 0.03 -0.04 2.15 1.55 1ri9A10 GLN 46 HB3 -0.40 -0.06 0.08 -0.04 2.02 1.60 1ri9A10 GLN 46 HG2 -0.36 -0.06 0.11 -0.04 2.40 2.05 1ri9A10 GLN 46 HG3 -0.88 0.13 0.09 -0.04 2.39 1.70 1ri9A10 GLN 46 HE21 -0.67 0.05 -0.04 -0.04 6.97 6.27 1ri9A10 GLN 46 HE22 -0.15 -0.03 -0.03 -0.04 7.69 7.45 1ri9A10 VAL 47 H -0.42 0.01 -0.94 -0.55 8.24 6.34 1ri9A10 VAL 47 HA -0.10 0.01 0.34 -0.75 4.13 3.62 1ri9A10 VAL 47 HB 0.07 0.01 -0.00 -0.04 2.12 2.15 1ri9A10 VAL 47 HG13 -0.03 -0.04 -0.11 -0.04 0.97 0.75 1ri9A10 VAL 47 HG23 0.27 0.04 -0.14 -0.04 0.95 1.07 1ri9A10 LYS 48 H 0.06 0.01 0.11 -0.55 8.42 8.05 1ri9A10 LYS 48 HA 0.28 0.35 0.88 -0.75 4.32 5.08 1ri9A10 LYS 48 HB2 0.05 -0.10 0.02 -0.04 1.87 1.81 1ri9A10 LYS 48 HB3 0.08 0.06 -0.10 -0.04 1.79 1.78 1ri9A10 LYS 48 HG2 0.08 -0.05 -0.00 -0.04 1.46 1.44 1ri9A10 LYS 48 HG3 0.17 0.06 0.09 -0.04 1.46 1.74 1ri9A10 LYS 48 HD2 0.12 -0.03 -0.03 -0.04 1.69 1.71 1ri9A10 LYS 48 HD3 0.16 0.23 -0.33 -0.04 1.68 1.70 1ri9A10 LYS 48 HE2 -0.04 -0.01 -0.06 -0.04 2.99 2.84 1ri9A10 LYS 48 HE3 0.02 -0.07 -0.04 -0.04 2.99 2.86 1ri9A10 PRO 49 HA 0.09 0.05 0.49 -0.51 4.44 4.55 1ri9A10 PRO 49 HB2 0.04 0.01 0.16 -0.04 2.28 2.44 1ri9A10 PRO 49 HB3 0.04 -0.07 -0.17 -0.04 2.02 1.77 1ri9A10 PRO 49 HG2 0.04 -0.00 0.10 -0.04 2.03 2.13 1ri9A10 PRO 49 HG3 0.02 0.05 -0.06 -0.04 2.03 2.00 1ri9A10 PRO 49 HD2 0.10 0.07 0.15 -0.04 3.68 3.95 1ri9A10 PRO 49 HD3 0.16 0.23 0.10 -0.04 3.65 4.10 1ri9A10 GLY 50 H 0.06 0.27 -0.17 -0.55 8.43 8.05 1ri9A10 GLY 50 HA2 0.04 -0.00 0.09 -0.51 4.01 3.62 1ri9A10 GLY 50 HA3 0.03 0.13 0.64 -0.51 4.01 4.31 1ri9A10 GLU 51 H 0.05 0.10 -0.03 -0.55 8.60 8.17 1ri9A10 GLU 51 HA 0.02 0.21 0.82 -0.75 4.29 4.59 1ri9A10 GLU 51 HB2 0.05 0.27 0.01 -0.04 2.09 2.37 1ri9A10 GLU 51 HB3 0.02 -0.04 -0.01 -0.04 1.99 1.92 1ri9A10 GLU 51 HG2 0.01 -0.04 -0.03 -0.04 2.34 2.25 1ri9A10 GLU 51 HG3 0.01 -0.02 0.06 -0.04 2.34 2.35 1ri9A10 SER 52 H 0.01 0.22 0.18 -0.55 8.46 8.32 1ri9A10 SER 52 HA 0.02 -0.03 1.10 -0.75 4.49 4.82 1ri9A10 SER 52 HB2 -0.00 0.05 -0.06 -0.04 3.95 3.89 1ri9A10 SER 52 HB3 0.01 0.03 0.02 -0.04 3.93 3.95 1ri9A10 LEU 53 H -0.00 0.41 0.27 -0.55 8.37 8.50 1ri9A10 LEU 53 HA -0.04 0.14 0.80 -0.75 4.35 4.50 1ri9A10 LEU 53 HB2 -0.02 0.01 -0.19 -0.04 1.64 1.40 1ri9A10 LEU 53 HB3 -0.01 0.01 -0.07 -0.04 1.64 1.53 1ri9A10 LEU 53 HG -0.07 0.10 0.12 -0.04 1.64 1.74 1ri9A10 LEU 53 HD13 -0.09 -0.00 0.09 -0.04 0.93 0.89 1ri9A10 LEU 53 HD23 -0.05 -0.03 -0.22 -0.04 0.89 0.56 1ri9A10 GLU 54 H -0.08 0.26 0.25 -0.55 8.60 8.48 1ri9A10 GLU 54 HA -0.08 0.07 0.63 -0.75 4.29 4.15 1ri9A10 GLU 54 HB2 -0.12 0.15 0.22 -0.04 2.09 2.30 1ri9A10 GLU 54 HB3 -0.12 -0.02 -0.06 -0.04 1.99 1.75 1ri9A10 GLU 54 HG2 -0.07 0.02 0.04 -0.04 2.34 2.28 1ri9A10 GLU 54 HG3 -0.07 -0.00 0.01 -0.04 2.34 2.24 1ri9A10 VAL 55 H -0.17 0.09 0.21 -0.55 8.24 7.82 1ri9A10 VAL 55 HA -0.14 0.15 0.82 -0.75 4.13 4.20 1ri9A10 VAL 55 HB -0.36 0.05 0.47 -0.04 2.12 2.23 1ri9A10 VAL 55 HG13 -0.99 -0.03 -0.13 -0.04 0.97 -0.23 1ri9A10 VAL 55 HG23 -0.04 0.05 -0.11 -0.04 0.95 0.81 1ri9A10 ILE 56 H -0.09 0.82 0.19 -0.55 8.25 8.62 1ri9A10 ILE 56 HA -0.07 0.06 0.57 -0.75 4.18 3.99 1ri9A10 ILE 56 HB 0.12 0.11 0.21 -0.04 1.89 2.29 1ri9A10 ILE 56 HG12 -0.04 -0.11 -0.30 -0.04 1.49 1.00 1ri9A10 ILE 56 HG13 -0.03 0.27 -0.16 -0.04 1.21 1.25 1ri9A10 ILE 56 HG23 0.18 -0.12 0.04 -0.04 0.93 0.99 1ri9A10 ILE 56 HD13 0.13 -0.02 -0.19 -0.04 0.88 0.75 1ri9A10 GLN 57 H 0.14 0.08 0.13 -0.55 8.47 8.28 1ri9A10 GLN 57 HA 0.25 0.18 0.80 -0.75 4.36 4.83 1ri9A10 GLN 57 HB2 0.16 0.01 0.07 -0.04 2.15 2.35 1ri9A10 GLN 57 HB3 0.10 0.03 -0.04 -0.04 2.02 2.06 1ri9A10 GLN 57 HG2 0.08 0.17 0.05 -0.04 2.40 2.66 1ri9A10 GLN 57 HG3 0.15 -0.03 0.14 -0.04 2.39 2.61 1ri9A10 GLN 57 HE21 0.13 0.00 0.05 -0.04 6.97 7.11 1ri9A10 GLN 57 HE22 0.12 -0.01 0.04 -0.04 7.69 7.80 1ri9A10 THR 58 H 0.14 0.12 0.14 -0.55 8.28 8.14 1ri9A10 THR 58 HA 0.10 0.25 0.66 -0.75 4.39 4.66 1ri9A10 THR 58 HB 0.02 0.00 -0.18 -0.04 4.32 4.12 1ri9A10 THR 58 HG23 0.08 -0.01 -0.01 -0.04 1.22 1.24 1ri9A10 THR 59 H 0.03 0.41 0.13 -0.55 8.28 8.30 1ri9A10 THR 59 HA -0.11 0.09 0.32 -0.75 4.39 3.93 1ri9A10 THR 59 HB -0.13 -0.14 0.05 -0.04 4.32 4.06 1ri9A10 THR 59 HG23 -0.39 0.01 -0.13 -0.04 1.22 0.68 1ri9A10 ASP 60 H -0.10 -0.06 -0.11 -0.55 8.40 7.58 1ri9A10 ASP 60 HA -0.07 0.29 0.79 -0.75 4.63 4.88 1ri9A10 ASP 60 HB2 -0.10 0.08 0.00 -0.04 2.71 2.65 1ri9A10 ASP 60 HB3 -0.09 -0.17 0.14 -0.04 2.70 2.54 1ri9A10 ASP 61 H -0.05 -0.04 0.07 -0.55 8.40 7.83 1ri9A10 ASP 61 HA -0.03 0.31 0.90 -0.75 4.63 5.05 1ri9A10 ASP 61 HB2 -0.04 -0.09 0.12 -0.04 2.71 2.67 1ri9A10 ASP 61 HB3 -0.03 0.05 -0.04 -0.04 2.70 2.64 1ri9A10 THR 62 H -0.04 0.04 0.07 -0.55 8.28 7.80 1ri9A10 THR 62 HA -0.02 0.30 0.91 -0.75 4.39 4.82 1ri9A10 THR 62 HB -0.04 -0.06 0.25 -0.04 4.32 4.43 1ri9A10 THR 62 HG23 -0.03 0.04 0.03 -0.04 1.22 1.22 1ri9A10 LYS 63 H -0.01 0.37 -0.26 -0.55 8.42 7.97 1ri9A10 LYS 63 HA -0.02 0.19 0.65 -0.75 4.32 4.38 1ri9A10 LYS 63 HB2 -0.08 0.08 -0.11 -0.04 1.87 1.72 1ri9A10 LYS 63 HB3 -0.08 -0.28 -0.00 -0.04 1.79 1.39 1ri9A10 LYS 63 HG2 -0.17 -0.04 -0.11 -0.04 1.46 1.10 1ri9A10 LYS 63 HG3 0.03 0.20 -0.08 -0.04 1.46 1.57 1ri9A10 LYS 63 HD2 -0.02 -0.05 -0.69 -0.04 1.69 0.89 1ri9A10 LYS 63 HD3 -0.10 -0.07 0.00 -0.04 1.68 1.48 1ri9A10 LYS 63 HE2 -0.44 0.02 -0.10 -0.04 2.99 2.43 1ri9A10 LYS 63 HE3 -0.14 0.00 -0.16 -0.04 2.99 2.66 1ri9A10 VAL 64 H 0.06 0.48 0.14 -0.55 8.24 8.38 1ri9A10 VAL 64 HA 0.14 0.19 0.85 -0.75 4.13 4.56 1ri9A10 VAL 64 HB 0.14 0.08 -0.13 -0.04 2.12 2.17 1ri9A10 VAL 64 HG13 0.18 0.01 -0.26 -0.04 0.97 0.86 1ri9A10 VAL 64 HG23 0.09 0.01 -0.12 -0.04 0.95 0.89 1ri9A10 LEU 65 H 0.18 0.40 0.06 -0.55 8.37 8.46 1ri9A10 LEU 65 HA 0.29 0.06 0.96 -0.75 4.35 4.91 1ri9A10 LEU 65 HB2 0.46 -0.02 0.06 -0.04 1.64 2.10 1ri9A10 LEU 65 HB3 0.33 0.08 0.16 -0.04 1.64 2.17 1ri9A10 LEU 65 HG 0.16 -0.08 -0.30 -0.04 1.64 1.38 1ri9A10 LEU 65 HD13 0.17 0.16 -0.01 -0.04 0.93 1.22 1ri9A10 LEU 65 HD23 0.43 -0.03 -0.03 -0.04 0.89 1.21 1ri9A10 CYS 66 H 0.11 0.25 0.25 -0.55 8.50 8.56 1ri9A10 CYS 66 HA -0.05 0.31 0.92 -0.75 4.58 5.01 1ri9A10 CYS 66 HB2 0.02 -0.08 -0.05 -0.04 2.97 2.82 1ri9A10 CYS 66 HB3 -0.03 0.01 -0.00 -0.04 2.97 2.90 1ri9A10 ARG 67 H -0.14 0.62 0.31 -0.55 8.46 8.70 1ri9A10 ARG 67 HA -0.43 0.16 0.95 -0.75 4.34 4.27 1ri9A10 ARG 67 HB2 -0.33 -0.00 -0.22 -0.04 1.90 1.31 1ri9A10 ARG 67 HB3 -0.34 -0.05 -0.11 -0.04 1.80 1.26 1ri9A10 ARG 67 HG2 -1.20 0.11 0.04 -0.04 1.67 0.58 1ri9A10 ARG 67 HG3 -2.06 -0.01 -0.09 -0.04 1.67 -0.53 1ri9A10 ARG 67 HD2 -0.44 -0.03 -0.19 -0.04 3.22 2.52 1ri9A10 ARG 67 HD3 -0.92 0.02 -0.15 -0.04 3.22 2.13 1ri9A10 ASN 68 H -0.36 0.57 0.28 -0.55 8.53 8.48 1ri9A10 ASN 68 HA -0.15 0.18 1.01 -0.75 4.76 5.05 1ri9A10 ASN 68 HB2 -0.12 -0.13 0.05 -0.04 2.88 2.65 1ri9A10 ASN 68 HB3 -0.12 0.08 0.00 -0.04 2.79 2.72 1ri9A10 ASN 68 HD21 -0.13 0.04 -0.32 -0.04 7.03 6.58 1ri9A10 ASN 68 HD22 -0.13 -0.03 -0.20 -0.04 7.74 7.34 1ri9A10 GLU 69 H -0.11 0.24 0.18 -0.55 8.60 8.37 1ri9A10 GLU 69 HA -0.12 0.12 0.39 -0.75 4.29 3.92 1ri9A10 GLU 69 HB2 -0.06 0.06 0.14 -0.04 2.09 2.19 1ri9A10 GLU 69 HB3 -0.08 0.02 0.16 -0.04 1.99 2.05 1ri9A10 GLU 69 HG2 -0.07 -0.09 -0.06 -0.04 2.34 2.08 1ri9A10 GLU 69 HG3 -0.05 0.04 -0.21 -0.04 2.34 2.08 1ri9A10 GLU 70 H -0.11 -0.07 -0.90 -0.55 8.60 6.98 1ri9A10 GLU 70 HA -0.06 0.11 0.34 -0.75 4.29 3.93 1ri9A10 GLU 70 HB2 -0.08 -0.05 0.03 -0.04 2.09 1.94 1ri9A10 GLU 70 HB3 -0.08 -0.01 -0.07 -0.04 1.99 1.80 1ri9A10 GLU 70 HG2 -0.06 0.02 0.00 -0.04 2.34 2.27 1ri9A10 GLU 70 HG3 -0.05 0.02 0.10 -0.04 2.34 2.37 1ri9A10 GLY 71 H -0.12 0.33 -0.66 -0.55 8.43 7.43 1ri9A10 GLY 71 HA2 -0.06 0.03 0.24 -0.51 4.01 3.71 1ri9A10 GLY 71 HA3 -0.04 0.09 0.58 -0.51 4.01 4.14 1ri9A10 LYS 72 H -0.13 0.10 -0.13 -0.55 8.42 7.71 1ri9A10 LYS 72 HA 0.05 0.18 0.77 -0.75 4.32 4.57 1ri9A10 LYS 72 HB2 -0.03 0.00 -0.23 -0.04 1.87 1.56 1ri9A10 LYS 72 HB3 -0.07 -0.03 -0.09 -0.04 1.79 1.56 1ri9A10 LYS 72 HG2 0.01 -0.07 0.16 -0.04 1.46 1.53 1ri9A10 LYS 72 HG3 -0.00 -0.04 0.04 -0.04 1.46 1.42 1ri9A10 LYS 72 HD2 -0.04 -0.09 -0.05 -0.04 1.69 1.48 1ri9A10 LYS 72 HD3 -0.04 0.20 -0.08 -0.04 1.68 1.72 1ri9A10 LYS 72 HE2 0.02 0.20 0.10 -0.04 2.99 3.27 1ri9A10 LYS 72 HE3 0.02 -0.07 0.06 -0.04 2.99 2.96 1ri9A10 TYR 73 H 0.05 0.20 0.15 -0.55 8.29 8.14 1ri9A10 TYR 73 HA -0.26 0.14 0.97 -0.75 4.56 4.66 1ri9A10 TYR 73 HB2 -0.82 -0.02 0.04 -0.04 3.06 2.23 1ri9A10 TYR 73 HB3 -0.58 0.07 0.05 -0.04 2.98 2.49 1ri9A10 TYR 73 HD2 -0.48 -0.07 -0.23 -0.04 7.15 6.32 1ri9A10 TYR 73 HE2 -0.28 -0.00 -0.17 -0.04 6.85 6.36 1ri9A10 GLY 74 H -0.05 0.58 0.28 -0.55 8.43 8.69 1ri9A10 GLY 74 HA2 0.11 0.19 0.47 -0.51 4.01 4.27 1ri9A10 GLY 74 HA3 0.06 -0.03 0.14 -0.51 4.01 3.67 1ri9A10 TYR 75 H 0.38 0.49 0.29 -0.55 8.29 8.90 1ri9A10 TYR 75 HA 0.25 0.08 0.87 -0.75 4.56 5.00 1ri9A10 TYR 75 HB2 0.22 0.49 0.21 -0.04 3.06 3.94 1ri9A10 TYR 75 HB3 0.10 -0.10 -0.07 -0.04 2.98 2.87 1ri9A10 TYR 75 HD2 -0.02 -0.01 -0.01 -0.04 7.15 7.07 1ri9A10 TYR 75 HE2 -0.85 0.03 -0.08 -0.04 6.85 5.91 1ri9A10 VAL 76 H 0.28 0.24 0.11 -0.55 8.24 8.32 1ri9A10 VAL 76 HA 0.24 0.08 0.88 -0.75 4.13 4.58 1ri9A10 VAL 76 HB 0.11 0.06 0.11 -0.04 2.12 2.36 1ri9A10 VAL 76 HG13 0.21 0.03 0.05 -0.04 0.97 1.22 1ri9A10 VAL 76 HG23 0.19 0.00 -0.23 -0.04 0.95 0.88 1ri9A10 LEU 77 H -0.27 0.16 0.13 -0.55 8.37 7.84 1ri9A10 LEU 77 HA -0.15 0.11 0.67 -0.75 4.35 4.23 1ri9A10 LEU 77 HB2 -0.20 0.04 0.13 -0.04 1.64 1.57 1ri9A10 LEU 77 HB3 -0.56 -0.08 0.07 -0.04 1.64 1.03 1ri9A10 LEU 77 HG -0.09 0.04 0.05 -0.04 1.64 1.60 1ri9A10 LEU 77 HD13 -0.04 0.01 0.03 -0.04 0.93 0.89 1ri9A10 LEU 77 HD23 -0.11 -0.02 0.19 -0.04 0.89 0.90 1ri9A10 ARG 78 H -0.13 0.34 0.29 -0.55 8.46 8.41 1ri9A10 ARG 78 HA -0.08 0.11 0.23 -0.75 4.34 3.85 1ri9A10 ARG 78 HB2 -0.04 0.03 0.04 -0.04 1.90 1.89 1ri9A10 ARG 78 HB3 -0.05 0.04 0.01 -0.04 1.80 1.76 1ri9A10 ARG 78 HG2 -0.06 0.10 0.19 -0.04 1.67 1.86 1ri9A10 ARG 78 HG3 -0.09 -0.15 0.00 -0.04 1.67 1.39 1ri9A10 ARG 78 HD2 -0.03 0.03 -0.06 -0.04 3.22 3.12 1ri9A10 ARG 78 HD3 -0.04 -0.04 0.02 -0.04 3.22 3.13 1ri9A10 SER 79 H -0.22 -0.08 -0.52 -0.55 8.46 7.09 1ri9A10 SER 79 HA -0.04 0.07 0.33 -0.75 4.49 4.09 1ri9A10 SER 79 HB2 -0.12 -0.08 0.06 -0.04 3.95 3.78 1ri9A10 SER 79 HB3 0.00 0.01 0.01 -0.04 3.93 3.91 1ri9A10 TYR 80 H -0.72 0.10 -0.22 -0.55 8.29 6.90 1ri9A10 TYR 80 HA 0.01 0.23 0.78 -0.75 4.56 4.82 1ri9A10 TYR 80 HB2 -0.00 -0.27 0.22 -0.04 3.06 2.97 1ri9A10 TYR 80 HB3 -0.03 0.13 -0.03 -0.04 2.98 3.01 1ri9A10 TYR 80 HD2 0.02 0.00 0.14 -0.04 7.15 7.27 1ri9A10 TYR 80 HE2 0.07 0.03 0.10 -0.04 6.85 7.01 1ri9A10 LEU 81 H 0.03 0.44 -0.16 -0.55 8.37 8.14 1ri9A10 LEU 81 HA 0.10 -0.10 0.47 -0.75 4.35 4.07 1ri9A10 LEU 81 HB2 0.05 0.03 -0.00 -0.04 1.64 1.68 1ri9A10 LEU 81 HB3 -0.05 0.06 -0.36 -0.04 1.64 1.25 1ri9A10 LEU 81 HG 0.06 -0.08 -0.15 -0.04 1.64 1.42 1ri9A10 LEU 81 HD13 0.04 0.01 -0.25 -0.04 0.93 0.69 1ri9A10 LEU 81 HD23 0.08 0.02 -0.08 -0.04 0.89 0.86 1ri9A10 ALA 82 H 0.07 0.05 0.06 -0.55 8.40 8.04 1ri9A10 ALA 82 HA 0.04 -0.00 0.35 -0.75 4.34 3.98 1ri9A10 ALA 82 HB3 0.06 0.04 0.14 -0.04 1.41 1.61 1ri9A10 ASP 83 H 0.04 0.05 0.08 -0.55 8.40 8.02 1ri9A10 ASP 83 HA 0.02 0.15 0.19 -0.75 4.63 4.24 1ri9A10 ASP 83 HB2 0.03 0.00 0.07 -0.04 2.71 2.77 1ri9A10 ASP 83 HB3 0.01 0.04 0.07 -0.04 2.70 2.78