============================================================================= 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 5.724 -7.910 3.539 -99.200 -91.000 PHE 11 1.000 2.457 -9.454 1.880 -99.200 -91.000 TYR 13 0.840 8.623 -7.803 -2.777 -99.200 -91.000 TYR 21 0.840 2.393 2.468 -7.102 -99.200 -91.000 TRP 34 1.040 -11.765 -5.953 5.850 -99.200 -91.000 TRP6 34 1.020 -10.731 -4.550 4.276 -99.200 -91.000 TYR 67 0.840 5.874 -3.522 4.975 -99.200 -91.000 TYR 69 0.840 0.989 -9.047 -1.026 -99.200 -91.000 TYR 74 0.840 -10.387 -5.231 -2.545 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ri9A9 GLU 7 H -0.03 0.02 -0.03 -0.55 8.60 8.02 1ri9A9 GLU 7 HA -0.03 0.21 0.31 -0.75 4.29 4.04 1ri9A9 GLU 7 HB2 -0.02 0.02 0.11 -0.04 2.09 2.16 1ri9A9 GLU 7 HB3 -0.02 -0.08 0.06 -0.04 1.99 1.91 1ri9A9 GLU 7 HG2 -0.02 -0.04 -0.01 -0.04 2.34 2.23 1ri9A9 GLU 7 HG3 -0.03 0.12 0.09 -0.04 2.34 2.48 1ri9A9 LYS 8 H -0.01 0.27 0.14 -0.55 8.42 8.27 1ri9A9 LYS 8 HA -0.00 0.16 0.59 -0.75 4.32 4.31 1ri9A9 LYS 8 HB2 -0.00 0.04 0.13 -0.04 1.87 1.99 1ri9A9 LYS 8 HB3 0.00 0.01 0.14 -0.04 1.79 1.90 1ri9A9 LYS 8 HG2 -0.00 0.04 0.07 -0.04 1.46 1.52 1ri9A9 LYS 8 HG3 -0.01 0.01 0.01 -0.04 1.46 1.43 1ri9A9 LYS 8 HD2 -0.01 -0.01 0.07 -0.04 1.69 1.70 1ri9A9 LYS 8 HD3 -0.00 0.03 0.04 -0.04 1.68 1.70 1ri9A9 LYS 8 HE2 -0.01 0.03 0.02 -0.04 2.99 2.99 1ri9A9 LYS 8 HE3 -0.01 0.01 0.00 -0.04 2.99 2.95 1ri9A9 GLU 9 H -0.01 0.06 -0.39 -0.55 8.60 7.71 1ri9A9 GLU 9 HA 0.02 0.09 0.40 -0.75 4.29 4.04 1ri9A9 GLU 9 HB2 -0.01 -0.03 0.06 -0.04 2.09 2.06 1ri9A9 GLU 9 HB3 -0.01 -0.03 -0.00 -0.04 1.99 1.91 1ri9A9 GLU 9 HG2 -0.01 0.05 0.02 -0.04 2.34 2.36 1ri9A9 GLU 9 HG3 0.02 0.05 0.09 -0.04 2.34 2.46 1ri9A9 GLU 10 H 0.01 0.38 -0.44 -0.55 8.60 8.00 1ri9A9 GLU 10 HA -0.04 -0.02 0.41 -0.75 4.29 3.89 1ri9A9 GLU 10 HB2 0.05 0.18 0.13 -0.04 2.09 2.42 1ri9A9 GLU 10 HB3 -0.01 0.12 0.20 -0.04 1.99 2.26 1ri9A9 GLU 10 HG2 -0.21 -0.05 -0.10 -0.04 2.34 1.94 1ri9A9 GLU 10 HG3 -0.06 -0.00 -0.02 -0.04 2.34 2.21 1ri9A9 LYS 11 H 0.01 0.26 -0.18 -0.55 8.42 7.95 1ri9A9 LYS 11 HA 0.03 0.12 0.54 -0.75 4.32 4.26 1ri9A9 LYS 11 HB2 0.01 0.08 0.17 -0.04 1.87 2.09 1ri9A9 LYS 11 HB3 0.01 0.01 0.05 -0.04 1.79 1.83 1ri9A9 LYS 11 HG2 -0.01 -0.07 0.03 -0.04 1.46 1.37 1ri9A9 LYS 11 HG3 0.00 0.00 0.09 -0.04 1.46 1.51 1ri9A9 LYS 11 HD2 0.00 0.01 0.02 -0.04 1.69 1.68 1ri9A9 LYS 11 HD3 -0.00 0.01 0.01 -0.04 1.68 1.66 1ri9A9 LYS 11 HE2 -0.01 0.02 -0.01 -0.04 2.99 2.95 1ri9A9 LYS 11 HE3 -0.01 -0.00 -0.00 -0.04 2.99 2.94 1ri9A9 ASP 12 H 0.04 0.42 0.01 -0.55 8.40 8.32 1ri9A9 ASP 12 HA 0.04 0.04 0.38 -0.75 4.63 4.34 1ri9A9 ASP 12 HB2 0.03 0.01 0.11 -0.04 2.71 2.82 1ri9A9 ASP 12 HB3 0.05 0.08 0.07 -0.04 2.70 2.86 1ri9A9 PHE 13 H 0.12 0.36 -0.62 -0.55 8.34 7.65 1ri9A9 PHE 13 HA -0.15 0.02 0.40 -0.75 4.62 4.13 1ri9A9 PHE 13 HB2 -0.38 -0.04 0.11 -0.04 3.15 2.80 1ri9A9 PHE 13 HB3 -0.24 0.24 0.20 -0.04 3.06 3.22 1ri9A9 PHE 13 HD2 -0.95 0.04 -0.12 -0.04 7.28 6.20 1ri9A9 PHE 13 HE2 -0.31 0.02 -0.09 -0.04 7.38 6.96 1ri9A9 PHE 13 HZ 0.18 -0.00 -0.05 -0.04 7.32 7.41 1ri9A9 ARG 14 H 0.22 0.39 -0.20 -0.55 8.46 8.32 1ri9A9 ARG 14 HA -0.17 0.10 0.11 -0.75 4.34 3.63 1ri9A9 ARG 14 HB2 0.12 -0.00 0.05 -0.04 1.90 2.02 1ri9A9 ARG 14 HB3 0.07 0.16 0.14 -0.04 1.80 2.13 1ri9A9 ARG 14 HG2 0.01 -0.00 -0.38 -0.04 1.67 1.26 1ri9A9 ARG 14 HG3 0.00 -0.00 -0.13 -0.04 1.67 1.50 1ri9A9 ARG 14 HD2 -0.00 0.00 -0.06 -0.04 3.22 3.12 1ri9A9 ARG 14 HD3 0.01 -0.01 -0.03 -0.04 3.22 3.16 1ri9A9 LYS 15 H 0.03 0.25 -0.62 -0.55 8.42 7.53 1ri9A9 LYS 15 HA 0.02 0.03 0.34 -0.75 4.32 3.96 1ri9A9 LYS 15 HB2 0.04 0.41 0.23 -0.04 1.87 2.51 1ri9A9 LYS 15 HB3 0.03 -0.05 0.01 -0.04 1.79 1.75 1ri9A9 LYS 15 HG2 0.02 -0.05 0.02 -0.04 1.46 1.41 1ri9A9 LYS 15 HG3 0.02 -0.01 0.01 -0.04 1.46 1.44 1ri9A9 LYS 15 HD2 0.04 0.09 0.20 -0.04 1.69 1.98 1ri9A9 LYS 15 HD3 0.03 -0.13 -0.16 -0.04 1.68 1.37 1ri9A9 LYS 15 HE2 0.02 -0.09 -0.12 -0.04 2.99 2.76 1ri9A9 LYS 15 HE3 0.02 -0.09 -0.11 -0.04 2.99 2.78 1ri9A9 LYS 16 H 0.08 0.34 -0.04 -0.55 8.42 8.24 1ri9A9 LYS 16 HA 0.02 0.11 0.65 -0.75 4.32 4.36 1ri9A9 LYS 16 HB2 0.11 -0.00 0.09 -0.04 1.87 2.03 1ri9A9 LYS 16 HB3 0.22 0.04 0.04 -0.04 1.79 2.05 1ri9A9 LYS 16 HG2 0.06 -0.07 -0.01 -0.04 1.46 1.40 1ri9A9 LYS 16 HG3 -0.02 0.00 0.07 -0.04 1.46 1.47 1ri9A9 LYS 16 HD2 0.01 0.05 0.05 -0.04 1.69 1.77 1ri9A9 LYS 16 HD3 0.04 0.00 -0.01 -0.04 1.68 1.68 1ri9A9 LYS 16 HE2 0.04 -0.06 -0.01 -0.04 2.99 2.92 1ri9A9 LYS 16 HE3 0.00 -0.01 0.01 -0.04 2.99 2.96 1ri9A9 PHE 17 H 0.10 0.86 -0.01 -0.55 8.34 8.74 1ri9A9 PHE 17 HA -0.04 0.06 0.56 -0.75 4.62 4.45 1ri9A9 PHE 17 HB2 -1.79 0.25 -0.24 -0.04 3.15 1.32 1ri9A9 PHE 17 HB3 -1.05 -0.07 0.13 -0.04 3.06 2.03 1ri9A9 PHE 17 HD2 -0.25 0.04 0.02 -0.04 7.28 7.05 1ri9A9 PHE 17 HE2 -0.90 -0.02 -0.12 -0.04 7.38 6.31 1ri9A9 PHE 17 HZ -0.70 -0.05 -0.09 -0.04 7.32 6.44 1ri9A9 LYS 18 H -0.01 0.17 -1.11 -0.55 8.42 6.93 1ri9A9 LYS 18 HA -0.00 0.13 0.27 -0.75 4.32 3.96 1ri9A9 LYS 18 HB2 0.00 0.09 0.04 -0.04 1.87 1.97 1ri9A9 LYS 18 HB3 0.02 -0.11 0.02 -0.04 1.79 1.67 1ri9A9 LYS 18 HG2 0.00 0.15 0.10 -0.04 1.46 1.67 1ri9A9 LYS 18 HG3 0.00 -0.08 0.07 -0.04 1.46 1.41 1ri9A9 LYS 18 HD2 0.00 0.02 0.12 -0.04 1.69 1.79 1ri9A9 LYS 18 HD3 0.00 -0.05 0.01 -0.04 1.68 1.60 1ri9A9 LYS 18 HE2 0.01 -0.01 0.03 -0.04 2.99 2.98 1ri9A9 LYS 18 HE3 0.01 -0.03 0.06 -0.04 2.99 2.98 1ri9A9 TYR 19 H 0.14 -0.03 -2.51 -0.55 8.29 5.33 1ri9A9 TYR 19 HA 0.03 -0.07 0.36 -0.75 4.56 4.12 1ri9A9 TYR 19 HB2 0.06 -0.05 0.00 -0.04 3.06 3.04 1ri9A9 TYR 19 HB3 0.10 0.12 0.17 -0.04 2.98 3.33 1ri9A9 TYR 19 HD2 0.23 0.02 -0.12 -0.04 7.15 7.24 1ri9A9 TYR 19 HE2 0.16 -0.02 -0.19 -0.04 6.85 6.76 1ri9A9 ASP 20 H 0.05 0.13 0.18 -0.55 8.40 8.22 1ri9A9 ASP 20 HA -0.28 0.15 0.83 -0.75 4.63 4.58 1ri9A9 ASP 20 HB2 -0.02 -0.03 0.24 -0.04 2.71 2.87 1ri9A9 ASP 20 HB3 -0.06 -0.03 0.08 -0.04 2.70 2.65 1ri9A9 GLY 21 H -0.72 0.31 0.10 -0.55 8.43 7.58 1ri9A9 GLY 21 HA2 0.01 0.17 0.63 -0.51 4.01 4.30 1ri9A9 GLY 21 HA3 0.11 0.02 0.21 -0.51 4.01 3.83 1ri9A9 GLU 22 H 0.16 0.18 0.05 -0.55 8.60 8.44 1ri9A9 GLU 22 HA 0.02 0.19 0.83 -0.75 4.29 4.58 1ri9A9 GLU 22 HB2 0.06 0.00 0.04 -0.04 2.09 2.15 1ri9A9 GLU 22 HB3 0.08 -0.01 0.16 -0.04 1.99 2.18 1ri9A9 GLU 22 HG2 0.04 0.05 -0.19 -0.04 2.34 2.21 1ri9A9 GLU 22 HG3 0.02 0.02 -0.03 -0.04 2.34 2.32 1ri9A9 ILE 23 H 0.04 0.28 0.01 -0.55 8.25 8.03 1ri9A9 ILE 23 HA 0.21 -0.02 0.41 -0.75 4.18 4.02 1ri9A9 ILE 23 HB 0.00 0.06 0.11 -0.04 1.89 2.03 1ri9A9 ILE 23 HG12 0.32 -0.03 -0.08 -0.04 1.49 1.66 1ri9A9 ILE 23 HG13 0.36 -0.02 -0.07 -0.04 1.21 1.45 1ri9A9 ILE 23 HG23 0.15 -0.01 -0.09 -0.04 0.93 0.94 1ri9A9 ILE 23 HD13 -0.47 0.02 -0.05 -0.04 0.88 0.33 1ri9A9 ARG 24 H 0.12 0.20 0.22 -0.55 8.46 8.44 1ri9A9 ARG 24 HA 0.04 0.06 0.58 -0.75 4.34 4.26 1ri9A9 ARG 24 HB2 0.04 0.02 -0.12 -0.04 1.90 1.80 1ri9A9 ARG 24 HB3 0.05 0.07 -0.27 -0.04 1.80 1.61 1ri9A9 ARG 24 HG2 0.09 0.32 0.01 -0.04 1.67 2.05 1ri9A9 ARG 24 HG3 0.08 -0.08 0.02 -0.04 1.67 1.65 1ri9A9 ARG 24 HD2 0.05 -0.01 -0.10 -0.04 3.22 3.12 1ri9A9 ARG 24 HD3 0.07 -0.02 -0.03 -0.04 3.22 3.20 1ri9A9 VAL 25 H -0.00 0.14 0.01 -0.55 8.24 7.84 1ri9A9 VAL 25 HA -0.06 0.33 0.54 -0.75 4.13 4.18 1ri9A9 VAL 25 HB -0.07 -0.04 -0.08 -0.04 2.12 1.89 1ri9A9 VAL 25 HG13 -0.03 0.01 0.09 -0.04 0.97 1.00 1ri9A9 VAL 25 HG23 -0.09 0.01 -0.09 -0.04 0.95 0.75 1ri9A9 LEU 26 H 0.01 0.32 0.34 -0.55 8.37 8.49 1ri9A9 LEU 26 HA 0.06 0.14 0.73 -0.75 4.35 4.53 1ri9A9 LEU 26 HB2 0.21 0.05 0.16 -0.04 1.64 2.02 1ri9A9 LEU 26 HB3 0.18 -0.01 -0.00 -0.04 1.64 1.76 1ri9A9 LEU 26 HG 0.07 -0.01 -0.16 -0.04 1.64 1.49 1ri9A9 LEU 26 HD13 0.10 0.02 0.00 -0.04 0.93 1.01 1ri9A9 LEU 26 HD23 0.06 -0.01 0.00 -0.04 0.89 0.91 1ri9A9 TYR 27 H 0.00 0.21 0.08 -0.55 8.29 8.03 1ri9A9 TYR 27 HA 0.02 0.20 0.85 -0.75 4.56 4.87 1ri9A9 TYR 27 HB2 0.02 0.02 0.02 -0.04 3.06 3.08 1ri9A9 TYR 27 HB3 0.02 0.00 -0.08 -0.04 2.98 2.89 1ri9A9 TYR 27 HD2 0.02 -0.05 0.03 -0.04 7.15 7.12 1ri9A9 TYR 27 HE2 0.03 -0.00 0.04 -0.04 6.85 6.88 1ri9A9 SER 28 H -0.01 0.23 -0.08 -0.55 8.46 8.06 1ri9A9 SER 28 HA -0.16 -0.31 0.73 -0.75 4.49 4.00 1ri9A9 SER 28 HB2 -0.05 0.19 0.02 -0.04 3.95 4.07 1ri9A9 SER 28 HB3 -0.06 -0.04 0.11 -0.04 3.93 3.89 1ri9A9 THR 29 H -0.08 0.08 0.28 -0.55 8.28 8.01 1ri9A9 THR 29 HA 0.06 0.11 0.64 -0.75 4.39 4.45 1ri9A9 THR 29 HB 0.12 0.11 0.00 -0.04 4.32 4.51 1ri9A9 THR 29 HG23 0.05 -0.01 -0.24 -0.04 1.22 0.98 1ri9A9 LYS 30 H 0.04 0.13 0.17 -0.55 8.42 8.20 1ri9A9 LYS 30 HA 0.02 0.06 1.04 -0.75 4.32 4.69 1ri9A9 LYS 30 HB2 0.02 0.01 0.00 -0.04 1.87 1.87 1ri9A9 LYS 30 HB3 0.03 -0.06 0.09 -0.04 1.79 1.82 1ri9A9 LYS 30 HG2 0.03 0.32 -0.01 -0.04 1.46 1.76 1ri9A9 LYS 30 HG3 0.02 -0.06 -0.10 -0.04 1.46 1.27 1ri9A9 LYS 30 HD2 0.02 -0.09 -0.07 -0.04 1.69 1.52 1ri9A9 LYS 30 HD3 0.03 0.04 -0.25 -0.04 1.68 1.46 1ri9A9 LYS 30 HE2 0.02 0.06 -0.10 -0.04 2.99 2.94 1ri9A9 LYS 30 HE3 0.02 -0.02 -0.13 -0.04 2.99 2.82 1ri9A9 VAL 31 H 0.04 0.50 0.46 -0.55 8.24 8.70 1ri9A9 VAL 31 HA 0.08 -0.07 0.55 -0.75 4.13 3.94 1ri9A9 VAL 31 HB 0.07 -0.20 0.21 -0.04 2.12 2.16 1ri9A9 VAL 31 HG13 0.14 0.03 -0.01 -0.04 0.97 1.08 1ri9A9 VAL 31 HG23 0.06 0.01 -0.15 -0.04 0.95 0.84 1ri9A9 THR 32 H 0.08 0.09 0.12 -0.55 8.28 8.02 1ri9A9 THR 32 HA 0.04 0.28 0.72 -0.75 4.39 4.68 1ri9A9 THR 32 HB 0.05 0.10 -0.00 -0.04 4.32 4.43 1ri9A9 THR 32 HG23 0.06 -0.14 -0.18 -0.04 1.22 0.91 1ri9A9 THR 33 H 0.03 0.20 0.13 -0.55 8.28 8.10 1ri9A9 THR 33 HA 0.03 0.19 0.30 -0.75 4.39 4.16 1ri9A9 THR 33 HB 0.02 0.03 0.05 -0.04 4.32 4.38 1ri9A9 THR 33 HG23 0.02 -0.00 -0.09 -0.04 1.22 1.11 1ri9A9 SER 34 H 0.03 -0.01 -0.12 -0.55 8.46 7.81 1ri9A9 SER 34 HA 0.00 0.23 0.64 -0.75 4.49 4.61 1ri9A9 SER 34 HB2 0.02 0.01 0.05 -0.04 3.95 3.98 1ri9A9 SER 34 HB3 0.03 -0.04 0.04 -0.04 3.93 3.92 1ri9A9 ILE 35 H 0.04 0.04 -0.95 -0.55 8.25 6.83 1ri9A9 ILE 35 HA 0.15 0.03 0.35 -0.75 4.18 3.96 1ri9A9 ILE 35 HB 0.09 0.07 -0.02 -0.04 1.89 1.99 1ri9A9 ILE 35 HG12 0.25 -0.04 -0.30 -0.04 1.49 1.36 1ri9A9 ILE 35 HG13 0.15 -0.28 -0.07 -0.04 1.21 0.97 1ri9A9 ILE 35 HG23 0.12 0.07 -0.46 -0.04 0.93 0.61 1ri9A9 ILE 35 HD13 0.30 -0.02 0.04 -0.04 0.88 1.17 1ri9A9 THR 36 H -0.13 0.15 0.11 -0.55 8.28 7.87 1ri9A9 THR 36 HA -0.62 -0.06 0.52 -0.75 4.39 3.47 1ri9A9 THR 36 HB -2.78 -0.09 0.15 -0.04 4.32 1.56 1ri9A9 THR 36 HG23 -0.24 0.02 0.13 -0.04 1.22 1.09 1ri9A9 SER 37 H -0.47 -0.07 0.28 -0.55 8.46 7.65 1ri9A9 SER 37 HA 0.15 0.34 0.90 -0.75 4.49 5.12 1ri9A9 SER 37 HB2 -0.03 -0.02 -0.03 -0.04 3.95 3.82 1ri9A9 SER 37 HB3 0.05 0.03 0.07 -0.04 3.93 4.04 1ri9A9 LYS 38 H -0.52 -0.19 0.20 -0.55 8.42 7.36 1ri9A9 LYS 38 HA -0.24 0.27 0.87 -0.75 4.32 4.46 1ri9A9 LYS 38 HB2 -0.13 0.04 0.06 -0.04 1.87 1.80 1ri9A9 LYS 38 HB3 -0.17 -0.00 0.06 -0.04 1.79 1.63 1ri9A9 LYS 38 HG2 -0.27 -0.14 0.13 -0.04 1.46 1.13 1ri9A9 LYS 38 HG3 -0.23 0.05 -0.26 -0.04 1.46 0.97 1ri9A9 LYS 38 HD2 -0.09 0.02 -0.02 -0.04 1.69 1.56 1ri9A9 LYS 38 HD3 -0.11 0.02 0.02 -0.04 1.68 1.57 1ri9A9 LYS 38 HE2 -0.07 0.02 -0.00 -0.04 2.99 2.89 1ri9A9 LYS 38 HE3 -0.12 -0.02 0.02 -0.04 2.99 2.82 1ri9A9 LYS 39 H -0.65 -0.10 0.11 -0.55 8.42 7.23 1ri9A9 LYS 39 HA -0.29 0.07 0.48 -0.75 4.32 3.83 1ri9A9 LYS 39 HB2 -0.36 -0.03 0.14 -0.04 1.87 1.58 1ri9A9 LYS 39 HB3 -0.49 -0.01 0.04 -0.04 1.79 1.29 1ri9A9 LYS 39 HG2 -0.06 -0.03 -0.03 -0.04 1.46 1.30 1ri9A9 LYS 39 HG3 -0.09 0.03 -0.00 -0.04 1.46 1.35 1ri9A9 LYS 39 HD2 -0.05 0.02 -0.01 -0.04 1.69 1.61 1ri9A9 LYS 39 HD3 -0.13 -0.00 -0.01 -0.04 1.68 1.49 1ri9A9 LYS 39 HE2 -0.09 0.01 0.01 -0.04 2.99 2.87 1ri9A9 LYS 39 HE3 -0.08 -0.03 0.01 -0.04 2.99 2.86 1ri9A9 TRP 40 H -0.02 0.22 0.18 -0.55 7.97 7.80 1ri9A9 TRP 40 HA 0.01 0.11 0.65 -0.75 4.62 4.64 1ri9A9 TRP 40 HB2 0.00 -0.01 -0.03 -0.04 3.23 3.16 1ri9A9 TRP 40 HB3 0.02 0.01 -0.14 -0.04 3.23 3.07 1ri9A9 TRP 40 HD1 -0.01 -0.06 -0.14 -0.04 7.22 6.96 1ri9A9 TRP 40 HE1 -0.03 0.14 -0.09 -0.04 10.20 10.18 1ri9A9 TRP 40 HE3 0.00 -0.32 0.14 -0.04 7.59 7.37 1ri9A9 TRP 40 HZ2 -0.04 -0.07 0.09 -0.04 7.44 7.37 1ri9A9 TRP 40 HZ3 -0.01 -0.28 0.13 -0.04 7.13 6.93 1ri9A9 TRP 40 HH2 -0.04 -0.10 0.01 -0.04 7.19 7.02 1ri9A9 GLY 41 H 0.39 0.19 0.08 -0.55 8.43 8.54 1ri9A9 GLY 41 HA2 0.16 0.25 0.93 -0.51 4.01 4.83 1ri9A9 GLY 41 HA3 0.18 -0.01 0.29 -0.51 4.01 3.95 1ri9A9 THR 42 H 0.12 0.18 0.17 -0.55 8.28 8.19 1ri9A9 THR 42 HA 0.10 0.15 0.41 -0.75 4.39 4.29 1ri9A9 THR 42 HB 0.09 -0.04 0.17 -0.04 4.32 4.49 1ri9A9 THR 42 HG23 0.09 0.02 -0.09 -0.04 1.22 1.20 1ri9A9 ARG 43 H 0.17 -0.01 -0.23 -0.55 8.46 7.83 1ri9A9 ARG 43 HA 0.34 0.24 0.72 -0.75 4.34 4.88 1ri9A9 ARG 43 HB2 0.17 -0.05 0.03 -0.04 1.90 2.00 1ri9A9 ARG 43 HB3 0.38 -0.03 0.09 -0.04 1.80 2.19 1ri9A9 ARG 43 HG2 0.33 0.07 0.00 -0.04 1.67 2.04 1ri9A9 ARG 43 HG3 0.14 -0.02 -0.06 -0.04 1.67 1.68 1ri9A9 ARG 43 HD2 0.02 -0.05 -0.04 -0.04 3.22 3.11 1ri9A9 ARG 43 HD3 -0.09 0.06 -0.10 -0.04 3.22 3.05 1ri9A9 ASP 44 H 0.22 0.33 -0.66 -0.55 8.40 7.74 1ri9A9 ASP 44 HA 0.31 0.35 0.94 -0.75 4.63 5.48 1ri9A9 ASP 44 HB2 0.30 -0.22 0.13 -0.04 2.71 2.87 1ri9A9 ASP 44 HB3 0.43 0.11 0.04 -0.04 2.70 3.24 1ri9A9 LEU 45 H 0.25 0.26 0.23 -0.55 8.37 8.56 1ri9A9 LEU 45 HA -0.07 0.21 0.77 -0.75 4.35 4.50 1ri9A9 LEU 45 HB2 0.07 0.02 -0.06 -0.04 1.64 1.63 1ri9A9 LEU 45 HB3 -0.01 -0.05 -0.04 -0.04 1.64 1.49 1ri9A9 LEU 45 HG -0.13 -0.08 -0.05 -0.04 1.64 1.34 1ri9A9 LEU 45 HD13 -0.05 0.02 -0.29 -0.04 0.93 0.57 1ri9A9 LEU 45 HD23 -0.06 -0.00 -0.20 -0.04 0.89 0.59 1ri9A9 GLN 46 H -0.35 0.12 0.05 -0.55 8.47 7.74 1ri9A9 GLN 46 HA -2.28 0.25 0.58 -0.75 4.36 2.15 1ri9A9 GLN 46 HB2 -0.60 0.02 0.02 -0.04 2.15 1.55 1ri9A9 GLN 46 HB3 -0.40 -0.07 0.08 -0.04 2.02 1.58 1ri9A9 GLN 46 HG2 -0.35 -0.05 0.10 -0.04 2.40 2.05 1ri9A9 GLN 46 HG3 -0.87 0.14 0.08 -0.04 2.39 1.70 1ri9A9 GLN 46 HE21 -0.67 0.06 -0.05 -0.04 6.97 6.27 1ri9A9 GLN 46 HE22 -0.14 -0.03 -0.03 -0.04 7.69 7.45 1ri9A9 VAL 47 H -0.44 0.01 -0.94 -0.55 8.24 6.31 1ri9A9 VAL 47 HA -0.11 0.00 0.33 -0.75 4.13 3.61 1ri9A9 VAL 47 HB 0.06 0.01 -0.01 -0.04 2.12 2.15 1ri9A9 VAL 47 HG13 -0.04 -0.04 -0.11 -0.04 0.97 0.74 1ri9A9 VAL 47 HG23 0.25 0.04 -0.14 -0.04 0.95 1.06 1ri9A9 LYS 48 H 0.06 0.01 0.11 -0.55 8.42 8.04 1ri9A9 LYS 48 HA 0.28 0.35 0.88 -0.75 4.32 5.07 1ri9A9 LYS 48 HB2 0.05 -0.11 0.02 -0.04 1.87 1.79 1ri9A9 LYS 48 HB3 0.08 0.08 -0.08 -0.04 1.79 1.83 1ri9A9 LYS 48 HG2 0.08 -0.05 -0.01 -0.04 1.46 1.43 1ri9A9 LYS 48 HG3 0.18 0.08 0.07 -0.04 1.46 1.75 1ri9A9 LYS 48 HD2 0.10 0.01 -0.07 -0.04 1.69 1.69 1ri9A9 LYS 48 HD3 0.05 0.09 -0.56 -0.04 1.68 1.23 1ri9A9 LYS 48 HE2 -0.04 -0.03 -0.04 -0.04 2.99 2.83 1ri9A9 LYS 48 HE3 0.01 -0.05 -0.04 -0.04 2.99 2.87 1ri9A9 PRO 49 HA 0.08 0.04 0.49 -0.51 4.44 4.54 1ri9A9 PRO 49 HB2 0.03 -0.00 0.15 -0.04 2.28 2.42 1ri9A9 PRO 49 HB3 0.03 -0.11 -0.18 -0.04 2.02 1.73 1ri9A9 PRO 49 HG2 0.03 0.00 0.10 -0.04 2.03 2.12 1ri9A9 PRO 49 HG3 0.01 0.06 -0.07 -0.04 2.03 1.98 1ri9A9 PRO 49 HD2 0.09 0.07 0.15 -0.04 3.68 3.94 1ri9A9 PRO 49 HD3 0.15 0.23 0.09 -0.04 3.65 4.07 1ri9A9 GLY 50 H 0.06 0.23 -0.19 -0.55 8.43 7.98 1ri9A9 GLY 50 HA2 0.03 0.01 0.10 -0.51 4.01 3.64 1ri9A9 GLY 50 HA3 0.03 0.13 0.63 -0.51 4.01 4.30 1ri9A9 GLU 51 H 0.05 0.10 -0.04 -0.55 8.60 8.17 1ri9A9 GLU 51 HA 0.02 0.21 0.82 -0.75 4.29 4.58 1ri9A9 GLU 51 HB2 0.04 0.26 0.01 -0.04 2.09 2.36 1ri9A9 GLU 51 HB3 0.02 -0.05 -0.01 -0.04 1.99 1.91 1ri9A9 GLU 51 HG2 0.00 -0.03 -0.00 -0.04 2.34 2.27 1ri9A9 GLU 51 HG3 0.01 0.03 0.04 -0.04 2.34 2.38 1ri9A9 SER 52 H 0.01 0.22 0.17 -0.55 8.46 8.32 1ri9A9 SER 52 HA 0.01 0.01 1.07 -0.75 4.49 4.82 1ri9A9 SER 52 HB2 -0.00 0.05 -0.06 -0.04 3.95 3.90 1ri9A9 SER 52 HB3 0.01 0.03 0.00 -0.04 3.93 3.94 1ri9A9 LEU 53 H -0.00 0.42 0.25 -0.55 8.37 8.50 1ri9A9 LEU 53 HA -0.04 0.14 0.80 -0.75 4.35 4.50 1ri9A9 LEU 53 HB2 -0.03 0.01 -0.19 -0.04 1.64 1.39 1ri9A9 LEU 53 HB3 -0.01 0.01 -0.07 -0.04 1.64 1.52 1ri9A9 LEU 53 HG -0.07 0.10 0.10 -0.04 1.64 1.73 1ri9A9 LEU 53 HD13 -0.09 -0.01 0.01 -0.04 0.93 0.80 1ri9A9 LEU 53 HD23 -0.06 -0.03 -0.25 -0.04 0.89 0.52 1ri9A9 GLU 54 H -0.08 0.27 0.25 -0.55 8.60 8.50 1ri9A9 GLU 54 HA -0.08 0.06 0.63 -0.75 4.29 4.15 1ri9A9 GLU 54 HB2 -0.10 0.16 0.23 -0.04 2.09 2.33 1ri9A9 GLU 54 HB3 -0.10 -0.01 -0.05 -0.04 1.99 1.78 1ri9A9 GLU 54 HG2 -0.07 0.01 0.02 -0.04 2.34 2.26 1ri9A9 GLU 54 HG3 -0.06 0.01 0.05 -0.04 2.34 2.29 1ri9A9 VAL 55 H -0.17 0.08 0.20 -0.55 8.24 7.80 1ri9A9 VAL 55 HA -0.14 0.16 0.81 -0.75 4.13 4.20 1ri9A9 VAL 55 HB -0.41 0.05 0.43 -0.04 2.12 2.15 1ri9A9 VAL 55 HG13 -1.13 -0.03 -0.13 -0.04 0.97 -0.36 1ri9A9 VAL 55 HG23 -0.06 0.05 -0.10 -0.04 0.95 0.79 1ri9A9 ILE 56 H -0.07 0.84 0.20 -0.55 8.25 8.68 1ri9A9 ILE 56 HA -0.03 0.12 0.61 -0.75 4.18 4.12 1ri9A9 ILE 56 HB 0.14 0.08 0.21 -0.04 1.89 2.29 1ri9A9 ILE 56 HG12 -0.00 -0.11 -0.33 -0.04 1.49 1.01 1ri9A9 ILE 56 HG13 0.01 0.32 -0.16 -0.04 1.21 1.35 1ri9A9 ILE 56 HG23 0.20 -0.11 0.07 -0.04 0.93 1.04 1ri9A9 ILE 56 HD13 0.19 -0.03 -0.18 -0.04 0.88 0.82 1ri9A9 GLN 57 H 0.15 0.08 0.14 -0.55 8.47 8.30 1ri9A9 GLN 57 HA 0.26 0.17 0.79 -0.75 4.36 4.83 1ri9A9 GLN 57 HB2 0.10 -0.03 0.03 -0.04 2.15 2.21 1ri9A9 GLN 57 HB3 0.08 0.11 0.05 -0.04 2.02 2.21 1ri9A9 GLN 57 HG2 0.16 -0.03 -0.01 -0.04 2.40 2.48 1ri9A9 GLN 57 HG3 0.16 0.01 0.03 -0.04 2.39 2.55 1ri9A9 GLN 57 HE21 0.09 0.02 0.05 -0.04 6.97 7.09 1ri9A9 GLN 57 HE22 0.09 -0.00 0.05 -0.04 7.69 7.78 1ri9A9 THR 58 H 0.12 0.12 0.14 -0.55 8.28 8.12 1ri9A9 THR 58 HA 0.10 0.28 0.66 -0.75 4.39 4.67 1ri9A9 THR 58 HB 0.00 -0.00 -0.18 -0.04 4.32 4.10 1ri9A9 THR 58 HG23 0.06 -0.01 -0.02 -0.04 1.22 1.22 1ri9A9 THR 59 H 0.02 0.40 0.14 -0.55 8.28 8.29 1ri9A9 THR 59 HA -0.14 0.09 0.32 -0.75 4.39 3.90 1ri9A9 THR 59 HB -0.18 -0.14 0.05 -0.04 4.32 4.01 1ri9A9 THR 59 HG23 -0.53 0.01 -0.13 -0.04 1.22 0.53 1ri9A9 ASP 60 H -0.12 -0.06 -0.12 -0.55 8.40 7.55 1ri9A9 ASP 60 HA -0.09 0.29 0.78 -0.75 4.63 4.86 1ri9A9 ASP 60 HB2 -0.12 0.08 0.00 -0.04 2.71 2.64 1ri9A9 ASP 60 HB3 -0.10 -0.16 0.13 -0.04 2.70 2.52 1ri9A9 ASP 61 H -0.06 -0.04 0.06 -0.55 8.40 7.81 1ri9A9 ASP 61 HA -0.03 0.31 0.90 -0.75 4.63 5.05 1ri9A9 ASP 61 HB2 -0.04 -0.12 0.13 -0.04 2.71 2.64 1ri9A9 ASP 61 HB3 -0.03 0.06 0.01 -0.04 2.70 2.70 1ri9A9 THR 62 H -0.05 0.04 0.07 -0.55 8.28 7.79 1ri9A9 THR 62 HA -0.02 0.30 0.91 -0.75 4.39 4.82 1ri9A9 THR 62 HB -0.04 -0.06 0.25 -0.04 4.32 4.42 1ri9A9 THR 62 HG23 -0.03 0.03 0.03 -0.04 1.22 1.22 1ri9A9 LYS 63 H -0.01 0.36 -0.26 -0.55 8.42 7.96 1ri9A9 LYS 63 HA -0.01 0.22 0.65 -0.75 4.32 4.43 1ri9A9 LYS 63 HB2 -0.08 0.08 -0.12 -0.04 1.87 1.70 1ri9A9 LYS 63 HB3 -0.10 -0.28 -0.01 -0.04 1.79 1.37 1ri9A9 LYS 63 HG2 -0.16 -0.05 -0.12 -0.04 1.46 1.09 1ri9A9 LYS 63 HG3 0.05 0.23 -0.05 -0.04 1.46 1.65 1ri9A9 LYS 63 HD2 0.02 -0.10 -0.68 -0.04 1.69 0.89 1ri9A9 LYS 63 HD3 -0.08 -0.06 -0.05 -0.04 1.68 1.45 1ri9A9 LYS 63 HE2 -0.19 -0.01 -0.08 -0.04 2.99 2.67 1ri9A9 LYS 63 HE3 -0.40 0.02 -0.11 -0.04 2.99 2.46 1ri9A9 VAL 64 H 0.07 0.50 0.15 -0.55 8.24 8.42 1ri9A9 VAL 64 HA 0.15 0.19 0.85 -0.75 4.13 4.57 1ri9A9 VAL 64 HB 0.14 0.08 -0.13 -0.04 2.12 2.17 1ri9A9 VAL 64 HG13 0.19 0.02 -0.26 -0.04 0.97 0.88 1ri9A9 VAL 64 HG23 0.09 0.01 -0.11 -0.04 0.95 0.90 1ri9A9 LEU 65 H 0.19 0.39 0.07 -0.55 8.37 8.47 1ri9A9 LEU 65 HA 0.29 0.07 0.97 -0.75 4.35 4.94 1ri9A9 LEU 65 HB2 0.48 -0.01 0.04 -0.04 1.64 2.11 1ri9A9 LEU 65 HB3 0.36 0.08 0.16 -0.04 1.64 2.19 1ri9A9 LEU 65 HG 0.19 -0.11 -0.27 -0.04 1.64 1.41 1ri9A9 LEU 65 HD13 0.21 0.13 -0.02 -0.04 0.93 1.20 1ri9A9 LEU 65 HD23 0.46 -0.02 -0.04 -0.04 0.89 1.25 1ri9A9 CYS 66 H 0.12 0.25 0.24 -0.55 8.50 8.56 1ri9A9 CYS 66 HA -0.04 0.37 0.97 -0.75 4.58 5.12 1ri9A9 CYS 66 HB2 0.02 -0.08 -0.04 -0.04 2.97 2.82 1ri9A9 CYS 66 HB3 -0.03 -0.01 -0.03 -0.04 2.97 2.86 1ri9A9 ARG 67 H -0.13 0.61 0.31 -0.55 8.46 8.70 1ri9A9 ARG 67 HA -0.38 0.21 0.95 -0.75 4.34 4.37 1ri9A9 ARG 67 HB2 -0.30 0.00 -0.23 -0.04 1.90 1.32 1ri9A9 ARG 67 HB3 -0.32 -0.06 -0.11 -0.04 1.80 1.28 1ri9A9 ARG 67 HG2 -1.03 0.10 0.05 -0.04 1.67 0.76 1ri9A9 ARG 67 HG3 -2.18 -0.01 -0.09 -0.04 1.67 -0.65 1ri9A9 ARG 67 HD2 -0.53 -0.00 -0.16 -0.04 3.22 2.50 1ri9A9 ARG 67 HD3 -0.39 -0.05 -0.18 -0.04 3.22 2.56 1ri9A9 ASN 68 H -0.33 0.53 0.27 -0.55 8.53 8.46 1ri9A9 ASN 68 HA -0.14 0.20 1.01 -0.75 4.76 5.08 1ri9A9 ASN 68 HB2 -0.12 -0.17 0.05 -0.04 2.88 2.60 1ri9A9 ASN 68 HB3 -0.11 0.11 0.05 -0.04 2.79 2.79 1ri9A9 ASN 68 HD21 -0.13 0.04 -0.17 -0.04 7.03 6.73 1ri9A9 ASN 68 HD22 -0.12 0.02 -0.14 -0.04 7.74 7.46 1ri9A9 GLU 69 H -0.10 0.25 0.19 -0.55 8.60 8.39 1ri9A9 GLU 69 HA -0.11 0.12 0.38 -0.75 4.29 3.93 1ri9A9 GLU 69 HB2 -0.07 0.00 0.18 -0.04 2.09 2.16 1ri9A9 GLU 69 HB3 -0.06 0.06 -0.00 -0.04 1.99 1.94 1ri9A9 GLU 69 HG2 -0.07 0.00 0.07 -0.04 2.34 2.30 1ri9A9 GLU 69 HG3 -0.05 0.04 0.05 -0.04 2.34 2.34 1ri9A9 GLU 70 H -0.11 -0.06 -0.80 -0.55 8.60 7.08 1ri9A9 GLU 70 HA -0.06 0.12 0.34 -0.75 4.29 3.93 1ri9A9 GLU 70 HB2 -0.08 -0.02 0.04 -0.04 2.09 1.99 1ri9A9 GLU 70 HB3 -0.09 -0.04 -0.06 -0.04 1.99 1.75 1ri9A9 GLU 70 HG2 -0.06 0.01 0.01 -0.04 2.34 2.25 1ri9A9 GLU 70 HG3 -0.05 0.02 0.11 -0.04 2.34 2.37 1ri9A9 GLY 71 H -0.14 0.42 -0.61 -0.55 8.43 7.56 1ri9A9 GLY 71 HA2 -0.09 0.04 0.25 -0.51 4.01 3.70 1ri9A9 GLY 71 HA3 -0.05 0.12 0.60 -0.51 4.01 4.17 1ri9A9 LYS 72 H -0.19 0.17 -0.02 -0.55 8.42 7.82 1ri9A9 LYS 72 HA -0.01 0.13 0.76 -0.75 4.32 4.45 1ri9A9 LYS 72 HB2 -0.05 -0.11 -0.13 -0.04 1.87 1.54 1ri9A9 LYS 72 HB3 -0.10 -0.04 -0.10 -0.04 1.79 1.51 1ri9A9 LYS 72 HG2 -0.10 -0.01 -0.48 -0.04 1.46 0.84 1ri9A9 LYS 72 HG3 -0.04 0.07 -0.04 -0.04 1.46 1.41 1ri9A9 LYS 72 HD2 -0.05 0.11 -0.06 -0.04 1.69 1.64 1ri9A9 LYS 72 HD3 -0.05 -0.06 -0.06 -0.04 1.68 1.47 1ri9A9 LYS 72 HE2 -0.10 -0.03 -0.15 -0.04 2.99 2.67 1ri9A9 LYS 72 HE3 -0.10 0.03 -0.06 -0.04 2.99 2.82 1ri9A9 TYR 73 H 0.03 0.19 0.02 -0.55 8.29 7.98 1ri9A9 TYR 73 HA -0.24 0.21 0.96 -0.75 4.56 4.74 1ri9A9 TYR 73 HB2 -0.72 0.00 0.03 -0.04 3.06 2.33 1ri9A9 TYR 73 HB3 -0.59 0.06 -0.03 -0.04 2.98 2.38 1ri9A9 TYR 73 HD2 -0.43 -0.04 -0.21 -0.04 7.15 6.43 1ri9A9 TYR 73 HE2 -0.25 -0.01 -0.15 -0.04 6.85 6.40 1ri9A9 GLY 74 H -0.03 0.54 0.26 -0.55 8.43 8.65 1ri9A9 GLY 74 HA2 0.09 0.17 0.48 -0.51 4.01 4.24 1ri9A9 GLY 74 HA3 0.07 -0.02 0.10 -0.51 4.01 3.65 1ri9A9 TYR 75 H 0.39 0.64 0.27 -0.55 8.29 9.04 1ri9A9 TYR 75 HA 0.25 0.06 0.83 -0.75 4.56 4.95 1ri9A9 TYR 75 HB2 0.18 0.45 0.19 -0.04 3.06 3.84 1ri9A9 TYR 75 HB3 0.08 -0.10 -0.07 -0.04 2.98 2.85 1ri9A9 TYR 75 HD2 -0.06 -0.02 -0.02 -0.04 7.15 7.00 1ri9A9 TYR 75 HE2 -0.87 0.04 -0.09 -0.04 6.85 5.89 1ri9A9 VAL 76 H 0.28 0.24 0.08 -0.55 8.24 8.28 1ri9A9 VAL 76 HA 0.27 0.09 0.95 -0.75 4.13 4.69 1ri9A9 VAL 76 HB 0.12 0.05 0.13 -0.04 2.12 2.37 1ri9A9 VAL 76 HG13 0.24 0.03 0.04 -0.04 0.97 1.24 1ri9A9 VAL 76 HG23 0.18 0.00 -0.15 -0.04 0.95 0.94 1ri9A9 LEU 77 H -0.12 0.16 0.13 -0.55 8.37 8.00 1ri9A9 LEU 77 HA -0.13 0.11 0.66 -0.75 4.35 4.23 1ri9A9 LEU 77 HB2 -0.18 0.04 0.13 -0.04 1.64 1.59 1ri9A9 LEU 77 HB3 -0.67 -0.08 0.07 -0.04 1.64 0.92 1ri9A9 LEU 77 HG -0.08 0.04 0.04 -0.04 1.64 1.60 1ri9A9 LEU 77 HD13 -0.05 0.01 0.02 -0.04 0.93 0.87 1ri9A9 LEU 77 HD23 -0.12 -0.02 0.18 -0.04 0.89 0.89 1ri9A9 ARG 78 H -0.13 0.34 0.29 -0.55 8.46 8.41 1ri9A9 ARG 78 HA -0.07 0.11 0.22 -0.75 4.34 3.85 1ri9A9 ARG 78 HB2 -0.04 0.04 0.04 -0.04 1.90 1.89 1ri9A9 ARG 78 HB3 -0.05 0.08 0.06 -0.04 1.80 1.85 1ri9A9 ARG 78 HG2 -0.06 0.03 0.15 -0.04 1.67 1.75 1ri9A9 ARG 78 HG3 -0.10 -0.19 0.02 -0.04 1.67 1.36 1ri9A9 ARG 78 HD2 -0.04 0.04 -0.09 -0.04 3.22 3.09 1ri9A9 ARG 78 HD3 -0.04 -0.03 -0.01 -0.04 3.22 3.10 1ri9A9 SER 79 H -0.25 -0.08 -0.53 -0.55 8.46 7.05 1ri9A9 SER 79 HA -0.06 0.06 0.33 -0.75 4.49 4.07 1ri9A9 SER 79 HB2 -0.08 -0.01 0.06 -0.04 3.95 3.88 1ri9A9 SER 79 HB3 -0.37 -0.10 0.04 -0.04 3.93 3.46 1ri9A9 TYR 80 H -0.86 0.12 -0.23 -0.55 8.29 6.77 1ri9A9 TYR 80 HA 0.01 0.22 0.80 -0.75 4.56 4.83 1ri9A9 TYR 80 HB2 0.01 -0.30 0.25 -0.04 3.06 2.99 1ri9A9 TYR 80 HB3 -0.02 0.18 -0.01 -0.04 2.98 3.09 1ri9A9 TYR 80 HD2 0.03 0.04 0.10 -0.04 7.15 7.27 1ri9A9 TYR 80 HE2 0.07 0.01 0.09 -0.04 6.85 6.98 1ri9A9 LEU 81 H 0.04 0.45 -0.13 -0.55 8.37 8.18 1ri9A9 LEU 81 HA 0.11 -0.08 0.48 -0.75 4.35 4.10 1ri9A9 LEU 81 HB2 0.06 0.08 -0.14 -0.04 1.64 1.59 1ri9A9 LEU 81 HB3 -0.01 0.01 -0.24 -0.04 1.64 1.35 1ri9A9 LEU 81 HG 0.07 -0.08 -0.13 -0.04 1.64 1.47 1ri9A9 LEU 81 HD13 0.07 0.21 -0.25 -0.04 0.93 0.92 1ri9A9 LEU 81 HD23 0.08 -0.20 -0.01 -0.04 0.89 0.72 1ri9A9 ALA 82 H 0.07 0.06 0.04 -0.55 8.40 8.02 1ri9A9 ALA 82 HA 0.05 -0.01 0.35 -0.75 4.34 3.98 1ri9A9 ALA 82 HB3 0.06 0.14 0.16 -0.04 1.41 1.72 1ri9A9 ASP 83 H 0.04 0.03 0.08 -0.55 8.40 8.00 1ri9A9 ASP 83 HA 0.03 0.15 0.19 -0.75 4.63 4.24 1ri9A9 ASP 83 HB2 0.03 -0.03 0.11 -0.04 2.71 2.78 1ri9A9 ASP 83 HB3 0.02 0.04 0.06 -0.04 2.70 2.78