============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. HIS 1 0.900 22.608 10.332 -14.832 -99.200 -91.000 TYR 14 0.840 15.014 5.865 5.168 -99.200 -91.000 TYR 31 0.840 -1.524 -3.383 1.502 -99.200 -91.000 TRP 35 1.040 8.145 3.048 1.832 -99.200 -91.000 TRP6 35 1.020 7.246 3.736 3.946 -99.200 -91.000 PHE 38 1.000 16.379 3.271 1.872 -99.200 -91.000 TRP 45 1.040 7.034 -5.478 -2.137 -99.200 -91.000 TRP6 45 1.020 4.767 -5.614 -2.891 -99.200 -91.000 PHE 60 1.000 -4.105 -0.917 -4.083 -99.200 -91.000 HIS 68 0.900 -16.042 5.231 -13.669 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ap0A14 HIS 8 HA 0.01 -0.01 0.16 -0.75 4.63 4.03 1ap0A14 HIS 8 HB2 0.01 0.02 0.12 -0.04 3.26 3.36 1ap0A14 HIS 8 HB3 0.01 -0.02 0.07 -0.04 3.20 3.22 1ap0A14 HIS 8 HD2 0.00 0.01 0.07 -0.04 6.97 7.01 1ap0A14 HIS 8 HE1 0.00 -0.01 -0.01 -0.04 7.75 7.69 1ap0A14 MET 9 H -0.03 0.01 0.13 -0.55 8.47 8.03 1ap0A14 MET 9 HA -0.11 0.20 0.91 -0.75 4.52 4.77 1ap0A14 MET 9 HB2 -0.10 -0.04 0.06 -0.04 2.15 2.03 1ap0A14 MET 9 HB3 -0.07 -0.04 -0.03 -0.04 2.03 1.86 1ap0A14 MET 9 HG2 -0.14 0.01 0.08 -0.04 2.63 2.54 1ap0A14 MET 9 HG3 -0.32 0.07 -0.20 -0.04 2.56 2.08 1ap0A14 MET 9 HE3 -0.05 -0.01 -0.01 -0.04 2.10 1.99 1ap0A14 VAL 10 H -0.02 -0.01 0.18 -0.55 8.24 7.83 1ap0A14 VAL 10 HA -0.01 0.18 0.64 -0.75 4.13 4.19 1ap0A14 VAL 10 HB -0.00 -0.08 0.12 -0.04 2.12 2.12 1ap0A14 VAL 10 HG13 -0.01 0.02 0.01 -0.04 0.97 0.94 1ap0A14 VAL 10 HG23 -0.00 0.01 0.01 -0.04 0.95 0.93 1ap0A14 GLU 11 H 0.00 0.12 0.01 -0.55 8.60 8.18 1ap0A14 GLU 11 HA 0.01 0.18 0.68 -0.75 4.29 4.41 1ap0A14 GLU 11 HB2 0.01 0.10 -0.21 -0.04 2.09 1.95 1ap0A14 GLU 11 HB3 0.00 -0.04 0.12 -0.04 1.99 2.03 1ap0A14 GLU 11 HG2 0.01 0.06 -0.07 -0.04 2.34 2.29 1ap0A14 GLU 11 HG3 0.01 0.01 -0.01 -0.04 2.34 2.31 1ap0A14 GLU 12 H 0.01 0.11 -0.00 -0.55 8.60 8.17 1ap0A14 GLU 12 HA 0.00 0.11 0.67 -0.75 4.29 4.32 1ap0A14 GLU 12 HB2 0.00 0.05 0.01 -0.04 2.09 2.11 1ap0A14 GLU 12 HB3 0.00 -0.03 0.06 -0.04 1.99 1.98 1ap0A14 GLU 12 HG2 0.01 -0.04 0.04 -0.04 2.34 2.30 1ap0A14 GLU 12 HG3 0.01 0.02 -0.02 -0.04 2.34 2.31 1ap0A14 VAL 13 H 0.00 0.19 0.20 -0.55 8.24 8.07 1ap0A14 VAL 13 HA 0.01 0.18 0.90 -0.75 4.13 4.46 1ap0A14 VAL 13 HB 0.00 -0.02 0.07 -0.04 2.12 2.14 1ap0A14 VAL 13 HG13 0.00 -0.02 -0.07 -0.04 0.97 0.84 1ap0A14 VAL 13 HG23 0.01 0.07 -0.20 -0.04 0.95 0.78 1ap0A14 LEU 14 H 0.00 0.28 0.17 -0.55 8.37 8.28 1ap0A14 LEU 14 HA 0.00 0.05 0.41 -0.75 4.35 4.06 1ap0A14 LEU 14 HB2 -0.00 -0.01 0.05 -0.04 1.64 1.63 1ap0A14 LEU 14 HB3 0.00 0.19 -0.02 -0.04 1.64 1.77 1ap0A14 LEU 14 HG 0.00 -0.12 -0.36 -0.04 1.64 1.12 1ap0A14 LEU 14 HD13 -0.00 0.02 -0.49 -0.04 0.93 0.42 1ap0A14 LEU 14 HD23 0.00 -0.00 -0.17 -0.04 0.89 0.67 1ap0A14 GLU 15 H -0.00 0.15 0.10 -0.55 8.60 8.30 1ap0A14 GLU 15 HA -0.00 0.01 0.51 -0.75 4.29 4.05 1ap0A14 GLU 15 HB2 -0.00 0.05 0.12 -0.04 2.09 2.21 1ap0A14 GLU 15 HB3 -0.00 -0.01 0.04 -0.04 1.99 1.97 1ap0A14 GLU 15 HG2 -0.00 -0.02 0.03 -0.04 2.34 2.31 1ap0A14 GLU 15 HG3 -0.00 0.01 0.10 -0.04 2.34 2.42 1ap0A14 GLU 16 H -0.00 0.15 0.26 -0.55 8.60 8.46 1ap0A14 GLU 16 HA -0.01 0.11 0.38 -0.75 4.29 4.02 1ap0A14 GLU 16 HB2 -0.01 -0.01 0.25 -0.04 2.09 2.28 1ap0A14 GLU 16 HB3 -0.01 -0.12 0.09 -0.04 1.99 1.90 1ap0A14 GLU 16 HG2 -0.01 0.03 0.08 -0.04 2.34 2.39 1ap0A14 GLU 16 HG3 -0.00 0.04 0.07 -0.04 2.34 2.41 1ap0A14 GLU 17 H -0.01 0.06 -0.03 -0.55 8.60 8.07 1ap0A14 GLU 17 HA -0.02 -0.01 0.24 -0.75 4.29 3.74 1ap0A14 GLU 17 HB2 -0.01 -0.04 -0.33 -0.04 2.09 1.67 1ap0A14 GLU 17 HB3 -0.02 0.26 0.12 -0.04 1.99 2.31 1ap0A14 GLU 17 HG2 -0.02 -0.01 0.12 -0.04 2.34 2.39 1ap0A14 GLU 17 HG3 -0.02 -0.05 0.11 -0.04 2.34 2.34 1ap0A14 GLU 18 H -0.02 -0.05 -0.58 -0.55 8.60 7.40 1ap0A14 GLU 18 HA -0.05 0.11 0.77 -0.75 4.29 4.37 1ap0A14 GLU 18 HB2 -0.01 0.04 0.01 -0.04 2.09 2.08 1ap0A14 GLU 18 HB3 -0.01 0.01 0.10 -0.04 1.99 2.05 1ap0A14 GLU 18 HG2 0.04 0.09 0.03 -0.04 2.34 2.46 1ap0A14 GLU 18 HG3 -0.02 -0.09 0.10 -0.04 2.34 2.29 1ap0A14 GLU 19 H -0.12 0.19 0.16 -0.55 8.60 8.28 1ap0A14 GLU 19 HA -0.27 0.20 0.78 -0.75 4.29 4.24 1ap0A14 GLU 19 HB2 -0.10 -0.01 -0.22 -0.04 2.09 1.72 1ap0A14 GLU 19 HB3 -0.13 0.01 -0.01 -0.04 1.99 1.82 1ap0A14 GLU 19 HG2 -0.19 0.00 0.16 -0.04 2.34 2.27 1ap0A14 GLU 19 HG3 -0.08 -0.01 0.01 -0.04 2.34 2.23 1ap0A14 GLU 20 H -0.26 0.09 0.08 -0.55 8.60 7.96 1ap0A14 GLU 20 HA -0.35 0.19 0.97 -0.75 4.29 4.34 1ap0A14 GLU 20 HB2 -0.10 -0.04 0.11 -0.04 2.09 2.03 1ap0A14 GLU 20 HB3 -0.06 0.05 -0.04 -0.04 1.99 1.89 1ap0A14 GLU 20 HG2 -0.08 0.02 0.04 -0.04 2.34 2.28 1ap0A14 GLU 20 HG3 -0.13 0.02 -0.22 -0.04 2.34 1.97 1ap0A14 TYR 21 H -0.14 0.20 0.16 -0.55 8.29 7.96 1ap0A14 TYR 21 HA 0.06 0.22 0.88 -0.75 4.56 4.97 1ap0A14 TYR 21 HB2 0.01 0.02 -0.03 -0.04 3.06 3.02 1ap0A14 TYR 21 HB3 0.20 -0.14 0.07 -0.04 2.98 3.07 1ap0A14 TYR 21 HD2 -0.03 0.10 -0.08 -0.04 7.15 7.10 1ap0A14 TYR 21 HE2 -0.10 0.07 -0.17 -0.04 6.85 6.61 1ap0A14 VAL 22 H 0.38 0.09 0.12 -0.55 8.24 8.28 1ap0A14 VAL 22 HA 0.31 0.22 0.86 -0.75 4.13 4.77 1ap0A14 VAL 22 HB 0.11 -0.00 -0.11 -0.04 2.12 2.08 1ap0A14 VAL 22 HG13 0.07 0.04 0.06 -0.04 0.97 1.10 1ap0A14 VAL 22 HG23 0.12 0.04 -0.43 -0.04 0.95 0.63 1ap0A14 VAL 23 H 0.04 0.22 0.14 -0.55 8.24 8.08 1ap0A14 VAL 23 HA -0.78 0.08 0.84 -0.75 4.13 3.51 1ap0A14 VAL 23 HB -1.21 0.02 -0.03 -0.04 2.12 0.86 1ap0A14 VAL 23 HG13 -0.13 0.02 0.06 -0.04 0.97 0.88 1ap0A14 VAL 23 HG23 -0.61 -0.04 -0.14 -0.04 0.95 0.13 1ap0A14 GLU 24 H -0.39 0.41 0.27 -0.55 8.60 8.34 1ap0A14 GLU 24 HA -0.11 0.15 0.76 -0.75 4.29 4.34 1ap0A14 GLU 24 HB2 -0.13 0.16 0.20 -0.04 2.09 2.29 1ap0A14 GLU 24 HB3 -0.13 -0.01 0.03 -0.04 1.99 1.83 1ap0A14 GLU 24 HG2 -0.05 -0.01 0.03 -0.04 2.34 2.27 1ap0A14 GLU 24 HG3 -0.05 0.01 0.00 -0.04 2.34 2.27 1ap0A14 LYS 25 H -0.35 0.04 0.16 -0.55 8.42 7.72 1ap0A14 LYS 25 HA -0.17 0.02 0.28 -0.75 4.32 3.70 1ap0A14 LYS 25 HB2 -0.13 0.05 0.11 -0.04 1.87 1.86 1ap0A14 LYS 25 HB3 -0.11 0.21 0.38 -0.04 1.79 2.22 1ap0A14 LYS 25 HG2 -0.11 0.15 -0.39 -0.04 1.46 1.06 1ap0A14 LYS 25 HG3 -0.18 -0.26 -0.39 -0.04 1.46 0.60 1ap0A14 LYS 25 HD2 -0.12 -0.05 -0.14 -0.04 1.69 1.34 1ap0A14 LYS 25 HD3 -0.14 0.15 -0.19 -0.04 1.68 1.46 1ap0A14 LYS 25 HE2 -0.08 0.03 -0.02 -0.04 2.99 2.88 1ap0A14 LYS 25 HE3 -0.08 0.04 -0.03 -0.04 2.99 2.87 1ap0A14 VAL 26 H -0.14 0.17 0.15 -0.55 8.24 7.87 1ap0A14 VAL 26 HA -0.22 0.06 0.82 -0.75 4.13 4.04 1ap0A14 VAL 26 HB -0.08 0.06 0.06 -0.04 2.12 2.12 1ap0A14 VAL 26 HG13 -0.05 0.01 -0.12 -0.04 0.97 0.77 1ap0A14 VAL 26 HG23 -0.08 -0.03 -0.14 -0.04 0.95 0.66 1ap0A14 LEU 27 H -0.28 0.44 0.39 -0.55 8.37 8.38 1ap0A14 LEU 27 HA -0.30 0.20 0.92 -0.75 4.35 4.42 1ap0A14 LEU 27 HB2 -0.28 0.10 0.05 -0.04 1.64 1.46 1ap0A14 LEU 27 HB3 -0.23 0.00 -0.06 -0.04 1.64 1.31 1ap0A14 LEU 27 HG -0.16 0.05 -0.02 -0.04 1.64 1.47 1ap0A14 LEU 27 HD13 -0.20 -0.02 -0.39 -0.04 0.93 0.28 1ap0A14 LEU 27 HD23 -0.15 -0.02 -0.15 -0.04 0.89 0.53 1ap0A14 ASP 28 H -0.34 0.35 0.35 -0.55 8.40 8.21 1ap0A14 ASP 28 HA -0.82 0.12 0.41 -0.75 4.63 3.59 1ap0A14 ASP 28 HB2 -0.12 -0.08 -0.26 -0.04 2.71 2.21 1ap0A14 ASP 28 HB3 0.10 -0.01 0.13 -0.04 2.70 2.88 1ap0A14 ARG 29 H 0.27 0.31 0.24 -0.55 8.46 8.73 1ap0A14 ARG 29 HA 0.20 -0.00 0.80 -0.75 4.34 4.59 1ap0A14 ARG 29 HB2 -1.00 0.19 0.22 -0.04 1.90 1.27 1ap0A14 ARG 29 HB3 -0.97 -0.03 -0.15 -0.04 1.80 0.62 1ap0A14 ARG 29 HG2 -0.04 0.01 -0.09 -0.04 1.67 1.52 1ap0A14 ARG 29 HG3 0.10 -0.03 0.02 -0.04 1.67 1.72 1ap0A14 ARG 29 HD2 -0.06 -0.04 -0.46 -0.04 3.22 2.61 1ap0A14 ARG 29 HD3 -0.25 -0.00 -0.11 -0.04 3.22 2.81 1ap0A14 ARG 30 H 0.09 0.46 0.26 -0.55 8.46 8.72 1ap0A14 ARG 30 HA -0.01 0.11 0.63 -0.75 4.34 4.31 1ap0A14 ARG 30 HB2 -0.12 0.06 0.03 -0.04 1.90 1.83 1ap0A14 ARG 30 HB3 0.03 0.09 -0.25 -0.04 1.80 1.64 1ap0A14 ARG 30 HG2 -0.78 -0.10 -0.06 -0.04 1.67 0.69 1ap0A14 ARG 30 HG3 -0.43 -0.03 -0.19 -0.04 1.67 0.99 1ap0A14 ARG 30 HD2 -0.34 0.06 -0.10 -0.04 3.22 2.80 1ap0A14 ARG 30 HD3 -1.45 -0.02 -0.11 -0.04 3.22 1.59 1ap0A14 VAL 31 H -0.05 0.24 0.15 -0.55 8.24 8.03 1ap0A14 VAL 31 HA -0.05 0.12 0.90 -0.75 4.13 4.35 1ap0A14 VAL 31 HB -0.02 0.09 0.06 -0.04 2.12 2.21 1ap0A14 VAL 31 HG13 -0.01 -0.03 -0.30 -0.04 0.97 0.58 1ap0A14 VAL 31 HG23 0.01 -0.00 -0.13 -0.04 0.95 0.79 1ap0A14 VAL 32 H -0.06 0.05 0.14 -0.55 8.24 7.82 1ap0A14 VAL 32 HA -0.08 0.24 0.73 -0.75 4.13 4.27 1ap0A14 VAL 32 HB -0.06 -0.14 0.14 -0.04 2.12 2.02 1ap0A14 VAL 32 HG13 -0.06 0.02 -0.02 -0.04 0.97 0.87 1ap0A14 VAL 32 HG23 -0.15 0.03 -0.05 -0.04 0.95 0.74 1ap0A14 LYS 33 H -0.03 -0.28 0.09 -0.55 8.42 7.65 1ap0A14 LYS 33 HA -0.02 0.12 0.30 -0.75 4.32 3.97 1ap0A14 LYS 33 HB2 -0.01 0.01 0.03 -0.04 1.87 1.86 1ap0A14 LYS 33 HB3 -0.02 0.32 0.28 -0.04 1.79 2.33 1ap0A14 LYS 33 HG2 -0.03 -0.11 -0.61 -0.04 1.46 0.68 1ap0A14 LYS 33 HG3 -0.02 -0.09 -0.15 -0.04 1.46 1.17 1ap0A14 LYS 33 HD2 -0.02 0.07 -0.07 -0.04 1.69 1.63 1ap0A14 LYS 33 HD3 -0.02 -0.01 -0.10 -0.04 1.68 1.51 1ap0A14 LYS 33 HE2 -0.01 -0.02 -0.10 -0.04 2.99 2.81 1ap0A14 LYS 33 HE3 -0.01 0.01 -0.13 -0.04 2.99 2.82 1ap0A14 GLY 34 H -0.01 -0.10 0.17 -0.55 8.43 7.94 1ap0A14 GLY 34 HA2 0.01 0.16 0.51 -0.51 4.01 4.17 1ap0A14 GLY 34 HA3 0.00 0.12 0.34 -0.51 4.01 3.96 1ap0A14 LYS 35 H -0.00 -0.21 0.10 -0.55 8.42 7.75 1ap0A14 LYS 35 HA 0.03 0.25 0.86 -0.75 4.32 4.70 1ap0A14 LYS 35 HB2 -0.01 -0.12 0.09 -0.04 1.87 1.79 1ap0A14 LYS 35 HB3 0.01 0.06 0.10 -0.04 1.79 1.92 1ap0A14 LYS 35 HG2 0.02 0.04 0.06 -0.04 1.46 1.55 1ap0A14 LYS 35 HG3 0.01 0.07 -0.25 -0.04 1.46 1.25 1ap0A14 LYS 35 HD2 -0.00 0.04 -0.04 -0.04 1.69 1.64 1ap0A14 LYS 35 HD3 -0.01 -0.04 -0.02 -0.04 1.68 1.57 1ap0A14 LYS 35 HE2 0.01 -0.00 -0.02 -0.04 2.99 2.94 1ap0A14 LYS 35 HE3 0.03 -0.01 -0.01 -0.04 2.99 2.96 1ap0A14 VAL 36 H 0.06 0.19 -0.02 -0.55 8.24 7.93 1ap0A14 VAL 36 HA 0.05 0.02 0.45 -0.75 4.13 3.88 1ap0A14 VAL 36 HB 0.15 -0.09 0.17 -0.04 2.12 2.31 1ap0A14 VAL 36 HG13 0.25 0.04 -0.15 -0.04 0.97 1.07 1ap0A14 VAL 36 HG23 0.07 0.00 -0.01 -0.04 0.95 0.97 1ap0A14 GLU 37 H 0.05 0.40 0.42 -0.55 8.60 8.92 1ap0A14 GLU 37 HA 0.30 0.30 0.89 -0.75 4.29 5.03 1ap0A14 GLU 37 HB2 -0.01 0.07 0.17 -0.04 2.09 2.27 1ap0A14 GLU 37 HB3 0.54 -0.11 0.03 -0.04 1.99 2.41 1ap0A14 GLU 37 HG2 0.10 -0.00 -0.31 -0.04 2.34 2.09 1ap0A14 GLU 37 HG3 -0.06 0.09 0.06 -0.04 2.34 2.39 1ap0A14 TYR 38 H 0.52 0.16 0.33 -0.55 8.29 8.75 1ap0A14 TYR 38 HA 0.26 0.17 1.09 -0.75 4.56 5.33 1ap0A14 TYR 38 HB2 0.16 0.03 0.07 -0.04 3.06 3.28 1ap0A14 TYR 38 HB3 0.06 -0.02 -0.02 -0.04 2.98 2.96 1ap0A14 TYR 38 HD2 0.15 -0.01 -0.24 -0.04 7.15 7.01 1ap0A14 TYR 38 HE2 0.24 -0.01 -0.11 -0.04 6.85 6.92 1ap0A14 LEU 39 H -0.52 0.42 0.19 -0.55 8.37 7.91 1ap0A14 LEU 39 HA -0.91 0.17 0.45 -0.75 4.35 3.31 1ap0A14 LEU 39 HB2 -3.15 -0.00 -0.05 -0.04 1.64 -1.60 1ap0A14 LEU 39 HB3 -0.78 -0.07 0.08 -0.04 1.64 0.82 1ap0A14 LEU 39 HG -0.55 -0.04 -0.20 -0.04 1.64 0.82 1ap0A14 LEU 39 HD13 -1.69 0.02 -0.45 -0.04 0.93 -1.23 1ap0A14 LEU 39 HD23 -0.25 0.03 -0.11 -0.04 0.89 0.52 1ap0A14 LEU 40 H -0.12 0.38 0.32 -0.55 8.37 8.40 1ap0A14 LEU 40 HA -0.29 0.10 1.09 -0.75 4.35 4.49 1ap0A14 LEU 40 HB2 -0.93 -0.07 -0.02 -0.04 1.64 0.58 1ap0A14 LEU 40 HB3 -0.51 0.11 0.08 -0.04 1.64 1.28 1ap0A14 LEU 40 HG 0.07 0.26 -0.03 -0.04 1.64 1.90 1ap0A14 LEU 40 HD13 -0.03 -0.01 -0.06 -0.04 0.93 0.79 1ap0A14 LEU 40 HD23 -0.04 -0.01 -0.37 -0.04 0.89 0.42 1ap0A14 LYS 41 H -0.37 0.59 0.24 -0.55 8.42 8.33 1ap0A14 LYS 41 HA -0.13 -0.02 0.80 -0.75 4.32 4.22 1ap0A14 LYS 41 HB2 -0.15 0.07 0.02 -0.04 1.87 1.77 1ap0A14 LYS 41 HB3 -0.19 -0.02 0.18 -0.04 1.79 1.72 1ap0A14 LYS 41 HG2 -0.09 -0.07 -0.15 -0.04 1.46 1.11 1ap0A14 LYS 41 HG3 -0.06 -0.08 -0.23 -0.04 1.46 1.05 1ap0A14 LYS 41 HD2 -0.05 0.34 0.07 -0.04 1.69 2.00 1ap0A14 LYS 41 HD3 -0.09 -0.03 -0.01 -0.04 1.68 1.51 1ap0A14 LYS 41 HE2 -0.07 -0.11 -0.04 -0.04 2.99 2.74 1ap0A14 LYS 41 HE3 -0.04 0.09 0.02 -0.04 2.99 3.02 1ap0A14 TRP 42 H 0.14 0.12 0.18 -0.55 7.97 7.87 1ap0A14 TRP 42 HA -0.00 0.20 0.83 -0.75 4.62 4.90 1ap0A14 TRP 42 HB2 -0.02 -0.05 0.18 -0.04 3.23 3.30 1ap0A14 TRP 42 HB3 0.04 -0.02 0.11 -0.04 3.23 3.32 1ap0A14 TRP 42 HD1 -0.10 -0.09 0.10 -0.04 7.22 7.09 1ap0A14 TRP 42 HE1 -0.07 0.22 0.10 -0.04 10.20 10.41 1ap0A14 TRP 42 HE3 0.09 0.17 -0.37 -0.04 7.59 7.44 1ap0A14 TRP 42 HZ2 0.02 0.03 -0.06 -0.04 7.44 7.39 1ap0A14 TRP 42 HZ3 0.06 0.02 -0.28 -0.04 7.13 6.89 1ap0A14 TRP 42 HH2 0.03 0.01 -0.09 -0.04 7.19 7.10 1ap0A14 LYS 43 H 0.16 0.36 0.21 -0.55 8.42 8.60 1ap0A14 LYS 43 HA 0.07 0.45 0.70 -0.75 4.32 4.79 1ap0A14 LYS 43 HB2 0.04 0.05 0.10 -0.04 1.87 2.02 1ap0A14 LYS 43 HB3 0.02 0.01 0.02 -0.04 1.79 1.80 1ap0A14 LYS 43 HG2 0.12 -0.07 -0.04 -0.04 1.46 1.43 1ap0A14 LYS 43 HG3 0.09 0.04 -0.16 -0.04 1.46 1.39 1ap0A14 LYS 43 HD2 0.01 0.03 -0.05 -0.04 1.69 1.65 1ap0A14 LYS 43 HD3 0.02 -0.01 -0.19 -0.04 1.68 1.47 1ap0A14 LYS 43 HE2 0.06 -0.04 -0.09 -0.04 2.99 2.87 1ap0A14 LYS 43 HE3 0.04 0.03 -0.05 -0.04 2.99 2.96 1ap0A14 GLY 44 H 0.22 -0.04 -0.42 -0.55 8.43 7.64 1ap0A14 GLY 44 HA2 0.14 0.22 0.62 -0.51 4.01 4.48 1ap0A14 GLY 44 HA3 -0.04 -0.06 0.30 -0.51 4.01 3.69 1ap0A14 PHE 45 H 0.10 -0.05 -0.09 -0.55 8.34 7.75 1ap0A14 PHE 45 HA -0.17 0.21 0.70 -0.75 4.62 4.60 1ap0A14 PHE 45 HB2 -0.15 -0.12 0.14 -0.04 3.15 2.98 1ap0A14 PHE 45 HB3 -0.11 0.05 -0.03 -0.04 3.06 2.94 1ap0A14 PHE 45 HD2 -0.37 -0.06 -0.03 -0.04 7.28 6.77 1ap0A14 PHE 45 HE2 -0.32 -0.00 -0.06 -0.04 7.38 6.96 1ap0A14 PHE 45 HZ 0.02 0.01 -0.05 -0.04 7.32 7.27 1ap0A14 SER 46 H 0.14 0.05 0.08 -0.55 8.46 8.18 1ap0A14 SER 46 HA 0.04 0.28 0.61 -0.75 4.49 4.67 1ap0A14 SER 46 HB2 0.03 -0.08 0.11 -0.04 3.95 3.96 1ap0A14 SER 46 HB3 0.06 0.16 -0.17 -0.04 3.93 3.94 1ap0A14 ASP 47 H 0.02 0.22 0.07 -0.55 8.40 8.17 1ap0A14 ASP 47 HA 0.01 0.15 0.54 -0.75 4.63 4.58 1ap0A14 ASP 47 HB2 0.01 0.01 0.09 -0.04 2.71 2.77 1ap0A14 ASP 47 HB3 -0.00 0.02 0.15 -0.04 2.70 2.83 1ap0A14 GLU 48 H 0.02 -0.03 -0.77 -0.55 8.60 7.28 1ap0A14 GLU 48 HA -0.02 -0.02 0.34 -0.75 4.29 3.83 1ap0A14 GLU 48 HB2 -0.03 -0.01 0.09 -0.04 2.09 2.11 1ap0A14 GLU 48 HB3 -0.02 0.26 0.03 -0.04 1.99 2.22 1ap0A14 GLU 48 HG2 -0.00 -0.12 -0.15 -0.04 2.34 2.04 1ap0A14 GLU 48 HG3 -0.01 0.04 0.01 -0.04 2.34 2.34 1ap0A14 ASP 49 H 0.05 0.20 0.12 -0.55 8.40 8.22 1ap0A14 ASP 49 HA -0.01 0.23 0.70 -0.75 4.63 4.79 1ap0A14 ASP 49 HB2 -0.12 0.09 0.08 -0.04 2.71 2.72 1ap0A14 ASP 49 HB3 0.06 -0.13 0.10 -0.04 2.70 2.69 1ap0A14 ASN 50 H 0.01 -0.12 0.01 -0.55 8.53 7.89 1ap0A14 ASN 50 HA -0.11 0.25 0.41 -0.75 4.76 4.55 1ap0A14 ASN 50 HB2 -0.06 0.18 -0.20 -0.04 2.88 2.76 1ap0A14 ASN 50 HB3 -0.24 -0.05 -0.02 -0.04 2.79 2.43 1ap0A14 ASN 50 HD21 -0.03 0.06 -0.18 -0.04 7.03 6.84 1ap0A14 ASN 50 HD22 -0.06 0.02 -0.13 -0.04 7.74 7.53 1ap0A14 THR 51 H 0.26 0.23 0.23 -0.55 8.28 8.45 1ap0A14 THR 51 HA -0.03 0.25 0.95 -0.75 4.39 4.81 1ap0A14 THR 51 HB -0.10 -0.08 0.10 -0.04 4.32 4.19 1ap0A14 THR 51 HG23 -0.20 0.02 -0.06 -0.04 1.22 0.94 1ap0A14 TRP 52 H 0.22 0.20 0.14 -0.55 7.97 7.99 1ap0A14 TRP 52 HA 0.13 0.16 0.44 -0.75 4.62 4.59 1ap0A14 TRP 52 HB2 0.02 0.03 0.13 -0.04 3.23 3.37 1ap0A14 TRP 52 HB3 0.05 -0.03 -0.04 -0.04 3.23 3.16 1ap0A14 TRP 52 HD1 0.00 0.06 0.03 -0.04 7.22 7.27 1ap0A14 TRP 52 HE1 0.00 0.06 -0.06 -0.04 10.20 10.16 1ap0A14 TRP 52 HE3 0.03 -0.13 -0.37 -0.04 7.59 7.08 1ap0A14 TRP 52 HZ2 -0.01 0.05 -0.11 -0.04 7.44 7.33 1ap0A14 TRP 52 HZ3 -0.08 -0.09 -0.17 -0.04 7.13 6.75 1ap0A14 TRP 52 HH2 -0.03 0.05 -0.26 -0.04 7.19 6.92 1ap0A14 GLU 53 H 0.36 0.17 0.37 -0.55 8.60 8.96 1ap0A14 GLU 53 HA 0.18 0.24 0.91 -0.75 4.29 4.86 1ap0A14 GLU 53 HB2 0.31 0.03 0.05 -0.04 2.09 2.44 1ap0A14 GLU 53 HB3 0.21 0.00 -0.05 -0.04 1.99 2.11 1ap0A14 GLU 53 HG2 0.09 -0.02 0.01 -0.04 2.34 2.38 1ap0A14 GLU 53 HG3 0.07 0.15 -0.00 -0.04 2.34 2.52 1ap0A14 PRO 54 HA 0.17 0.35 0.63 -0.51 4.44 5.07 1ap0A14 PRO 54 HB2 0.08 -0.09 0.06 -0.04 2.28 2.29 1ap0A14 PRO 54 HB3 0.09 0.10 0.10 -0.04 2.02 2.26 1ap0A14 PRO 54 HG2 0.07 -0.01 0.12 -0.04 2.03 2.18 1ap0A14 PRO 54 HG3 0.07 0.11 0.09 -0.04 2.03 2.25 1ap0A14 PRO 54 HD2 0.11 0.09 0.23 -0.04 3.68 4.07 1ap0A14 PRO 54 HD3 0.11 0.23 0.23 -0.04 3.65 4.17 1ap0A14 GLU 55 H 0.21 0.50 0.26 -0.55 8.60 9.02 1ap0A14 GLU 55 HA 0.06 0.05 0.43 -0.75 4.29 4.08 1ap0A14 GLU 55 HB2 0.02 0.03 0.08 -0.04 2.09 2.18 1ap0A14 GLU 55 HB3 0.23 0.03 0.03 -0.04 1.99 2.24 1ap0A14 GLU 55 HG2 0.23 -0.02 0.01 -0.04 2.34 2.52 1ap0A14 GLU 55 HG3 0.13 -0.08 -0.03 -0.04 2.34 2.32 1ap0A14 GLU 56 H 0.09 0.00 -0.55 -0.55 8.60 7.59 1ap0A14 GLU 56 HA 0.04 0.13 0.43 -0.75 4.29 4.14 1ap0A14 GLU 56 HB2 0.06 -0.08 0.05 -0.04 2.09 2.07 1ap0A14 GLU 56 HB3 0.04 0.05 0.03 -0.04 1.99 2.07 1ap0A14 GLU 56 HG2 0.04 0.06 0.06 -0.04 2.34 2.45 1ap0A14 GLU 56 HG3 0.05 -0.07 -0.00 -0.04 2.34 2.28 1ap0A14 ASN 57 H 0.06 0.08 -0.57 -0.55 8.53 7.55 1ap0A14 ASN 57 HA 0.03 0.20 0.77 -0.75 4.76 5.01 1ap0A14 ASN 57 HB2 0.05 -0.02 0.01 -0.04 2.88 2.89 1ap0A14 ASN 57 HB3 0.04 -0.03 -0.05 -0.04 2.79 2.71 1ap0A14 ASN 57 HD21 0.03 -0.02 -0.03 -0.04 7.03 6.97 1ap0A14 ASN 57 HD22 0.02 0.00 -0.03 -0.04 7.74 7.69 1ap0A14 LEU 58 H 0.07 0.25 0.13 -0.55 8.37 8.27 1ap0A14 LEU 58 HA 0.09 -0.03 0.34 -0.75 4.35 3.99 1ap0A14 LEU 58 HB2 0.04 0.03 0.10 -0.04 1.64 1.77 1ap0A14 LEU 58 HB3 0.01 -0.11 -0.06 -0.04 1.64 1.43 1ap0A14 LEU 58 HG 0.16 0.03 0.00 -0.04 1.64 1.79 1ap0A14 LEU 58 HD13 0.15 0.00 -0.17 -0.04 0.93 0.87 1ap0A14 LEU 58 HD23 0.17 -0.02 -0.04 -0.04 0.89 0.96 1ap0A14 ASP 59 H 0.06 0.09 0.12 -0.55 8.40 8.13 1ap0A14 ASP 59 HA 0.01 0.24 0.76 -0.75 4.63 4.88 1ap0A14 ASP 59 HB2 0.03 0.06 0.14 -0.04 2.71 2.90 1ap0A14 ASP 59 HB3 0.03 -0.05 0.23 -0.04 2.70 2.87 1ap0A14 CYS 60 H -0.01 0.21 -0.62 -0.55 8.50 7.53 1ap0A14 CYS 60 HA -0.01 0.28 0.95 -0.75 4.58 5.03 1ap0A14 CYS 60 HB2 -0.05 -0.02 0.15 -0.04 2.97 3.01 1ap0A14 CYS 60 HB3 -0.05 -0.05 0.10 -0.04 2.97 2.93 1ap0A14 PRO 61 HA -0.04 0.09 0.42 -0.51 4.44 4.40 1ap0A14 PRO 61 HB2 -0.01 0.06 0.05 -0.04 2.28 2.34 1ap0A14 PRO 61 HB3 -0.01 0.09 0.04 -0.04 2.02 2.10 1ap0A14 PRO 61 HG2 -0.01 0.05 -0.05 -0.04 2.03 1.99 1ap0A14 PRO 61 HG3 -0.01 0.11 -0.03 -0.04 2.03 2.06 1ap0A14 PRO 61 HD2 -0.01 0.14 0.10 -0.04 3.68 3.86 1ap0A14 PRO 61 HD3 -0.01 0.17 -0.68 -0.04 3.65 3.09 1ap0A14 ASP 62 H -0.03 0.05 -0.61 -0.55 8.40 7.26 1ap0A14 ASP 62 HA -0.01 0.23 0.62 -0.75 4.63 4.72 1ap0A14 ASP 62 HB2 -0.02 0.04 0.04 -0.04 2.71 2.73 1ap0A14 ASP 62 HB3 -0.03 -0.02 0.02 -0.04 2.70 2.63 1ap0A14 LEU 63 H -0.04 0.13 -0.03 -0.55 8.37 7.89 1ap0A14 LEU 63 HA 0.01 0.19 0.54 -0.75 4.35 4.33 1ap0A14 LEU 63 HB2 -0.07 0.06 -0.00 -0.04 1.64 1.59 1ap0A14 LEU 63 HB3 -0.04 -0.02 0.10 -0.04 1.64 1.63 1ap0A14 LEU 63 HG -0.05 -0.03 -0.05 -0.04 1.64 1.47 1ap0A14 LEU 63 HD13 -0.10 0.02 -0.02 -0.04 0.93 0.79 1ap0A14 LEU 63 HD23 -0.10 0.01 0.01 -0.04 0.89 0.77 1ap0A14 ILE 64 H -0.05 0.20 -0.27 -0.55 8.25 7.58 1ap0A14 ILE 64 HA -0.03 0.10 0.44 -0.75 4.18 3.94 1ap0A14 ILE 64 HB -0.08 -0.05 0.11 -0.04 1.89 1.83 1ap0A14 ILE 64 HG12 -0.59 -0.02 -0.03 -0.04 1.49 0.80 1ap0A14 ILE 64 HG13 -0.19 0.03 0.06 -0.04 1.21 1.07 1ap0A14 ILE 64 HG23 -0.11 0.02 -0.15 -0.04 0.93 0.65 1ap0A14 ILE 64 HD13 -0.15 -0.01 -0.20 -0.04 0.88 0.47 1ap0A14 ALA 65 H -0.01 0.27 -0.36 -0.55 8.40 7.76 1ap0A14 ALA 65 HA 0.00 0.08 0.48 -0.75 4.34 4.15 1ap0A14 ALA 65 HB3 -0.00 0.04 0.09 -0.04 1.41 1.50 1ap0A14 GLU 66 H 0.04 0.00 -0.92 -0.55 8.60 7.17 1ap0A14 GLU 66 HA 0.03 0.16 0.73 -0.75 4.29 4.47 1ap0A14 GLU 66 HB2 0.02 0.11 0.10 -0.04 2.09 2.28 1ap0A14 GLU 66 HB3 0.04 -0.11 0.21 -0.04 1.99 2.09 1ap0A14 GLU 66 HG2 0.06 -0.01 -0.14 -0.04 2.34 2.21 1ap0A14 GLU 66 HG3 0.04 -0.01 0.11 -0.04 2.34 2.44 1ap0A14 PHE 67 H 0.17 0.31 -0.16 -0.55 8.34 8.11 1ap0A14 PHE 67 HA 0.02 0.18 0.78 -0.75 4.62 4.85 1ap0A14 PHE 67 HB2 0.03 0.00 0.00 -0.04 3.15 3.14 1ap0A14 PHE 67 HB3 0.08 0.13 0.11 -0.04 3.06 3.33 1ap0A14 PHE 67 HD2 0.16 0.01 -0.05 -0.04 7.28 7.36 1ap0A14 PHE 67 HE2 0.02 -0.03 -0.07 -0.04 7.38 7.26 1ap0A14 PHE 67 HZ 0.02 -0.02 0.08 -0.04 7.32 7.37 1ap0A14 LEU 68 H 0.01 0.28 -0.11 -0.55 8.37 8.01 1ap0A14 LEU 68 HA -0.37 0.13 0.66 -0.75 4.35 4.02 1ap0A14 LEU 68 HB2 -0.03 -0.04 0.06 -0.04 1.64 1.59 1ap0A14 LEU 68 HB3 0.03 0.09 0.12 -0.04 1.64 1.84 1ap0A14 LEU 68 HG -0.01 -0.10 0.04 -0.04 1.64 1.52 1ap0A14 LEU 68 HD13 -0.02 -0.01 -0.36 -0.04 0.93 0.50 1ap0A14 LEU 68 HD23 0.02 -0.07 -0.35 -0.04 0.89 0.45 1ap0A14 GLN 69 H -0.03 0.09 -0.51 -0.55 8.47 7.47 1ap0A14 GLN 69 HA -0.03 0.11 0.49 -0.75 4.36 4.18 1ap0A14 GLN 69 HB2 -0.00 0.14 0.13 -0.04 2.15 2.38 1ap0A14 GLN 69 HB3 0.00 0.03 0.05 -0.04 2.02 2.06 1ap0A14 GLN 69 HG2 -0.00 -0.01 -0.18 -0.04 2.40 2.17 1ap0A14 GLN 69 HG3 -0.00 -0.03 0.03 -0.04 2.39 2.35 1ap0A14 GLN 69 HE21 0.01 -0.02 -0.01 -0.04 6.97 6.91 1ap0A14 GLN 69 HE22 0.01 0.01 -0.04 -0.04 7.69 7.63 1ap0A14 SER 70 H -0.02 0.17 -0.36 -0.55 8.46 7.70 1ap0A14 SER 70 HA 0.01 0.17 0.16 -0.75 4.49 4.07 1ap0A14 SER 70 HB2 0.04 0.01 -0.10 -0.04 3.95 3.86 1ap0A14 SER 70 HB3 0.04 0.03 0.06 -0.04 3.93 4.02 1ap0A14 GLN 71 H -0.13 0.16 -0.58 -0.55 8.47 7.38 1ap0A14 GLN 71 HA -0.05 0.03 0.29 -0.75 4.36 3.87 1ap0A14 GLN 71 HB2 -0.18 0.12 0.01 -0.04 2.15 2.05 1ap0A14 GLN 71 HB3 -0.10 -0.01 -0.04 -0.04 2.02 1.83 1ap0A14 GLN 71 HG2 -0.20 -0.02 0.01 -0.04 2.40 2.15 1ap0A14 GLN 71 HG3 -0.45 0.02 0.05 -0.04 2.39 1.97 1ap0A14 GLN 71 HE21 -0.00 -0.02 0.02 -0.04 6.97 6.93 1ap0A14 GLN 71 HE22 -0.10 -0.02 0.02 -0.04 7.69 7.55 1ap0A14 LYS 72 H -0.05 0.25 -0.71 -0.55 8.42 7.36 1ap0A14 LYS 72 HA -0.02 0.05 0.55 -0.75 4.32 4.14 1ap0A14 LYS 72 HB2 -0.02 0.17 0.09 -0.04 1.87 2.08 1ap0A14 LYS 72 HB3 -0.01 -0.07 0.06 -0.04 1.79 1.73 1ap0A14 LYS 72 HG2 -0.02 -0.06 0.00 -0.04 1.46 1.35 1ap0A14 LYS 72 HG3 -0.04 -0.02 -0.06 -0.04 1.46 1.30 1ap0A14 LYS 72 HD2 -0.03 0.18 0.03 -0.04 1.69 1.82 1ap0A14 LYS 72 HD3 -0.02 -0.01 0.05 -0.04 1.68 1.66 1ap0A14 LYS 72 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.90 1ap0A14 LYS 72 HE3 -0.01 -0.04 -0.04 -0.04 2.99 2.86 1ap0A14 THR 73 H -0.01 0.30 -0.39 -0.55 8.28 7.64 1ap0A14 THR 73 HA 0.00 -0.11 0.38 -0.75 4.39 3.91 1ap0A14 THR 73 HB -0.00 0.21 0.11 -0.04 4.32 4.60 1ap0A14 THR 73 HG23 0.00 -0.00 -0.12 -0.04 1.22 1.05 1ap0A14 ALA 74 H 0.03 0.16 -0.01 -0.55 8.40 8.03 1ap0A14 ALA 74 HA 0.05 0.20 0.93 -0.75 4.34 4.76 1ap0A14 ALA 74 HB3 0.05 0.06 0.10 -0.04 1.41 1.57 1ap0A14 HIS 75 H 0.09 0.20 -0.10 -0.55 8.41 8.05 1ap0A14 HIS 75 HA 0.00 0.03 0.26 -0.75 4.63 4.17 1ap0A14 HIS 75 HB2 0.01 -0.06 -0.37 -0.04 3.26 2.80 1ap0A14 HIS 75 HB3 0.01 0.14 0.32 -0.04 3.20 3.63 1ap0A14 HIS 75 HD2 0.01 0.01 0.09 -0.04 6.97 7.03 1ap0A14 HIS 75 HE1 0.00 0.00 0.01 -0.04 7.75 7.73 1ap0A14 GLU 76 H 0.01 -0.08 -0.25 -0.55 8.60 7.72 1ap0A14 GLU 76 HA -0.03 0.29 0.90 -0.75 4.29 4.70 1ap0A14 GLU 76 HB2 0.02 0.08 -0.17 -0.04 2.09 1.98 1ap0A14 GLU 76 HB3 0.00 -0.06 0.04 -0.04 1.99 1.93 1ap0A14 GLU 76 HG2 -0.01 -0.03 -0.05 -0.04 2.34 2.21 1ap0A14 GLU 76 HG3 0.01 0.05 -0.01 -0.04 2.34 2.35 1ap0A14 THR 77 H -0.01 0.08 0.03 -0.55 8.28 7.83 1ap0A14 THR 77 HA -0.03 0.16 0.67 -0.75 4.39 4.44 1ap0A14 THR 77 HB -0.01 0.05 0.08 -0.04 4.32 4.40 1ap0A14 THR 77 HG23 -0.01 0.02 0.07 -0.04 1.22 1.27 1ap0A14 ASP 78 H -0.07 0.28 -0.85 -0.55 8.40 7.21 1ap0A14 ASP 78 HA -0.03 0.26 0.82 -0.75 4.63 4.92 1ap0A14 ASP 78 HB2 -0.07 -0.19 -0.12 -0.04 2.71 2.29 1ap0A14 ASP 78 HB3 -0.09 0.06 0.16 -0.04 2.70 2.78 1ap0A14 LYS 79 H -0.04 0.15 -0.44 -0.55 8.42 7.53 1ap0A14 LYS 79 HA -0.03 0.07 0.32 -0.75 4.32 3.93 1ap0A14 LYS 79 HB2 -0.08 -0.04 -0.53 -0.04 1.87 1.17 1ap0A14 LYS 79 HB3 -0.05 -0.02 0.01 -0.04 1.79 1.69 1ap0A14 LYS 79 HG2 -0.03 -0.06 0.06 -0.04 1.46 1.39 1ap0A14 LYS 79 HG3 -0.04 0.15 0.29 -0.04 1.46 1.82 1ap0A14 LYS 79 HD2 -0.05 -0.03 0.04 -0.04 1.69 1.62 1ap0A14 LYS 79 HD3 -0.11 -0.01 -0.02 -0.04 1.68 1.50 1ap0A14 LYS 79 HE2 -0.03 -0.02 -0.01 -0.04 2.99 2.89 1ap0A14 LYS 79 HE3 -0.02 -0.01 -0.00 -0.04 2.99 2.91 1ap0A14 SER 80 H -0.04 0.19 -0.04 -0.55 8.46 8.02 1ap0A14 SER 80 HA -0.02 0.12 0.25 -0.75 4.49 4.09 1ap0A14 SER 80 HB2 -0.02 0.04 0.07 -0.04 3.95 4.00 1ap0A14 SER 80 HB3 -0.01 0.03 0.07 -0.04 3.93 3.97