============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. TRP 22 1.040 1.351 -4.779 -1.482 -99.200 -91.000 TRP6 22 1.020 2.451 -2.812 -0.670 -99.200 -91.000 HIS 23 0.900 1.082 -2.401 -8.147 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pmrA2 SER 1 HA 0.01 -0.02 0.08 -0.75 4.49 3.80 1pmrA2 SER 1 HB2 0.00 0.03 0.03 -0.04 3.95 3.97 1pmrA2 SER 1 HB3 0.00 0.00 0.06 -0.04 3.93 3.95 1pmrA2 SER 2 H 0.01 0.29 0.03 -0.55 8.46 8.25 1pmrA2 SER 2 HA 0.01 -0.14 0.01 -0.75 4.49 3.61 1pmrA2 SER 2 HB2 0.00 -0.32 -0.55 -0.04 3.95 3.05 1pmrA2 SER 2 HB3 -0.01 0.43 -0.42 -0.04 3.93 3.89 1pmrA2 VAL 3 H 0.02 -0.05 -0.03 -0.55 8.24 7.64 1pmrA2 VAL 3 HA 0.05 0.16 0.45 -0.75 4.13 4.03 1pmrA2 VAL 3 HB 0.08 -0.16 0.33 -0.04 2.12 2.32 1pmrA2 VAL 3 HG13 0.17 0.04 -0.01 -0.04 0.97 1.13 1pmrA2 VAL 3 HG23 0.07 0.01 0.16 -0.04 0.95 1.14 1pmrA2 ASP 4 H 0.04 0.45 0.20 -0.55 8.40 8.54 1pmrA2 ASP 4 HA 0.06 0.09 0.37 -0.75 4.63 4.39 1pmrA2 ASP 4 HB2 0.03 0.02 0.18 -0.04 2.71 2.90 1pmrA2 ASP 4 HB3 0.03 -0.00 0.07 -0.04 2.70 2.76 1pmrA2 ILE 5 H 0.14 0.67 0.32 -0.55 8.25 8.83 1pmrA2 ILE 5 HA 0.05 0.14 0.77 -0.75 4.18 4.38 1pmrA2 ILE 5 HB 0.16 -0.04 -0.05 -0.04 1.89 1.91 1pmrA2 ILE 5 HG12 -0.02 0.00 -0.15 -0.04 1.49 1.28 1pmrA2 ILE 5 HG13 -0.00 0.09 -0.01 -0.04 1.21 1.25 1pmrA2 ILE 5 HG23 0.15 0.02 -0.05 -0.04 0.93 1.01 1pmrA2 ILE 5 HD13 0.04 0.00 -0.26 -0.04 0.88 0.62 1pmrA2 LEU 6 H 0.02 0.17 0.03 -0.55 8.37 8.05 1pmrA2 LEU 6 HA 0.02 -0.05 0.96 -0.75 4.35 4.53 1pmrA2 LEU 6 HB2 0.01 -0.06 -0.20 -0.04 1.64 1.35 1pmrA2 LEU 6 HB3 0.02 0.10 -0.89 -0.04 1.64 0.82 1pmrA2 LEU 6 HG 0.04 -0.06 -0.76 -0.04 1.64 0.81 1pmrA2 LEU 6 HD13 0.02 0.05 -0.09 -0.04 0.93 0.87 1pmrA2 LEU 6 HD23 0.02 0.06 -0.17 -0.04 0.89 0.76 1pmrA2 VAL 7 H -0.00 0.09 -0.17 -0.55 8.24 7.61 1pmrA2 VAL 7 HA -0.03 0.30 0.88 -0.75 4.13 4.53 1pmrA2 VAL 7 HB -0.01 -0.16 0.42 -0.04 2.12 2.32 1pmrA2 VAL 7 HG13 -0.03 -0.04 -0.14 -0.04 0.97 0.73 1pmrA2 VAL 7 HG23 -0.04 0.04 -0.28 -0.04 0.95 0.62 1pmrA2 PRO 8 HA -0.01 0.13 0.35 -0.51 4.44 4.40 1pmrA2 PRO 8 HB2 -0.01 0.04 0.11 -0.04 2.28 2.38 1pmrA2 PRO 8 HB3 -0.00 0.02 0.03 -0.04 2.02 2.03 1pmrA2 PRO 8 HG2 -0.01 0.07 -0.06 -0.04 2.03 1.99 1pmrA2 PRO 8 HG3 -0.01 0.04 -0.04 -0.04 2.03 1.98 1pmrA2 PRO 8 HD2 -0.03 0.20 0.08 -0.04 3.68 3.90 1pmrA2 PRO 8 HD3 -0.02 0.12 -0.35 -0.04 3.65 3.37 1pmrA2 ASP 9 H -0.02 0.06 -0.92 -0.55 8.40 6.98 1pmrA2 ASP 9 HA -0.01 0.15 0.63 -0.75 4.63 4.65 1pmrA2 ASP 9 HB2 -0.02 -0.07 -0.02 -0.04 2.71 2.56 1pmrA2 ASP 9 HB3 -0.02 0.13 0.10 -0.04 2.70 2.87 1pmrA2 LEU 10 H -0.01 0.17 -0.64 -0.55 8.37 7.35 1pmrA2 LEU 10 HA -0.01 0.01 0.39 -0.75 4.35 3.98 1pmrA2 LEU 10 HB2 -0.00 -0.01 0.09 -0.04 1.64 1.68 1pmrA2 LEU 10 HB3 -0.00 -0.07 -0.04 -0.04 1.64 1.49 1pmrA2 LEU 10 HG -0.00 0.07 0.20 -0.04 1.64 1.87 1pmrA2 LEU 10 HD13 -0.00 -0.06 0.04 -0.04 0.93 0.87 1pmrA2 LEU 10 HD23 -0.00 -0.03 0.05 -0.04 0.89 0.87 1pmrA2 PRO 11 HA -0.00 0.03 0.41 -0.51 4.44 4.37 1pmrA2 PRO 11 HB2 -0.00 -0.01 0.04 -0.04 2.28 2.26 1pmrA2 PRO 11 HB3 -0.00 0.01 0.07 -0.04 2.02 2.05 1pmrA2 PRO 11 HG2 -0.01 0.05 -0.08 -0.04 2.03 1.96 1pmrA2 PRO 11 HG3 -0.00 0.03 0.01 -0.04 2.03 2.03 1pmrA2 PRO 11 HD2 -0.01 0.00 -0.25 -0.04 3.68 3.39 1pmrA2 PRO 11 HD3 -0.00 0.08 0.07 -0.04 3.65 3.75 1pmrA2 GLU 12 H -0.01 0.06 0.11 -0.55 8.60 8.21 1pmrA2 GLU 12 HA -0.01 -0.03 0.30 -0.75 4.29 3.79 1pmrA2 GLU 12 HB2 -0.01 -0.12 -0.33 -0.04 2.09 1.59 1pmrA2 GLU 12 HB3 -0.01 0.34 0.23 -0.04 1.99 2.51 1pmrA2 GLU 12 HG2 -0.01 -0.03 0.03 -0.04 2.34 2.30 1pmrA2 GLU 12 HG3 -0.01 0.03 0.17 -0.04 2.34 2.49 1pmrA2 SER 13 H -0.00 -0.07 -0.12 -0.55 8.46 7.71 1pmrA2 SER 13 HA -0.00 -0.09 0.34 -0.75 4.49 3.98 1pmrA2 SER 13 HB2 -0.00 -0.07 -0.03 -0.04 3.95 3.80 1pmrA2 SER 13 HB3 -0.01 0.22 -0.10 -0.04 3.93 4.01 1pmrA2 VAL 14 H -0.00 0.07 -0.07 -0.55 8.24 7.68 1pmrA2 VAL 14 HA -0.01 0.11 0.56 -0.75 4.13 4.04 1pmrA2 VAL 14 HB -0.01 0.23 -0.34 -0.04 2.12 1.96 1pmrA2 VAL 14 HG13 -0.01 0.01 -0.01 -0.04 0.97 0.92 1pmrA2 VAL 14 HG23 -0.01 -0.06 -0.07 -0.04 0.95 0.77 1pmrA2 ALA 15 H -0.00 0.19 0.08 -0.55 8.40 8.11 1pmrA2 ALA 15 HA -0.00 0.10 0.56 -0.75 4.34 4.24 1pmrA2 ALA 15 HB3 -0.00 0.00 0.13 -0.04 1.41 1.50 1pmrA2 ASP 16 H -0.01 0.11 -0.53 -0.55 8.40 7.43 1pmrA2 ASP 16 HA -0.00 -0.07 0.31 -0.75 4.63 4.11 1pmrA2 ASP 16 HB2 -0.00 0.02 0.10 -0.04 2.71 2.78 1pmrA2 ASP 16 HB3 -0.00 0.21 0.28 -0.04 2.70 3.14 1pmrA2 ALA 17 H -0.00 0.25 0.27 -0.55 8.40 8.37 1pmrA2 ALA 17 HA -0.01 0.29 0.82 -0.75 4.34 4.69 1pmrA2 ALA 17 HB3 -0.02 -0.08 -0.24 -0.04 1.41 1.03 1pmrA2 THR 18 H -0.02 -0.06 0.26 -0.55 8.28 7.92 1pmrA2 THR 18 HA -0.00 -0.10 0.84 -0.75 4.39 4.37 1pmrA2 THR 18 HB -0.00 -0.05 0.02 -0.04 4.32 4.24 1pmrA2 THR 18 HG23 0.01 0.01 -0.13 -0.04 1.22 1.06 1pmrA2 VAL 19 H 0.00 0.42 0.05 -0.55 8.24 8.17 1pmrA2 VAL 19 HA -0.07 -0.07 0.36 -0.75 4.13 3.59 1pmrA2 VAL 19 HB 0.05 -0.21 -0.06 -0.04 2.12 1.87 1pmrA2 VAL 19 HG13 -0.03 -0.01 -0.08 -0.04 0.97 0.82 1pmrA2 VAL 19 HG23 0.05 0.08 -0.14 -0.04 0.95 0.90 1pmrA2 ALA 20 H -0.08 0.13 0.21 -0.55 8.40 8.11 1pmrA2 ALA 20 HA -0.00 0.18 0.97 -0.75 4.34 4.73 1pmrA2 ALA 20 HB3 -0.02 -0.01 0.12 -0.04 1.41 1.46 1pmrA2 THR 21 H -0.10 0.16 0.24 -0.55 8.28 8.03 1pmrA2 THR 21 HA 0.01 0.02 0.62 -0.75 4.39 4.29 1pmrA2 THR 21 HB 0.01 0.14 -0.25 -0.04 4.32 4.18 1pmrA2 THR 21 HG23 0.06 0.00 0.10 -0.04 1.22 1.34 1pmrA2 TRP 22 H 0.18 0.11 0.13 -0.55 7.97 7.84 1pmrA2 TRP 22 HA -0.39 -0.01 0.49 -0.75 4.62 3.95 1pmrA2 TRP 22 HB2 -0.12 0.09 0.14 -0.04 3.23 3.29 1pmrA2 TRP 22 HB3 -0.12 -0.29 0.23 -0.04 3.23 3.01 1pmrA2 TRP 22 HD1 -0.07 -0.20 0.10 -0.04 7.22 7.00 1pmrA2 TRP 22 HE1 -0.03 0.25 -0.21 -0.04 10.20 10.16 1pmrA2 TRP 22 HE3 -0.03 -0.18 0.09 -0.04 7.59 7.44 1pmrA2 TRP 22 HZ2 -0.01 0.01 -0.23 -0.04 7.44 7.17 1pmrA2 TRP 22 HZ3 0.01 -0.01 0.02 -0.04 7.13 7.10 1pmrA2 TRP 22 HH2 -0.00 0.11 -0.04 -0.04 7.19 7.22 1pmrA2 HIS 23 H 0.37 0.03 0.17 -0.55 8.41 8.43 1pmrA2 HIS 23 HA 0.12 0.22 0.53 -0.75 4.63 4.74 1pmrA2 HIS 23 HB2 0.10 -0.18 0.03 -0.04 3.26 3.17 1pmrA2 HIS 23 HB3 0.07 0.07 0.14 -0.04 3.20 3.44 1pmrA2 HIS 23 HD2 0.04 -0.03 0.01 -0.04 6.97 6.94 1pmrA2 HIS 23 HE1 -0.09 0.20 -0.17 -0.04 7.75 7.65 1pmrA2 LYS 24 H 0.25 0.05 0.10 -0.55 8.42 8.26 1pmrA2 LYS 24 HA 0.11 0.16 1.00 -0.75 4.32 4.84 1pmrA2 LYS 24 HB2 0.28 -0.13 0.09 -0.04 1.87 2.07 1pmrA2 LYS 24 HB3 -0.05 0.03 0.26 -0.04 1.79 1.99 1pmrA2 LYS 24 HG2 0.05 0.15 0.15 -0.04 1.46 1.77 1pmrA2 LYS 24 HG3 -0.01 -0.04 0.06 -0.04 1.46 1.43 1pmrA2 LYS 24 HD2 0.06 -0.10 -0.05 -0.04 1.69 1.56 1pmrA2 LYS 24 HD3 0.06 0.03 0.15 -0.04 1.68 1.88 1pmrA2 LYS 24 HE2 0.18 0.12 -0.15 -0.04 2.99 3.10 1pmrA2 LYS 24 HE3 0.17 -0.22 0.11 -0.04 2.99 3.01 1pmrA2 LYS 25 H 0.04 0.12 0.06 -0.55 8.42 8.08 1pmrA2 LYS 25 HA -0.01 0.10 0.33 -0.75 4.32 3.98 1pmrA2 LYS 25 HB2 0.02 -0.06 0.07 -0.04 1.87 1.86 1pmrA2 LYS 25 HB3 -0.00 0.11 -0.10 -0.04 1.79 1.76 1pmrA2 LYS 25 HG2 0.00 0.04 0.01 -0.04 1.46 1.48 1pmrA2 LYS 25 HG3 0.00 0.03 0.07 -0.04 1.46 1.52 1pmrA2 LYS 25 HD2 0.03 -0.00 -0.02 -0.04 1.69 1.66 1pmrA2 LYS 25 HD3 0.02 0.03 -0.03 -0.04 1.68 1.67 1pmrA2 LYS 25 HE2 0.03 0.01 -0.19 -0.04 2.99 2.80 1pmrA2 LYS 25 HE3 0.05 -0.07 -0.16 -0.04 2.99 2.77 1pmrA2 PRO 26 HA -0.08 0.13 0.52 -0.51 4.44 4.50 1pmrA2 PRO 26 HB2 -0.04 0.07 0.15 -0.04 2.28 2.41 1pmrA2 PRO 26 HB3 -0.06 0.03 0.13 -0.04 2.02 2.09 1pmrA2 PRO 26 HG2 -0.02 0.05 0.13 -0.04 2.03 2.14 1pmrA2 PRO 26 HG3 -0.03 0.04 0.10 -0.04 2.03 2.11 1pmrA2 PRO 26 HD2 -0.02 0.09 0.13 -0.04 3.68 3.84 1pmrA2 PRO 26 HD3 -0.03 0.12 0.19 -0.04 3.65 3.89 1pmrA2 GLY 27 H -0.07 0.15 0.38 -0.55 8.43 8.35 1pmrA2 GLY 27 HA2 -0.04 -0.14 0.14 -0.51 4.01 3.46 1pmrA2 GLY 27 HA3 -0.03 0.17 0.57 -0.51 4.01 4.22 1pmrA2 ASP 28 H -0.02 -0.04 -0.05 -0.55 8.40 7.74 1pmrA2 ASP 28 HA 0.00 0.14 0.17 -0.75 4.63 4.20 1pmrA2 ASP 28 HB2 0.01 -0.02 -0.02 -0.04 2.71 2.64 1pmrA2 ASP 28 HB3 0.03 -0.15 0.07 -0.04 2.70 2.61 1pmrA2 ALA 29 H 0.02 0.12 -0.10 -0.55 8.40 7.89 1pmrA2 ALA 29 HA 0.01 -0.01 0.43 -0.75 4.34 4.02 1pmrA2 ALA 29 HB3 0.01 0.06 -0.01 -0.04 1.41 1.43 1pmrA2 VAL 30 H 0.02 0.21 -0.02 -0.55 8.24 7.90 1pmrA2 VAL 30 HA 0.02 0.20 0.72 -0.75 4.13 4.32 1pmrA2 VAL 30 HB 0.04 0.00 0.12 -0.04 2.12 2.25 1pmrA2 VAL 30 HG13 0.03 -0.16 -0.57 -0.04 0.97 0.23 1pmrA2 VAL 30 HG23 0.04 0.02 -0.14 -0.04 0.95 0.83 1pmrA2 VAL 31 H 0.02 0.11 -0.03 -0.55 8.24 7.79 1pmrA2 VAL 31 HA 0.01 0.12 0.90 -0.75 4.13 4.41 1pmrA2 VAL 31 HB 0.01 0.09 -0.09 -0.04 2.12 2.09 1pmrA2 VAL 31 HG13 0.01 0.01 0.02 -0.04 0.97 0.97 1pmrA2 VAL 31 HG23 0.01 0.01 -0.10 -0.04 0.95 0.83 1pmrA2 ARG 32 H 0.01 0.14 -0.05 -0.55 8.46 8.01 1pmrA2 ARG 32 HA 0.01 0.41 0.62 -0.75 4.34 4.63 1pmrA2 ARG 32 HB2 0.01 -0.01 -0.13 -0.04 1.90 1.73 1pmrA2 ARG 32 HB3 0.01 -0.00 0.18 -0.04 1.80 1.94 1pmrA2 ARG 32 HG2 0.01 0.11 0.11 -0.04 1.67 1.85 1pmrA2 ARG 32 HG3 0.01 -0.02 0.05 -0.04 1.67 1.67 1pmrA2 ARG 32 HD2 0.01 -0.03 0.12 -0.04 3.22 3.28 1pmrA2 ARG 32 HD3 0.01 0.02 -0.09 -0.04 3.22 3.12 1pmrA2 ASP 33 H 0.02 -0.04 -0.52 -0.55 8.40 7.31 1pmrA2 ASP 33 HA 0.02 0.19 0.27 -0.75 4.63 4.35 1pmrA2 ASP 33 HB2 0.01 -0.07 -0.18 -0.04 2.71 2.43 1pmrA2 ASP 33 HB3 0.01 -0.00 0.14 -0.04 2.70 2.81 1pmrA2 GLU 34 H 0.04 0.19 -0.34 -0.55 8.60 7.94 1pmrA2 GLU 34 HA 0.06 0.13 0.53 -0.75 4.29 4.25 1pmrA2 GLU 34 HB2 0.06 -0.20 -0.12 -0.04 2.09 1.80 1pmrA2 GLU 34 HB3 0.10 0.04 0.10 -0.04 1.99 2.18 1pmrA2 GLU 34 HG2 0.09 0.03 0.16 -0.04 2.34 2.58 1pmrA2 GLU 34 HG3 0.07 0.27 -0.34 -0.04 2.34 2.29 1pmrA2 VAL 35 H 0.15 0.02 0.14 -0.55 8.24 7.99 1pmrA2 VAL 35 HA 0.16 0.11 0.29 -0.75 4.13 3.93 1pmrA2 VAL 35 HB 0.31 0.04 -0.03 -0.04 2.12 2.40 1pmrA2 VAL 35 HG13 0.41 -0.02 0.05 -0.04 0.97 1.37 1pmrA2 VAL 35 HG23 0.36 -0.14 -0.03 -0.04 0.95 1.10 1pmrA2 LEU 36 H 0.27 0.12 -0.05 -0.55 8.37 8.16 1pmrA2 LEU 36 HA -0.02 0.09 0.23 -0.75 4.35 3.90 1pmrA2 LEU 36 HB2 -0.07 0.05 0.21 -0.04 1.64 1.79 1pmrA2 LEU 36 HB3 -0.03 -0.01 0.06 -0.04 1.64 1.62 1pmrA2 LEU 36 HG 0.01 0.21 -0.70 -0.04 1.64 1.12 1pmrA2 LEU 36 HD13 -0.10 0.00 -0.05 -0.04 0.93 0.74 1pmrA2 LEU 36 HD23 -0.03 0.01 -0.05 -0.04 0.89 0.78 1pmrA2 VAL 37 H -0.21 0.16 -0.10 -0.55 8.24 7.54 1pmrA2 VAL 37 HA -0.49 0.12 0.34 -0.75 4.13 3.35 1pmrA2 VAL 37 HB -1.50 -0.04 0.08 -0.04 2.12 0.62 1pmrA2 VAL 37 HG13 -0.55 0.00 -0.28 -0.04 0.97 0.09 1pmrA2 VAL 37 HG23 -1.22 0.04 -0.22 -0.04 0.95 -0.49 1pmrA2 GLU 38 H -0.25 0.09 0.06 -0.55 8.60 7.96 1pmrA2 GLU 38 HA -0.04 0.29 0.90 -0.75 4.29 4.68 1pmrA2 GLU 38 HB2 0.03 -0.06 0.27 -0.04 2.09 2.29 1pmrA2 GLU 38 HB3 0.00 0.07 0.12 -0.04 1.99 2.14 1pmrA2 GLU 38 HG2 0.08 0.24 -0.18 -0.04 2.34 2.44 1pmrA2 GLU 38 HG3 0.19 -0.02 -0.03 -0.04 2.34 2.44 1pmrA2 ILE 39 H -0.10 0.46 -0.01 -0.55 8.25 8.05 1pmrA2 ILE 39 HA -0.08 -0.06 0.58 -0.75 4.18 3.87 1pmrA2 ILE 39 HB -0.11 0.08 -0.04 -0.04 1.89 1.78 1pmrA2 ILE 39 HG12 -0.04 -0.01 -0.24 -0.04 1.49 1.15 1pmrA2 ILE 39 HG13 -0.06 0.05 -0.82 -0.04 1.21 0.35 1pmrA2 ILE 39 HG23 -0.04 -0.06 -0.14 -0.04 0.93 0.65 1pmrA2 ILE 39 HD13 -0.09 0.02 -0.22 -0.04 0.88 0.55 1pmrA2 GLU 40 H -0.03 -0.09 0.11 -0.55 8.60 8.04 1pmrA2 GLU 40 HA -0.02 0.06 0.66 -0.75 4.29 4.23 1pmrA2 GLU 40 HB2 -0.01 0.21 0.03 -0.04 2.09 2.27 1pmrA2 GLU 40 HB3 -0.01 -0.03 -0.03 -0.04 1.99 1.88 1pmrA2 GLU 40 HG2 -0.02 0.31 -0.25 -0.04 2.34 2.35 1pmrA2 GLU 40 HG3 -0.01 -0.02 -0.10 -0.04 2.34 2.17 1pmrA2 THR 41 H -0.02 0.31 0.18 -0.55 8.28 8.21 1pmrA2 THR 41 HA -0.01 0.26 1.17 -0.75 4.39 5.06 1pmrA2 THR 41 HB -0.01 0.10 0.21 -0.04 4.32 4.57 1pmrA2 THR 41 HG23 -0.02 0.03 0.03 -0.04 1.22 1.22 1pmrA2 ASP 42 H -0.01 0.11 0.11 -0.55 8.40 8.06 1pmrA2 ASP 42 HA -0.01 0.05 0.37 -0.75 4.63 4.29 1pmrA2 ASP 42 HB2 -0.01 0.26 -0.23 -0.04 2.71 2.70 1pmrA2 ASP 42 HB3 -0.01 -0.01 0.17 -0.04 2.70 2.81 1pmrA2 LYS 43 H -0.01 0.18 0.04 -0.55 8.42 8.08 1pmrA2 LYS 43 HA -0.01 0.02 0.37 -0.75 4.32 3.95 1pmrA2 LYS 43 HB2 -0.00 -0.06 -0.29 -0.04 1.87 1.48 1pmrA2 LYS 43 HB3 -0.01 0.19 0.41 -0.04 1.79 2.34 1pmrA2 LYS 43 HG2 -0.01 -0.02 0.10 -0.04 1.46 1.50 1pmrA2 LYS 43 HG3 -0.00 -0.04 0.08 -0.04 1.46 1.45 1pmrA2 LYS 43 HD2 -0.00 -0.03 0.01 -0.04 1.69 1.63 1pmrA2 LYS 43 HD3 -0.00 0.06 0.03 -0.04 1.68 1.72 1pmrA2 LYS 43 HE2 -0.00 -0.00 0.01 -0.04 2.99 2.95 1pmrA2 LYS 43 HE3 -0.01 -0.00 0.00 -0.04 2.99 2.94 1pmrA2 VAL 44 H -0.01 0.05 -0.77 -0.55 8.24 6.97 1pmrA2 VAL 44 HA -0.01 0.21 0.96 -0.75 4.13 4.53 1pmrA2 VAL 44 HB -0.01 0.01 -0.02 -0.04 2.12 2.06 1pmrA2 VAL 44 HG13 -0.01 0.02 -0.19 -0.04 0.97 0.75 1pmrA2 VAL 44 HG23 -0.01 0.01 0.03 -0.04 0.95 0.94 1pmrA2 VAL 45 H -0.02 0.24 0.07 -0.55 8.24 7.99 1pmrA2 VAL 45 HA -0.02 0.02 0.83 -0.75 4.13 4.20 1pmrA2 VAL 45 HB -0.02 -0.04 0.11 -0.04 2.12 2.14 1pmrA2 VAL 45 HG13 -0.03 -0.03 -0.18 -0.04 0.97 0.70 1pmrA2 VAL 45 HG23 -0.02 0.01 -0.09 -0.04 0.95 0.81 1pmrA2 LEU 46 H -0.03 0.09 0.01 -0.55 8.37 7.89 1pmrA2 LEU 46 HA -0.03 0.08 0.57 -0.75 4.35 4.22 1pmrA2 LEU 46 HB2 -0.04 -0.01 -0.01 -0.04 1.64 1.54 1pmrA2 LEU 46 HB3 -0.03 0.03 0.06 -0.04 1.64 1.66 1pmrA2 LEU 46 HG -0.02 0.06 -0.03 -0.04 1.64 1.61 1pmrA2 LEU 46 HD13 -0.02 0.02 -0.29 -0.04 0.93 0.59 1pmrA2 LEU 46 HD23 -0.03 0.01 -0.03 -0.04 0.89 0.80 1pmrA2 GLU 47 H -0.04 0.05 0.16 -0.55 8.60 8.23 1pmrA2 GLU 47 HA -0.07 0.51 0.65 -0.75 4.29 4.63 1pmrA2 GLU 47 HB2 -0.04 -0.06 0.10 -0.04 2.09 2.06 1pmrA2 GLU 47 HB3 -0.04 -0.14 0.12 -0.04 1.99 1.88 1pmrA2 GLU 47 HG2 -0.03 0.24 0.07 -0.04 2.34 2.58 1pmrA2 GLU 47 HG3 -0.03 -0.02 -0.04 -0.04 2.34 2.21 1pmrA2 VAL 48 H -0.09 0.05 -0.14 -0.55 8.24 7.51 1pmrA2 VAL 48 HA -0.08 0.23 0.71 -0.75 4.13 4.24 1pmrA2 VAL 48 HB -0.29 -0.01 -0.31 -0.04 2.12 1.47 1pmrA2 VAL 48 HG13 -0.49 -0.12 0.03 -0.04 0.97 0.36 1pmrA2 VAL 48 HG23 -0.12 0.02 -0.04 -0.04 0.95 0.77 1pmrA2 PRO 49 HA 0.01 0.50 0.60 -0.51 4.44 5.04 1pmrA2 PRO 49 HB2 0.00 0.07 0.09 -0.04 2.28 2.40 1pmrA2 PRO 49 HB3 -0.01 0.01 0.07 -0.04 2.02 2.05 1pmrA2 PRO 49 HG2 -0.01 0.03 0.09 -0.04 2.03 2.10 1pmrA2 PRO 49 HG3 -0.02 0.01 0.03 -0.04 2.03 2.01 1pmrA2 PRO 49 HD2 -0.03 0.13 0.01 -0.04 3.68 3.75 1pmrA2 PRO 49 HD3 -0.04 0.01 -0.39 -0.04 3.65 3.19 1pmrA2 ALA 50 H 0.06 0.28 0.07 -0.55 8.40 8.26 1pmrA2 ALA 50 HA 0.04 0.16 0.41 -0.75 4.34 4.20 1pmrA2 ALA 50 HB3 0.08 -0.03 0.12 -0.04 1.41 1.54 1pmrA2 SER 51 H 0.04 0.17 0.11 -0.55 8.46 8.23 1pmrA2 SER 51 HA 0.02 0.16 0.74 -0.75 4.49 4.66 1pmrA2 SER 51 HB2 0.01 0.06 0.09 -0.04 3.95 4.07 1pmrA2 SER 51 HB3 0.02 0.03 -0.16 -0.04 3.93 3.78 1pmrA2 ALA 52 H 0.04 0.05 -0.06 -0.55 8.40 7.88 1pmrA2 ALA 52 HA 0.02 -0.02 -0.13 -0.75 4.34 3.45 1pmrA2 ALA 52 HB3 0.02 0.06 0.08 -0.04 1.41 1.53 1pmrA2 ASP 53 H 0.02 0.35 -0.14 -0.55 8.40 8.08 1pmrA2 ASP 53 HA 0.02 0.14 0.30 -0.75 4.63 4.33 1pmrA2 ASP 53 HB2 0.02 0.27 0.06 -0.04 2.71 3.02 1pmrA2 ASP 53 HB3 0.01 -0.10 -0.02 -0.04 2.70 2.56 1pmrA2 GLY 54 H 0.02 0.38 0.26 -0.55 8.43 8.55 1pmrA2 GLY 54 HA2 0.06 0.00 0.39 -0.51 4.01 3.96 1pmrA2 GLY 54 HA3 0.06 0.14 0.86 -0.51 4.01 4.56 1pmrA2 ILE 55 H 0.01 0.09 -0.31 -0.55 8.25 7.48 1pmrA2 ILE 55 HA -0.02 -0.01 0.02 -0.75 4.18 3.42 1pmrA2 ILE 55 HB -0.01 -0.13 0.05 -0.04 1.89 1.76 1pmrA2 ILE 55 HG12 -0.01 0.35 -0.09 -0.04 1.49 1.70 1pmrA2 ILE 55 HG13 -0.00 -0.12 -0.13 -0.04 1.21 0.91 1pmrA2 ILE 55 HG23 -0.03 0.05 -0.21 -0.04 0.93 0.70 1pmrA2 ILE 55 HD13 -0.01 -0.02 0.02 -0.04 0.88 0.83 1pmrA2 LEU 56 H -0.06 -0.11 0.35 -0.55 8.37 8.01 1pmrA2 LEU 56 HA -0.20 -0.04 0.47 -0.75 4.35 3.83 1pmrA2 LEU 56 HB2 -0.14 0.21 0.24 -0.04 1.64 1.91 1pmrA2 LEU 56 HB3 -0.14 -0.16 0.32 -0.04 1.64 1.62 1pmrA2 LEU 56 HG -0.35 -0.03 -0.12 -0.04 1.64 1.09 1pmrA2 LEU 56 HD13 -0.70 -0.03 0.02 -0.04 0.93 0.18 1pmrA2 LEU 56 HD23 -0.32 -0.04 0.02 -0.04 0.89 0.50 1pmrA2 ASP 57 H -0.12 -0.01 0.42 -0.55 8.40 8.14 1pmrA2 ASP 57 HA -0.08 0.17 0.93 -0.75 4.63 4.90 1pmrA2 ASP 57 HB2 -0.05 -0.02 -0.09 -0.04 2.71 2.52 1pmrA2 ASP 57 HB3 -0.05 0.25 0.18 -0.04 2.70 3.04 1pmrA2 ALA 58 H -0.11 0.12 0.40 -0.55 8.40 8.26 1pmrA2 ALA 58 HA -0.08 0.16 0.93 -0.75 4.34 4.59 1pmrA2 ALA 58 HB3 -0.04 -0.04 0.17 -0.04 1.41 1.46 1pmrA2 VAL 59 H -0.16 0.26 -0.11 -0.55 8.24 7.69 1pmrA2 VAL 59 HA -0.18 0.14 0.80 -0.75 4.13 4.14 1pmrA2 VAL 59 HB -0.31 0.03 0.17 -0.04 2.12 1.98 1pmrA2 VAL 59 HG13 -0.88 -0.00 -0.18 -0.04 0.97 -0.13 1pmrA2 VAL 59 HG23 -0.60 0.02 -0.21 -0.04 0.95 0.12 1pmrA2 LEU 60 H 0.00 0.17 0.11 -0.55 8.37 8.10 1pmrA2 LEU 60 HA -0.00 0.06 0.45 -0.75 4.35 4.10 1pmrA2 LEU 60 HB2 0.04 0.15 -0.00 -0.04 1.64 1.79 1pmrA2 LEU 60 HB3 0.02 -0.01 0.14 -0.04 1.64 1.75 1pmrA2 LEU 60 HG -0.01 -0.13 -0.04 -0.04 1.64 1.43 1pmrA2 LEU 60 HD13 0.02 -0.02 0.02 -0.04 0.93 0.91 1pmrA2 LEU 60 HD23 -0.00 0.01 0.01 -0.04 0.89 0.86 1pmrA2 GLU 61 H 0.11 0.02 -0.60 -0.55 8.60 7.58 1pmrA2 GLU 61 HA 0.09 0.19 0.81 -0.75 4.29 4.62 1pmrA2 GLU 61 HB2 0.26 -0.08 0.18 -0.04 2.09 2.41 1pmrA2 GLU 61 HB3 0.13 -0.13 0.02 -0.04 1.99 1.97 1pmrA2 GLU 61 HG2 0.07 0.12 -0.41 -0.04 2.34 2.09 1pmrA2 GLU 61 HG3 0.11 0.21 -0.11 -0.04 2.34 2.50 1pmrA2 ASP 62 H 0.05 0.28 -0.24 -0.55 8.40 7.94 1pmrA2 ASP 62 HA 0.10 -0.14 0.35 -0.75 4.63 4.18 1pmrA2 ASP 62 HB2 0.01 0.03 0.11 -0.04 2.71 2.82 1pmrA2 ASP 62 HB3 0.01 0.07 -0.02 -0.04 2.70 2.73 1pmrA2 GLU 63 H 0.42 -0.07 0.13 -0.55 8.60 8.53 1pmrA2 GLU 63 HA 0.10 -0.14 0.05 -0.75 4.29 3.55 1pmrA2 GLU 63 HB2 0.07 0.09 -0.11 -0.04 2.09 2.10 1pmrA2 GLU 63 HB3 0.06 0.23 -0.64 -0.04 1.99 1.59 1pmrA2 GLU 63 HG2 0.12 0.01 0.13 -0.04 2.34 2.55 1pmrA2 GLU 63 HG3 0.40 -0.12 0.14 -0.04 2.34 2.72 1pmrA2 GLY 64 H 0.04 0.33 -0.07 -0.55 8.43 8.18 1pmrA2 GLY 64 HA2 0.02 0.01 0.39 -0.51 4.01 3.92 1pmrA2 GLY 64 HA3 0.03 0.15 0.86 -0.51 4.01 4.54 1pmrA2 THR 65 H 0.05 0.30 -0.39 -0.55 8.28 7.69 1pmrA2 THR 65 HA 0.02 0.07 0.44 -0.75 4.39 4.17 1pmrA2 THR 65 HB 0.06 -0.08 -0.13 -0.04 4.32 4.13 1pmrA2 THR 65 HG23 0.03 0.07 0.11 -0.04 1.22 1.39 1pmrA2 THR 66 H 0.02 0.14 0.20 -0.55 8.28 8.09 1pmrA2 THR 66 HA 0.01 0.16 1.11 -0.75 4.39 4.91 1pmrA2 THR 66 HB 0.01 -0.07 0.16 -0.04 4.32 4.37 1pmrA2 THR 66 HG23 0.00 0.04 0.06 -0.04 1.22 1.29 1pmrA2 VAL 67 H 0.00 0.54 0.01 -0.55 8.24 8.24 1pmrA2 VAL 67 HA 0.01 0.10 0.61 -0.75 4.13 4.10 1pmrA2 VAL 67 HB 0.02 0.07 -0.13 -0.04 2.12 2.04 1pmrA2 VAL 67 HG13 0.00 -0.02 -0.43 -0.04 0.97 0.48 1pmrA2 VAL 67 HG23 -0.01 -0.07 -0.21 -0.04 0.95 0.62 1pmrA2 THR 68 H 0.00 0.03 0.03 -0.55 8.28 7.80 1pmrA2 THR 68 HA -0.01 0.19 0.73 -0.75 4.39 4.55 1pmrA2 THR 68 HB -0.00 -0.04 0.01 -0.04 4.32 4.25 1pmrA2 THR 68 HG23 -0.00 0.12 -0.21 -0.04 1.22 1.08 1pmrA2 SER 69 H -0.00 0.25 -0.01 -0.55 8.46 8.15 1pmrA2 SER 69 HA -0.01 0.12 0.91 -0.75 4.49 4.75 1pmrA2 SER 69 HB2 -0.01 0.04 0.11 -0.04 3.95 4.06 1pmrA2 SER 69 HB3 -0.01 -0.11 -0.12 -0.04 3.93 3.65 1pmrA2 ARG 70 H -0.00 0.10 -0.05 -0.55 8.46 7.96 1pmrA2 ARG 70 HA 0.00 0.02 0.20 -0.75 4.34 3.80 1pmrA2 ARG 70 HB2 0.00 0.24 0.41 -0.04 1.90 2.51 1pmrA2 ARG 70 HB3 0.00 -0.11 -0.37 -0.04 1.80 1.28 1pmrA2 ARG 70 HG2 0.01 -0.05 -0.30 -0.04 1.67 1.29 1pmrA2 ARG 70 HG3 0.01 -0.02 0.05 -0.04 1.67 1.67 1pmrA2 ARG 70 HD2 0.00 0.03 -0.05 -0.04 3.22 3.17 1pmrA2 ARG 70 HD3 0.00 -0.02 -0.07 -0.04 3.22 3.09 1pmrA2 GLN 71 H 0.00 -0.01 -0.09 -0.55 8.47 7.82 1pmrA2 GLN 71 HA 0.02 0.12 0.46 -0.75 4.36 4.20 1pmrA2 GLN 71 HB2 0.01 -0.09 0.07 -0.04 2.15 2.11 1pmrA2 GLN 71 HB3 0.02 0.17 -0.06 -0.04 2.02 2.11 1pmrA2 GLN 71 HG2 0.01 -0.02 -0.08 -0.04 2.40 2.27 1pmrA2 GLN 71 HG3 0.01 -0.20 0.05 -0.04 2.39 2.21 1pmrA2 GLN 71 HE21 0.01 0.04 -0.02 -0.04 6.97 6.97 1pmrA2 GLN 71 HE22 0.01 -0.03 -0.03 -0.04 7.69 7.60 1pmrA2 ILE 72 H 0.03 0.16 0.10 -0.55 8.25 7.98 1pmrA2 ILE 72 HA 0.04 0.04 0.53 -0.75 4.18 4.04 1pmrA2 ILE 72 HB 0.04 0.03 -0.08 -0.04 1.89 1.84 1pmrA2 ILE 72 HG12 0.09 -0.15 -0.35 -0.04 1.49 1.03 1pmrA2 ILE 72 HG13 0.07 0.14 -0.35 -0.04 1.21 1.03 1pmrA2 ILE 72 HG23 0.04 -0.00 0.05 -0.04 0.93 0.97 1pmrA2 ILE 72 HD13 0.04 -0.01 -0.20 -0.04 0.88 0.67 1pmrA2 LEU 73 H 0.07 0.29 0.35 -0.55 8.37 8.53 1pmrA2 LEU 73 HA 0.14 -0.00 0.21 -0.75 4.35 3.95 1pmrA2 LEU 73 HB2 0.41 0.04 0.01 -0.04 1.64 2.06 1pmrA2 LEU 73 HB3 0.32 -0.07 -0.03 -0.04 1.64 1.82 1pmrA2 LEU 73 HG -0.01 0.11 -0.13 -0.04 1.64 1.57 1pmrA2 LEU 73 HD13 -0.42 -0.01 -0.15 -0.04 0.93 0.31 1pmrA2 LEU 73 HD23 -0.02 0.00 -0.17 -0.04 0.89 0.67 1pmrA2 GLY 74 H 0.19 0.33 -0.26 -0.55 8.43 8.15 1pmrA2 GLY 74 HA2 0.07 0.04 0.29 -0.51 4.01 3.90 1pmrA2 GLY 74 HA3 0.08 -0.14 0.74 -0.51 4.01 4.18 1pmrA2 ARG 75 H 0.00 0.21 0.28 -0.55 8.46 8.40 1pmrA2 ARG 75 HA 0.05 0.42 0.68 -0.75 4.34 4.74 1pmrA2 ARG 75 HB2 0.01 0.00 -0.28 -0.04 1.90 1.58 1pmrA2 ARG 75 HB3 0.03 -0.00 -0.26 -0.04 1.80 1.52 1pmrA2 ARG 75 HG2 0.02 -0.03 -0.01 -0.04 1.67 1.60 1pmrA2 ARG 75 HG3 -0.01 0.02 0.20 -0.04 1.67 1.85 1pmrA2 ARG 75 HD2 0.01 0.03 -0.10 -0.04 3.22 3.11 1pmrA2 ARG 75 HD3 -0.00 0.00 -0.03 -0.04 3.22 3.15 1pmrA2 LEU 76 H 0.02 0.08 0.08 -0.55 8.37 8.00 1pmrA2 LEU 76 HA -0.09 -0.25 1.00 -0.75 4.35 4.25 1pmrA2 LEU 76 HB2 0.01 -0.17 0.23 -0.04 1.64 1.67 1pmrA2 LEU 76 HB3 -0.05 0.32 -0.49 -0.04 1.64 1.37 1pmrA2 LEU 76 HG -0.29 -0.08 -0.07 -0.04 1.64 1.16 1pmrA2 LEU 76 HD13 -0.06 0.06 -0.32 -0.04 0.93 0.57 1pmrA2 LEU 76 HD23 0.00 0.04 0.08 -0.04 0.89 0.97 1pmrA2 ARG 77 H 0.00 0.05 0.22 -0.55 8.46 8.18 1pmrA2 ARG 77 HA -0.01 0.38 0.88 -0.75 4.34 4.84 1pmrA2 ARG 77 HB2 -0.02 0.19 -0.15 -0.04 1.90 1.88 1pmrA2 ARG 77 HB3 -0.00 -0.21 0.04 -0.04 1.80 1.59 1pmrA2 ARG 77 HG2 -0.01 -0.01 0.06 -0.04 1.67 1.68 1pmrA2 ARG 77 HG3 -0.00 0.03 0.22 -0.04 1.67 1.87 1pmrA2 ARG 77 HD2 -0.01 0.09 0.18 -0.04 3.22 3.44 1pmrA2 ARG 77 HD3 -0.02 0.06 0.06 -0.04 3.22 3.28 1pmrA2 GLU 78 H 0.00 0.46 0.10 -0.55 8.60 8.62 1pmrA2 GLU 78 HA 0.01 0.10 0.65 -0.75 4.29 4.31 1pmrA2 GLU 78 HB2 0.01 -0.09 -0.62 -0.04 2.09 1.36 1pmrA2 GLU 78 HB3 0.01 0.15 -0.26 -0.04 1.99 1.85 1pmrA2 GLU 78 HG2 0.01 0.00 -0.09 -0.04 2.34 2.23 1pmrA2 GLU 78 HG3 0.02 -0.00 -0.04 -0.04 2.34 2.28 1pmrA2 GLY 79 H 0.01 0.08 -0.07 -0.55 8.43 7.90 1pmrA2 GLY 79 HA2 0.00 0.18 0.60 -0.51 4.01 4.28 1pmrA2 GLY 79 HA3 0.01 -0.01 0.29 -0.51 4.01 3.78 1pmrA2 ASN 80 H 0.01 0.07 0.04 -0.55 8.53 8.10 1pmrA2 ASN 80 HA 0.01 0.28 0.68 -0.75 4.76 4.97 1pmrA2 ASN 80 HB2 0.01 0.03 -0.01 -0.04 2.88 2.87 1pmrA2 ASN 80 HB3 0.01 -0.00 0.09 -0.04 2.79 2.85 1pmrA2 ASN 80 HD21 0.01 0.02 0.02 -0.04 7.03 7.04 1pmrA2 ASN 80 HD22 0.01 -0.03 0.04 -0.04 7.74 7.72