============================================================================= 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 1.347 -4.348 -1.433 -99.200 -91.000 TRP6 22 1.020 2.592 -2.417 -0.762 -99.200 -91.000 HIS 23 0.900 1.296 -2.135 -8.181 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pmrA6 SER 1 HA 0.01 -0.02 0.20 -0.75 4.49 3.92 1pmrA6 SER 1 HB2 0.01 0.02 0.06 -0.04 3.95 4.00 1pmrA6 SER 1 HB3 0.01 -0.11 0.02 -0.04 3.93 3.81 1pmrA6 SER 2 H 0.02 0.06 0.00 -0.55 8.46 7.99 1pmrA6 SER 2 HA 0.02 0.27 0.51 -0.75 4.49 4.54 1pmrA6 SER 2 HB2 0.02 -0.02 -0.13 -0.04 3.95 3.78 1pmrA6 SER 2 HB3 0.02 -0.23 0.02 -0.04 3.93 3.70 1pmrA6 VAL 3 H 0.04 -0.10 0.20 -0.55 8.24 7.83 1pmrA6 VAL 3 HA 0.06 0.30 0.62 -0.75 4.13 4.36 1pmrA6 VAL 3 HB 0.13 -0.15 0.27 -0.04 2.12 2.32 1pmrA6 VAL 3 HG13 0.17 0.02 0.01 -0.04 0.97 1.13 1pmrA6 VAL 3 HG23 0.07 -0.03 0.08 -0.04 0.95 1.03 1pmrA6 ASP 4 H 0.05 0.53 -0.40 -0.55 8.40 8.03 1pmrA6 ASP 4 HA 0.08 0.32 0.79 -0.75 4.63 5.07 1pmrA6 ASP 4 HB2 0.04 0.05 0.15 -0.04 2.71 2.91 1pmrA6 ASP 4 HB3 0.04 0.00 -0.03 -0.04 2.70 2.67 1pmrA6 ILE 5 H 0.15 0.38 0.21 -0.55 8.25 8.45 1pmrA6 ILE 5 HA 0.04 0.22 0.82 -0.75 4.18 4.51 1pmrA6 ILE 5 HB 0.00 0.08 0.09 -0.04 1.89 2.03 1pmrA6 ILE 5 HG12 0.20 -0.10 0.07 -0.04 1.49 1.62 1pmrA6 ILE 5 HG13 -0.01 -0.02 -0.04 -0.04 1.21 1.09 1pmrA6 ILE 5 HG23 0.03 0.02 -0.17 -0.04 0.93 0.78 1pmrA6 ILE 5 HD13 0.25 -0.04 -0.12 -0.04 0.88 0.94 1pmrA6 LEU 6 H 0.01 0.20 0.14 -0.55 8.37 8.17 1pmrA6 LEU 6 HA 0.03 -0.12 1.04 -0.75 4.35 4.55 1pmrA6 LEU 6 HB2 0.01 -0.20 -0.07 -0.04 1.64 1.33 1pmrA6 LEU 6 HB3 0.02 0.13 -0.58 -0.04 1.64 1.17 1pmrA6 LEU 6 HG 0.03 -0.03 -0.61 -0.04 1.64 0.99 1pmrA6 LEU 6 HD13 0.01 0.01 -0.03 -0.04 0.93 0.88 1pmrA6 LEU 6 HD23 0.02 0.06 -0.07 -0.04 0.89 0.85 1pmrA6 VAL 7 H 0.00 0.17 -0.18 -0.55 8.24 7.69 1pmrA6 VAL 7 HA -0.03 0.24 0.88 -0.75 4.13 4.47 1pmrA6 VAL 7 HB -0.01 0.08 0.32 -0.04 2.12 2.47 1pmrA6 VAL 7 HG13 -0.02 -0.03 0.07 -0.04 0.97 0.95 1pmrA6 VAL 7 HG23 -0.02 0.02 -0.35 -0.04 0.95 0.55 1pmrA6 PRO 8 HA -0.00 0.18 0.20 -0.51 4.44 4.31 1pmrA6 PRO 8 HB2 -0.00 0.07 0.13 -0.04 2.28 2.43 1pmrA6 PRO 8 HB3 -0.00 0.05 0.03 -0.04 2.02 2.06 1pmrA6 PRO 8 HG2 -0.01 0.08 -0.10 -0.04 2.03 1.96 1pmrA6 PRO 8 HG3 -0.00 0.05 -0.05 -0.04 2.03 1.99 1pmrA6 PRO 8 HD2 -0.02 0.25 -0.28 -0.04 3.68 3.59 1pmrA6 PRO 8 HD3 -0.00 -0.07 -0.39 -0.04 3.65 3.14 1pmrA6 ASP 9 H -0.02 0.09 -0.90 -0.55 8.40 7.03 1pmrA6 ASP 9 HA -0.01 0.24 0.79 -0.75 4.63 4.89 1pmrA6 ASP 9 HB2 -0.03 -0.05 -0.06 -0.04 2.71 2.54 1pmrA6 ASP 9 HB3 -0.02 -0.04 0.01 -0.04 2.70 2.61 1pmrA6 LEU 10 H -0.01 0.11 -0.04 -0.55 8.37 7.88 1pmrA6 LEU 10 HA -0.01 0.00 0.41 -0.75 4.35 4.00 1pmrA6 LEU 10 HB2 -0.01 -0.04 0.11 -0.04 1.64 1.67 1pmrA6 LEU 10 HB3 -0.01 0.09 -0.05 -0.04 1.64 1.63 1pmrA6 LEU 10 HG -0.01 -0.07 -0.02 -0.04 1.64 1.49 1pmrA6 LEU 10 HD13 -0.01 0.06 -0.35 -0.04 0.93 0.59 1pmrA6 LEU 10 HD23 -0.01 0.00 -0.10 -0.04 0.89 0.74 1pmrA6 PRO 11 HA -0.01 0.19 0.39 -0.51 4.44 4.51 1pmrA6 PRO 11 HB2 -0.01 -0.14 0.15 -0.04 2.28 2.24 1pmrA6 PRO 11 HB3 -0.01 0.11 0.10 -0.04 2.02 2.18 1pmrA6 PRO 11 HG2 -0.01 -0.00 -0.08 -0.04 2.03 1.90 1pmrA6 PRO 11 HG3 -0.01 0.07 0.05 -0.04 2.03 2.10 1pmrA6 PRO 11 HD2 -0.01 0.07 0.06 -0.04 3.68 3.75 1pmrA6 PRO 11 HD3 -0.01 0.20 0.20 -0.04 3.65 3.99 1pmrA6 GLU 12 H -0.00 0.16 0.07 -0.55 8.60 8.29 1pmrA6 GLU 12 HA -0.00 0.22 0.67 -0.75 4.29 4.42 1pmrA6 GLU 12 HB2 -0.00 -0.02 0.11 -0.04 2.09 2.13 1pmrA6 GLU 12 HB3 -0.00 0.01 0.18 -0.04 1.99 2.13 1pmrA6 GLU 12 HG2 -0.00 -0.00 0.02 -0.04 2.34 2.32 1pmrA6 GLU 12 HG3 -0.00 0.02 0.05 -0.04 2.34 2.37 1pmrA6 SER 13 H -0.00 0.08 -0.66 -0.55 8.46 7.33 1pmrA6 SER 13 HA -0.00 0.20 0.75 -0.75 4.49 4.68 1pmrA6 SER 13 HB2 -0.00 0.02 -0.13 -0.04 3.95 3.80 1pmrA6 SER 13 HB3 -0.00 -0.02 0.11 -0.04 3.93 3.98 1pmrA6 VAL 14 H -0.00 0.23 -0.34 -0.55 8.24 7.57 1pmrA6 VAL 14 HA -0.00 0.14 0.54 -0.75 4.13 4.06 1pmrA6 VAL 14 HB -0.01 0.04 -0.31 -0.04 2.12 1.81 1pmrA6 VAL 14 HG13 -0.01 -0.01 -0.09 -0.04 0.97 0.82 1pmrA6 VAL 14 HG23 -0.01 -0.04 -0.13 -0.04 0.95 0.73 1pmrA6 ALA 15 H -0.00 0.18 0.03 -0.55 8.40 8.06 1pmrA6 ALA 15 HA -0.00 0.01 0.34 -0.75 4.34 3.94 1pmrA6 ALA 15 HB3 0.00 0.01 0.08 -0.04 1.41 1.46 1pmrA6 ASP 16 H -0.00 0.03 -0.71 -0.55 8.40 7.17 1pmrA6 ASP 16 HA -0.00 -0.04 0.54 -0.75 4.63 4.37 1pmrA6 ASP 16 HB2 0.00 0.15 0.27 -0.04 2.71 3.09 1pmrA6 ASP 16 HB3 0.00 0.16 0.08 -0.04 2.70 2.90 1pmrA6 ALA 17 H -0.00 0.36 0.10 -0.55 8.40 8.31 1pmrA6 ALA 17 HA -0.01 0.44 1.11 -0.75 4.34 5.13 1pmrA6 ALA 17 HB3 -0.01 -0.15 -0.00 -0.04 1.41 1.20 1pmrA6 THR 18 H -0.01 -0.03 0.33 -0.55 8.28 8.03 1pmrA6 THR 18 HA 0.01 0.23 0.65 -0.75 4.39 4.52 1pmrA6 THR 18 HB -0.00 -0.05 -0.07 -0.04 4.32 4.16 1pmrA6 THR 18 HG23 0.01 0.07 -0.26 -0.04 1.22 1.00 1pmrA6 VAL 19 H 0.02 0.46 0.09 -0.55 8.24 8.26 1pmrA6 VAL 19 HA -0.06 -0.01 0.42 -0.75 4.13 3.73 1pmrA6 VAL 19 HB 0.09 -0.24 0.20 -0.04 2.12 2.13 1pmrA6 VAL 19 HG13 -0.05 -0.00 -0.17 -0.04 0.97 0.71 1pmrA6 VAL 19 HG23 0.05 0.00 -0.08 -0.04 0.95 0.89 1pmrA6 ALA 20 H -0.04 0.34 0.46 -0.55 8.40 8.62 1pmrA6 ALA 20 HA -0.01 -0.02 0.30 -0.75 4.34 3.86 1pmrA6 ALA 20 HB3 -0.02 -0.02 0.15 -0.04 1.41 1.48 1pmrA6 THR 21 H -0.07 0.21 0.05 -0.55 8.28 7.92 1pmrA6 THR 21 HA 0.01 0.06 0.62 -0.75 4.39 4.32 1pmrA6 THR 21 HB -0.14 -0.01 0.08 -0.04 4.32 4.20 1pmrA6 THR 21 HG23 -0.06 -0.02 0.04 -0.04 1.22 1.14 1pmrA6 TRP 22 H 0.22 0.12 0.12 -0.55 7.97 7.90 1pmrA6 TRP 22 HA -0.01 -0.03 0.44 -0.75 4.62 4.26 1pmrA6 TRP 22 HB2 -0.06 0.09 0.16 -0.04 3.23 3.38 1pmrA6 TRP 22 HB3 -0.02 -0.28 0.22 -0.04 3.23 3.11 1pmrA6 TRP 22 HD1 -0.02 -0.13 0.12 -0.04 7.22 7.14 1pmrA6 TRP 22 HE1 0.00 0.26 -0.16 -0.04 10.20 10.27 1pmrA6 TRP 22 HE3 0.07 -0.16 0.03 -0.04 7.59 7.48 1pmrA6 TRP 22 HZ2 0.01 0.01 -0.26 -0.04 7.44 7.16 1pmrA6 TRP 22 HZ3 0.03 0.01 -0.04 -0.04 7.13 7.09 1pmrA6 TRP 22 HH2 0.02 0.10 -0.11 -0.04 7.19 7.16 1pmrA6 HIS 23 H 0.61 0.03 0.13 -0.55 8.41 8.63 1pmrA6 HIS 23 HA 0.12 0.24 0.60 -0.75 4.63 4.84 1pmrA6 HIS 23 HB2 0.12 -0.21 0.07 -0.04 3.26 3.20 1pmrA6 HIS 23 HB3 0.07 0.07 0.16 -0.04 3.20 3.46 1pmrA6 HIS 23 HD2 0.03 -0.02 -0.02 -0.04 6.97 6.91 1pmrA6 HIS 23 HE1 -0.09 -0.10 -0.11 -0.04 7.75 7.40 1pmrA6 LYS 24 H 0.24 0.06 0.12 -0.55 8.42 8.28 1pmrA6 LYS 24 HA 0.10 0.22 0.97 -0.75 4.32 4.86 1pmrA6 LYS 24 HB2 -0.07 -0.02 0.10 -0.04 1.87 1.85 1pmrA6 LYS 24 HB3 -0.02 0.01 0.28 -0.04 1.79 2.01 1pmrA6 LYS 24 HG2 0.24 0.12 -0.25 -0.04 1.46 1.54 1pmrA6 LYS 24 HG3 0.48 -0.06 -0.02 -0.04 1.46 1.82 1pmrA6 LYS 24 HD2 0.19 -0.08 0.10 -0.04 1.69 1.86 1pmrA6 LYS 24 HD3 0.02 0.22 0.18 -0.04 1.68 2.06 1pmrA6 LYS 24 HE2 0.04 -0.05 -0.03 -0.04 2.99 2.91 1pmrA6 LYS 24 HE3 0.06 0.01 0.16 -0.04 2.99 3.18 1pmrA6 LYS 25 H -0.01 0.04 0.23 -0.55 8.42 8.13 1pmrA6 LYS 25 HA -0.03 0.24 0.80 -0.75 4.32 4.58 1pmrA6 LYS 25 HB2 -0.01 0.01 -0.13 -0.04 1.87 1.70 1pmrA6 LYS 25 HB3 -0.01 0.09 0.08 -0.04 1.79 1.90 1pmrA6 LYS 25 HG2 0.02 -0.22 -0.29 -0.04 1.46 0.93 1pmrA6 LYS 25 HG3 0.01 0.05 -0.12 -0.04 1.46 1.37 1pmrA6 LYS 25 HD2 0.02 0.31 -0.49 -0.04 1.69 1.49 1pmrA6 LYS 25 HD3 0.03 0.01 -0.22 -0.04 1.68 1.46 1pmrA6 LYS 25 HE2 0.01 -0.01 -0.05 -0.04 2.99 2.90 1pmrA6 LYS 25 HE3 -0.00 0.03 0.02 -0.04 2.99 2.99 1pmrA6 PRO 26 HA -0.07 0.12 0.48 -0.51 4.44 4.45 1pmrA6 PRO 26 HB2 -0.03 0.07 0.18 -0.04 2.28 2.46 1pmrA6 PRO 26 HB3 -0.05 0.03 0.13 -0.04 2.02 2.09 1pmrA6 PRO 26 HG2 -0.02 0.06 0.11 -0.04 2.03 2.14 1pmrA6 PRO 26 HG3 -0.03 0.05 0.10 -0.04 2.03 2.11 1pmrA6 PRO 26 HD2 -0.02 0.10 0.12 -0.04 3.68 3.84 1pmrA6 PRO 26 HD3 -0.03 0.14 0.19 -0.04 3.65 3.91 1pmrA6 GLY 27 H -0.07 0.25 0.49 -0.55 8.43 8.56 1pmrA6 GLY 27 HA2 -0.04 -0.15 0.15 -0.51 4.01 3.47 1pmrA6 GLY 27 HA3 -0.03 0.17 0.62 -0.51 4.01 4.26 1pmrA6 ASP 28 H -0.03 -0.09 0.10 -0.55 8.40 7.84 1pmrA6 ASP 28 HA 0.00 0.15 0.18 -0.75 4.63 4.20 1pmrA6 ASP 28 HB2 0.01 0.03 0.04 -0.04 2.71 2.75 1pmrA6 ASP 28 HB3 0.02 -0.12 0.06 -0.04 2.70 2.63 1pmrA6 ALA 29 H 0.02 0.12 -0.10 -0.55 8.40 7.89 1pmrA6 ALA 29 HA 0.01 -0.01 0.42 -0.75 4.34 4.01 1pmrA6 ALA 29 HB3 0.01 0.01 -0.04 -0.04 1.41 1.35 1pmrA6 VAL 30 H 0.02 0.25 -0.00 -0.55 8.24 7.96 1pmrA6 VAL 30 HA 0.02 0.19 0.73 -0.75 4.13 4.32 1pmrA6 VAL 30 HB 0.04 -0.02 0.12 -0.04 2.12 2.22 1pmrA6 VAL 30 HG13 0.03 -0.14 -0.55 -0.04 0.97 0.27 1pmrA6 VAL 30 HG23 0.03 -0.04 -0.26 -0.04 0.95 0.64 1pmrA6 VAL 31 H 0.01 0.08 -0.00 -0.55 8.24 7.79 1pmrA6 VAL 31 HA 0.01 0.14 0.92 -0.75 4.13 4.45 1pmrA6 VAL 31 HB 0.01 0.07 -0.08 -0.04 2.12 2.08 1pmrA6 VAL 31 HG13 0.01 0.01 0.04 -0.04 0.97 0.98 1pmrA6 VAL 31 HG23 0.01 0.01 -0.09 -0.04 0.95 0.84 1pmrA6 ARG 32 H 0.01 0.09 -0.03 -0.55 8.46 7.98 1pmrA6 ARG 32 HA 0.01 0.46 0.70 -0.75 4.34 4.75 1pmrA6 ARG 32 HB2 0.00 -0.06 0.10 -0.04 1.90 1.90 1pmrA6 ARG 32 HB3 0.00 0.02 0.20 -0.04 1.80 1.99 1pmrA6 ARG 32 HG2 0.00 0.04 0.09 -0.04 1.67 1.76 1pmrA6 ARG 32 HG3 0.01 0.13 -0.40 -0.04 1.67 1.36 1pmrA6 ARG 32 HD2 0.00 -0.01 -0.05 -0.04 3.22 3.12 1pmrA6 ARG 32 HD3 0.00 -0.03 -0.01 -0.04 3.22 3.14 1pmrA6 ASP 33 H 0.01 -0.01 -0.47 -0.55 8.40 7.38 1pmrA6 ASP 33 HA 0.00 0.18 0.34 -0.75 4.63 4.40 1pmrA6 ASP 33 HB2 0.00 -0.09 -0.21 -0.04 2.71 2.37 1pmrA6 ASP 33 HB3 -0.00 -0.03 0.14 -0.04 2.70 2.77 1pmrA6 GLU 34 H 0.02 0.43 -0.17 -0.55 8.60 8.33 1pmrA6 GLU 34 HA 0.04 0.11 0.64 -0.75 4.29 4.33 1pmrA6 GLU 34 HB2 0.04 -0.19 -0.20 -0.04 2.09 1.70 1pmrA6 GLU 34 HB3 0.06 0.03 0.01 -0.04 1.99 2.05 1pmrA6 GLU 34 HG2 0.12 -0.17 0.12 -0.04 2.34 2.37 1pmrA6 GLU 34 HG3 0.06 0.14 -0.09 -0.04 2.34 2.41 1pmrA6 VAL 35 H 0.11 0.03 0.13 -0.55 8.24 7.95 1pmrA6 VAL 35 HA 0.05 0.10 0.30 -0.75 4.13 3.82 1pmrA6 VAL 35 HB 0.30 0.09 -0.04 -0.04 2.12 2.43 1pmrA6 VAL 35 HG13 0.37 -0.01 -0.02 -0.04 0.97 1.27 1pmrA6 VAL 35 HG23 0.38 -0.14 -0.09 -0.04 0.95 1.05 1pmrA6 LEU 36 H -0.27 0.14 -0.07 -0.55 8.37 7.62 1pmrA6 LEU 36 HA -0.13 0.09 0.16 -0.75 4.35 3.72 1pmrA6 LEU 36 HB2 -0.21 0.06 0.22 -0.04 1.64 1.67 1pmrA6 LEU 36 HB3 -0.12 0.03 0.06 -0.04 1.64 1.57 1pmrA6 LEU 36 HG -0.15 0.01 -0.32 -0.04 1.64 1.14 1pmrA6 LEU 36 HD13 -0.51 0.00 -0.02 -0.04 0.93 0.36 1pmrA6 LEU 36 HD23 -0.11 0.01 -0.04 -0.04 0.89 0.72 1pmrA6 VAL 37 H -0.23 0.15 -0.16 -0.55 8.24 7.45 1pmrA6 VAL 37 HA 0.19 0.15 0.31 -0.75 4.13 4.02 1pmrA6 VAL 37 HB -1.39 -0.05 0.03 -0.04 2.12 0.68 1pmrA6 VAL 37 HG13 -0.51 -0.01 -0.35 -0.04 0.97 0.06 1pmrA6 VAL 37 HG23 -1.07 0.04 -0.28 -0.04 0.95 -0.40 1pmrA6 GLU 38 H -0.10 0.15 0.02 -0.55 8.60 8.13 1pmrA6 GLU 38 HA -0.05 0.35 1.00 -0.75 4.29 4.84 1pmrA6 GLU 38 HB2 0.02 -0.08 0.27 -0.04 2.09 2.25 1pmrA6 GLU 38 HB3 0.00 0.05 0.12 -0.04 1.99 2.12 1pmrA6 GLU 38 HG2 0.07 0.27 -0.34 -0.04 2.34 2.29 1pmrA6 GLU 38 HG3 0.19 -0.03 -0.02 -0.04 2.34 2.44 1pmrA6 ILE 39 H -0.09 0.55 0.06 -0.55 8.25 8.22 1pmrA6 ILE 39 HA -0.06 -0.07 0.78 -0.75 4.18 4.08 1pmrA6 ILE 39 HB -0.09 0.07 -0.05 -0.04 1.89 1.77 1pmrA6 ILE 39 HG12 -0.03 -0.05 -0.20 -0.04 1.49 1.16 1pmrA6 ILE 39 HG13 -0.05 0.07 -0.84 -0.04 1.21 0.35 1pmrA6 ILE 39 HG23 -0.04 -0.07 -0.16 -0.04 0.93 0.62 1pmrA6 ILE 39 HD13 -0.08 0.01 -0.21 -0.04 0.88 0.55 1pmrA6 GLU 40 H -0.03 -0.09 0.27 -0.55 8.60 8.20 1pmrA6 GLU 40 HA -0.02 0.20 0.96 -0.75 4.29 4.68 1pmrA6 GLU 40 HB2 -0.01 -0.04 0.18 -0.04 2.09 2.18 1pmrA6 GLU 40 HB3 -0.01 0.07 0.02 -0.04 1.99 2.03 1pmrA6 GLU 40 HG2 -0.01 0.06 0.06 -0.04 2.34 2.40 1pmrA6 GLU 40 HG3 -0.01 0.01 -0.20 -0.04 2.34 2.10 1pmrA6 THR 41 H -0.01 0.37 0.09 -0.55 8.28 8.18 1pmrA6 THR 41 HA -0.01 0.22 0.88 -0.75 4.39 4.72 1pmrA6 THR 41 HB -0.01 -0.05 0.05 -0.04 4.32 4.27 1pmrA6 THR 41 HG23 -0.01 0.04 -0.01 -0.04 1.22 1.20 1pmrA6 ASP 42 H -0.01 0.09 0.05 -0.55 8.40 7.98 1pmrA6 ASP 42 HA -0.01 0.18 0.81 -0.75 4.63 4.86 1pmrA6 ASP 42 HB2 -0.01 0.07 -0.07 -0.04 2.71 2.66 1pmrA6 ASP 42 HB3 -0.01 -0.04 0.25 -0.04 2.70 2.86 1pmrA6 LYS 43 H -0.01 0.23 0.03 -0.55 8.42 8.12 1pmrA6 LYS 43 HA -0.00 0.03 0.38 -0.75 4.32 3.97 1pmrA6 LYS 43 HB2 -0.00 -0.05 -0.26 -0.04 1.87 1.51 1pmrA6 LYS 43 HB3 -0.01 0.14 0.41 -0.04 1.79 2.30 1pmrA6 LYS 43 HG2 -0.00 -0.01 0.05 -0.04 1.46 1.45 1pmrA6 LYS 43 HG3 -0.00 -0.02 0.11 -0.04 1.46 1.50 1pmrA6 LYS 43 HD2 -0.00 -0.02 0.01 -0.04 1.69 1.64 1pmrA6 LYS 43 HD3 -0.00 0.03 0.02 -0.04 1.68 1.68 1pmrA6 LYS 43 HE2 -0.00 -0.01 0.02 -0.04 2.99 2.96 1pmrA6 LYS 43 HE3 -0.00 -0.01 0.01 -0.04 2.99 2.95 1pmrA6 VAL 44 H -0.01 -0.02 -0.83 -0.55 8.24 6.83 1pmrA6 VAL 44 HA -0.01 0.28 0.89 -0.75 4.13 4.53 1pmrA6 VAL 44 HB -0.01 -0.06 -0.07 -0.04 2.12 1.94 1pmrA6 VAL 44 HG13 -0.01 0.03 0.05 -0.04 0.97 1.00 1pmrA6 VAL 44 HG23 -0.01 0.07 -0.13 -0.04 0.95 0.83 1pmrA6 VAL 45 H -0.02 0.24 0.06 -0.55 8.24 7.98 1pmrA6 VAL 45 HA -0.02 -0.07 0.65 -0.75 4.13 3.93 1pmrA6 VAL 45 HB -0.02 -0.05 0.03 -0.04 2.12 2.05 1pmrA6 VAL 45 HG13 -0.03 -0.01 -0.10 -0.04 0.97 0.79 1pmrA6 VAL 45 HG23 -0.01 0.03 -0.10 -0.04 0.95 0.83 1pmrA6 LEU 46 H -0.03 0.02 -0.05 -0.55 8.37 7.76 1pmrA6 LEU 46 HA -0.04 0.12 0.54 -0.75 4.35 4.22 1pmrA6 LEU 46 HB2 -0.05 0.01 -0.08 -0.04 1.64 1.48 1pmrA6 LEU 46 HB3 -0.04 0.06 0.06 -0.04 1.64 1.68 1pmrA6 LEU 46 HG -0.03 -0.09 -0.08 -0.04 1.64 1.40 1pmrA6 LEU 46 HD13 -0.02 0.06 -0.36 -0.04 0.93 0.57 1pmrA6 LEU 46 HD23 -0.02 0.03 -0.23 -0.04 0.89 0.63 1pmrA6 GLU 47 H -0.06 0.10 0.16 -0.55 8.60 8.26 1pmrA6 GLU 47 HA -0.11 0.45 0.88 -0.75 4.29 4.76 1pmrA6 GLU 47 HB2 -0.07 -0.06 0.05 -0.04 2.09 1.97 1pmrA6 GLU 47 HB3 -0.11 0.05 0.12 -0.04 1.99 2.02 1pmrA6 GLU 47 HG2 -0.06 0.11 -0.04 -0.04 2.34 2.31 1pmrA6 GLU 47 HG3 -0.05 -0.13 -0.56 -0.04 2.34 1.57 1pmrA6 VAL 48 H -0.15 0.12 -0.14 -0.55 8.24 7.52 1pmrA6 VAL 48 HA -0.09 0.19 0.64 -0.75 4.13 4.12 1pmrA6 VAL 48 HB -0.25 0.02 -0.38 -0.04 2.12 1.47 1pmrA6 VAL 48 HG13 -0.47 -0.09 0.01 -0.04 0.97 0.38 1pmrA6 VAL 48 HG23 -0.07 0.01 -0.00 -0.04 0.95 0.84 1pmrA6 PRO 49 HA -0.04 0.49 0.66 -0.51 4.44 5.03 1pmrA6 PRO 49 HB2 -0.03 0.06 0.05 -0.04 2.28 2.32 1pmrA6 PRO 49 HB3 -0.06 0.00 0.10 -0.04 2.02 2.02 1pmrA6 PRO 49 HG2 -0.03 0.03 0.10 -0.04 2.03 2.08 1pmrA6 PRO 49 HG3 -0.05 0.02 0.05 -0.04 2.03 2.01 1pmrA6 PRO 49 HD2 -0.05 0.15 -0.01 -0.04 3.68 3.72 1pmrA6 PRO 49 HD3 -0.08 -0.02 -0.15 -0.04 3.65 3.36 1pmrA6 ALA 50 H 0.02 0.38 0.16 -0.55 8.40 8.41 1pmrA6 ALA 50 HA 0.02 0.21 0.64 -0.75 4.34 4.46 1pmrA6 ALA 50 HB3 0.06 -0.02 0.08 -0.04 1.41 1.49 1pmrA6 SER 51 H 0.02 0.23 0.12 -0.55 8.46 8.29 1pmrA6 SER 51 HA 0.01 0.12 0.82 -0.75 4.49 4.69 1pmrA6 SER 51 HB2 0.01 0.02 0.14 -0.04 3.95 4.08 1pmrA6 SER 51 HB3 0.01 0.06 -0.13 -0.04 3.93 3.83 1pmrA6 ALA 52 H 0.03 0.07 -0.08 -0.55 8.40 7.87 1pmrA6 ALA 52 HA 0.02 -0.08 -0.12 -0.75 4.34 3.40 1pmrA6 ALA 52 HB3 0.01 0.09 -0.05 -0.04 1.41 1.42 1pmrA6 ASP 53 H 0.02 0.38 -0.02 -0.55 8.40 8.23 1pmrA6 ASP 53 HA 0.02 0.08 0.32 -0.75 4.63 4.29 1pmrA6 ASP 53 HB2 0.03 0.08 0.43 -0.04 2.71 3.22 1pmrA6 ASP 53 HB3 0.02 0.02 0.15 -0.04 2.70 2.85 1pmrA6 GLY 54 H 0.03 0.15 0.14 -0.55 8.43 8.21 1pmrA6 GLY 54 HA2 0.07 0.03 0.31 -0.51 4.01 3.91 1pmrA6 GLY 54 HA3 0.05 0.18 0.83 -0.51 4.01 4.55 1pmrA6 ILE 55 H 0.01 0.07 -0.34 -0.55 8.25 7.44 1pmrA6 ILE 55 HA -0.02 0.02 -0.03 -0.75 4.18 3.40 1pmrA6 ILE 55 HB -0.01 -0.19 -0.01 -0.04 1.89 1.64 1pmrA6 ILE 55 HG12 -0.01 0.40 -0.05 -0.04 1.49 1.79 1pmrA6 ILE 55 HG13 -0.00 -0.13 -0.13 -0.04 1.21 0.90 1pmrA6 ILE 55 HG23 -0.02 0.04 -0.17 -0.04 0.93 0.74 1pmrA6 ILE 55 HD13 -0.00 -0.03 -0.01 -0.04 0.88 0.79 1pmrA6 LEU 56 H -0.06 -0.15 0.51 -0.55 8.37 8.12 1pmrA6 LEU 56 HA -0.17 -0.07 0.43 -0.75 4.35 3.78 1pmrA6 LEU 56 HB2 -0.15 0.02 0.38 -0.04 1.64 1.84 1pmrA6 LEU 56 HB3 -0.14 -0.08 0.32 -0.04 1.64 1.70 1pmrA6 LEU 56 HG -0.32 -0.00 -0.12 -0.04 1.64 1.16 1pmrA6 LEU 56 HD13 -0.72 -0.01 -0.01 -0.04 0.93 0.15 1pmrA6 LEU 56 HD23 -0.32 -0.01 -0.16 -0.04 0.89 0.37 1pmrA6 ASP 57 H -0.11 0.08 0.42 -0.55 8.40 8.25 1pmrA6 ASP 57 HA -0.06 0.15 0.95 -0.75 4.63 4.91 1pmrA6 ASP 57 HB2 -0.04 0.09 0.13 -0.04 2.71 2.85 1pmrA6 ASP 57 HB3 -0.04 0.01 0.24 -0.04 2.70 2.87 1pmrA6 ALA 58 H -0.08 0.54 0.30 -0.55 8.40 8.60 1pmrA6 ALA 58 HA -0.07 0.23 0.91 -0.75 4.34 4.66 1pmrA6 ALA 58 HB3 -0.03 -0.03 0.13 -0.04 1.41 1.44 1pmrA6 VAL 59 H -0.15 0.23 -0.13 -0.55 8.24 7.64 1pmrA6 VAL 59 HA -0.14 0.07 0.56 -0.75 4.13 3.87 1pmrA6 VAL 59 HB -0.25 0.04 0.16 -0.04 2.12 2.02 1pmrA6 VAL 59 HG13 -0.54 0.00 -0.21 -0.04 0.97 0.17 1pmrA6 VAL 59 HG23 -0.60 0.01 -0.10 -0.04 0.95 0.21 1pmrA6 LEU 60 H 0.01 0.25 0.36 -0.55 8.37 8.44 1pmrA6 LEU 60 HA 0.00 0.04 0.41 -0.75 4.35 4.05 1pmrA6 LEU 60 HB2 0.04 0.14 0.01 -0.04 1.64 1.80 1pmrA6 LEU 60 HB3 0.02 -0.02 0.15 -0.04 1.64 1.74 1pmrA6 LEU 60 HG 0.01 0.03 0.17 -0.04 1.64 1.82 1pmrA6 LEU 60 HD13 0.01 -0.01 0.03 -0.04 0.93 0.93 1pmrA6 LEU 60 HD23 -0.01 -0.03 -0.15 -0.04 0.89 0.66 1pmrA6 GLU 61 H 0.10 0.06 -0.64 -0.55 8.60 7.57 1pmrA6 GLU 61 HA 0.09 0.17 0.78 -0.75 4.29 4.58 1pmrA6 GLU 61 HB2 0.25 -0.10 0.18 -0.04 2.09 2.38 1pmrA6 GLU 61 HB3 0.13 -0.08 0.03 -0.04 1.99 2.02 1pmrA6 GLU 61 HG2 0.07 0.11 -0.31 -0.04 2.34 2.17 1pmrA6 GLU 61 HG3 0.11 0.24 -0.26 -0.04 2.34 2.39 1pmrA6 ASP 62 H 0.05 0.25 -0.19 -0.55 8.40 7.96 1pmrA6 ASP 62 HA 0.03 -0.12 0.33 -0.75 4.63 4.11 1pmrA6 ASP 62 HB2 0.02 0.01 0.04 -0.04 2.71 2.74 1pmrA6 ASP 62 HB3 0.02 0.09 -0.09 -0.04 2.70 2.68 1pmrA6 GLU 63 H 0.42 -0.07 0.16 -0.55 8.60 8.57 1pmrA6 GLU 63 HA 0.17 -0.05 0.35 -0.75 4.29 4.01 1pmrA6 GLU 63 HB2 0.08 0.38 -0.01 -0.04 2.09 2.50 1pmrA6 GLU 63 HB3 0.18 -0.32 -0.01 -0.04 1.99 1.80 1pmrA6 GLU 63 HG2 0.35 -0.14 0.18 -0.04 2.34 2.69 1pmrA6 GLU 63 HG3 0.13 0.03 0.11 -0.04 2.34 2.56 1pmrA6 GLY 64 H 0.06 -0.04 0.35 -0.55 8.43 8.26 1pmrA6 GLY 64 HA2 0.03 -0.04 0.28 -0.51 4.01 3.77 1pmrA6 GLY 64 HA3 0.03 0.14 0.90 -0.51 4.01 4.58 1pmrA6 THR 65 H 0.06 0.06 0.15 -0.55 8.28 8.00 1pmrA6 THR 65 HA 0.03 0.16 0.83 -0.75 4.39 4.65 1pmrA6 THR 65 HB 0.06 -0.03 -0.03 -0.04 4.32 4.27 1pmrA6 THR 65 HG23 0.03 0.03 0.12 -0.04 1.22 1.36 1pmrA6 THR 66 H 0.02 0.10 0.17 -0.55 8.28 8.02 1pmrA6 THR 66 HA 0.01 0.18 0.62 -0.75 4.39 4.45 1pmrA6 THR 66 HB 0.01 -0.03 0.01 -0.04 4.32 4.28 1pmrA6 THR 66 HG23 0.01 0.01 0.10 -0.04 1.22 1.30 1pmrA6 VAL 67 H 0.01 0.49 0.29 -0.55 8.24 8.48 1pmrA6 VAL 67 HA 0.02 0.11 0.60 -0.75 4.13 4.11 1pmrA6 VAL 67 HB 0.02 0.08 -0.11 -0.04 2.12 2.07 1pmrA6 VAL 67 HG13 0.01 0.01 -0.57 -0.04 0.97 0.38 1pmrA6 VAL 67 HG23 -0.00 -0.08 -0.12 -0.04 0.95 0.72 1pmrA6 THR 68 H 0.01 0.05 0.17 -0.55 8.28 7.96 1pmrA6 THR 68 HA 0.00 0.20 0.84 -0.75 4.39 4.68 1pmrA6 THR 68 HB 0.01 0.08 -0.13 -0.04 4.32 4.23 1pmrA6 THR 68 HG23 0.01 -0.08 -0.14 -0.04 1.22 0.96 1pmrA6 SER 69 H 0.00 0.24 0.08 -0.55 8.46 8.24 1pmrA6 SER 69 HA -0.00 0.41 0.86 -0.75 4.49 5.00 1pmrA6 SER 69 HB2 -0.00 0.07 0.19 -0.04 3.95 4.17 1pmrA6 SER 69 HB3 -0.00 0.04 0.10 -0.04 3.93 4.02 1pmrA6 ARG 70 H 0.00 0.27 -0.32 -0.55 8.46 7.86 1pmrA6 ARG 70 HA 0.00 0.02 0.14 -0.75 4.34 3.75 1pmrA6 ARG 70 HB2 0.00 0.26 0.38 -0.04 1.90 2.50 1pmrA6 ARG 70 HB3 0.01 -0.11 -0.41 -0.04 1.80 1.24 1pmrA6 ARG 70 HG2 0.01 -0.06 -0.33 -0.04 1.67 1.25 1pmrA6 ARG 70 HG3 0.01 0.00 0.03 -0.04 1.67 1.67 1pmrA6 ARG 70 HD2 0.01 0.05 -0.05 -0.04 3.22 3.19 1pmrA6 ARG 70 HD3 0.01 -0.03 -0.11 -0.04 3.22 3.05 1pmrA6 GLN 71 H 0.01 -0.04 -0.10 -0.55 8.47 7.79 1pmrA6 GLN 71 HA 0.02 0.09 0.33 -0.75 4.36 4.04 1pmrA6 GLN 71 HB2 0.01 -0.16 0.16 -0.04 2.15 2.13 1pmrA6 GLN 71 HB3 0.03 0.22 -0.05 -0.04 2.02 2.17 1pmrA6 GLN 71 HG2 0.01 -0.02 0.01 -0.04 2.40 2.37 1pmrA6 GLN 71 HG3 0.01 -0.09 0.05 -0.04 2.39 2.32 1pmrA6 GLN 71 HE21 0.01 -0.01 -0.10 -0.04 6.97 6.83 1pmrA6 GLN 71 HE22 0.02 0.04 -0.04 -0.04 7.69 7.67 1pmrA6 ILE 72 H 0.03 0.12 0.14 -0.55 8.25 7.99 1pmrA6 ILE 72 HA 0.05 0.12 0.89 -0.75 4.18 4.48 1pmrA6 ILE 72 HB 0.04 0.02 0.04 -0.04 1.89 1.94 1pmrA6 ILE 72 HG12 0.08 -0.23 -0.20 -0.04 1.49 1.11 1pmrA6 ILE 72 HG13 0.06 0.17 -0.20 -0.04 1.21 1.20 1pmrA6 ILE 72 HG23 0.04 -0.03 0.06 -0.04 0.93 0.96 1pmrA6 ILE 72 HD13 0.04 -0.03 -0.13 -0.04 0.88 0.72 1pmrA6 LEU 73 H 0.08 0.25 0.06 -0.55 8.37 8.21 1pmrA6 LEU 73 HA 0.17 0.02 0.21 -0.75 4.35 4.00 1pmrA6 LEU 73 HB2 0.44 0.01 -0.07 -0.04 1.64 1.98 1pmrA6 LEU 73 HB3 0.37 -0.05 -0.06 -0.04 1.64 1.86 1pmrA6 LEU 73 HG 0.03 0.03 -0.34 -0.04 1.64 1.31 1pmrA6 LEU 73 HD13 -0.35 -0.02 -0.16 -0.04 0.93 0.37 1pmrA6 LEU 73 HD23 -0.00 0.01 -0.24 -0.04 0.89 0.61 1pmrA6 GLY 74 H 0.18 0.35 -0.21 -0.55 8.43 8.20 1pmrA6 GLY 74 HA2 0.07 0.07 0.30 -0.51 4.01 3.94 1pmrA6 GLY 74 HA3 0.08 -0.07 0.85 -0.51 4.01 4.36 1pmrA6 ARG 75 H 0.01 0.54 0.28 -0.55 8.46 8.74 1pmrA6 ARG 75 HA 0.07 0.25 0.74 -0.75 4.34 4.63 1pmrA6 ARG 75 HB2 0.01 -0.04 -0.19 -0.04 1.90 1.65 1pmrA6 ARG 75 HB3 0.03 0.05 -0.09 -0.04 1.80 1.75 1pmrA6 ARG 75 HG2 0.01 0.01 0.07 -0.04 1.67 1.72 1pmrA6 ARG 75 HG3 -0.01 -0.02 0.23 -0.04 1.67 1.82 1pmrA6 ARG 75 HD2 -0.01 0.02 -0.02 -0.04 3.22 3.17 1pmrA6 ARG 75 HD3 0.00 -0.02 -0.08 -0.04 3.22 3.08 1pmrA6 LEU 76 H 0.04 0.09 -0.16 -0.55 8.37 7.80 1pmrA6 LEU 76 HA -0.08 -0.04 0.66 -0.75 4.35 4.13 1pmrA6 LEU 76 HB2 0.04 -0.19 0.28 -0.04 1.64 1.74 1pmrA6 LEU 76 HB3 0.00 -0.06 -0.25 -0.04 1.64 1.29 1pmrA6 LEU 76 HG 0.14 -0.01 0.03 -0.04 1.64 1.76 1pmrA6 LEU 76 HD13 -0.20 0.08 -0.11 -0.04 0.93 0.65 1pmrA6 LEU 76 HD23 0.16 0.07 -0.19 -0.04 0.89 0.88 1pmrA6 ARG 77 H 0.01 -0.04 0.23 -0.55 8.46 8.11 1pmrA6 ARG 77 HA -0.01 0.19 0.49 -0.75 4.34 4.26 1pmrA6 ARG 77 HB2 -0.02 0.36 -0.32 -0.04 1.90 1.88 1pmrA6 ARG 77 HB3 -0.00 -0.11 -0.08 -0.04 1.80 1.57 1pmrA6 ARG 77 HG2 -0.01 -0.09 0.11 -0.04 1.67 1.64 1pmrA6 ARG 77 HG3 -0.02 0.14 0.03 -0.04 1.67 1.78 1pmrA6 ARG 77 HD2 -0.01 0.08 -0.03 -0.04 3.22 3.21 1pmrA6 ARG 77 HD3 -0.01 -0.07 -0.06 -0.04 3.22 3.04 1pmrA6 GLU 78 H 0.00 0.29 -0.03 -0.55 8.60 8.31 1pmrA6 GLU 78 HA 0.01 0.03 0.41 -0.75 4.29 3.99 1pmrA6 GLU 78 HB2 0.01 0.13 -0.26 -0.04 2.09 1.94 1pmrA6 GLU 78 HB3 0.01 -0.04 -0.11 -0.04 1.99 1.80 1pmrA6 GLU 78 HG2 0.01 -0.01 -0.19 -0.04 2.34 2.10 1pmrA6 GLU 78 HG3 0.01 -0.01 -0.31 -0.04 2.34 1.98 1pmrA6 GLY 79 H 0.00 0.15 0.06 -0.55 8.43 8.10 1pmrA6 GLY 79 HA2 0.00 0.06 0.38 -0.51 4.01 3.94 1pmrA6 GLY 79 HA3 0.00 0.01 0.35 -0.51 4.01 3.87 1pmrA6 ASN 80 H 0.00 0.10 0.27 -0.55 8.53 8.35 1pmrA6 ASN 80 HA -0.00 0.21 0.71 -0.75 4.76 4.92 1pmrA6 ASN 80 HB2 -0.00 0.02 0.07 -0.04 2.88 2.93 1pmrA6 ASN 80 HB3 -0.00 0.00 -0.13 -0.04 2.79 2.63 1pmrA6 ASN 80 HD21 -0.00 0.01 0.01 -0.04 7.03 7.01 1pmrA6 ASN 80 HD22 0.00 0.00 0.02 -0.04 7.74 7.72