============================================================================= 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 1.337 -4.679 -1.465 -99.200 -91.000 TRP6 22 1.020 2.542 -2.732 -0.762 -99.200 -91.000 HIS 23 0.900 1.305 -2.671 -8.203 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pmrA23 SER 1 HA 0.01 0.01 0.14 -0.75 4.49 3.89 1pmrA23 SER 1 HB2 0.01 0.01 0.03 -0.04 3.95 3.96 1pmrA23 SER 1 HB3 0.01 -0.04 -0.06 -0.04 3.93 3.80 1pmrA23 SER 2 H 0.02 0.28 0.05 -0.55 8.46 8.26 1pmrA23 SER 2 HA 0.02 -0.11 -0.10 -0.75 4.49 3.54 1pmrA23 SER 2 HB2 0.01 -0.30 -0.50 -0.04 3.95 3.12 1pmrA23 SER 2 HB3 0.00 0.34 -0.32 -0.04 3.93 3.91 1pmrA23 VAL 3 H 0.03 -0.05 -0.02 -0.55 8.24 7.66 1pmrA23 VAL 3 HA 0.06 0.23 0.56 -0.75 4.13 4.22 1pmrA23 VAL 3 HB 0.11 -0.17 0.30 -0.04 2.12 2.33 1pmrA23 VAL 3 HG13 0.16 0.03 0.01 -0.04 0.97 1.14 1pmrA23 VAL 3 HG23 0.07 0.05 0.20 -0.04 0.95 1.23 1pmrA23 ASP 4 H 0.04 0.52 -0.09 -0.55 8.40 8.33 1pmrA23 ASP 4 HA 0.07 0.33 0.57 -0.75 4.63 4.84 1pmrA23 ASP 4 HB2 0.03 -0.00 0.20 -0.04 2.71 2.90 1pmrA23 ASP 4 HB3 0.04 0.02 0.01 -0.04 2.70 2.72 1pmrA23 ILE 5 H 0.14 0.57 0.39 -0.55 8.25 8.79 1pmrA23 ILE 5 HA 0.05 0.17 0.73 -0.75 4.18 4.37 1pmrA23 ILE 5 HB 0.11 -0.02 -0.07 -0.04 1.89 1.87 1pmrA23 ILE 5 HG12 -0.04 -0.05 0.01 -0.04 1.49 1.37 1pmrA23 ILE 5 HG13 -0.01 0.18 0.10 -0.04 1.21 1.44 1pmrA23 ILE 5 HG23 0.20 -0.04 -0.03 -0.04 0.93 1.01 1pmrA23 ILE 5 HD13 0.01 -0.00 0.03 -0.04 0.88 0.87 1pmrA23 LEU 6 H 0.01 0.25 0.10 -0.55 8.37 8.19 1pmrA23 LEU 6 HA 0.03 0.07 0.45 -0.75 4.35 4.14 1pmrA23 LEU 6 HB2 0.01 -0.14 -0.21 -0.04 1.64 1.26 1pmrA23 LEU 6 HB3 0.02 0.06 -0.43 -0.04 1.64 1.25 1pmrA23 LEU 6 HG 0.03 0.05 -0.70 -0.04 1.64 0.98 1pmrA23 LEU 6 HD13 0.01 0.04 -0.08 -0.04 0.93 0.85 1pmrA23 LEU 6 HD23 0.02 0.03 -0.11 -0.04 0.89 0.79 1pmrA23 VAL 7 H 0.00 -0.08 -0.26 -0.55 8.24 7.36 1pmrA23 VAL 7 HA -0.03 0.29 0.80 -0.75 4.13 4.43 1pmrA23 VAL 7 HB -0.01 0.14 0.28 -0.04 2.12 2.49 1pmrA23 VAL 7 HG13 -0.03 0.00 -0.04 -0.04 0.97 0.86 1pmrA23 VAL 7 HG23 -0.02 0.04 -0.39 -0.04 0.95 0.53 1pmrA23 PRO 8 HA -0.00 0.28 0.02 -0.51 4.44 4.23 1pmrA23 PRO 8 HB2 -0.00 0.05 0.15 -0.04 2.28 2.44 1pmrA23 PRO 8 HB3 0.00 0.09 0.03 -0.04 2.02 2.10 1pmrA23 PRO 8 HG2 -0.00 0.08 -0.10 -0.04 2.03 1.96 1pmrA23 PRO 8 HG3 0.00 0.04 -0.08 -0.04 2.03 1.95 1pmrA23 PRO 8 HD2 -0.01 0.26 -0.29 -0.04 3.68 3.59 1pmrA23 PRO 8 HD3 -0.00 -0.16 -0.49 -0.04 3.65 2.96 1pmrA23 ASP 9 H -0.01 0.26 -0.86 -0.55 8.40 7.24 1pmrA23 ASP 9 HA -0.01 0.21 0.77 -0.75 4.63 4.84 1pmrA23 ASP 9 HB2 -0.02 -0.03 -0.06 -0.04 2.71 2.56 1pmrA23 ASP 9 HB3 -0.02 -0.00 0.02 -0.04 2.70 2.66 1pmrA23 LEU 10 H -0.01 0.10 -0.19 -0.55 8.37 7.72 1pmrA23 LEU 10 HA -0.01 0.19 0.83 -0.75 4.35 4.61 1pmrA23 LEU 10 HB2 -0.01 0.01 0.06 -0.04 1.64 1.67 1pmrA23 LEU 10 HB3 -0.01 -0.02 -0.15 -0.04 1.64 1.43 1pmrA23 LEU 10 HG -0.01 -0.03 -0.05 -0.04 1.64 1.51 1pmrA23 LEU 10 HD13 -0.01 -0.05 -0.12 -0.04 0.93 0.71 1pmrA23 LEU 10 HD23 -0.01 0.10 -0.19 -0.04 0.89 0.75 1pmrA23 PRO 11 HA -0.00 0.07 0.51 -0.51 4.44 4.51 1pmrA23 PRO 11 HB2 -0.00 0.01 0.00 -0.04 2.28 2.25 1pmrA23 PRO 11 HB3 -0.00 0.05 0.06 -0.04 2.02 2.09 1pmrA23 PRO 11 HG2 -0.00 -0.06 0.08 -0.04 2.03 2.00 1pmrA23 PRO 11 HG3 -0.00 0.11 -0.01 -0.04 2.03 2.09 1pmrA23 PRO 11 HD2 -0.01 0.16 -0.06 -0.04 3.68 3.73 1pmrA23 PRO 11 HD3 -0.01 0.04 -0.75 -0.04 3.65 2.89 1pmrA23 GLU 12 H -0.00 0.05 0.02 -0.55 8.60 8.12 1pmrA23 GLU 12 HA -0.00 -0.02 0.35 -0.75 4.29 3.86 1pmrA23 GLU 12 HB2 -0.00 -0.01 0.03 -0.04 2.09 2.07 1pmrA23 GLU 12 HB3 -0.00 -0.01 -0.00 -0.04 1.99 1.93 1pmrA23 GLU 12 HG2 -0.00 -0.01 0.08 -0.04 2.34 2.36 1pmrA23 GLU 12 HG3 -0.00 0.02 0.04 -0.04 2.34 2.36 1pmrA23 SER 13 H -0.00 -0.00 0.16 -0.55 8.46 8.07 1pmrA23 SER 13 HA -0.00 -0.01 0.35 -0.75 4.49 4.08 1pmrA23 SER 13 HB2 -0.00 -0.02 0.13 -0.04 3.95 4.02 1pmrA23 SER 13 HB3 -0.00 -0.04 -0.16 -0.04 3.93 3.68 1pmrA23 VAL 14 H -0.00 0.06 0.07 -0.55 8.24 7.82 1pmrA23 VAL 14 HA -0.00 0.22 0.64 -0.75 4.13 4.24 1pmrA23 VAL 14 HB -0.00 -0.04 0.12 -0.04 2.12 2.16 1pmrA23 VAL 14 HG13 0.00 -0.02 0.08 -0.04 0.97 0.99 1pmrA23 VAL 14 HG23 -0.00 0.01 -0.30 -0.04 0.95 0.62 1pmrA23 ALA 15 H -0.00 0.26 0.10 -0.55 8.40 8.21 1pmrA23 ALA 15 HA -0.00 0.10 0.62 -0.75 4.34 4.30 1pmrA23 ALA 15 HB3 -0.00 0.01 0.11 -0.04 1.41 1.48 1pmrA23 ASP 16 H -0.00 -0.03 -0.20 -0.55 8.40 7.62 1pmrA23 ASP 16 HA -0.00 -0.17 0.38 -0.75 4.63 4.09 1pmrA23 ASP 16 HB2 -0.00 0.18 0.28 -0.04 2.71 3.14 1pmrA23 ASP 16 HB3 0.00 0.13 0.36 -0.04 2.70 3.15 1pmrA23 ALA 17 H -0.00 0.45 0.36 -0.55 8.40 8.67 1pmrA23 ALA 17 HA -0.01 0.16 0.67 -0.75 4.34 4.41 1pmrA23 ALA 17 HB3 -0.01 -0.12 -0.16 -0.04 1.41 1.08 1pmrA23 THR 18 H -0.01 0.02 0.32 -0.55 8.28 8.06 1pmrA23 THR 18 HA -0.00 0.08 0.73 -0.75 4.39 4.44 1pmrA23 THR 18 HB -0.01 -0.10 -0.01 -0.04 4.32 4.17 1pmrA23 THR 18 HG23 0.00 0.03 -0.24 -0.04 1.22 0.97 1pmrA23 VAL 19 H 0.00 0.61 0.11 -0.55 8.24 8.41 1pmrA23 VAL 19 HA -0.06 0.03 0.54 -0.75 4.13 3.89 1pmrA23 VAL 19 HB 0.04 -0.20 0.26 -0.04 2.12 2.19 1pmrA23 VAL 19 HG13 -0.02 0.02 -0.09 -0.04 0.97 0.84 1pmrA23 VAL 19 HG23 0.02 0.02 -0.07 -0.04 0.95 0.87 1pmrA23 ALA 20 H -0.05 0.39 0.42 -0.55 8.40 8.61 1pmrA23 ALA 20 HA -0.01 0.08 0.46 -0.75 4.34 4.12 1pmrA23 ALA 20 HB3 -0.02 -0.01 -0.04 -0.04 1.41 1.30 1pmrA23 THR 21 H -0.08 0.23 0.16 -0.55 8.28 8.04 1pmrA23 THR 21 HA 0.00 0.01 0.54 -0.75 4.39 4.19 1pmrA23 THR 21 HB -0.08 -0.06 -0.03 -0.04 4.32 4.12 1pmrA23 THR 21 HG23 -0.11 0.02 -0.04 -0.04 1.22 1.05 1pmrA23 TRP 22 H 0.19 0.11 0.16 -0.55 7.97 7.89 1pmrA23 TRP 22 HA -0.15 -0.01 0.51 -0.75 4.62 4.21 1pmrA23 TRP 22 HB2 -0.09 0.08 0.19 -0.04 3.23 3.37 1pmrA23 TRP 22 HB3 -0.06 -0.28 0.27 -0.04 3.23 3.11 1pmrA23 TRP 22 HD1 -0.04 -0.12 0.16 -0.04 7.22 7.18 1pmrA23 TRP 22 HE1 -0.01 0.27 -0.12 -0.04 10.20 10.30 1pmrA23 TRP 22 HE3 0.04 -0.16 0.08 -0.04 7.59 7.51 1pmrA23 TRP 22 HZ2 0.01 0.01 -0.18 -0.04 7.44 7.24 1pmrA23 TRP 22 HZ3 0.03 0.01 -0.01 -0.04 7.13 7.12 1pmrA23 TRP 22 HH2 0.02 0.05 -0.08 -0.04 7.19 7.13 1pmrA23 HIS 23 H 0.52 0.02 0.18 -0.55 8.41 8.58 1pmrA23 HIS 23 HA 0.12 0.21 0.54 -0.75 4.63 4.75 1pmrA23 HIS 23 HB2 0.10 -0.18 0.04 -0.04 3.26 3.19 1pmrA23 HIS 23 HB3 0.07 0.06 0.15 -0.04 3.20 3.43 1pmrA23 HIS 23 HD2 0.03 -0.04 -0.02 -0.04 6.97 6.90 1pmrA23 HIS 23 HE1 -0.10 -0.12 -0.06 -0.04 7.75 7.43 1pmrA23 LYS 24 H 0.26 0.06 0.16 -0.55 8.42 8.35 1pmrA23 LYS 24 HA 0.11 0.17 1.01 -0.75 4.32 4.85 1pmrA23 LYS 24 HB2 0.28 -0.12 0.07 -0.04 1.87 2.06 1pmrA23 LYS 24 HB3 -0.07 0.03 0.14 -0.04 1.79 1.84 1pmrA23 LYS 24 HG2 0.03 0.09 0.16 -0.04 1.46 1.70 1pmrA23 LYS 24 HG3 -0.02 0.14 0.14 -0.04 1.46 1.68 1pmrA23 LYS 24 HD2 0.05 -0.05 0.04 -0.04 1.69 1.69 1pmrA23 LYS 24 HD3 0.06 -0.05 0.23 -0.04 1.68 1.88 1pmrA23 LYS 24 HE2 0.18 0.13 -0.08 -0.04 2.99 3.19 1pmrA23 LYS 24 HE3 0.18 -0.11 0.10 -0.04 2.99 3.11 1pmrA23 LYS 25 H 0.02 0.06 0.15 -0.55 8.42 8.10 1pmrA23 LYS 25 HA -0.02 0.19 0.64 -0.75 4.32 4.37 1pmrA23 LYS 25 HB2 -0.01 0.06 -0.07 -0.04 1.87 1.81 1pmrA23 LYS 25 HB3 -0.00 0.06 0.10 -0.04 1.79 1.91 1pmrA23 LYS 25 HG2 0.03 -0.09 -0.06 -0.04 1.46 1.29 1pmrA23 LYS 25 HG3 0.02 -0.03 0.03 -0.04 1.46 1.44 1pmrA23 LYS 25 HD2 0.02 0.01 -0.03 -0.04 1.69 1.65 1pmrA23 LYS 25 HD3 0.01 0.04 -0.02 -0.04 1.68 1.67 1pmrA23 LYS 25 HE2 0.01 0.04 -0.02 -0.04 2.99 2.98 1pmrA23 LYS 25 HE3 0.02 -0.03 -0.11 -0.04 2.99 2.83 1pmrA23 PRO 26 HA -0.08 0.06 0.50 -0.51 4.44 4.41 1pmrA23 PRO 26 HB2 -0.04 0.08 0.10 -0.04 2.28 2.38 1pmrA23 PRO 26 HB3 -0.05 0.03 0.12 -0.04 2.02 2.08 1pmrA23 PRO 26 HG2 -0.02 0.05 0.13 -0.04 2.03 2.15 1pmrA23 PRO 26 HG3 -0.03 0.05 0.11 -0.04 2.03 2.12 1pmrA23 PRO 26 HD2 -0.02 0.09 0.16 -0.04 3.68 3.87 1pmrA23 PRO 26 HD3 -0.03 0.14 0.21 -0.04 3.65 3.93 1pmrA23 GLY 27 H -0.07 0.18 0.37 -0.55 8.43 8.36 1pmrA23 GLY 27 HA2 -0.04 -0.06 0.10 -0.51 4.01 3.50 1pmrA23 GLY 27 HA3 -0.03 0.12 0.48 -0.51 4.01 4.08 1pmrA23 ASP 28 H -0.03 -0.01 -0.02 -0.55 8.40 7.80 1pmrA23 ASP 28 HA 0.00 0.13 0.21 -0.75 4.63 4.22 1pmrA23 ASP 28 HB2 0.01 0.02 0.05 -0.04 2.71 2.76 1pmrA23 ASP 28 HB3 0.02 -0.12 0.08 -0.04 2.70 2.64 1pmrA23 ALA 29 H 0.01 0.05 -0.06 -0.55 8.40 7.86 1pmrA23 ALA 29 HA 0.01 0.28 0.63 -0.75 4.34 4.50 1pmrA23 ALA 29 HB3 0.01 0.03 0.01 -0.04 1.41 1.42 1pmrA23 VAL 30 H 0.02 0.35 -0.11 -0.55 8.24 7.95 1pmrA23 VAL 30 HA 0.02 0.13 0.49 -0.75 4.13 4.02 1pmrA23 VAL 30 HB 0.04 -0.09 -0.12 -0.04 2.12 1.91 1pmrA23 VAL 30 HG13 0.03 -0.07 -0.81 -0.04 0.97 0.08 1pmrA23 VAL 30 HG23 0.03 -0.02 0.05 -0.04 0.95 0.98 1pmrA23 VAL 31 H 0.02 0.13 -0.04 -0.55 8.24 7.80 1pmrA23 VAL 31 HA 0.01 0.21 0.85 -0.75 4.13 4.44 1pmrA23 VAL 31 HB 0.01 0.04 0.12 -0.04 2.12 2.25 1pmrA23 VAL 31 HG13 0.01 0.04 -0.07 -0.04 0.97 0.92 1pmrA23 VAL 31 HG23 0.01 0.04 0.06 -0.04 0.95 1.02 1pmrA23 ARG 32 H 0.01 0.14 0.02 -0.55 8.46 8.07 1pmrA23 ARG 32 HA 0.01 0.46 0.82 -0.75 4.34 4.87 1pmrA23 ARG 32 HB2 0.01 -0.05 0.15 -0.04 1.90 1.96 1pmrA23 ARG 32 HB3 0.00 0.02 0.25 -0.04 1.80 2.04 1pmrA23 ARG 32 HG2 0.01 0.02 0.06 -0.04 1.67 1.71 1pmrA23 ARG 32 HG3 0.01 0.08 -0.11 -0.04 1.67 1.61 1pmrA23 ARG 32 HD2 0.00 0.00 0.03 -0.04 3.22 3.21 1pmrA23 ARG 32 HD3 0.00 0.01 -0.00 -0.04 3.22 3.19 1pmrA23 ASP 33 H 0.02 0.10 -0.88 -0.55 8.40 7.09 1pmrA23 ASP 33 HA 0.01 0.15 0.31 -0.75 4.63 4.35 1pmrA23 ASP 33 HB2 0.01 -0.16 -0.31 -0.04 2.71 2.20 1pmrA23 ASP 33 HB3 0.00 -0.01 -0.01 -0.04 2.70 2.65 1pmrA23 GLU 34 H 0.02 0.46 -0.17 -0.55 8.60 8.37 1pmrA23 GLU 34 HA 0.05 0.12 0.72 -0.75 4.29 4.42 1pmrA23 GLU 34 HB2 0.05 -0.02 -0.16 -0.04 2.09 1.92 1pmrA23 GLU 34 HB3 0.05 -0.13 -0.09 -0.04 1.99 1.78 1pmrA23 GLU 34 HG2 0.12 -0.02 0.09 -0.04 2.34 2.49 1pmrA23 GLU 34 HG3 0.14 0.24 -0.06 -0.04 2.34 2.62 1pmrA23 VAL 35 H 0.12 0.03 0.12 -0.55 8.24 7.95 1pmrA23 VAL 35 HA 0.08 0.09 0.28 -0.75 4.13 3.82 1pmrA23 VAL 35 HB 0.29 0.09 -0.06 -0.04 2.12 2.39 1pmrA23 VAL 35 HG13 0.45 0.03 0.01 -0.04 0.97 1.41 1pmrA23 VAL 35 HG23 0.41 -0.11 -0.08 -0.04 0.95 1.12 1pmrA23 LEU 36 H -0.05 0.13 -0.07 -0.55 8.37 7.83 1pmrA23 LEU 36 HA -0.09 0.09 0.16 -0.75 4.35 3.75 1pmrA23 LEU 36 HB2 -0.14 0.07 0.19 -0.04 1.64 1.71 1pmrA23 LEU 36 HB3 -0.08 0.05 -0.00 -0.04 1.64 1.56 1pmrA23 LEU 36 HG -0.10 -0.05 -0.29 -0.04 1.64 1.17 1pmrA23 LEU 36 HD13 -0.42 0.01 -0.03 -0.04 0.93 0.44 1pmrA23 LEU 36 HD23 -0.09 0.01 -0.05 -0.04 0.89 0.72 1pmrA23 VAL 37 H -0.23 0.19 -0.06 -0.55 8.24 7.59 1pmrA23 VAL 37 HA 0.10 0.08 0.36 -0.75 4.13 3.92 1pmrA23 VAL 37 HB -1.53 -0.06 0.08 -0.04 2.12 0.57 1pmrA23 VAL 37 HG13 -0.52 -0.02 -0.38 -0.04 0.97 0.00 1pmrA23 VAL 37 HG23 -1.12 0.05 -0.16 -0.04 0.95 -0.33 1pmrA23 GLU 38 H -0.11 0.21 0.20 -0.55 8.60 8.36 1pmrA23 GLU 38 HA -0.04 0.40 1.06 -0.75 4.29 4.95 1pmrA23 GLU 38 HB2 0.03 -0.10 0.22 -0.04 2.09 2.20 1pmrA23 GLU 38 HB3 0.01 0.05 0.13 -0.04 1.99 2.14 1pmrA23 GLU 38 HG2 0.05 0.22 -0.15 -0.04 2.34 2.42 1pmrA23 GLU 38 HG3 0.31 0.00 -0.01 -0.04 2.34 2.60 1pmrA23 ILE 39 H -0.05 0.39 0.18 -0.55 8.25 8.23 1pmrA23 ILE 39 HA -0.05 0.05 1.04 -0.75 4.18 4.47 1pmrA23 ILE 39 HB -0.08 0.06 -0.31 -0.04 1.89 1.52 1pmrA23 ILE 39 HG12 -0.04 -0.04 -0.22 -0.04 1.49 1.14 1pmrA23 ILE 39 HG13 -0.04 0.17 -0.74 -0.04 1.21 0.56 1pmrA23 ILE 39 HG23 -0.04 -0.06 -0.15 -0.04 0.93 0.64 1pmrA23 ILE 39 HD13 -0.11 0.04 -0.25 -0.04 0.88 0.52 1pmrA23 GLU 40 H -0.02 -0.02 0.29 -0.55 8.60 8.29 1pmrA23 GLU 40 HA -0.02 0.24 0.89 -0.75 4.29 4.65 1pmrA23 GLU 40 HB2 -0.01 0.08 0.03 -0.04 2.09 2.15 1pmrA23 GLU 40 HB3 -0.01 -0.10 0.00 -0.04 1.99 1.84 1pmrA23 GLU 40 HG2 -0.01 0.03 0.13 -0.04 2.34 2.44 1pmrA23 GLU 40 HG3 -0.01 0.05 -0.26 -0.04 2.34 2.08 1pmrA23 THR 41 H -0.01 0.30 0.29 -0.55 8.28 8.31 1pmrA23 THR 41 HA -0.01 0.34 0.92 -0.75 4.39 4.89 1pmrA23 THR 41 HB -0.01 -0.06 -0.11 -0.04 4.32 4.10 1pmrA23 THR 41 HG23 -0.01 0.04 0.03 -0.04 1.22 1.24 1pmrA23 ASP 42 H -0.01 0.10 0.02 -0.55 8.40 7.96 1pmrA23 ASP 42 HA -0.00 0.04 0.30 -0.75 4.63 4.21 1pmrA23 ASP 42 HB2 -0.00 0.05 -0.36 -0.04 2.71 2.35 1pmrA23 ASP 42 HB3 -0.00 0.05 0.36 -0.04 2.70 3.06 1pmrA23 LYS 43 H -0.01 -0.09 -0.08 -0.55 8.42 7.69 1pmrA23 LYS 43 HA -0.01 0.04 0.32 -0.75 4.32 3.92 1pmrA23 LYS 43 HB2 -0.01 0.09 -0.56 -0.04 1.87 1.36 1pmrA23 LYS 43 HB3 -0.01 -0.04 -0.13 -0.04 1.79 1.57 1pmrA23 LYS 43 HG2 -0.00 0.13 0.27 -0.04 1.46 1.81 1pmrA23 LYS 43 HG3 -0.00 -0.05 0.09 -0.04 1.46 1.45 1pmrA23 LYS 43 HD2 -0.01 -0.04 0.14 -0.04 1.69 1.75 1pmrA23 LYS 43 HD3 -0.00 -0.01 0.06 -0.04 1.68 1.68 1pmrA23 LYS 43 HE2 -0.00 -0.01 0.02 -0.04 2.99 2.96 1pmrA23 LYS 43 HE3 -0.00 0.01 0.01 -0.04 2.99 2.97 1pmrA23 VAL 44 H -0.01 0.08 -0.05 -0.55 8.24 7.71 1pmrA23 VAL 44 HA -0.01 0.25 0.86 -0.75 4.13 4.47 1pmrA23 VAL 44 HB -0.01 -0.01 -0.07 -0.04 2.12 1.99 1pmrA23 VAL 44 HG13 -0.01 0.02 -0.04 -0.04 0.97 0.90 1pmrA23 VAL 44 HG23 -0.01 0.02 -0.14 -0.04 0.95 0.78 1pmrA23 VAL 45 H -0.02 0.23 0.04 -0.55 8.24 7.94 1pmrA23 VAL 45 HA -0.02 0.06 0.68 -0.75 4.13 4.10 1pmrA23 VAL 45 HB -0.02 -0.04 0.17 -0.04 2.12 2.20 1pmrA23 VAL 45 HG13 -0.02 0.04 0.10 -0.04 0.97 1.05 1pmrA23 VAL 45 HG23 -0.01 0.01 -0.06 -0.04 0.95 0.84 1pmrA23 LEU 46 H -0.03 0.05 -0.09 -0.55 8.37 7.75 1pmrA23 LEU 46 HA -0.04 0.13 0.51 -0.75 4.35 4.20 1pmrA23 LEU 46 HB2 -0.04 -0.03 -0.02 -0.04 1.64 1.51 1pmrA23 LEU 46 HB3 -0.04 0.02 0.13 -0.04 1.64 1.70 1pmrA23 LEU 46 HG -0.03 0.01 -0.06 -0.04 1.64 1.53 1pmrA23 LEU 46 HD13 -0.02 0.01 -0.09 -0.04 0.93 0.78 1pmrA23 LEU 46 HD23 -0.02 -0.02 -0.22 -0.04 0.89 0.59 1pmrA23 GLU 47 H -0.06 0.10 0.11 -0.55 8.60 8.20 1pmrA23 GLU 47 HA -0.12 0.32 0.62 -0.75 4.29 4.36 1pmrA23 GLU 47 HB2 -0.10 0.22 0.00 -0.04 2.09 2.18 1pmrA23 GLU 47 HB3 -0.07 -0.00 -0.19 -0.04 1.99 1.68 1pmrA23 GLU 47 HG2 -0.07 -0.06 -0.14 -0.04 2.34 2.03 1pmrA23 GLU 47 HG3 -0.08 -0.09 -0.04 -0.04 2.34 2.10 1pmrA23 VAL 48 H -0.15 0.08 -0.17 -0.55 8.24 7.45 1pmrA23 VAL 48 HA -0.10 0.21 0.72 -0.75 4.13 4.21 1pmrA23 VAL 48 HB -0.52 -0.23 0.02 -0.04 2.12 1.36 1pmrA23 VAL 48 HG13 -0.09 -0.01 -0.06 -0.04 0.97 0.77 1pmrA23 VAL 48 HG23 -0.23 0.02 -0.20 -0.04 0.95 0.50 1pmrA23 PRO 49 HA -0.01 0.51 0.72 -0.51 4.44 5.14 1pmrA23 PRO 49 HB2 -0.01 0.06 0.09 -0.04 2.28 2.37 1pmrA23 PRO 49 HB3 -0.03 0.00 0.11 -0.04 2.02 2.06 1pmrA23 PRO 49 HG2 -0.02 0.03 0.11 -0.04 2.03 2.10 1pmrA23 PRO 49 HG3 -0.04 0.02 0.04 -0.04 2.03 2.01 1pmrA23 PRO 49 HD2 -0.04 0.12 0.05 -0.04 3.68 3.77 1pmrA23 PRO 49 HD3 -0.06 0.01 -0.28 -0.04 3.65 3.28 1pmrA23 ALA 50 H 0.04 0.37 0.14 -0.55 8.40 8.41 1pmrA23 ALA 50 HA 0.04 0.21 0.67 -0.75 4.34 4.49 1pmrA23 ALA 50 HB3 0.08 -0.02 0.15 -0.04 1.41 1.58 1pmrA23 SER 51 H 0.03 0.15 0.15 -0.55 8.46 8.24 1pmrA23 SER 51 HA 0.02 0.17 0.79 -0.75 4.49 4.71 1pmrA23 SER 51 HB2 0.01 0.03 0.09 -0.04 3.95 4.05 1pmrA23 SER 51 HB3 0.01 0.03 -0.16 -0.04 3.93 3.77 1pmrA23 ALA 52 H 0.03 0.02 0.04 -0.55 8.40 7.95 1pmrA23 ALA 52 HA 0.02 0.10 -0.08 -0.75 4.34 3.63 1pmrA23 ALA 52 HB3 0.02 0.05 0.05 -0.04 1.41 1.49 1pmrA23 ASP 53 H 0.02 0.41 0.05 -0.55 8.40 8.33 1pmrA23 ASP 53 HA 0.01 0.14 0.34 -0.75 4.63 4.37 1pmrA23 ASP 53 HB2 0.02 0.10 -0.57 -0.04 2.71 2.22 1pmrA23 ASP 53 HB3 0.02 -0.18 -0.11 -0.04 2.70 2.38 1pmrA23 GLY 54 H 0.03 0.45 0.40 -0.55 8.43 8.78 1pmrA23 GLY 54 HA2 0.06 -0.03 0.37 -0.51 4.01 3.90 1pmrA23 GLY 54 HA3 0.05 -0.04 0.28 -0.51 4.01 3.79 1pmrA23 ILE 55 H 0.01 0.10 -1.25 -0.55 8.25 6.55 1pmrA23 ILE 55 HA -0.02 0.09 -0.06 -0.75 4.18 3.44 1pmrA23 ILE 55 HB -0.01 -0.10 -0.01 -0.04 1.89 1.72 1pmrA23 ILE 55 HG12 0.00 0.18 0.03 -0.04 1.49 1.66 1pmrA23 ILE 55 HG13 -0.00 -0.18 -0.02 -0.04 1.21 0.97 1pmrA23 ILE 55 HG23 -0.02 0.09 -0.07 -0.04 0.93 0.88 1pmrA23 ILE 55 HD13 -0.00 0.04 0.07 -0.04 0.88 0.94 1pmrA23 LEU 56 H -0.05 -0.09 0.41 -0.55 8.37 8.09 1pmrA23 LEU 56 HA -0.16 -0.07 0.40 -0.75 4.35 3.76 1pmrA23 LEU 56 HB2 -0.13 0.31 0.33 -0.04 1.64 2.11 1pmrA23 LEU 56 HB3 -0.13 -0.14 0.34 -0.04 1.64 1.66 1pmrA23 LEU 56 HG -0.31 -0.05 -0.07 -0.04 1.64 1.17 1pmrA23 LEU 56 HD13 -0.58 -0.01 0.00 -0.04 0.93 0.30 1pmrA23 LEU 56 HD23 -0.32 0.02 -0.12 -0.04 0.89 0.43 1pmrA23 ASP 57 H -0.09 0.02 0.47 -0.55 8.40 8.26 1pmrA23 ASP 57 HA -0.06 0.12 0.81 -0.75 4.63 4.75 1pmrA23 ASP 57 HB2 -0.03 0.08 0.12 -0.04 2.71 2.83 1pmrA23 ASP 57 HB3 -0.04 0.12 0.26 -0.04 2.70 3.00 1pmrA23 ALA 58 H -0.09 0.33 0.25 -0.55 8.40 8.34 1pmrA23 ALA 58 HA -0.07 0.19 0.72 -0.75 4.34 4.42 1pmrA23 ALA 58 HB3 -0.03 0.02 0.11 -0.04 1.41 1.47 1pmrA23 VAL 59 H -0.17 0.23 -0.12 -0.55 8.24 7.64 1pmrA23 VAL 59 HA -0.19 0.06 0.50 -0.75 4.13 3.75 1pmrA23 VAL 59 HB -0.28 0.06 0.16 -0.04 2.12 2.02 1pmrA23 VAL 59 HG13 -0.46 -0.01 -0.19 -0.04 0.97 0.26 1pmrA23 VAL 59 HG23 -0.73 -0.01 -0.07 -0.04 0.95 0.09 1pmrA23 LEU 60 H -0.01 0.34 0.28 -0.55 8.37 8.43 1pmrA23 LEU 60 HA -0.01 0.03 0.40 -0.75 4.35 4.02 1pmrA23 LEU 60 HB2 0.03 0.15 0.06 -0.04 1.64 1.84 1pmrA23 LEU 60 HB3 0.01 -0.02 0.13 -0.04 1.64 1.71 1pmrA23 LEU 60 HG -0.01 0.06 0.06 -0.04 1.64 1.71 1pmrA23 LEU 60 HD13 0.01 0.00 0.02 -0.04 0.93 0.92 1pmrA23 LEU 60 HD23 -0.01 -0.00 -0.01 -0.04 0.89 0.83 1pmrA23 GLU 61 H 0.07 0.05 -0.50 -0.55 8.60 7.68 1pmrA23 GLU 61 HA 0.07 0.18 0.86 -0.75 4.29 4.65 1pmrA23 GLU 61 HB2 0.23 -0.14 0.24 -0.04 2.09 2.37 1pmrA23 GLU 61 HB3 0.13 -0.05 0.11 -0.04 1.99 2.14 1pmrA23 GLU 61 HG2 0.07 -0.07 -0.54 -0.04 2.34 1.77 1pmrA23 GLU 61 HG3 0.10 0.21 -0.05 -0.04 2.34 2.56 1pmrA23 ASP 62 H 0.02 0.27 -0.29 -0.55 8.40 7.86 1pmrA23 ASP 62 HA -0.05 -0.15 0.34 -0.75 4.63 4.02 1pmrA23 ASP 62 HB2 0.01 0.05 0.01 -0.04 2.71 2.75 1pmrA23 ASP 62 HB3 -0.03 -0.04 0.08 -0.04 2.70 2.67 1pmrA23 GLU 63 H 0.37 -0.07 0.19 -0.55 8.60 8.54 1pmrA23 GLU 63 HA 0.20 -0.03 0.31 -0.75 4.29 4.02 1pmrA23 GLU 63 HB2 0.09 0.31 -0.08 -0.04 2.09 2.36 1pmrA23 GLU 63 HB3 0.19 -0.26 0.10 -0.04 1.99 1.98 1pmrA23 GLU 63 HG2 0.35 -0.11 0.20 -0.04 2.34 2.74 1pmrA23 GLU 63 HG3 0.12 0.02 0.12 -0.04 2.34 2.56 1pmrA23 GLY 64 H 0.06 0.24 0.20 -0.55 8.43 8.38 1pmrA23 GLY 64 HA2 0.03 0.04 0.40 -0.51 4.01 3.97 1pmrA23 GLY 64 HA3 0.03 0.12 0.88 -0.51 4.01 4.54 1pmrA23 THR 65 H 0.07 0.21 -0.06 -0.55 8.28 7.95 1pmrA23 THR 65 HA 0.03 0.07 0.64 -0.75 4.39 4.37 1pmrA23 THR 65 HB 0.06 0.02 -0.01 -0.04 4.32 4.36 1pmrA23 THR 65 HG23 0.03 0.01 0.09 -0.04 1.22 1.31 1pmrA23 THR 66 H 0.02 0.08 0.19 -0.55 8.28 8.02 1pmrA23 THR 66 HA 0.01 0.08 0.57 -0.75 4.39 4.30 1pmrA23 THR 66 HB 0.01 -0.01 0.01 -0.04 4.32 4.29 1pmrA23 THR 66 HG23 0.01 0.02 0.18 -0.04 1.22 1.39 1pmrA23 VAL 67 H 0.00 0.45 0.21 -0.55 8.24 8.35 1pmrA23 VAL 67 HA 0.01 0.14 0.61 -0.75 4.13 4.13 1pmrA23 VAL 67 HB 0.00 0.14 -0.05 -0.04 2.12 2.17 1pmrA23 VAL 67 HG13 -0.01 -0.03 -0.48 -0.04 0.97 0.41 1pmrA23 VAL 67 HG23 -0.01 -0.07 -0.14 -0.04 0.95 0.68 1pmrA23 THR 68 H 0.00 0.01 0.13 -0.55 8.28 7.87 1pmrA23 THR 68 HA -0.00 0.13 0.71 -0.75 4.39 4.47 1pmrA23 THR 68 HB 0.00 -0.05 0.01 -0.04 4.32 4.24 1pmrA23 THR 68 HG23 0.00 0.07 0.11 -0.04 1.22 1.36 1pmrA23 SER 69 H -0.00 0.22 0.08 -0.55 8.46 8.21 1pmrA23 SER 69 HA -0.01 0.24 0.76 -0.75 4.49 4.72 1pmrA23 SER 69 HB2 -0.00 -0.15 -0.38 -0.04 3.95 3.38 1pmrA23 SER 69 HB3 -0.00 0.33 0.10 -0.04 3.93 4.32 1pmrA23 ARG 70 H 0.00 -0.05 -0.89 -0.55 8.46 6.97 1pmrA23 ARG 70 HA 0.00 -0.02 0.03 -0.75 4.34 3.60 1pmrA23 ARG 70 HB2 0.00 0.06 -0.61 -0.04 1.90 1.31 1pmrA23 ARG 70 HB3 0.01 -0.03 0.08 -0.04 1.80 1.82 1pmrA23 ARG 70 HG2 0.01 -0.09 0.08 -0.04 1.67 1.63 1pmrA23 ARG 70 HG3 0.00 0.21 0.25 -0.04 1.67 2.09 1pmrA23 ARG 70 HD2 0.00 0.04 0.03 -0.04 3.22 3.26 1pmrA23 ARG 70 HD3 0.01 -0.04 0.02 -0.04 3.22 3.16 1pmrA23 GLN 71 H 0.01 0.01 -0.07 -0.55 8.47 7.87 1pmrA23 GLN 71 HA 0.02 0.22 0.56 -0.75 4.36 4.41 1pmrA23 GLN 71 HB2 0.01 -0.27 0.24 -0.04 2.15 2.09 1pmrA23 GLN 71 HB3 0.03 0.25 0.04 -0.04 2.02 2.30 1pmrA23 GLN 71 HG2 0.01 0.07 -0.15 -0.04 2.40 2.29 1pmrA23 GLN 71 HG3 0.01 -0.14 -0.14 -0.04 2.39 2.08 1pmrA23 GLN 71 HE21 0.01 -0.02 -0.12 -0.04 6.97 6.80 1pmrA23 GLN 71 HE22 0.02 0.04 -0.11 -0.04 7.69 7.60 1pmrA23 ILE 72 H 0.03 0.34 0.07 -0.55 8.25 8.14 1pmrA23 ILE 72 HA 0.05 0.04 0.54 -0.75 4.18 4.06 1pmrA23 ILE 72 HB 0.03 -0.01 0.01 -0.04 1.89 1.88 1pmrA23 ILE 72 HG12 0.07 -0.10 -0.35 -0.04 1.49 1.06 1pmrA23 ILE 72 HG13 0.06 0.21 -0.13 -0.04 1.21 1.32 1pmrA23 ILE 72 HG23 0.03 -0.02 0.02 -0.04 0.93 0.93 1pmrA23 ILE 72 HD13 0.04 -0.03 -0.11 -0.04 0.88 0.73 1pmrA23 LEU 73 H 0.09 0.11 0.16 -0.55 8.37 8.19 1pmrA23 LEU 73 HA 0.17 0.07 0.33 -0.75 4.35 4.17 1pmrA23 LEU 73 HB2 0.45 -0.05 -0.01 -0.04 1.64 1.99 1pmrA23 LEU 73 HB3 0.61 -0.04 -0.04 -0.04 1.64 2.12 1pmrA23 LEU 73 HG 0.02 -0.00 -0.19 -0.04 1.64 1.43 1pmrA23 LEU 73 HD13 -0.42 -0.01 -0.15 -0.04 0.93 0.30 1pmrA23 LEU 73 HD23 0.03 0.07 -0.08 -0.04 0.89 0.87 1pmrA23 GLY 74 H 0.17 0.34 -0.07 -0.55 8.43 8.33 1pmrA23 GLY 74 HA2 0.06 0.09 0.25 -0.51 4.01 3.90 1pmrA23 GLY 74 HA3 0.06 -0.06 0.74 -0.51 4.01 4.24 1pmrA23 ARG 75 H 0.00 0.58 0.24 -0.55 8.46 8.72 1pmrA23 ARG 75 HA 0.06 0.36 0.34 -0.75 4.34 4.34 1pmrA23 ARG 75 HB2 0.01 0.01 -0.30 -0.04 1.90 1.57 1pmrA23 ARG 75 HB3 0.03 0.03 -0.27 -0.04 1.80 1.54 1pmrA23 ARG 75 HG2 0.02 -0.01 -0.12 -0.04 1.67 1.51 1pmrA23 ARG 75 HG3 -0.01 0.03 0.17 -0.04 1.67 1.82 1pmrA23 ARG 75 HD2 0.00 0.02 -0.15 -0.04 3.22 3.05 1pmrA23 ARG 75 HD3 0.01 0.01 -0.10 -0.04 3.22 3.10 1pmrA23 LEU 76 H 0.04 0.07 0.03 -0.55 8.37 7.96 1pmrA23 LEU 76 HA -0.06 -0.14 0.87 -0.75 4.35 4.26 1pmrA23 LEU 76 HB2 0.05 -0.07 0.25 -0.04 1.64 1.82 1pmrA23 LEU 76 HB3 -0.01 0.10 -0.40 -0.04 1.64 1.30 1pmrA23 LEU 76 HG -0.18 -0.01 -0.09 -0.04 1.64 1.32 1pmrA23 LEU 76 HD13 -0.08 0.05 -0.37 -0.04 0.93 0.49 1pmrA23 LEU 76 HD23 0.14 -0.01 0.05 -0.04 0.89 1.03 1pmrA23 ARG 77 H 0.02 0.10 0.22 -0.55 8.46 8.25 1pmrA23 ARG 77 HA 0.00 0.34 0.76 -0.75 4.34 4.68 1pmrA23 ARG 77 HB2 -0.01 0.18 -0.28 -0.04 1.90 1.75 1pmrA23 ARG 77 HB3 0.00 -0.18 -0.06 -0.04 1.80 1.53 1pmrA23 ARG 77 HG2 -0.00 0.01 0.07 -0.04 1.67 1.71 1pmrA23 ARG 77 HG3 0.00 -0.03 0.26 -0.04 1.67 1.86 1pmrA23 ARG 77 HD2 -0.01 0.02 0.13 -0.04 3.22 3.32 1pmrA23 ARG 77 HD3 -0.01 0.18 0.16 -0.04 3.22 3.51 1pmrA23 GLU 78 H 0.01 0.43 0.13 -0.55 8.60 8.61 1pmrA23 GLU 78 HA 0.02 0.03 0.34 -0.75 4.29 3.93 1pmrA23 GLU 78 HB2 0.02 -0.13 -0.74 -0.04 2.09 1.20 1pmrA23 GLU 78 HB3 0.01 0.11 -0.13 -0.04 1.99 1.94 1pmrA23 GLU 78 HG2 0.02 -0.06 -0.02 -0.04 2.34 2.23 1pmrA23 GLU 78 HG3 0.02 0.03 -0.06 -0.04 2.34 2.29 1pmrA23 GLY 79 H 0.01 0.07 -0.03 -0.55 8.43 7.93 1pmrA23 GLY 79 HA2 0.01 -0.01 0.37 -0.51 4.01 3.86 1pmrA23 GLY 79 HA3 0.01 0.18 0.64 -0.51 4.01 4.32 1pmrA23 ASN 80 H 0.01 0.27 0.04 -0.55 8.53 8.30 1pmrA23 ASN 80 HA 0.00 0.14 0.24 -0.75 4.76 4.40 1pmrA23 ASN 80 HB2 0.01 -0.08 -0.55 -0.04 2.88 2.22 1pmrA23 ASN 80 HB3 0.01 0.00 -0.01 -0.04 2.79 2.75 1pmrA23 ASN 80 HD21 0.00 -0.04 0.04 -0.04 7.03 7.00 1pmrA23 ASN 80 HD22 0.01 0.00 0.03 -0.04 7.74 7.74