============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. HIS 20 0.900 -2.925 -2.584 -15.733 -99.200 -91.000 TYR 29 0.840 6.705 -13.597 -17.391 -99.200 -91.000 PHE 54 1.000 28.748 5.170 -14.445 -99.200 -91.000 HIS 61 0.900 10.358 -1.837 -5.741 -99.200 -91.000 TYR 85 0.840 24.133 -9.657 -11.837 -99.200 -91.000 HIS 105 0.900 2.499 -24.574 -10.648 -99.200 -91.000 PHE 129 1.000 27.404 15.004 9.815 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sjnA1 SER 2 HA 0.00 -0.08 0.22 -0.75 4.49 3.87 1sjnA1 SER 2 HB2 0.00 -0.04 0.04 -0.04 3.95 3.91 1sjnA1 SER 2 HB3 0.01 -0.03 0.00 -0.04 3.93 3.86 1sjnA1 THR 3 H 0.00 0.08 0.08 -0.55 8.28 7.89 1sjnA1 THR 3 HA 0.01 0.06 0.71 -0.75 4.39 4.41 1sjnA1 THR 3 HB 0.00 -0.03 0.07 -0.04 4.32 4.32 1sjnA1 THR 3 HG23 0.01 0.03 -0.11 -0.04 1.22 1.11 1sjnA1 THR 4 H 0.01 0.12 0.14 -0.55 8.28 8.01 1sjnA1 THR 4 HA 0.01 0.19 0.86 -0.75 4.39 4.69 1sjnA1 THR 4 HB 0.01 -0.02 -0.00 -0.04 4.32 4.27 1sjnA1 THR 4 HG23 0.01 0.03 -0.10 -0.04 1.22 1.12 1sjnA1 LEU 5 H 0.01 0.23 0.06 -0.55 8.37 8.12 1sjnA1 LEU 5 HA 0.01 0.21 0.79 -0.75 4.35 4.61 1sjnA1 LEU 5 HB2 0.01 0.02 -0.18 -0.04 1.64 1.45 1sjnA1 LEU 5 HB3 0.01 -0.02 0.04 -0.04 1.64 1.63 1sjnA1 LEU 5 HG 0.02 0.09 -0.36 -0.04 1.64 1.35 1sjnA1 LEU 5 HD13 0.02 0.02 -0.18 -0.04 0.93 0.75 1sjnA1 LEU 5 HD23 0.01 -0.02 -0.16 -0.04 0.89 0.68 1sjnA1 ALA 6 H 0.01 0.21 0.08 -0.55 8.40 8.16 1sjnA1 ALA 6 HA 0.01 0.06 0.53 -0.75 4.34 4.18 1sjnA1 ALA 6 HB3 0.01 0.01 0.07 -0.04 1.41 1.46 1sjnA1 ILE 7 H 0.01 0.23 0.21 -0.55 8.25 8.15 1sjnA1 ILE 7 HA 0.01 0.28 0.91 -0.75 4.18 4.64 1sjnA1 ILE 7 HB 0.02 0.02 -0.16 -0.04 1.89 1.73 1sjnA1 ILE 7 HG12 0.02 -0.06 -0.32 -0.04 1.49 1.09 1sjnA1 ILE 7 HG13 0.02 0.15 0.01 -0.04 1.21 1.34 1sjnA1 ILE 7 HG23 0.01 -0.00 0.02 -0.04 0.93 0.92 1sjnA1 ILE 7 HD13 0.03 -0.01 -0.09 -0.04 0.88 0.76 1sjnA1 VAL 8 H 0.01 0.64 0.27 -0.55 8.24 8.61 1sjnA1 VAL 8 HA 0.00 0.16 0.88 -0.75 4.13 4.41 1sjnA1 VAL 8 HB -0.01 -0.06 0.07 -0.04 2.12 2.08 1sjnA1 VAL 8 HG13 -0.01 -0.00 -0.28 -0.04 0.97 0.64 1sjnA1 VAL 8 HG23 -0.01 0.01 -0.14 -0.04 0.95 0.78 1sjnA1 ARG 9 H 0.00 0.20 0.05 -0.55 8.46 8.16 1sjnA1 ARG 9 HA 0.01 0.20 0.92 -0.75 4.34 4.72 1sjnA1 ARG 9 HB2 -0.00 -0.05 0.13 -0.04 1.90 1.93 1sjnA1 ARG 9 HB3 -0.01 0.07 -0.19 -0.04 1.80 1.63 1sjnA1 ARG 9 HG2 0.01 0.06 -0.02 -0.04 1.67 1.67 1sjnA1 ARG 9 HG3 0.01 -0.08 -0.07 -0.04 1.67 1.49 1sjnA1 ARG 9 HD2 -0.02 0.18 -0.04 -0.04 3.22 3.29 1sjnA1 ARG 9 HD3 -0.01 -0.01 -0.24 -0.04 3.22 2.91 1sjnA1 LEU 10 H 0.01 0.29 0.04 -0.55 8.37 8.16 1sjnA1 LEU 10 HA -0.00 0.05 0.47 -0.75 4.35 4.11 1sjnA1 LEU 10 HB2 0.01 -0.08 -0.13 -0.04 1.64 1.40 1sjnA1 LEU 10 HB3 0.00 -0.02 -0.03 -0.04 1.64 1.55 1sjnA1 LEU 10 HG 0.00 0.04 -0.16 -0.04 1.64 1.48 1sjnA1 LEU 10 HD13 0.00 -0.01 -0.24 -0.04 0.93 0.64 1sjnA1 LEU 10 HD23 -0.01 0.01 -0.07 -0.04 0.89 0.78 1sjnA1 ASP 11 H 0.01 0.52 0.03 -0.55 8.40 8.41 1sjnA1 ASP 11 HA -0.00 0.19 0.85 -0.75 4.63 4.91 1sjnA1 ASP 11 HB2 0.01 -0.08 0.05 -0.04 2.71 2.64 1sjnA1 ASP 11 HB3 0.00 0.05 0.19 -0.04 2.70 2.90 1sjnA1 PRO 12 HA -0.02 0.13 0.29 -0.51 4.44 4.34 1sjnA1 PRO 12 HB2 -0.01 0.01 0.02 -0.04 2.28 2.26 1sjnA1 PRO 12 HB3 -0.01 0.06 0.06 -0.04 2.02 2.09 1sjnA1 PRO 12 HG2 -0.01 0.00 -0.03 -0.04 2.03 1.95 1sjnA1 PRO 12 HG3 -0.01 0.03 0.04 -0.04 2.03 2.05 1sjnA1 PRO 12 HD2 -0.01 0.02 0.19 -0.04 3.68 3.84 1sjnA1 PRO 12 HD3 -0.01 0.33 0.07 -0.04 3.65 4.01 1sjnA1 GLY 13 H -0.02 0.01 -0.41 -0.55 8.43 7.46 1sjnA1 GLY 13 HA2 -0.04 0.09 0.48 -0.51 4.01 4.04 1sjnA1 GLY 13 HA3 -0.03 -0.04 0.23 -0.51 4.01 3.65 1sjnA1 LEU 14 H -0.06 0.29 -0.27 -0.55 8.37 7.78 1sjnA1 LEU 14 HA -0.19 0.12 0.72 -0.75 4.35 4.24 1sjnA1 LEU 14 HB2 -0.07 0.08 -0.00 -0.04 1.64 1.61 1sjnA1 LEU 14 HB3 -0.24 0.06 0.00 -0.04 1.64 1.41 1sjnA1 LEU 14 HG -0.03 -0.14 -0.14 -0.04 1.64 1.29 1sjnA1 LEU 14 HD13 0.04 -0.04 -0.20 -0.04 0.93 0.70 1sjnA1 LEU 14 HD23 -0.05 0.01 -0.12 -0.04 0.89 0.69 1sjnA1 PRO 15 HA -0.12 0.05 0.54 -0.51 4.44 4.40 1sjnA1 PRO 15 HB2 -0.24 0.08 -0.13 -0.04 2.28 1.94 1sjnA1 PRO 15 HB3 -0.11 -0.01 0.07 -0.04 2.02 1.92 1sjnA1 PRO 15 HG2 -0.51 0.02 0.04 -0.04 2.03 1.54 1sjnA1 PRO 15 HG3 -0.22 0.03 0.05 -0.04 2.03 1.85 1sjnA1 PRO 15 HD2 -1.10 0.05 0.15 -0.04 3.68 2.74 1sjnA1 PRO 15 HD3 -0.35 0.16 0.20 -0.04 3.65 3.63 1sjnA1 LEU 16 H -0.02 0.05 0.11 -0.55 8.37 7.96 1sjnA1 LEU 16 HA 0.04 0.08 0.47 -0.75 4.35 4.18 1sjnA1 LEU 16 HB2 0.01 -0.05 0.14 -0.04 1.64 1.70 1sjnA1 LEU 16 HB3 0.03 0.01 0.05 -0.04 1.64 1.68 1sjnA1 LEU 16 HG 0.03 0.09 0.01 -0.04 1.64 1.73 1sjnA1 LEU 16 HD13 0.02 -0.00 -0.01 -0.04 0.93 0.89 1sjnA1 LEU 16 HD23 0.01 -0.02 0.02 -0.04 0.89 0.86 1sjnA1 PRO 17 HA 0.17 0.10 0.54 -0.51 4.44 4.73 1sjnA1 PRO 17 HB2 0.04 -0.06 -0.05 -0.04 2.28 2.17 1sjnA1 PRO 17 HB3 0.02 0.14 -0.08 -0.04 2.02 2.06 1sjnA1 PRO 17 HG2 0.07 -0.05 0.00 -0.04 2.03 2.00 1sjnA1 PRO 17 HG3 0.15 0.03 0.12 -0.04 2.03 2.29 1sjnA1 PRO 17 HD2 0.07 0.03 0.16 -0.04 3.68 3.89 1sjnA1 PRO 17 HD3 0.12 0.24 0.20 -0.04 3.65 4.16 1sjnA1 SER 18 H 0.02 0.18 0.25 -0.55 8.46 8.37 1sjnA1 SER 18 HA 0.01 0.13 0.59 -0.75 4.49 4.47 1sjnA1 SER 18 HB2 0.01 -0.04 0.04 -0.04 3.95 3.92 1sjnA1 SER 18 HB3 0.04 0.17 -0.23 -0.04 3.93 3.87 1sjnA1 ARG 19 H -0.01 0.17 0.08 -0.55 8.46 8.15 1sjnA1 ARG 19 HA -0.03 0.18 0.68 -0.75 4.34 4.42 1sjnA1 ARG 19 HB2 -0.01 -0.03 0.12 -0.04 1.90 1.94 1sjnA1 ARG 19 HB3 -0.01 0.02 0.02 -0.04 1.80 1.79 1sjnA1 ARG 19 HG2 -0.00 -0.01 0.01 -0.04 1.67 1.63 1sjnA1 ARG 19 HG3 -0.01 0.04 -0.17 -0.04 1.67 1.48 1sjnA1 ARG 19 HD2 0.00 -0.11 0.00 -0.04 3.22 3.08 1sjnA1 ARG 19 HD3 0.00 0.18 -0.02 -0.04 3.22 3.34 1sjnA1 ALA 20 H -0.08 0.16 0.25 -0.55 8.40 8.18 1sjnA1 ALA 20 HA -0.19 0.06 0.35 -0.75 4.34 3.81 1sjnA1 ALA 20 HB3 -0.24 -0.02 0.11 -0.04 1.41 1.22 1sjnA1 HIS 21 H -0.05 0.09 -0.16 -0.55 8.41 7.75 1sjnA1 HIS 21 HA 0.00 0.17 0.58 -0.75 4.63 4.63 1sjnA1 HIS 21 HB2 0.00 -0.03 -0.04 -0.04 3.26 3.15 1sjnA1 HIS 21 HB3 0.00 0.01 0.12 -0.04 3.20 3.29 1sjnA1 HIS 21 HD2 -0.00 -0.05 -0.10 -0.04 6.97 6.77 1sjnA1 HIS 21 HE1 0.00 -0.01 0.00 -0.04 7.75 7.70 1sjnA1 ASP 22 H 0.10 0.13 0.13 -0.55 8.40 8.21 1sjnA1 ASP 22 HA 0.03 0.08 0.53 -0.75 4.63 4.52 1sjnA1 ASP 22 HB2 0.03 0.01 0.08 -0.04 2.71 2.79 1sjnA1 ASP 22 HB3 0.02 0.03 0.07 -0.04 2.70 2.78 1sjnA1 GLY 23 H 0.02 0.15 0.17 -0.55 8.43 8.22 1sjnA1 GLY 23 HA2 0.01 0.03 0.34 -0.51 4.01 3.88 1sjnA1 GLY 23 HA3 0.02 0.08 0.57 -0.51 4.01 4.17 1sjnA1 ASP 24 H 0.04 0.34 -0.42 -0.55 8.40 7.82 1sjnA1 ASP 24 HA 0.03 -0.01 0.31 -0.75 4.63 4.21 1sjnA1 ASP 24 HB2 0.03 0.21 0.15 -0.04 2.71 3.06 1sjnA1 ASP 24 HB3 0.01 -0.02 -0.01 -0.04 2.70 2.64 1sjnA1 ALA 25 H 0.01 0.05 0.19 -0.55 8.40 8.10 1sjnA1 ALA 25 HA -0.00 0.14 0.29 -0.75 4.34 4.01 1sjnA1 ALA 25 HB3 -0.00 -0.01 0.08 -0.04 1.41 1.43 1sjnA1 GLY 26 H -0.01 0.02 -0.15 -0.55 8.43 7.74 1sjnA1 GLY 26 HA2 -0.05 0.33 0.98 -0.51 4.01 4.76 1sjnA1 GLY 26 HA3 -0.06 -0.08 0.04 -0.51 4.01 3.40 1sjnA1 VAL 27 H -0.04 0.60 0.27 -0.55 8.24 8.52 1sjnA1 VAL 27 HA -0.04 0.22 0.76 -0.75 4.13 4.32 1sjnA1 VAL 27 HB -0.01 -0.01 -0.18 -0.04 2.12 1.87 1sjnA1 VAL 27 HG13 -0.01 0.00 -0.34 -0.04 0.97 0.58 1sjnA1 VAL 27 HG23 -0.02 0.04 -0.07 -0.04 0.95 0.86 1sjnA1 ASP 28 H -0.08 0.30 0.24 -0.55 8.40 8.31 1sjnA1 ASP 28 HA -0.10 0.14 0.79 -0.75 4.63 4.71 1sjnA1 ASP 28 HB2 -0.21 0.01 0.17 -0.04 2.71 2.64 1sjnA1 ASP 28 HB3 -0.26 0.04 0.02 -0.04 2.70 2.46 1sjnA1 LEU 29 H -0.12 0.58 0.32 -0.55 8.37 8.60 1sjnA1 LEU 29 HA -0.06 0.17 0.79 -0.75 4.35 4.50 1sjnA1 LEU 29 HB2 -0.04 -0.10 -0.06 -0.04 1.64 1.41 1sjnA1 LEU 29 HB3 0.00 0.09 -0.04 -0.04 1.64 1.66 1sjnA1 LEU 29 HG -0.04 -0.02 -0.19 -0.04 1.64 1.35 1sjnA1 LEU 29 HD13 -0.00 -0.02 -0.23 -0.04 0.93 0.64 1sjnA1 LEU 29 HD23 0.01 0.03 -0.14 -0.04 0.89 0.74 1sjnA1 TYR 30 H 0.16 0.22 0.16 -0.55 8.29 8.28 1sjnA1 TYR 30 HA 0.01 0.27 0.68 -0.75 4.56 4.76 1sjnA1 TYR 30 HB2 0.01 0.05 0.03 -0.04 3.06 3.12 1sjnA1 TYR 30 HB3 0.01 -0.01 -0.02 -0.04 2.98 2.92 1sjnA1 TYR 30 HD2 0.01 0.07 -0.18 -0.04 7.15 7.01 1sjnA1 TYR 30 HE2 -0.00 0.02 -0.22 -0.04 6.85 6.61 1sjnA1 SER 31 H 0.11 0.57 0.27 -0.55 8.46 8.87 1sjnA1 SER 31 HA 0.06 0.24 0.99 -0.75 4.49 5.02 1sjnA1 SER 31 HB2 0.04 -0.01 0.06 -0.04 3.95 4.00 1sjnA1 SER 31 HB3 0.07 0.06 0.10 -0.04 3.93 4.12 1sjnA1 ALA 32 H 0.05 0.73 0.20 -0.55 8.40 8.84 1sjnA1 ALA 32 HA 0.04 0.12 0.52 -0.75 4.34 4.27 1sjnA1 ALA 32 HB3 0.03 -0.02 -0.10 -0.04 1.41 1.28 1sjnA1 GLU 33 H 0.04 0.12 -0.36 -0.55 8.60 7.85 1sjnA1 GLU 33 HA 0.03 0.23 1.05 -0.75 4.29 4.84 1sjnA1 GLU 33 HB2 0.02 0.01 -0.25 -0.04 2.09 1.82 1sjnA1 GLU 33 HB3 0.02 0.10 -0.01 -0.04 1.99 2.06 1sjnA1 GLU 33 HG2 0.02 0.10 -0.24 -0.04 2.34 2.17 1sjnA1 GLU 33 HG3 0.03 -0.10 -0.11 -0.04 2.34 2.12 1sjnA1 ASP 34 H 0.03 0.17 0.15 -0.55 8.40 8.20 1sjnA1 ASP 34 HA 0.02 0.29 0.80 -0.75 4.63 4.98 1sjnA1 ASP 34 HB2 0.04 -0.02 0.18 -0.04 2.71 2.87 1sjnA1 ASP 34 HB3 0.03 0.05 0.02 -0.04 2.70 2.76 1sjnA1 VAL 35 H -0.05 0.64 0.27 -0.55 8.24 8.55 1sjnA1 VAL 35 HA -0.02 0.07 0.48 -0.75 4.13 3.91 1sjnA1 VAL 35 HB -0.00 0.08 -0.15 -0.04 2.12 2.00 1sjnA1 VAL 35 HG13 -0.01 -0.01 -0.21 -0.04 0.97 0.69 1sjnA1 VAL 35 HG23 -0.01 -0.00 -0.16 -0.04 0.95 0.73 1sjnA1 GLU 36 H -0.02 0.23 0.13 -0.55 8.60 8.39 1sjnA1 GLU 36 HA -0.05 0.28 1.04 -0.75 4.29 4.80 1sjnA1 GLU 36 HB2 -0.04 -0.02 -0.02 -0.04 2.09 1.96 1sjnA1 GLU 36 HB3 -0.02 -0.02 0.09 -0.04 1.99 1.99 1sjnA1 GLU 36 HG2 -0.02 -0.04 -0.34 -0.04 2.34 1.91 1sjnA1 GLU 36 HG3 -0.03 0.12 -0.16 -0.04 2.34 2.23 1sjnA1 LEU 37 H -0.03 0.63 0.23 -0.55 8.37 8.65 1sjnA1 LEU 37 HA -0.01 0.12 0.82 -0.75 4.35 4.53 1sjnA1 LEU 37 HB2 -0.01 -0.08 0.12 -0.04 1.64 1.62 1sjnA1 LEU 37 HB3 -0.01 0.17 -0.08 -0.04 1.64 1.68 1sjnA1 LEU 37 HG -0.02 -0.03 -0.23 -0.04 1.64 1.32 1sjnA1 LEU 37 HD13 -0.01 0.01 -0.26 -0.04 0.93 0.63 1sjnA1 LEU 37 HD23 -0.01 0.01 -0.41 -0.04 0.89 0.44 1sjnA1 ALA 38 H -0.01 0.13 0.07 -0.55 8.40 8.04 1sjnA1 ALA 38 HA -0.01 0.07 0.53 -0.75 4.34 4.18 1sjnA1 ALA 38 HB3 -0.01 0.01 0.05 -0.04 1.41 1.42 1sjnA1 PRO 39 HA -0.01 0.09 0.30 -0.51 4.44 4.31 1sjnA1 PRO 39 HB2 -0.00 -0.01 -0.03 -0.04 2.28 2.20 1sjnA1 PRO 39 HB3 -0.00 0.16 -0.29 -0.04 2.02 1.84 1sjnA1 PRO 39 HG2 -0.00 0.11 -0.24 -0.04 2.03 1.85 1sjnA1 PRO 39 HG3 -0.00 -0.01 -0.66 -0.04 2.03 1.32 1sjnA1 PRO 39 HD2 -0.00 0.07 0.06 -0.04 3.68 3.76 1sjnA1 PRO 39 HD3 -0.01 0.04 -0.02 -0.04 3.65 3.62 1sjnA1 GLY 40 H -0.01 0.50 0.30 -0.55 8.43 8.68 1sjnA1 GLY 40 HA2 -0.01 0.05 0.36 -0.51 4.01 3.91 1sjnA1 GLY 40 HA3 -0.00 0.00 0.31 -0.51 4.01 3.81 1sjnA1 ARG 41 H -0.01 0.54 -0.22 -0.55 8.46 8.23 1sjnA1 ARG 41 HA -0.00 0.10 0.60 -0.75 4.34 4.29 1sjnA1 ARG 41 HB2 -0.01 -0.02 0.05 -0.04 1.90 1.88 1sjnA1 ARG 41 HB3 -0.00 -0.00 0.11 -0.04 1.80 1.86 1sjnA1 ARG 41 HG2 -0.00 0.21 -0.26 -0.04 1.67 1.57 1sjnA1 ARG 41 HG3 -0.00 -0.11 -0.03 -0.04 1.67 1.49 1sjnA1 ARG 41 HD2 -0.00 -0.04 0.01 -0.04 3.22 3.15 1sjnA1 ARG 41 HD3 -0.00 0.04 -0.07 -0.04 3.22 3.15 1sjnA1 ARG 42 H -0.00 0.16 0.23 -0.55 8.46 8.29 1sjnA1 ARG 42 HA -0.01 0.24 1.05 -0.75 4.34 4.87 1sjnA1 ARG 42 HB2 -0.00 0.08 0.08 -0.04 1.90 2.02 1sjnA1 ARG 42 HB3 -0.00 -0.01 -0.08 -0.04 1.80 1.67 1sjnA1 ARG 42 HG2 -0.00 -0.03 0.06 -0.04 1.67 1.65 1sjnA1 ARG 42 HG3 -0.00 -0.04 -0.22 -0.04 1.67 1.37 1sjnA1 ARG 42 HD2 -0.00 -0.03 -0.08 -0.04 3.22 3.06 1sjnA1 ARG 42 HD3 -0.00 0.04 -0.05 -0.04 3.22 3.17 1sjnA1 ALA 43 H -0.00 0.72 0.32 -0.55 8.40 8.89 1sjnA1 ALA 43 HA -0.00 0.08 0.54 -0.75 4.34 4.20 1sjnA1 ALA 43 HB3 -0.00 0.02 -0.11 -0.04 1.41 1.28 1sjnA1 LEU 44 H 0.00 0.21 0.11 -0.55 8.37 8.14 1sjnA1 LEU 44 HA 0.00 0.15 0.75 -0.75 4.35 4.50 1sjnA1 LEU 44 HB2 0.00 0.01 0.00 -0.04 1.64 1.61 1sjnA1 LEU 44 HB3 0.01 0.00 0.14 -0.04 1.64 1.75 1sjnA1 LEU 44 HG 0.01 -0.02 -0.26 -0.04 1.64 1.33 1sjnA1 LEU 44 HD13 0.00 0.00 -0.25 -0.04 0.93 0.64 1sjnA1 LEU 44 HD23 0.01 0.01 -0.06 -0.04 0.89 0.81 1sjnA1 VAL 45 H 0.01 0.73 0.25 -0.55 8.24 8.68 1sjnA1 VAL 45 HA 0.01 0.13 0.70 -0.75 4.13 4.21 1sjnA1 VAL 45 HB 0.01 -0.00 0.13 -0.04 2.12 2.22 1sjnA1 VAL 45 HG13 0.02 0.04 -0.08 -0.04 0.97 0.91 1sjnA1 VAL 45 HG23 0.00 0.03 -0.21 -0.04 0.95 0.73 1sjnA1 ARG 46 H 0.02 0.16 0.16 -0.55 8.46 8.25 1sjnA1 ARG 46 HA 0.03 0.15 0.73 -0.75 4.34 4.51 1sjnA1 ARG 46 HB2 0.03 -0.01 0.10 -0.04 1.90 1.98 1sjnA1 ARG 46 HB3 0.03 -0.08 0.03 -0.04 1.80 1.74 1sjnA1 ARG 46 HG2 0.03 0.03 0.00 -0.04 1.67 1.69 1sjnA1 ARG 46 HG3 0.02 0.03 0.04 -0.04 1.67 1.72 1sjnA1 ARG 46 HD2 0.02 -0.01 -0.01 -0.04 3.22 3.18 1sjnA1 ARG 46 HD3 0.02 0.03 -0.01 -0.04 3.22 3.22 1sjnA1 THR 47 H 0.04 0.43 0.31 -0.55 8.28 8.52 1sjnA1 THR 47 HA 0.06 0.36 1.06 -0.75 4.39 5.11 1sjnA1 THR 47 HB 0.06 -0.01 0.14 -0.04 4.32 4.46 1sjnA1 THR 47 HG23 0.03 0.01 -0.18 -0.04 1.22 1.04 1sjnA1 GLY 48 H 0.04 0.03 0.02 -0.55 8.43 7.98 1sjnA1 GLY 48 HA2 0.03 -0.01 0.27 -0.51 4.01 3.78 1sjnA1 GLY 48 HA3 0.03 0.17 0.38 -0.51 4.01 4.08 1sjnA1 VAL 49 H 0.05 0.07 -0.18 -0.55 8.24 7.62 1sjnA1 VAL 49 HA 0.03 0.24 1.10 -0.75 4.13 4.74 1sjnA1 VAL 49 HB 0.04 0.09 0.03 -0.04 2.12 2.23 1sjnA1 VAL 49 HG13 0.06 0.04 -0.16 -0.04 0.97 0.86 1sjnA1 VAL 49 HG23 0.05 -0.03 -0.16 -0.04 0.95 0.77 1sjnA1 ALA 50 H 0.02 0.59 0.36 -0.55 8.40 8.82 1sjnA1 ALA 50 HA 0.04 0.14 0.75 -0.75 4.34 4.51 1sjnA1 ALA 50 HB3 -0.03 -0.00 -0.15 -0.04 1.41 1.18 1sjnA1 VAL 51 H 0.05 0.26 0.14 -0.55 8.24 8.14 1sjnA1 VAL 51 HA 0.02 0.31 0.99 -0.75 4.13 4.70 1sjnA1 VAL 51 HB 0.03 0.04 -0.05 -0.04 2.12 2.09 1sjnA1 VAL 51 HG13 0.03 -0.02 -0.29 -0.04 0.97 0.65 1sjnA1 VAL 51 HG23 0.07 -0.02 -0.13 -0.04 0.95 0.82 1sjnA1 ALA 52 H 0.02 0.42 0.07 -0.55 8.40 8.36 1sjnA1 ALA 52 HA 0.03 0.31 0.84 -0.75 4.34 4.77 1sjnA1 ALA 52 HB3 0.02 -0.03 0.06 -0.04 1.41 1.42 1sjnA1 VAL 53 H 0.05 0.21 -0.16 -0.55 8.24 7.79 1sjnA1 VAL 53 HA 0.03 0.07 0.48 -0.75 4.13 3.96 1sjnA1 VAL 53 HB 0.04 0.01 -0.15 -0.04 2.12 1.98 1sjnA1 VAL 53 HG13 0.00 0.02 -0.40 -0.04 0.97 0.55 1sjnA1 VAL 53 HG23 0.03 -0.02 -0.13 -0.04 0.95 0.79 1sjnA1 PRO 54 HA 0.08 0.02 0.54 -0.51 4.44 4.57 1sjnA1 PRO 54 HB2 0.04 0.00 -0.06 -0.04 2.28 2.22 1sjnA1 PRO 54 HB3 0.06 0.01 0.11 -0.04 2.02 2.15 1sjnA1 PRO 54 HG2 0.02 0.01 0.07 -0.04 2.03 2.09 1sjnA1 PRO 54 HG3 0.03 0.10 0.14 -0.04 2.03 2.27 1sjnA1 PRO 54 HD2 0.01 0.01 0.12 -0.04 3.68 3.78 1sjnA1 PRO 54 HD3 0.02 0.19 0.28 -0.04 3.65 4.10 1sjnA1 PHE 55 H 0.21 0.11 0.17 -0.55 8.34 8.28 1sjnA1 PHE 55 HA 0.01 -0.01 0.58 -0.75 4.62 4.45 1sjnA1 PHE 55 HB2 0.01 0.03 0.15 -0.04 3.15 3.30 1sjnA1 PHE 55 HB3 0.01 0.01 0.13 -0.04 3.06 3.16 1sjnA1 PHE 55 HD2 0.01 0.00 -0.08 -0.04 7.28 7.17 1sjnA1 PHE 55 HE2 0.01 0.00 -0.00 -0.04 7.38 7.34 1sjnA1 PHE 55 HZ 0.01 0.01 0.01 -0.04 7.32 7.31 1sjnA1 GLY 56 H -0.71 0.11 0.23 -0.55 8.43 7.51 1sjnA1 GLY 56 HA2 -0.35 -0.01 0.42 -0.51 4.01 3.56 1sjnA1 GLY 56 HA3 -0.13 0.15 0.80 -0.51 4.01 4.33 1sjnA1 MET 57 H -0.10 0.47 -0.01 -0.55 8.47 8.28 1sjnA1 MET 57 HA -0.06 0.12 0.98 -0.75 4.52 4.81 1sjnA1 MET 57 HB2 -0.01 0.11 -0.07 -0.04 2.15 2.13 1sjnA1 MET 57 HB3 -0.02 0.00 0.00 -0.04 2.03 1.97 1sjnA1 MET 57 HG2 -0.02 -0.04 -0.24 -0.04 2.63 2.29 1sjnA1 MET 57 HG3 -0.02 -0.03 -0.52 -0.04 2.56 1.95 1sjnA1 MET 57 HE3 0.01 -0.01 -0.08 -0.04 2.10 1.98 1sjnA1 VAL 58 H -0.03 0.69 0.32 -0.55 8.24 8.67 1sjnA1 VAL 58 HA -0.02 0.13 0.80 -0.75 4.13 4.28 1sjnA1 VAL 58 HB -0.04 -0.04 -0.18 -0.04 2.12 1.82 1sjnA1 VAL 58 HG13 -0.02 0.02 -0.17 -0.04 0.97 0.75 1sjnA1 VAL 58 HG23 -0.02 0.04 -0.06 -0.04 0.95 0.87 1sjnA1 GLY 59 H -0.01 0.63 0.31 -0.55 8.43 8.81 1sjnA1 GLY 59 HA2 -0.03 0.34 1.06 -0.51 4.01 4.87 1sjnA1 GLY 59 HA3 -0.01 -0.04 0.41 -0.51 4.01 3.86 1sjnA1 LEU 60 H -0.08 0.75 0.36 -0.55 8.37 8.85 1sjnA1 LEU 60 HA -0.01 0.43 1.10 -0.75 4.35 5.12 1sjnA1 LEU 60 HB2 -0.17 -0.09 0.05 -0.04 1.64 1.39 1sjnA1 LEU 60 HB3 0.08 0.01 -0.08 -0.04 1.64 1.61 1sjnA1 LEU 60 HG -0.02 -0.08 -0.62 -0.04 1.64 0.88 1sjnA1 LEU 60 HD13 0.03 -0.01 -0.14 -0.04 0.93 0.78 1sjnA1 LEU 60 HD23 0.03 0.04 -0.07 -0.04 0.89 0.84 1sjnA1 VAL 61 H 0.03 0.64 0.23 -0.55 8.24 8.59 1sjnA1 VAL 61 HA -0.02 0.31 0.83 -0.75 4.13 4.50 1sjnA1 VAL 61 HB 0.02 -0.14 0.21 -0.04 2.12 2.16 1sjnA1 VAL 61 HG13 0.01 -0.01 -0.16 -0.04 0.97 0.77 1sjnA1 VAL 61 HG23 -0.01 0.02 -0.20 -0.04 0.95 0.72 1sjnA1 HIS 62 H 0.06 0.69 0.39 -0.55 8.41 9.00 1sjnA1 HIS 62 HA -0.02 0.14 0.84 -0.75 4.63 4.84 1sjnA1 HIS 62 HB2 -0.02 -0.05 0.02 -0.04 3.26 3.18 1sjnA1 HIS 62 HB3 -0.01 0.11 -0.01 -0.04 3.20 3.25 1sjnA1 HIS 62 HD2 -0.02 -0.01 -0.60 -0.04 6.97 6.30 1sjnA1 HIS 62 HE1 -0.01 0.00 -0.07 -0.04 7.75 7.63 1sjnA1 PRO 63 HA 0.02 0.11 0.62 -0.51 4.44 4.67 1sjnA1 PRO 63 HB2 -0.00 0.06 -0.09 -0.04 2.28 2.21 1sjnA1 PRO 63 HB3 -0.00 0.08 0.03 -0.04 2.02 2.09 1sjnA1 PRO 63 HG2 -0.02 0.09 0.08 -0.04 2.03 2.13 1sjnA1 PRO 63 HG3 -0.01 -0.02 0.07 -0.04 2.03 2.03 1sjnA1 PRO 63 HD2 -0.04 0.12 0.18 -0.04 3.68 3.90 1sjnA1 PRO 63 HD3 -0.01 0.13 0.26 -0.04 3.65 3.99 1sjnA1 ARG 64 H 0.00 0.20 0.06 -0.55 8.46 8.17 1sjnA1 ARG 64 HA 0.01 0.13 0.69 -0.75 4.34 4.42 1sjnA1 ARG 64 HB2 -0.01 0.01 0.04 -0.04 1.90 1.91 1sjnA1 ARG 64 HB3 -0.00 -0.09 -0.01 -0.04 1.80 1.65 1sjnA1 ARG 64 HG2 -0.01 0.03 -0.18 -0.04 1.67 1.47 1sjnA1 ARG 64 HG3 -0.02 -0.01 -0.25 -0.04 1.67 1.36 1sjnA1 ARG 64 HD2 -0.06 0.01 -0.23 -0.04 3.22 2.90 1sjnA1 ARG 64 HD3 -0.03 0.22 -0.16 -0.04 3.22 3.21 1sjnA1 SER 65 H 0.01 0.18 0.12 -0.55 8.46 8.22 1sjnA1 SER 65 HA -0.00 0.15 0.25 -0.75 4.49 4.13 1sjnA1 SER 65 HB2 0.00 0.06 0.04 -0.04 3.95 4.00 1sjnA1 SER 65 HB3 0.01 0.05 0.10 -0.04 3.93 4.05 1sjnA1 GLY 66 H 0.01 0.08 -0.09 -0.55 8.43 7.87 1sjnA1 GLY 66 HA2 0.00 0.12 0.35 -0.51 4.01 3.97 1sjnA1 GLY 66 HA3 0.01 0.08 0.32 -0.51 4.01 3.90 1sjnA1 LEU 67 H 0.00 0.09 -0.15 -0.55 8.37 7.77 1sjnA1 LEU 67 HA 0.00 0.07 0.46 -0.75 4.35 4.13 1sjnA1 LEU 67 HB2 -0.00 0.05 0.05 -0.04 1.64 1.69 1sjnA1 LEU 67 HB3 -0.00 0.01 -0.01 -0.04 1.64 1.60 1sjnA1 LEU 67 HG 0.00 -0.09 0.02 -0.04 1.64 1.53 1sjnA1 LEU 67 HD13 -0.00 0.01 0.03 -0.04 0.93 0.93 1sjnA1 LEU 67 HD23 0.00 0.01 0.01 -0.04 0.89 0.87 1sjnA1 ALA 68 H -0.00 0.29 -0.30 -0.55 8.40 7.84 1sjnA1 ALA 68 HA -0.01 0.15 0.52 -0.75 4.34 4.25 1sjnA1 ALA 68 HB3 -0.01 0.04 0.08 -0.04 1.41 1.48 1sjnA1 THR 69 H -0.00 0.45 -0.10 -0.55 8.28 8.08 1sjnA1 THR 69 HA -0.00 0.10 0.47 -0.75 4.39 4.20 1sjnA1 THR 69 HB -0.00 0.03 0.16 -0.04 4.32 4.48 1sjnA1 THR 69 HG23 -0.00 -0.01 -0.12 -0.04 1.22 1.05 1sjnA1 ARG 70 H 0.00 0.52 0.05 -0.55 8.46 8.48 1sjnA1 ARG 70 HA 0.00 0.05 0.34 -0.75 4.34 3.98 1sjnA1 ARG 70 HB2 0.00 0.02 0.16 -0.04 1.90 2.05 1sjnA1 ARG 70 HB3 0.00 -0.02 -0.01 -0.04 1.80 1.74 1sjnA1 ARG 70 HG2 0.00 -0.01 0.04 -0.04 1.67 1.67 1sjnA1 ARG 70 HG3 0.00 0.04 0.10 -0.04 1.67 1.77 1sjnA1 ARG 70 HD2 0.01 -0.00 -0.03 -0.04 3.22 3.15 1sjnA1 ARG 70 HD3 0.01 -0.01 0.00 -0.04 3.22 3.18 1sjnA1 VAL 71 H -0.00 0.37 -0.06 -0.55 8.24 8.00 1sjnA1 VAL 71 HA -0.00 0.23 0.95 -0.75 4.13 4.56 1sjnA1 VAL 71 HB -0.00 0.04 0.12 -0.04 2.12 2.23 1sjnA1 VAL 71 HG13 0.00 -0.01 -0.14 -0.04 0.97 0.77 1sjnA1 VAL 71 HG23 -0.00 -0.00 -0.04 -0.04 0.95 0.86 1sjnA1 GLY 72 H -0.00 0.27 -0.10 -0.55 8.43 8.05 1sjnA1 GLY 72 HA2 -0.01 0.24 0.34 -0.51 4.01 4.07 1sjnA1 GLY 72 HA3 -0.01 -0.02 0.46 -0.51 4.01 3.93 1sjnA1 LEU 73 H -0.01 0.22 -0.12 -0.55 8.37 7.92 1sjnA1 LEU 73 HA -0.01 0.19 0.68 -0.75 4.35 4.46 1sjnA1 LEU 73 HB2 -0.01 -0.00 -0.03 -0.04 1.64 1.56 1sjnA1 LEU 73 HB3 -0.01 -0.13 -0.11 -0.04 1.64 1.35 1sjnA1 LEU 73 HG -0.01 0.06 -0.19 -0.04 1.64 1.46 1sjnA1 LEU 73 HD13 -0.01 0.03 -0.02 -0.04 0.93 0.88 1sjnA1 LEU 73 HD23 -0.01 -0.02 -0.04 -0.04 0.89 0.77 1sjnA1 SER 74 H -0.01 0.63 0.44 -0.55 8.46 8.98 1sjnA1 SER 74 HA -0.01 0.09 0.62 -0.75 4.49 4.44 1sjnA1 SER 74 HB2 -0.01 0.07 -0.15 -0.04 3.95 3.82 1sjnA1 SER 74 HB3 -0.01 0.03 0.02 -0.04 3.93 3.93 1sjnA1 ILE 75 H -0.01 0.27 0.17 -0.55 8.25 8.12 1sjnA1 ILE 75 HA -0.01 0.36 0.82 -0.75 4.18 4.60 1sjnA1 ILE 75 HB -0.00 -0.01 0.08 -0.04 1.89 1.91 1sjnA1 ILE 75 HG12 -0.00 0.04 -0.21 -0.04 1.49 1.29 1sjnA1 ILE 75 HG13 -0.00 -0.05 -0.52 -0.04 1.21 0.60 1sjnA1 ILE 75 HG23 -0.00 -0.05 -0.15 -0.04 0.93 0.69 1sjnA1 ILE 75 HD13 0.01 0.00 -0.27 -0.04 0.88 0.59 1sjnA1 VAL 76 H -0.01 0.60 0.20 -0.55 8.24 8.49 1sjnA1 VAL 76 HA -0.01 0.08 0.19 -0.75 4.13 3.64 1sjnA1 VAL 76 HB -0.01 -0.07 0.11 -0.04 2.12 2.11 1sjnA1 VAL 76 HG13 -0.01 0.01 -0.08 -0.04 0.97 0.85 1sjnA1 VAL 76 HG23 -0.01 0.05 -0.09 -0.04 0.95 0.87 1sjnA1 ASN 77 H -0.01 0.01 -0.14 -0.55 8.53 7.84 1sjnA1 ASN 77 HA -0.01 0.25 0.62 -0.75 4.76 4.86 1sjnA1 ASN 77 HB2 -0.02 0.05 0.12 -0.04 2.88 3.00 1sjnA1 ASN 77 HB3 -0.01 -0.02 0.01 -0.04 2.79 2.72 1sjnA1 ASN 77 HD21 -0.03 -0.03 0.03 -0.04 7.03 6.97 1sjnA1 ASN 77 HD22 -0.03 0.04 0.06 -0.04 7.74 7.77 1sjnA1 SER 78 H -0.01 0.36 -0.52 -0.55 8.46 7.74 1sjnA1 SER 78 HA 0.00 -0.11 0.23 -0.75 4.49 3.86 1sjnA1 SER 78 HB2 -0.01 -0.09 0.14 -0.04 3.95 3.94 1sjnA1 SER 78 HB3 -0.03 0.06 0.11 -0.04 3.93 4.03 1sjnA1 PRO 79 HA 0.04 0.12 0.52 -0.51 4.44 4.61 1sjnA1 PRO 79 HB2 0.12 0.03 -0.07 -0.04 2.28 2.33 1sjnA1 PRO 79 HB3 0.01 -0.03 0.04 -0.04 2.02 2.00 1sjnA1 PRO 79 HG2 0.02 0.01 0.09 -0.04 2.03 2.10 1sjnA1 PRO 79 HG3 -0.04 -0.01 0.07 -0.04 2.03 2.01 1sjnA1 PRO 79 HD2 -0.02 0.10 0.30 -0.04 3.68 4.02 1sjnA1 PRO 79 HD3 -0.05 0.08 0.24 -0.04 3.65 3.88 1sjnA1 GLY 80 H 0.04 0.37 0.27 -0.55 8.43 8.57 1sjnA1 GLY 80 HA2 -0.01 0.18 0.58 -0.51 4.01 4.25 1sjnA1 GLY 80 HA3 -0.01 -0.06 0.34 -0.51 4.01 3.78 1sjnA1 THR 81 H -0.04 0.17 0.21 -0.55 8.28 8.07 1sjnA1 THR 81 HA -0.02 0.24 0.78 -0.75 4.39 4.64 1sjnA1 THR 81 HB -0.04 -0.06 0.20 -0.04 4.32 4.38 1sjnA1 THR 81 HG23 -0.02 -0.01 -0.08 -0.04 1.22 1.06 1sjnA1 ILE 82 H -0.03 0.89 0.31 -0.55 8.25 8.87 1sjnA1 ILE 82 HA -0.12 0.09 0.86 -0.75 4.18 4.26 1sjnA1 ILE 82 HB -0.00 -0.11 0.21 -0.04 1.89 1.94 1sjnA1 ILE 82 HG12 -0.03 0.07 -0.31 -0.04 1.49 1.19 1sjnA1 ILE 82 HG13 -0.00 -0.01 -0.15 -0.04 1.21 1.01 1sjnA1 ILE 82 HG23 0.07 0.02 -0.09 -0.04 0.93 0.89 1sjnA1 ILE 82 HD13 -0.07 0.01 -0.22 -0.04 0.88 0.56 1sjnA1 ASP 83 H -0.05 0.13 0.15 -0.55 8.40 8.08 1sjnA1 ASP 83 HA -0.00 0.16 0.54 -0.75 4.63 4.57 1sjnA1 ASP 83 HB2 0.05 -0.04 0.08 -0.04 2.71 2.75 1sjnA1 ASP 83 HB3 0.03 -0.05 0.09 -0.04 2.70 2.73 1sjnA1 ALA 84 H 0.01 0.18 0.21 -0.55 8.40 8.25 1sjnA1 ALA 84 HA 0.05 0.13 0.29 -0.75 4.34 4.06 1sjnA1 ALA 84 HB3 0.05 0.04 -0.03 -0.04 1.41 1.43 1sjnA1 GLY 85 H 0.09 -0.02 -0.22 -0.55 8.43 7.74 1sjnA1 GLY 85 HA2 0.08 0.14 0.51 -0.51 4.01 4.23 1sjnA1 GLY 85 HA3 0.09 -0.05 0.27 -0.51 4.01 3.82 1sjnA1 TYR 86 H 0.18 0.47 -0.36 -0.55 8.29 8.04 1sjnA1 TYR 86 HA 0.02 -0.03 0.29 -0.75 4.56 4.09 1sjnA1 TYR 86 HB2 0.01 -0.11 0.10 -0.04 3.06 3.02 1sjnA1 TYR 86 HB3 0.01 0.16 0.16 -0.04 2.98 3.26 1sjnA1 TYR 86 HD2 0.01 0.04 -0.05 -0.04 7.15 7.11 1sjnA1 TYR 86 HE2 0.01 0.05 -0.28 -0.04 6.85 6.59 1sjnA1 ARG 87 H -0.37 0.05 0.22 -0.55 8.46 7.80 1sjnA1 ARG 87 HA -0.17 0.36 0.95 -0.75 4.34 4.72 1sjnA1 ARG 87 HB2 -0.13 -0.05 0.05 -0.04 1.90 1.72 1sjnA1 ARG 87 HB3 -0.10 -0.04 0.13 -0.04 1.80 1.75 1sjnA1 ARG 87 HG2 -0.04 0.11 -0.48 -0.04 1.67 1.22 1sjnA1 ARG 87 HG3 -0.04 -0.05 -0.05 -0.04 1.67 1.49 1sjnA1 ARG 87 HD2 -0.03 -0.09 -0.06 -0.04 3.22 3.00 1sjnA1 ARG 87 HD3 -0.03 0.21 -0.04 -0.04 3.22 3.32 1sjnA1 GLY 88 H -1.63 -0.03 0.03 -0.55 8.43 6.25 1sjnA1 GLY 88 HA2 -0.25 0.13 0.68 -0.51 4.01 4.06 1sjnA1 GLY 88 HA3 -0.50 0.02 0.33 -0.51 4.01 3.35 1sjnA1 GLU 89 H -0.00 0.08 0.10 -0.55 8.60 8.23 1sjnA1 GLU 89 HA 0.04 0.23 0.57 -0.75 4.29 4.38 1sjnA1 GLU 89 HB2 0.02 0.00 0.05 -0.04 2.09 2.13 1sjnA1 GLU 89 HB3 0.06 -0.04 0.05 -0.04 1.99 2.02 1sjnA1 GLU 89 HG2 0.06 0.12 -0.20 -0.04 2.34 2.27 1sjnA1 GLU 89 HG3 0.05 0.05 0.07 -0.04 2.34 2.47 1sjnA1 ILE 90 H 0.10 0.65 0.36 -0.55 8.25 8.81 1sjnA1 ILE 90 HA 0.14 0.06 0.55 -0.75 4.18 4.18 1sjnA1 ILE 90 HB 0.06 -0.04 0.12 -0.04 1.89 2.00 1sjnA1 ILE 90 HG12 0.12 0.01 -0.04 -0.04 1.49 1.53 1sjnA1 ILE 90 HG13 0.13 0.05 0.02 -0.04 1.21 1.36 1sjnA1 ILE 90 HG23 0.03 -0.00 -0.22 -0.04 0.93 0.69 1sjnA1 ILE 90 HD13 0.05 -0.00 -0.13 -0.04 0.88 0.75 1sjnA1 LYS 91 H 0.03 0.22 0.19 -0.55 8.42 8.30 1sjnA1 LYS 91 HA 0.03 0.24 0.89 -0.75 4.32 4.73 1sjnA1 LYS 91 HB2 0.02 -0.01 0.02 -0.04 1.87 1.86 1sjnA1 LYS 91 HB3 0.02 -0.03 -0.16 -0.04 1.79 1.58 1sjnA1 LYS 91 HG2 0.04 -0.05 -0.21 -0.04 1.46 1.20 1sjnA1 LYS 91 HG3 0.08 0.15 -0.41 -0.04 1.46 1.23 1sjnA1 LYS 91 HD2 0.04 0.00 -0.08 -0.04 1.69 1.61 1sjnA1 LYS 91 HD3 0.03 -0.00 -0.15 -0.04 1.68 1.52 1sjnA1 LYS 91 HE2 0.05 -0.06 -0.09 -0.04 2.99 2.85 1sjnA1 LYS 91 HE3 0.09 0.04 -0.04 -0.04 2.99 3.05 1sjnA1 VAL 92 H 0.01 0.71 0.24 -0.55 8.24 8.66 1sjnA1 VAL 92 HA 0.00 0.13 0.90 -0.75 4.13 4.41 1sjnA1 VAL 92 HB 0.01 0.01 0.06 -0.04 2.12 2.16 1sjnA1 VAL 92 HG13 0.00 0.01 -0.25 -0.04 0.97 0.69 1sjnA1 VAL 92 HG23 0.01 0.01 -0.30 -0.04 0.95 0.63 1sjnA1 ALA 93 H -0.00 0.16 0.08 -0.55 8.40 8.09 1sjnA1 ALA 93 HA -0.00 0.30 0.72 -0.75 4.34 4.60 1sjnA1 ALA 93 HB3 -0.01 -0.02 0.13 -0.04 1.41 1.47 1sjnA1 LEU 94 H -0.00 0.41 0.28 -0.55 8.37 8.51 1sjnA1 LEU 94 HA -0.00 0.25 0.65 -0.75 4.35 4.49 1sjnA1 LEU 94 HB2 -0.00 -0.04 0.09 -0.04 1.64 1.64 1sjnA1 LEU 94 HB3 -0.01 0.04 -0.00 -0.04 1.64 1.63 1sjnA1 LEU 94 HG 0.00 -0.02 -0.06 -0.04 1.64 1.53 1sjnA1 LEU 94 HD13 -0.00 -0.01 -0.07 -0.04 0.93 0.80 1sjnA1 LEU 94 HD23 -0.00 0.01 -0.06 -0.04 0.89 0.80 1sjnA1 ILE 95 H -0.01 0.56 0.30 -0.55 8.25 8.55 1sjnA1 ILE 95 HA -0.01 0.27 0.79 -0.75 4.18 4.48 1sjnA1 ILE 95 HB -0.01 -0.03 -0.20 -0.04 1.89 1.62 1sjnA1 ILE 95 HG12 -0.01 0.00 -0.48 -0.04 1.49 0.97 1sjnA1 ILE 95 HG13 -0.01 0.14 -0.35 -0.04 1.21 0.95 1sjnA1 ILE 95 HG23 -0.01 -0.02 -0.29 -0.04 0.93 0.57 1sjnA1 ILE 95 HD13 -0.01 -0.00 -0.15 -0.04 0.88 0.68 1sjnA1 ASN 96 H -0.01 0.69 0.14 -0.55 8.53 8.81 1sjnA1 ASN 96 HA -0.01 0.13 0.83 -0.75 4.76 4.96 1sjnA1 ASN 96 HB2 -0.01 -0.06 0.00 -0.04 2.88 2.77 1sjnA1 ASN 96 HB3 -0.01 0.04 0.16 -0.04 2.79 2.94 1sjnA1 ASN 96 HD21 -0.01 0.52 0.02 -0.04 7.03 7.52 1sjnA1 ASN 96 HD22 -0.01 0.18 -0.38 -0.04 7.74 7.48 1sjnA1 LEU 97 H -0.01 0.80 0.29 -0.55 8.37 8.91 1sjnA1 LEU 97 HA -0.01 0.14 0.74 -0.75 4.35 4.47 1sjnA1 LEU 97 HB2 -0.01 0.11 0.11 -0.04 1.64 1.81 1sjnA1 LEU 97 HB3 -0.01 -0.05 0.16 -0.04 1.64 1.70 1sjnA1 LEU 97 HG -0.01 0.00 -0.14 -0.04 1.64 1.45 1sjnA1 LEU 97 HD13 -0.01 -0.01 -0.05 -0.04 0.93 0.82 1sjnA1 LEU 97 HD23 -0.01 0.00 -0.15 -0.04 0.89 0.70 1sjnA1 ASP 98 H -0.01 0.07 -0.17 -0.55 8.40 7.75 1sjnA1 ASP 98 HA -0.00 0.13 0.66 -0.75 4.63 4.67 1sjnA1 ASP 98 HB2 -0.00 0.25 0.06 -0.04 2.71 2.97 1sjnA1 ASP 98 HB3 -0.01 0.11 0.09 -0.04 2.70 2.85 1sjnA1 PRO 99 HA -0.00 0.13 0.50 -0.51 4.44 4.56 1sjnA1 PRO 99 HB2 -0.00 0.01 -0.02 -0.04 2.28 2.22 1sjnA1 PRO 99 HB3 -0.00 0.03 0.10 -0.04 2.02 2.10 1sjnA1 PRO 99 HG2 -0.00 -0.02 0.08 -0.04 2.03 2.04 1sjnA1 PRO 99 HG3 -0.00 0.03 0.08 -0.04 2.03 2.10 1sjnA1 PRO 99 HD2 -0.00 0.05 0.26 -0.04 3.68 3.95 1sjnA1 PRO 99 HD3 -0.00 0.23 0.23 -0.04 3.65 4.06 1sjnA1 ALA 100 H -0.00 -0.00 -0.13 -0.55 8.40 7.71 1sjnA1 ALA 100 HA -0.00 0.30 1.14 -0.75 4.34 5.02 1sjnA1 ALA 100 HB3 -0.00 -0.01 -0.03 -0.04 1.41 1.33 1sjnA1 ALA 101 H -0.00 0.04 0.05 -0.55 8.40 7.94 1sjnA1 ALA 101 HA -0.00 0.22 0.95 -0.75 4.34 4.75 1sjnA1 ALA 101 HB3 -0.00 0.01 0.04 -0.04 1.41 1.41 1sjnA1 PRO 102 HA -0.01 0.25 0.52 -0.51 4.44 4.69 1sjnA1 PRO 102 HB2 -0.02 -0.02 -0.19 -0.04 2.28 2.02 1sjnA1 PRO 102 HB3 -0.01 -0.01 -0.02 -0.04 2.02 1.94 1sjnA1 PRO 102 HG2 -0.01 -0.01 -0.01 -0.04 2.03 1.96 1sjnA1 PRO 102 HG3 -0.01 0.02 0.02 -0.04 2.03 2.02 1sjnA1 PRO 102 HD2 -0.00 0.06 0.23 -0.04 3.68 3.93 1sjnA1 PRO 102 HD3 -0.00 0.19 0.22 -0.04 3.65 4.01 1sjnA1 ILE 103 H -0.02 0.55 0.27 -0.55 8.25 8.50 1sjnA1 ILE 103 HA -0.02 0.16 0.83 -0.75 4.18 4.40 1sjnA1 ILE 103 HB -0.02 -0.06 0.11 -0.04 1.89 1.88 1sjnA1 ILE 103 HG12 -0.01 0.02 -0.03 -0.04 1.49 1.43 1sjnA1 ILE 103 HG13 -0.01 0.08 -0.22 -0.04 1.21 1.02 1sjnA1 ILE 103 HG23 -0.02 -0.02 -0.21 -0.04 0.93 0.64 1sjnA1 ILE 103 HD13 -0.01 0.01 -0.17 -0.04 0.88 0.67 1sjnA1 VAL 104 H -0.04 0.21 0.05 -0.55 8.24 7.92 1sjnA1 VAL 104 HA -0.10 0.15 0.98 -0.75 4.13 4.40 1sjnA1 VAL 104 HB -0.09 -0.01 0.13 -0.04 2.12 2.11 1sjnA1 VAL 104 HG13 -0.37 -0.01 -0.20 -0.04 0.97 0.34 1sjnA1 VAL 104 HG23 -0.04 0.01 -0.12 -0.04 0.95 0.75 1sjnA1 VAL 105 H -0.12 0.77 0.32 -0.55 8.24 8.66 1sjnA1 VAL 105 HA -0.07 0.10 0.85 -0.75 4.13 4.26 1sjnA1 VAL 105 HB -0.04 0.04 0.15 -0.04 2.12 2.23 1sjnA1 VAL 105 HG13 0.00 0.01 -0.14 -0.04 0.97 0.81 1sjnA1 VAL 105 HG23 -0.03 -0.01 -0.17 -0.04 0.95 0.71 1sjnA1 HIS 106 H 0.03 0.16 0.09 -0.55 8.41 8.15 1sjnA1 HIS 106 HA 0.02 0.08 0.94 -0.75 4.63 4.92 1sjnA1 HIS 106 HB2 0.02 -0.02 0.02 -0.04 3.26 3.24 1sjnA1 HIS 106 HB3 0.02 0.14 -0.02 -0.04 3.20 3.30 1sjnA1 HIS 106 HD2 0.01 -0.02 0.01 -0.04 6.97 6.92 1sjnA1 HIS 106 HE1 0.01 0.00 -0.08 -0.04 7.75 7.64 1sjnA1 ARG 107 H 0.12 0.04 -0.18 -0.55 8.46 7.88 1sjnA1 ARG 107 HA 0.07 0.13 0.27 -0.75 4.34 4.06 1sjnA1 ARG 107 HB2 0.05 -0.10 -0.27 -0.04 1.90 1.54 1sjnA1 ARG 107 HB3 0.05 -0.05 -0.02 -0.04 1.80 1.74 1sjnA1 ARG 107 HG2 0.02 0.03 -0.33 -0.04 1.67 1.35 1sjnA1 ARG 107 HG3 0.03 0.02 -0.16 -0.04 1.67 1.52 1sjnA1 ARG 107 HD2 0.02 0.14 -0.03 -0.04 3.22 3.31 1sjnA1 ARG 107 HD3 0.02 -0.07 -0.07 -0.04 3.22 3.06 1sjnA1 GLY 108 H 0.10 0.67 0.28 -0.55 8.43 8.93 1sjnA1 GLY 108 HA2 0.08 0.01 0.33 -0.51 4.01 3.92 1sjnA1 GLY 108 HA3 0.05 0.11 0.65 -0.51 4.01 4.32 1sjnA1 ASP 109 H 0.12 0.50 -0.11 -0.55 8.40 8.36 1sjnA1 ASP 109 HA 0.10 0.08 0.57 -0.75 4.63 4.63 1sjnA1 ASP 109 HB2 0.07 0.05 0.11 -0.04 2.71 2.89 1sjnA1 ASP 109 HB3 0.04 0.02 -0.07 -0.04 2.70 2.65 1sjnA1 ARG 110 H 0.01 0.14 0.16 -0.55 8.46 8.21 1sjnA1 ARG 110 HA -0.23 0.27 0.81 -0.75 4.34 4.43 1sjnA1 ARG 110 HB2 -0.09 -0.05 0.19 -0.04 1.90 1.90 1sjnA1 ARG 110 HB3 -0.18 -0.04 0.02 -0.04 1.80 1.55 1sjnA1 ARG 110 HG2 -0.88 0.05 -0.23 -0.04 1.67 0.57 1sjnA1 ARG 110 HG3 -0.26 0.06 -0.13 -0.04 1.67 1.29 1sjnA1 ARG 110 HD2 -0.18 -0.07 0.00 -0.04 3.22 2.93 1sjnA1 ARG 110 HD3 -0.19 0.06 -0.04 -0.04 3.22 3.01 1sjnA1 ILE 111 H -0.07 0.57 0.25 -0.55 8.25 8.45 1sjnA1 ILE 111 HA -0.02 0.14 0.76 -0.75 4.18 4.31 1sjnA1 ILE 111 HB -0.01 -0.03 0.02 -0.04 1.89 1.83 1sjnA1 ILE 111 HG12 0.00 0.04 -0.29 -0.04 1.49 1.20 1sjnA1 ILE 111 HG13 -0.01 0.03 -0.29 -0.04 1.21 0.90 1sjnA1 ILE 111 HG23 0.01 0.01 -0.22 -0.04 0.93 0.68 1sjnA1 ILE 111 HD13 0.01 -0.01 -0.17 -0.04 0.88 0.67 1sjnA1 ALA 112 H -0.07 0.37 0.17 -0.55 8.40 8.33 1sjnA1 ALA 112 HA -0.01 0.06 0.56 -0.75 4.34 4.20 1sjnA1 ALA 112 HB3 -0.01 0.04 -0.19 -0.04 1.41 1.21 1sjnA1 GLN 113 H 0.01 0.70 0.30 -0.55 8.47 8.94 1sjnA1 GLN 113 HA -0.05 0.24 0.93 -0.75 4.36 4.72 1sjnA1 GLN 113 HB2 -0.03 -0.03 -0.24 -0.04 2.15 1.81 1sjnA1 GLN 113 HB3 0.01 0.06 -0.05 -0.04 2.02 1.99 1sjnA1 GLN 113 HG2 -0.07 0.03 -0.41 -0.04 2.40 1.90 1sjnA1 GLN 113 HG3 -0.04 -0.03 -0.33 -0.04 2.39 1.95 1sjnA1 GLN 113 HE21 0.02 -0.01 -0.07 -0.04 6.97 6.88 1sjnA1 GLN 113 HE22 -0.01 -0.08 -0.11 -0.04 7.69 7.44 1sjnA1 LEU 114 H -0.06 0.76 0.30 -0.55 8.37 8.83 1sjnA1 LEU 114 HA -0.09 0.31 1.02 -0.75 4.35 4.83 1sjnA1 LEU 114 HB2 -0.03 -0.05 -0.08 -0.04 1.64 1.44 1sjnA1 LEU 114 HB3 -0.03 -0.01 0.13 -0.04 1.64 1.69 1sjnA1 LEU 114 HG -0.04 0.04 -0.38 -0.04 1.64 1.23 1sjnA1 LEU 114 HD13 -0.03 0.01 -0.13 -0.04 0.93 0.74 1sjnA1 LEU 114 HD23 0.00 -0.01 -0.15 -0.04 0.89 0.69 1sjnA1 LEU 115 H -0.20 0.70 0.38 -0.55 8.37 8.71 1sjnA1 LEU 115 HA -0.09 0.25 0.98 -0.75 4.35 4.74 1sjnA1 LEU 115 HB2 -0.30 -0.02 0.09 -0.04 1.64 1.37 1sjnA1 LEU 115 HB3 -0.12 0.07 -0.03 -0.04 1.64 1.53 1sjnA1 LEU 115 HG -0.11 0.13 -0.30 -0.04 1.64 1.32 1sjnA1 LEU 115 HD13 -0.39 -0.05 -0.30 -0.04 0.93 0.15 1sjnA1 LEU 115 HD23 -0.10 -0.01 -0.07 -0.04 0.89 0.67 1sjnA1 VAL 116 H -0.04 0.30 0.22 -0.55 8.24 8.17 1sjnA1 VAL 116 HA -0.03 0.30 1.08 -0.75 4.13 4.72 1sjnA1 VAL 116 HB -0.02 -0.00 0.10 -0.04 2.12 2.16 1sjnA1 VAL 116 HG13 -0.01 0.00 -0.16 -0.04 0.97 0.76 1sjnA1 VAL 116 HG23 -0.02 -0.01 -0.19 -0.04 0.95 0.69 1sjnA1 GLN 117 H -0.03 0.66 0.32 -0.55 8.47 8.88 1sjnA1 GLN 117 HA -0.02 0.13 0.89 -0.75 4.36 4.61 1sjnA1 GLN 117 HB2 -0.02 -0.02 -0.02 -0.04 2.15 2.05 1sjnA1 GLN 117 HB3 -0.01 0.11 0.08 -0.04 2.02 2.16 1sjnA1 GLN 117 HG2 -0.01 0.03 0.04 -0.04 2.40 2.41 1sjnA1 GLN 117 HG3 -0.03 -0.08 -0.45 -0.04 2.39 1.80 1sjnA1 GLN 117 HE21 0.02 -0.02 -0.02 -0.04 6.97 6.90 1sjnA1 GLN 117 HE22 0.00 0.01 0.00 -0.04 7.69 7.66 1sjnA1 ARG 118 H -0.01 0.09 0.16 -0.55 8.46 8.15 1sjnA1 ARG 118 HA -0.03 0.20 0.90 -0.75 4.34 4.65 1sjnA1 ARG 118 HB2 -0.01 -0.07 0.10 -0.04 1.90 1.88 1sjnA1 ARG 118 HB3 -0.02 0.07 0.07 -0.04 1.80 1.87 1sjnA1 ARG 118 HG2 -0.01 0.09 0.04 -0.04 1.67 1.75 1sjnA1 ARG 118 HG3 -0.01 -0.06 0.07 -0.04 1.67 1.63 1sjnA1 ARG 118 HD2 -0.01 -0.04 0.02 -0.04 3.22 3.16 1sjnA1 ARG 118 HD3 -0.01 0.02 0.03 -0.04 3.22 3.22 1sjnA1 VAL 119 H -0.06 0.77 0.31 -0.55 8.24 8.71 1sjnA1 VAL 119 HA -0.03 0.09 0.62 -0.75 4.13 4.05 1sjnA1 VAL 119 HB -0.04 0.06 -0.28 -0.04 2.12 1.82 1sjnA1 VAL 119 HG13 -0.10 -0.02 -0.38 -0.04 0.97 0.44 1sjnA1 VAL 119 HG23 -0.04 0.01 -0.08 -0.04 0.95 0.80 1sjnA1 GLU 120 H -0.03 0.18 0.08 -0.55 8.60 8.28 1sjnA1 GLU 120 HA -0.04 0.14 0.82 -0.75 4.29 4.46 1sjnA1 GLU 120 HB2 -0.02 -0.01 0.17 -0.04 2.09 2.19 1sjnA1 GLU 120 HB3 -0.01 -0.00 -0.03 -0.04 1.99 1.90 1sjnA1 GLU 120 HG2 -0.02 -0.01 -0.05 -0.04 2.34 2.22 1sjnA1 GLU 120 HG3 -0.01 0.01 0.00 -0.04 2.34 2.30 1sjnA1 LEU 121 H -0.06 0.23 0.05 -0.55 8.37 8.04 1sjnA1 LEU 121 HA -0.05 0.12 0.50 -0.75 4.35 4.16 1sjnA1 LEU 121 HB2 -0.07 -0.00 0.18 -0.04 1.64 1.71 1sjnA1 LEU 121 HB3 -0.06 0.03 0.09 -0.04 1.64 1.66 1sjnA1 LEU 121 HG -0.21 0.08 -0.09 -0.04 1.64 1.39 1sjnA1 LEU 121 HD13 -0.60 -0.03 0.05 -0.04 0.93 0.31 1sjnA1 LEU 121 HD23 -0.14 0.01 -0.10 -0.04 0.89 0.62 1sjnA1 VAL 122 H -0.01 0.38 -0.01 -0.55 8.24 8.05 1sjnA1 VAL 122 HA 0.00 -0.01 0.08 -0.75 4.13 3.45 1sjnA1 VAL 122 HB 0.01 0.08 -0.11 -0.04 2.12 2.06 1sjnA1 VAL 122 HG13 -0.00 0.01 -0.05 -0.04 0.97 0.88 1sjnA1 VAL 122 HG23 0.00 0.01 -0.01 -0.04 0.95 0.91 1sjnA1 GLU 123 H 0.01 0.11 0.13 -0.55 8.60 8.31 1sjnA1 GLU 123 HA 0.02 0.12 0.83 -0.75 4.29 4.51 1sjnA1 GLU 123 HB2 0.02 0.03 0.13 -0.04 2.09 2.23 1sjnA1 GLU 123 HB3 0.02 -0.05 0.16 -0.04 1.99 2.08 1sjnA1 GLU 123 HG2 0.02 0.13 -0.26 -0.04 2.34 2.19 1sjnA1 GLU 123 HG3 0.02 -0.01 0.05 -0.04 2.34 2.36 1sjnA1 LEU 124 H 0.01 0.15 0.04 -0.55 8.37 8.03 1sjnA1 LEU 124 HA 0.02 0.08 0.61 -0.75 4.35 4.31 1sjnA1 LEU 124 HB2 0.01 -0.01 0.10 -0.04 1.64 1.71 1sjnA1 LEU 124 HB3 0.02 -0.00 -0.06 -0.04 1.64 1.55 1sjnA1 LEU 124 HG 0.02 0.01 -0.01 -0.04 1.64 1.62 1sjnA1 LEU 124 HD13 0.01 0.01 -0.15 -0.04 0.93 0.76 1sjnA1 LEU 124 HD23 0.01 0.00 -0.01 -0.04 0.89 0.85 1sjnA1 VAL 125 H 0.03 0.23 0.08 -0.55 8.24 8.02 1sjnA1 VAL 125 HA 0.01 0.15 0.83 -0.75 4.13 4.36 1sjnA1 VAL 125 HB 0.03 -0.03 0.11 -0.04 2.12 2.18 1sjnA1 VAL 125 HG13 0.01 0.00 -0.13 -0.04 0.97 0.81 1sjnA1 VAL 125 HG23 0.02 0.03 -0.19 -0.04 0.95 0.77 1sjnA1 GLU 126 H 0.00 0.15 0.02 -0.55 8.60 8.23 1sjnA1 GLU 126 HA -0.01 0.06 0.55 -0.75 4.29 4.13 1sjnA1 GLU 126 HB2 -0.01 -0.01 0.05 -0.04 2.09 2.08 1sjnA1 GLU 126 HB3 -0.01 -0.01 0.07 -0.04 1.99 1.99 1sjnA1 GLU 126 HG2 -0.04 0.02 -0.26 -0.04 2.34 2.03 1sjnA1 GLU 126 HG3 -0.04 0.02 0.03 -0.04 2.34 2.32 1sjnA1 VAL 127 H -0.07 0.21 0.21 -0.55 8.24 8.03 1sjnA1 VAL 127 HA -0.04 0.16 0.80 -0.75 4.13 4.29 1sjnA1 VAL 127 HB -0.06 -0.00 0.11 -0.04 2.12 2.12 1sjnA1 VAL 127 HG13 0.01 0.04 -0.18 -0.04 0.97 0.80 1sjnA1 VAL 127 HG23 -0.18 -0.01 -0.15 -0.04 0.95 0.57 1sjnA1 SER 128 H -0.06 0.15 0.15 -0.55 8.46 8.15 1sjnA1 SER 128 HA -0.08 0.13 0.54 -0.75 4.49 4.32 1sjnA1 SER 128 HB2 -0.05 0.02 0.06 -0.04 3.95 3.94 1sjnA1 SER 128 HB3 -0.04 0.01 0.07 -0.04 3.93 3.92 1sjnA1 SER 129 H -0.13 0.20 0.01 -0.55 8.46 8.00 1sjnA1 SER 129 HA -0.28 0.10 0.45 -0.75 4.49 4.01 1sjnA1 SER 129 HB2 -0.05 0.03 0.12 -0.04 3.95 4.02 1sjnA1 SER 129 HB3 -0.07 0.10 -0.10 -0.04 3.93 3.82 1sjnA1 PHE 130 H -0.15 0.14 0.09 -0.55 8.34 7.87 1sjnA1 PHE 130 HA -0.00 0.15 0.81 -0.75 4.62 4.83 1sjnA1 PHE 130 HB2 -0.00 -0.00 -0.03 -0.04 3.15 3.07 1sjnA1 PHE 130 HB3 -0.00 0.04 0.01 -0.04 3.06 3.08 1sjnA1 PHE 130 HD2 -0.00 0.01 -0.00 -0.04 7.28 7.25 1sjnA1 PHE 130 HE2 -0.00 0.02 -0.02 -0.04 7.38 7.33 1sjnA1 PHE 130 HZ -0.00 0.01 -0.03 -0.04 7.32 7.27 1sjnA1 ASP 131 H 0.17 0.14 0.09 -0.55 8.40 8.26 1sjnA1 ASP 131 HA 0.06 0.06 0.39 -0.75 4.63 4.39 1sjnA1 ASP 131 HB2 0.06 -0.01 0.12 -0.04 2.71 2.84 1sjnA1 ASP 131 HB3 0.05 -0.01 0.20 -0.04 2.70 2.90 1sjnA1 GLU 132 H 0.05 0.17 0.13 -0.55 8.60 8.40 1sjnA1 GLU 132 HA 0.04 0.19 0.53 -0.75 4.29 4.29 1sjnA1 GLU 132 HB2 0.03 0.01 0.06 -0.04 2.09 2.15 1sjnA1 GLU 132 HB3 0.05 0.02 -0.00 -0.04 1.99 2.01 1sjnA1 GLU 132 HG2 0.04 -0.01 0.15 -0.04 2.34 2.47 1sjnA1 GLU 132 HG3 0.02 -0.01 0.05 -0.04 2.34 2.37