============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. PHE 16 1.000 0.976 -10.278 39.233 -99.200 -91.000 HIS 21 0.900 10.785 -4.458 34.470 -99.200 -91.000 TYR 22 0.840 12.539 -1.687 41.744 -99.200 -91.000 TYR 26 0.840 15.596 9.896 35.572 -99.200 -91.000 TYR 31 0.840 12.445 18.021 47.159 -99.200 -91.000 TYR 33 0.840 12.157 15.183 41.504 -99.200 -91.000 HIS 35 0.900 10.020 6.772 36.353 -99.200 -91.000 TYR 50 0.840 -3.048 -1.315 49.885 -99.200 -91.000 PHE 51 1.000 -6.089 0.393 41.890 -99.200 -91.000 TRP 66 1.040 6.471 2.774 49.592 -99.200 -91.000 TRP6 66 1.020 8.716 2.042 49.651 -99.200 -91.000 TRP 77 1.040 14.051 6.171 47.132 -99.200 -91.000 TRP6 77 1.020 14.587 7.815 45.520 -99.200 -91.000 TYR 80 0.840 6.180 12.831 43.422 -99.200 -91.000 HIS 83 0.900 -6.040 17.779 43.428 -99.200 -91.000 HIS 88 0.900 -13.701 26.046 39.764 -99.200 -91.000 PHE 92 1.000 -2.664 31.611 33.142 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sceA1 VAL 6 HA -0.01 -0.06 0.22 -0.75 4.13 3.53 1sceA1 VAL 6 HB -0.01 -0.02 0.06 -0.04 2.12 2.11 1sceA1 VAL 6 HG13 -0.01 0.02 -0.07 -0.04 0.97 0.88 1sceA1 VAL 6 HG23 -0.00 -0.01 0.04 -0.04 0.95 0.93 1sceA1 PRO 7 HA -0.01 0.04 0.45 -0.51 4.44 4.41 1sceA1 PRO 7 HB2 -0.00 0.04 -0.17 -0.04 2.28 2.11 1sceA1 PRO 7 HB3 -0.01 -0.11 0.05 -0.04 2.02 1.91 1sceA1 PRO 7 HG2 -0.01 0.04 0.03 -0.04 2.03 2.05 1sceA1 PRO 7 HG3 -0.02 -0.02 0.03 -0.04 2.03 1.98 1sceA1 PRO 7 HD2 -0.01 0.11 0.17 -0.04 3.68 3.90 1sceA1 PRO 7 HD3 -0.01 0.09 0.14 -0.04 3.65 3.82 1sceA1 ARG 8 H -0.03 0.14 0.08 -0.55 8.46 8.11 1sceA1 ARG 8 HA -0.03 0.14 0.77 -0.75 4.34 4.46 1sceA1 LEU 9 H 0.01 0.20 -0.00 -0.55 8.37 8.04 1sceA1 LEU 9 HA 0.06 0.01 0.47 -0.75 4.35 4.14 1sceA1 LEU 9 HB2 0.02 -0.02 0.08 -0.04 1.64 1.68 1sceA1 LEU 9 HB3 0.02 0.12 -0.02 -0.04 1.64 1.72 1sceA1 LEU 9 HG 0.01 -0.00 -0.00 -0.04 1.64 1.60 1sceA1 LEU 9 HD13 0.00 0.02 -0.15 -0.04 0.93 0.76 1sceA1 LEU 9 HD23 0.00 0.00 0.00 -0.04 0.89 0.85 1sceA1 LEU 10 H 0.07 0.09 0.15 -0.55 8.37 8.13 1sceA1 LEU 10 HA 0.12 0.09 0.45 -0.75 4.35 4.25 1sceA1 LEU 10 HB2 0.05 0.02 0.15 -0.04 1.64 1.81 1sceA1 LEU 10 HB3 0.04 -0.01 -0.04 -0.04 1.64 1.59 1sceA1 LEU 10 HG 0.04 -0.08 0.02 -0.04 1.64 1.57 1sceA1 LEU 10 HD13 0.18 0.01 -0.01 -0.04 0.93 1.07 1sceA1 LEU 10 HD23 -0.03 0.02 -0.00 -0.04 0.89 0.83 1sceA1 THR 11 H 0.06 0.11 0.24 -0.55 8.28 8.14 1sceA1 THR 11 HA 0.03 0.24 0.77 -0.75 4.39 4.67 1sceA1 THR 11 HB 0.04 -0.13 0.18 -0.04 4.32 4.36 1sceA1 THR 11 HG23 0.02 -0.05 0.08 -0.04 1.22 1.24 1sceA1 ALA 12 H 0.02 0.24 0.17 -0.55 8.40 8.28 1sceA1 ALA 12 HA 0.02 0.11 0.37 -0.75 4.34 4.09 1sceA1 ALA 12 HB3 0.01 0.04 0.11 -0.04 1.41 1.52 1sceA1 SER 13 H 0.02 0.01 -0.34 -0.55 8.46 7.61 1sceA1 SER 13 HA 0.02 0.15 0.50 -0.75 4.49 4.40 1sceA1 SER 13 HB2 0.03 0.01 0.00 -0.04 3.95 3.95 1sceA1 SER 13 HB3 0.02 0.08 0.05 -0.04 3.93 4.04 1sceA1 GLU 14 H 0.04 0.06 -0.11 -0.55 8.60 8.03 1sceA1 GLU 14 HA 0.04 0.16 0.59 -0.75 4.29 4.33 1sceA1 GLU 14 HB2 0.05 -0.13 0.28 -0.04 2.09 2.25 1sceA1 GLU 14 HB3 0.05 0.13 0.10 -0.04 1.99 2.23 1sceA1 GLU 14 HG2 0.06 0.11 0.07 -0.04 2.34 2.54 1sceA1 GLU 14 HG3 0.05 -0.12 0.08 -0.04 2.34 2.32 1sceA1 ARG 15 H 0.03 0.58 0.05 -0.55 8.46 8.57 1sceA1 ARG 15 HA 0.02 0.12 0.34 -0.75 4.34 4.07 1sceA1 ARG 15 HB2 0.02 -0.03 0.03 -0.04 1.90 1.87 1sceA1 ARG 15 HB3 0.02 0.00 0.05 -0.04 1.80 1.83 1sceA1 ARG 15 HG2 0.02 -0.04 -0.04 -0.04 1.67 1.57 1sceA1 ARG 15 HG3 0.02 -0.01 -0.20 -0.04 1.67 1.44 1sceA1 ARG 15 HD2 0.02 -0.04 0.13 -0.04 3.22 3.29 1sceA1 ARG 15 HD3 0.01 0.10 0.08 -0.04 3.22 3.37 1sceA1 GLU 16 H 0.03 0.29 -0.42 -0.55 8.60 7.94 1sceA1 GLU 16 HA 0.02 0.03 0.48 -0.75 4.29 4.06 1sceA1 GLU 16 HB2 0.02 0.05 0.15 -0.04 2.09 2.27 1sceA1 GLU 16 HB3 0.02 0.09 0.10 -0.04 1.99 2.17 1sceA1 GLU 16 HG2 0.01 0.01 -0.07 -0.04 2.34 2.25 1sceA1 GLU 16 HG3 0.01 -0.03 0.09 -0.04 2.34 2.37 1sceA1 ARG 17 H 0.04 0.34 -0.30 -0.55 8.46 8.00 1sceA1 ARG 17 HA 0.05 0.00 0.42 -0.75 4.34 4.06 1sceA1 ARG 17 HB2 0.05 0.02 0.22 -0.04 1.90 2.15 1sceA1 ARG 17 HB3 0.07 0.20 0.17 -0.04 1.80 2.20 1sceA1 ARG 17 HG2 0.12 -0.02 0.06 -0.04 1.67 1.79 1sceA1 ARG 17 HG3 0.07 -0.07 0.09 -0.04 1.67 1.72 1sceA1 ARG 17 HD2 0.07 0.20 0.10 -0.04 3.22 3.55 1sceA1 ARG 17 HD3 0.07 -0.03 0.05 -0.04 3.22 3.27 1sceA1 LEU 18 H 0.07 0.27 -0.39 -0.55 8.37 7.77 1sceA1 LEU 18 HA 0.31 0.09 0.66 -0.75 4.35 4.65 1sceA1 LEU 18 HB2 0.06 0.13 0.09 -0.04 1.64 1.88 1sceA1 LEU 18 HB3 0.09 0.00 0.08 -0.04 1.64 1.77 1sceA1 LEU 18 HG 0.05 0.09 -0.07 -0.04 1.64 1.67 1sceA1 LEU 18 HD13 -0.03 -0.02 -0.03 -0.04 0.93 0.80 1sceA1 LEU 18 HD23 0.01 0.00 -0.18 -0.04 0.89 0.69 1sceA1 GLU 19 H 0.05 0.25 -0.19 -0.55 8.60 8.16 1sceA1 GLU 19 HA 0.03 -0.01 0.30 -0.75 4.29 3.86 1sceA1 GLU 19 HB2 -0.01 0.17 0.14 -0.04 2.09 2.35 1sceA1 GLU 19 HB3 -0.01 -0.09 0.02 -0.04 1.99 1.87 1sceA1 GLU 19 HG2 0.02 -0.05 0.07 -0.04 2.34 2.33 1sceA1 GLU 19 HG3 0.02 0.13 0.27 -0.04 2.34 2.72 1sceA1 PRO 20 HA -0.13 0.06 0.55 -0.51 4.44 4.42 1sceA1 PRO 20 HB2 -0.42 -0.02 0.03 -0.04 2.28 1.83 1sceA1 PRO 20 HB3 -0.19 -0.02 0.08 -0.04 2.02 1.86 1sceA1 PRO 20 HG2 -0.75 0.06 -0.07 -0.04 2.03 1.23 1sceA1 PRO 20 HG3 -0.25 0.02 0.00 -0.04 2.03 1.76 1sceA1 PRO 20 HD2 -0.02 0.14 -0.61 -0.04 3.68 3.16 1sceA1 PRO 20 HD3 -0.07 0.09 0.01 -0.04 3.65 3.64 1sceA1 PHE 21 H 0.03 0.68 -0.18 -0.55 8.34 8.32 1sceA1 PHE 21 HA -0.00 0.10 0.81 -0.75 4.62 4.77 1sceA1 PHE 21 HB2 -0.01 0.20 0.11 -0.04 3.15 3.41 1sceA1 PHE 21 HB3 -0.01 -0.09 0.10 -0.04 3.06 3.02 1sceA1 PHE 21 HD2 0.00 0.07 0.06 -0.04 7.28 7.37 1sceA1 PHE 21 HE2 0.01 0.03 -0.05 -0.04 7.38 7.32 1sceA1 PHE 21 HZ 0.01 0.02 -0.14 -0.04 7.32 7.17 1sceA1 ILE 22 H 0.07 0.34 -0.07 -0.55 8.25 8.04 1sceA1 ILE 22 HA 0.07 0.08 0.34 -0.75 4.18 3.92 1sceA1 ILE 22 HB 0.02 0.00 0.09 -0.04 1.89 1.97 1sceA1 ILE 22 HG12 0.05 0.16 0.11 -0.04 1.49 1.77 1sceA1 ILE 22 HG13 0.04 -0.06 0.05 -0.04 1.21 1.19 1sceA1 ILE 22 HG23 0.04 0.01 0.00 -0.04 0.93 0.94 1sceA1 ILE 22 HD13 0.07 -0.03 0.02 -0.04 0.88 0.90 1sceA1 ASP 23 H 0.01 0.13 -0.39 -0.55 8.40 7.60 1sceA1 ASP 23 HA -0.00 0.14 0.56 -0.75 4.63 4.57 1sceA1 ASP 23 HB2 -0.01 -0.02 0.12 -0.04 2.71 2.75 1sceA1 ASP 23 HB3 -0.01 -0.03 0.05 -0.04 2.70 2.68 1sceA1 GLN 24 H 0.03 0.56 -0.15 -0.55 8.47 8.37 1sceA1 GLN 24 HA -0.08 0.22 0.98 -0.75 4.36 4.72 1sceA1 GLN 24 HB2 0.11 -0.00 0.07 -0.04 2.15 2.28 1sceA1 GLN 24 HB3 0.12 -0.07 0.16 -0.04 2.02 2.19 1sceA1 GLN 24 HG2 0.07 -0.06 0.01 -0.04 2.40 2.38 1sceA1 GLN 24 HG3 0.03 -0.00 -0.21 -0.04 2.39 2.17 1sceA1 GLN 24 HE21 -0.08 0.61 0.26 -0.04 6.97 7.71 1sceA1 GLN 24 HE22 -0.02 -0.09 -0.00 -0.04 7.69 7.54 1sceA1 ILE 25 H -0.06 0.27 -0.15 -0.55 8.25 7.76 1sceA1 ILE 25 HA -0.10 0.07 0.65 -0.75 4.18 4.05 1sceA1 ILE 25 HB -0.10 0.10 0.12 -0.04 1.89 1.97 1sceA1 ILE 25 HG12 -0.05 -0.09 -0.01 -0.04 1.49 1.30 1sceA1 ILE 25 HG13 0.01 0.09 -0.05 -0.04 1.21 1.22 1sceA1 ILE 25 HG23 -0.41 -0.03 -0.23 -0.04 0.93 0.22 1sceA1 ILE 25 HD13 -0.00 0.03 -0.19 -0.04 0.88 0.68 1sceA1 HIS 26 H -0.07 0.61 0.35 -0.55 8.41 8.76 1sceA1 HIS 26 HA -0.18 0.19 0.95 -0.75 4.63 4.83 1sceA1 HIS 26 HB2 -0.11 -0.01 0.15 -0.04 3.26 3.25 1sceA1 HIS 26 HB3 -0.09 -0.02 0.05 -0.04 3.20 3.10 1sceA1 HIS 26 HD2 -0.01 -0.03 0.03 -0.04 6.97 6.91 1sceA1 HIS 26 HE1 -0.01 -0.06 0.03 -0.04 7.75 7.67 1sceA1 TYR 27 H 0.05 0.22 0.21 -0.55 8.29 8.22 1sceA1 TYR 27 HA -0.14 0.15 0.97 -0.75 4.56 4.78 1sceA1 TYR 27 HB2 -0.08 -0.04 0.09 -0.04 3.06 3.00 1sceA1 TYR 27 HB3 -0.15 0.07 0.04 -0.04 2.98 2.90 1sceA1 TYR 27 HD2 -0.14 -0.03 -0.01 -0.04 7.15 6.93 1sceA1 TYR 27 HE2 -0.10 -0.01 -0.05 -0.04 6.85 6.65 1sceA1 SER 28 H -0.21 0.37 0.29 -0.55 8.46 8.37 1sceA1 SER 28 HA -0.10 0.16 0.84 -0.75 4.49 4.64 1sceA1 SER 28 HB2 -0.23 0.01 0.19 -0.04 3.95 3.88 1sceA1 SER 28 HB3 -0.69 -0.04 0.07 -0.04 3.93 3.22 1sceA1 PRO 29 HA -0.16 0.07 0.51 -0.51 4.44 4.36 1sceA1 PRO 29 HB2 -0.74 0.01 -0.05 -0.04 2.28 1.46 1sceA1 PRO 29 HB3 -0.23 0.03 0.12 -0.04 2.02 1.90 1sceA1 PRO 29 HG2 -0.04 0.02 0.07 -0.04 2.03 2.04 1sceA1 PRO 29 HG3 -0.07 0.06 0.07 -0.04 2.03 2.05 1sceA1 PRO 29 HD2 -0.00 0.06 0.19 -0.04 3.68 3.89 1sceA1 PRO 29 HD3 -0.03 0.14 0.22 -0.04 3.65 3.94 1sceA1 ARG 30 H -0.16 0.11 0.17 -0.55 8.46 8.02 1sceA1 ARG 30 HA -0.01 0.25 0.88 -0.75 4.34 4.71 1sceA1 ARG 30 HB2 0.21 0.01 0.07 -0.04 1.90 2.14 1sceA1 ARG 30 HB3 0.04 -0.06 0.18 -0.04 1.80 1.93 1sceA1 ARG 30 HG2 0.11 -0.05 -0.27 -0.04 1.67 1.42 1sceA1 ARG 30 HG3 0.31 0.07 -0.07 -0.04 1.67 1.94 1sceA1 ARG 30 HD2 0.09 -0.01 -0.07 -0.04 3.22 3.19 1sceA1 ARG 30 HD3 0.29 -0.01 -0.04 -0.04 3.22 3.43 1sceA1 TYR 31 H 0.23 0.70 0.34 -0.55 8.29 9.01 1sceA1 TYR 31 HA 0.13 0.15 0.85 -0.75 4.56 4.93 1sceA1 TYR 31 HB2 0.24 -0.04 0.02 -0.04 3.06 3.23 1sceA1 TYR 31 HB3 0.15 0.01 0.07 -0.04 2.98 3.17 1sceA1 TYR 31 HD2 0.12 0.02 -0.06 -0.04 7.15 7.18 1sceA1 TYR 31 HE2 0.09 -0.02 -0.04 -0.04 6.85 6.84 1sceA1 ALA 32 H 0.27 0.23 0.23 -0.55 8.40 8.58 1sceA1 ALA 32 HA 0.27 0.24 1.00 -0.75 4.34 5.10 1sceA1 ALA 32 HB3 0.11 0.02 -0.01 -0.04 1.41 1.49 1sceA1 ASP 33 H 0.17 0.51 0.27 -0.55 8.40 8.81 1sceA1 ASP 33 HA 0.13 0.16 0.56 -0.75 4.63 4.72 1sceA1 ASP 33 HB2 0.14 -0.05 0.20 -0.04 2.71 2.96 1sceA1 ASP 33 HB3 0.25 0.10 -0.12 -0.04 2.70 2.89 1sceA1 ASP 34 H 0.10 0.14 0.14 -0.55 8.40 8.24 1sceA1 ASP 34 HA 0.05 0.08 0.35 -0.75 4.63 4.35 1sceA1 ASP 34 HB2 0.05 0.06 0.01 -0.04 2.71 2.79 1sceA1 ASP 34 HB3 0.05 0.03 0.14 -0.04 2.70 2.88 1sceA1 GLU 35 H 0.14 -0.02 -0.12 -0.55 8.60 8.06 1sceA1 GLU 35 HA -0.06 0.28 0.88 -0.75 4.29 4.64 1sceA1 GLU 35 HB2 -0.21 0.01 0.18 -0.04 2.09 2.04 1sceA1 GLU 35 HB3 -0.04 0.07 -0.05 -0.04 1.99 1.93 1sceA1 GLU 35 HG2 0.17 -0.12 -0.02 -0.04 2.34 2.33 1sceA1 GLU 35 HG3 0.18 0.03 -0.05 -0.04 2.34 2.46 1sceA1 TYR 36 H 0.11 0.11 -0.02 -0.55 8.29 7.93 1sceA1 TYR 36 HA -0.17 0.21 0.87 -0.75 4.56 4.72 1sceA1 TYR 36 HB2 -0.22 -0.12 -0.08 -0.04 3.06 2.59 1sceA1 TYR 36 HB3 -0.73 0.14 -0.06 -0.04 2.98 2.29 1sceA1 TYR 36 HD2 -0.11 -0.08 -0.11 -0.04 7.15 6.81 1sceA1 TYR 36 HE2 -0.05 -0.01 -0.02 -0.04 6.85 6.72 1sceA1 GLU 37 H -0.13 0.23 0.20 -0.55 8.60 8.35 1sceA1 GLU 37 HA 0.10 0.27 0.99 -0.75 4.29 4.89 1sceA1 GLU 37 HB2 -0.19 -0.04 0.10 -0.04 2.09 1.92 1sceA1 GLU 37 HB3 0.17 0.04 0.01 -0.04 1.99 2.17 1sceA1 GLU 37 HG2 0.04 0.05 -0.06 -0.04 2.34 2.33 1sceA1 GLU 37 HG3 -0.07 -0.06 -0.21 -0.04 2.34 1.96 1sceA1 TYR 38 H 0.42 0.87 0.35 -0.55 8.29 9.37 1sceA1 TYR 38 HA 0.41 0.17 0.91 -0.75 4.56 5.30 1sceA1 TYR 38 HB2 0.29 -0.04 -0.07 -0.04 3.06 3.20 1sceA1 TYR 38 HB3 0.26 0.01 -0.04 -0.04 2.98 3.17 1sceA1 TYR 38 HD2 0.20 0.03 -0.22 -0.04 7.15 7.11 1sceA1 TYR 38 HE2 -0.05 -0.03 -0.16 -0.04 6.85 6.56 1sceA1 ARG 39 H 0.23 0.30 0.18 -0.55 8.46 8.62 1sceA1 ARG 39 HA 0.08 0.11 0.50 -0.75 4.34 4.28 1sceA1 ARG 39 HB2 -0.33 0.21 0.09 -0.04 1.90 1.83 1sceA1 ARG 39 HB3 -0.44 -0.03 -0.34 -0.04 1.80 0.95 1sceA1 ARG 39 HG2 -2.03 -0.05 -0.14 -0.04 1.67 -0.59 1sceA1 ARG 39 HG3 -0.87 -0.06 -0.19 -0.04 1.67 0.50 1sceA1 ARG 39 HD2 -0.59 -0.05 -0.19 -0.04 3.22 2.34 1sceA1 ARG 39 HD3 -0.38 0.08 -0.33 -0.04 3.22 2.56 1sceA1 HIS 40 H -0.47 0.20 0.19 -0.55 8.41 7.79 1sceA1 HIS 40 HA -0.16 0.22 0.93 -0.75 4.63 4.87 1sceA1 HIS 40 HB2 -0.10 0.07 0.03 -0.04 3.26 3.23 1sceA1 HIS 40 HB3 -0.08 0.03 0.01 -0.04 3.20 3.12 1sceA1 HIS 40 HD2 -0.04 0.03 -0.18 -0.04 6.97 6.74 1sceA1 HIS 40 HE1 0.18 0.02 -0.03 -0.04 7.75 7.87 1sceA1 VAL 41 H -0.09 0.22 0.16 -0.55 8.24 7.98 1sceA1 VAL 41 HA -0.24 0.28 1.01 -0.75 4.13 4.42 1sceA1 VAL 41 HB -0.20 -0.05 0.08 -0.04 2.12 1.90 1sceA1 VAL 41 HG13 -0.35 0.03 -0.17 -0.04 0.97 0.44 1sceA1 VAL 41 HG23 -0.21 -0.01 -0.20 -0.04 0.95 0.49 1sceA1 MET 42 H -0.17 0.70 0.17 -0.55 8.47 8.62 1sceA1 MET 42 HA -0.05 0.11 1.01 -0.75 4.52 4.83 1sceA1 MET 42 HB2 -0.01 -0.03 0.15 -0.04 2.15 2.21 1sceA1 MET 42 HB3 -0.03 0.05 0.05 -0.04 2.03 2.07 1sceA1 MET 42 HG2 0.03 -0.00 -0.06 -0.04 2.63 2.55 1sceA1 MET 42 HG3 0.06 0.01 -0.26 -0.04 2.56 2.34 1sceA1 MET 42 HE3 0.02 0.01 -0.11 -0.04 2.10 1.98 1sceA1 LEU 43 H -0.07 0.13 0.08 -0.55 8.37 7.96 1sceA1 LEU 43 HA -0.08 0.15 0.59 -0.75 4.35 4.26 1sceA1 LEU 43 HB2 -0.08 -0.05 -0.02 -0.04 1.64 1.44 1sceA1 LEU 43 HB3 -0.10 0.08 0.04 -0.04 1.64 1.62 1sceA1 LEU 43 HG -0.10 -0.01 -0.05 -0.04 1.64 1.43 1sceA1 LEU 43 HD13 -0.11 -0.00 -0.04 -0.04 0.93 0.74 1sceA1 LEU 43 HD23 -0.10 0.01 -0.11 -0.04 0.89 0.65 1sceA1 PRO 44 HA 0.02 0.10 0.64 -0.51 4.44 4.69 1sceA1 PRO 44 HB2 0.04 -0.12 0.11 -0.04 2.28 2.27 1sceA1 PRO 44 HB3 0.12 0.04 0.10 -0.04 2.02 2.24 1sceA1 PRO 44 HG2 0.16 0.08 0.00 -0.04 2.03 2.24 1sceA1 PRO 44 HG3 0.09 0.28 -0.12 -0.04 2.03 2.25 1sceA1 PRO 44 HD2 -0.05 0.06 0.16 -0.04 3.68 3.81 1sceA1 PRO 44 HD3 -0.02 0.18 0.11 -0.04 3.65 3.89 1sceA1 LYS 45 H -0.01 0.21 0.15 -0.55 8.42 8.21 1sceA1 LYS 45 HA -0.04 0.09 0.32 -0.75 4.32 3.94 1sceA1 LYS 45 HB2 -0.00 -0.04 0.13 -0.04 1.87 1.92 1sceA1 LYS 45 HB3 -0.01 0.04 0.05 -0.04 1.79 1.82 1sceA1 LYS 45 HG2 -0.02 0.04 0.07 -0.04 1.46 1.51 1sceA1 LYS 45 HG3 -0.01 0.02 0.14 -0.04 1.46 1.56 1sceA1 LYS 45 HD2 -0.01 -0.01 0.05 -0.04 1.69 1.68 1sceA1 LYS 45 HD3 -0.01 0.01 0.03 -0.04 1.68 1.67 1sceA1 LYS 45 HE2 -0.01 -0.00 0.02 -0.04 2.99 2.95 1sceA1 LYS 45 HE3 -0.02 0.01 0.03 -0.04 2.99 2.97 1sceA1 ALA 46 H 0.01 0.09 -0.21 -0.55 8.40 7.73 1sceA1 ALA 46 HA -0.01 0.06 0.30 -0.75 4.34 3.94 1sceA1 ALA 46 HB3 0.17 0.02 0.03 -0.04 1.41 1.58 1sceA1 MET 47 H -0.34 0.42 -0.43 -0.55 8.47 7.58 1sceA1 MET 47 HA -1.30 0.07 0.44 -0.75 4.52 2.98 1sceA1 MET 47 HB2 -1.10 -0.06 0.11 -0.04 2.15 1.06 1sceA1 MET 47 HB3 -0.37 0.22 0.11 -0.04 2.03 1.95 1sceA1 MET 47 HG2 -0.29 -0.04 -0.20 -0.04 2.63 2.05 1sceA1 MET 47 HG3 -0.58 0.01 0.06 -0.04 2.56 2.01 1sceA1 MET 47 HE3 -0.01 0.04 0.02 -0.04 2.10 2.11 1sceA1 LEU 48 H -0.13 0.44 -0.14 -0.55 8.37 7.99 1sceA1 LEU 48 HA 0.04 0.00 0.33 -0.75 4.35 3.97 1sceA1 LEU 48 HB2 0.02 0.12 0.11 -0.04 1.64 1.85 1sceA1 LEU 48 HB3 0.22 0.00 0.03 -0.04 1.64 1.86 1sceA1 LEU 48 HG -0.02 -0.00 0.04 -0.04 1.64 1.61 1sceA1 LEU 48 HD13 0.06 -0.00 0.04 -0.04 0.93 0.98 1sceA1 LEU 48 HD23 0.10 -0.01 0.00 -0.04 0.89 0.95 1sceA1 LYS 49 H -0.05 0.27 -0.45 -0.55 8.42 7.63 1sceA1 LYS 49 HA -0.01 0.04 0.39 -0.75 4.32 3.99 1sceA1 LYS 49 HB2 0.01 0.16 0.06 -0.04 1.87 2.06 1sceA1 LYS 49 HB3 0.01 -0.05 0.07 -0.04 1.79 1.77 1sceA1 LYS 49 HG2 -0.02 -0.03 0.01 -0.04 1.46 1.38 1sceA1 LYS 49 HG3 -0.02 -0.04 -0.01 -0.04 1.46 1.35 1sceA1 LYS 49 HD2 0.00 -0.06 -0.00 -0.04 1.69 1.58 1sceA1 LYS 49 HD3 0.02 0.10 0.07 -0.04 1.68 1.83 1sceA1 LYS 49 HE2 0.02 -0.04 0.01 -0.04 2.99 2.94 1sceA1 LYS 49 HE3 0.01 0.01 0.01 -0.04 2.99 2.98 1sceA1 ALA 50 H -0.06 0.55 -0.28 -0.55 8.40 8.06 1sceA1 ALA 50 HA 0.05 0.07 0.65 -0.75 4.34 4.35 1sceA1 ALA 50 HB3 0.04 -0.00 0.02 -0.04 1.41 1.43 1sceA1 ILE 51 H 0.04 0.24 -0.15 -0.55 8.25 7.83 1sceA1 ILE 51 HA -0.01 0.05 0.48 -0.75 4.18 3.94 1sceA1 ILE 51 HB 0.15 0.08 0.06 -0.04 1.89 2.15 1sceA1 ILE 51 HG12 -0.13 -0.00 -0.05 -0.04 1.49 1.27 1sceA1 ILE 51 HG13 -0.08 0.14 -0.04 -0.04 1.21 1.18 1sceA1 ILE 51 HG23 -0.17 0.00 -0.09 -0.04 0.93 0.63 1sceA1 ILE 51 HD13 -0.16 -0.03 -0.08 -0.04 0.88 0.58 1sceA1 PRO 52 HA 0.14 0.04 0.44 -0.51 4.44 4.56 1sceA1 PRO 52 HB2 0.51 -0.04 0.01 -0.04 2.28 2.71 1sceA1 PRO 52 HB3 0.18 -0.03 0.07 -0.04 2.02 2.21 1sceA1 PRO 52 HG2 0.24 -0.01 0.07 -0.04 2.03 2.29 1sceA1 PRO 52 HG3 0.12 0.06 0.12 -0.04 2.03 2.29 1sceA1 PRO 52 HD2 -0.03 0.06 0.16 -0.04 3.68 3.83 1sceA1 PRO 52 HD3 0.01 0.25 0.25 -0.04 3.65 4.12 1sceA1 THR 53 H 0.12 0.13 0.16 -0.55 8.28 8.14 1sceA1 THR 53 HA 0.21 0.17 0.29 -0.75 4.39 4.30 1sceA1 THR 53 HB 0.06 0.02 -0.03 -0.04 4.32 4.33 1sceA1 THR 53 HG23 0.02 0.02 0.06 -0.04 1.22 1.28 1sceA1 ASP 54 H 0.08 0.06 -0.18 -0.55 8.40 7.81 1sceA1 ASP 54 HA 0.03 0.12 0.41 -0.75 4.63 4.44 1sceA1 ASP 54 HB2 -0.09 0.04 0.12 -0.04 2.71 2.74 1sceA1 ASP 54 HB3 -0.02 -0.03 0.08 -0.04 2.70 2.68 1sceA1 TYR 55 H 0.23 0.49 -0.62 -0.55 8.29 7.85 1sceA1 TYR 55 HA -0.02 0.10 0.71 -0.75 4.56 4.59 1sceA1 TYR 55 HB2 -0.01 0.33 0.01 -0.04 3.06 3.34 1sceA1 TYR 55 HB3 -0.16 -0.06 0.01 -0.04 2.98 2.72 1sceA1 TYR 55 HD2 -0.00 -0.02 -0.01 -0.04 7.15 7.08 1sceA1 TYR 55 HE2 0.01 -0.09 -0.04 -0.04 6.85 6.69 1sceA1 PHE 56 H 0.27 0.44 -0.14 -0.55 8.34 8.36 1sceA1 PHE 56 HA 0.06 0.11 0.75 -0.75 4.62 4.79 1sceA1 PHE 56 HB2 0.04 0.17 0.06 -0.04 3.15 3.37 1sceA1 PHE 56 HB3 0.02 -0.08 -0.12 -0.04 3.06 2.84 1sceA1 PHE 56 HD2 0.03 0.01 -0.35 -0.04 7.28 6.93 1sceA1 PHE 56 HE2 -0.01 0.14 -0.05 -0.04 7.38 7.42 1sceA1 PHE 56 HZ -0.03 -0.06 -0.01 -0.04 7.32 7.18 1sceA1 ASN 57 H 0.28 0.54 0.13 -0.55 8.53 8.93 1sceA1 ASN 57 HA 0.08 0.22 0.85 -0.75 4.76 5.16 1sceA1 ASN 57 HB2 0.05 0.07 -0.17 -0.04 2.88 2.79 1sceA1 ASN 57 HB3 0.09 -0.00 0.12 -0.04 2.79 2.96 1sceA1 ASN 57 HD21 0.02 0.01 -0.02 -0.04 7.03 7.01 1sceA1 ASN 57 HD22 0.03 0.06 -0.01 -0.04 7.74 7.77 1sceA1 PRO 58 HA 0.03 0.14 0.51 -0.51 4.44 4.62 1sceA1 PRO 58 HB2 0.02 0.04 0.03 -0.04 2.28 2.33 1sceA1 PRO 58 HB3 0.03 0.05 0.06 -0.04 2.02 2.12 1sceA1 PRO 58 HG2 0.03 0.01 -0.00 -0.04 2.03 2.03 1sceA1 PRO 58 HG3 0.03 0.07 0.03 -0.04 2.03 2.12 1sceA1 PRO 58 HD2 0.05 0.09 0.25 -0.04 3.68 4.03 1sceA1 PRO 58 HD3 0.06 0.28 0.03 -0.04 3.65 3.98 1sceA1 GLU 59 H 0.05 0.04 -0.31 -0.55 8.60 7.83 1sceA1 GLU 59 HA 0.03 0.15 0.54 -0.75 4.29 4.25 1sceA1 GLU 59 HB2 0.04 -0.01 0.05 -0.04 2.09 2.12 1sceA1 GLU 59 HB3 0.05 -0.03 -0.00 -0.04 1.99 1.97 1sceA1 GLU 59 HG2 0.08 0.04 -0.01 -0.04 2.34 2.40 1sceA1 GLU 59 HG3 0.06 0.01 0.06 -0.04 2.34 2.43 1sceA1 THR 60 H 0.06 -0.02 -0.20 -0.55 8.28 7.57 1sceA1 THR 60 HA 0.03 0.27 0.92 -0.75 4.39 4.86 1sceA1 THR 60 HB 0.03 0.03 0.04 -0.04 4.32 4.38 1sceA1 THR 60 HG23 0.05 0.01 -0.17 -0.04 1.22 1.07 1sceA1 GLY 61 H 0.09 0.56 0.31 -0.55 8.43 8.84 1sceA1 GLY 61 HA2 0.08 0.03 0.36 -0.51 4.01 3.96 1sceA1 GLY 61 HA3 0.04 0.15 0.72 -0.51 4.01 4.41 1sceA1 THR 62 H 0.11 -0.04 -0.03 -0.55 8.28 7.76 1sceA1 THR 62 HA 0.15 0.22 0.87 -0.75 4.39 4.89 1sceA1 THR 62 HB 0.02 0.05 -0.00 -0.04 4.32 4.34 1sceA1 THR 62 HG23 -0.03 -0.05 0.13 -0.04 1.22 1.23 1sceA1 LEU 63 H -0.13 0.08 0.13 -0.55 8.37 7.91 1sceA1 LEU 63 HA -0.35 0.18 0.64 -0.75 4.35 4.07 1sceA1 LEU 63 HB2 -0.14 -0.08 0.11 -0.04 1.64 1.49 1sceA1 LEU 63 HB3 -0.14 0.15 0.09 -0.04 1.64 1.69 1sceA1 LEU 63 HG -0.36 -0.09 0.06 -0.04 1.64 1.21 1sceA1 LEU 63 HD13 -0.18 -0.01 -0.00 -0.04 0.93 0.70 1sceA1 LEU 63 HD23 -0.79 0.01 -0.11 -0.04 0.89 -0.04 1sceA1 ARG 64 H -0.02 0.52 0.07 -0.55 8.46 8.48 1sceA1 ARG 64 HA 0.02 -0.04 0.37 -0.75 4.34 3.94 1sceA1 ARG 64 HB2 0.02 -0.08 0.03 -0.04 1.90 1.83 1sceA1 ARG 64 HB3 0.02 0.07 -0.15 -0.04 1.80 1.71 1sceA1 ARG 64 HG2 0.03 0.15 -0.13 -0.04 1.67 1.68 1sceA1 ARG 64 HG3 0.05 -0.02 -0.34 -0.04 1.67 1.32 1sceA1 ARG 64 HD2 -0.01 -0.05 -0.03 -0.04 3.22 3.08 1sceA1 ARG 64 HD3 -0.03 0.07 -0.00 -0.04 3.22 3.22 1sceA1 ILE 65 H 0.03 0.05 0.03 -0.55 8.25 7.81 1sceA1 ILE 65 HA 0.06 0.05 0.30 -0.75 4.18 3.83 1sceA1 ILE 65 HB 0.06 -0.03 0.04 -0.04 1.89 1.91 1sceA1 ILE 65 HG12 0.06 0.04 -0.28 -0.04 1.49 1.26 1sceA1 ILE 65 HG13 0.04 -0.05 -0.06 -0.04 1.21 1.10 1sceA1 ILE 65 HG23 0.12 -0.00 -0.19 -0.04 0.93 0.81 1sceA1 ILE 65 HD13 0.08 0.01 -0.03 -0.04 0.88 0.90 1sceA1 LEU 66 H 0.16 0.10 0.14 -0.55 8.37 8.22 1sceA1 LEU 66 HA 0.16 0.18 0.89 -0.75 4.35 4.83 1sceA1 LEU 66 HB2 0.42 -0.06 0.02 -0.04 1.64 1.99 1sceA1 LEU 66 HB3 0.28 -0.08 0.00 -0.04 1.64 1.80 1sceA1 LEU 66 HG 0.11 0.17 -0.05 -0.04 1.64 1.83 1sceA1 LEU 66 HD13 0.10 -0.01 -0.08 -0.04 0.93 0.90 1sceA1 LEU 66 HD23 0.27 0.03 -0.18 -0.04 0.89 0.97 1sceA1 GLN 67 H 0.11 0.13 0.14 -0.55 8.47 8.31 1sceA1 GLN 67 HA 0.11 0.19 0.61 -0.75 4.36 4.51 1sceA1 GLN 67 HB2 0.03 0.14 0.09 -0.04 2.15 2.37 1sceA1 GLN 67 HB3 -0.02 -0.17 0.04 -0.04 2.02 1.83 1sceA1 GLN 67 HG2 -0.03 -0.17 0.12 -0.04 2.40 2.28 1sceA1 GLN 67 HG3 0.03 0.11 0.07 -0.04 2.39 2.56 1sceA1 GLN 67 HE21 -0.02 0.09 0.05 -0.04 6.97 7.04 1sceA1 GLN 67 HE22 -0.05 -0.20 0.03 -0.04 7.69 7.42 1sceA1 GLU 68 H -0.06 0.22 0.16 -0.55 8.60 8.37 1sceA1 GLU 68 HA -1.67 0.11 0.30 -0.75 4.29 2.28 1sceA1 GLU 68 HB2 -0.07 0.09 0.17 -0.04 2.09 2.25 1sceA1 GLU 68 HB3 -0.23 -0.05 0.16 -0.04 1.99 1.83 1sceA1 GLU 68 HG2 -0.41 0.00 -0.10 -0.04 2.34 1.80 1sceA1 GLU 68 HG3 -1.25 0.01 0.02 -0.04 2.34 1.08 1sceA1 GLU 69 H -0.25 0.09 -0.14 -0.55 8.60 7.76 1sceA1 GLU 69 HA -0.26 0.10 0.29 -0.75 4.29 3.67 1sceA1 GLU 69 HB2 -0.12 0.00 0.09 -0.04 2.09 2.02 1sceA1 GLU 69 HB3 -0.09 -0.01 -0.02 -0.04 1.99 1.83 1sceA1 GLU 69 HG2 -0.06 0.01 -0.08 -0.04 2.34 2.17 1sceA1 GLU 69 HG3 -0.09 0.02 0.03 -0.04 2.34 2.27 1sceA1 GLU 70 H -0.15 0.11 -0.39 -0.55 8.60 7.62 1sceA1 GLU 70 HA 0.04 0.10 0.50 -0.75 4.29 4.17 1sceA1 GLU 70 HB2 0.10 0.05 0.17 -0.04 2.09 2.36 1sceA1 GLU 70 HB3 0.28 0.09 0.00 -0.04 1.99 2.32 1sceA1 GLU 70 HG2 0.13 0.15 -0.02 -0.04 2.34 2.56 1sceA1 GLU 70 HG3 0.03 -0.11 0.02 -0.04 2.34 2.23 1sceA1 TRP 71 H -0.18 0.50 -0.04 -0.55 7.97 7.70 1sceA1 TRP 71 HA -0.04 0.11 0.53 -0.75 4.62 4.46 1sceA1 TRP 71 HB2 -0.01 -0.01 0.03 -0.04 3.23 3.21 1sceA1 TRP 71 HB3 -0.00 -0.01 0.02 -0.04 3.23 3.20 1sceA1 TRP 71 HD1 0.05 0.01 -0.32 -0.04 7.22 6.91 1sceA1 TRP 71 HE1 0.09 -0.04 -0.15 -0.04 10.20 10.06 1sceA1 TRP 71 HE3 0.04 0.02 -0.44 -0.04 7.59 7.16 1sceA1 TRP 71 HZ2 0.16 0.07 -0.07 -0.04 7.44 7.55 1sceA1 TRP 71 HZ3 0.06 0.01 -0.20 -0.04 7.13 6.97 1sceA1 TRP 71 HH2 0.15 0.07 -0.11 -0.04 7.19 7.26 1sceA1 ARG 72 H -0.40 0.47 -0.28 -0.55 8.46 7.70 1sceA1 ARG 72 HA 0.15 0.26 0.54 -0.75 4.34 4.53 1sceA1 ARG 72 HB2 -0.28 0.02 0.09 -0.04 1.90 1.69 1sceA1 ARG 72 HB3 -0.09 -0.04 0.05 -0.04 1.80 1.67 1sceA1 ARG 72 HG2 -0.15 0.10 0.04 -0.04 1.67 1.62 1sceA1 ARG 72 HG3 -1.13 0.11 0.00 -0.04 1.67 0.61 1sceA1 ARG 72 HD2 -0.24 -0.07 -0.07 -0.04 3.22 2.80 1sceA1 ARG 72 HD3 -0.08 0.00 0.00 -0.04 3.22 3.11 1sceA1 GLY 73 H -0.05 0.25 -0.43 -0.55 8.43 7.65 1sceA1 GLY 73 HA2 -0.01 0.02 0.39 -0.51 4.01 3.90 1sceA1 GLY 73 HA3 -0.01 -0.01 0.36 -0.51 4.01 3.83 1sceA1 LEU 74 H 0.05 0.27 -0.69 -0.55 8.37 7.45 1sceA1 LEU 74 HA -0.03 0.15 0.78 -0.75 4.35 4.48 1sceA1 LEU 74 HB2 0.04 0.09 0.07 -0.04 1.64 1.80 1sceA1 LEU 74 HB3 -0.05 -0.04 0.06 -0.04 1.64 1.58 1sceA1 LEU 74 HG -0.14 0.15 -0.05 -0.04 1.64 1.56 1sceA1 LEU 74 HD13 -0.13 -0.02 -0.03 -0.04 0.93 0.70 1sceA1 LEU 74 HD23 -0.32 0.00 -0.05 -0.04 0.89 0.47 1sceA1 GLY 75 H 0.08 0.30 -0.18 -0.55 8.43 8.08 1sceA1 GLY 75 HA2 0.07 0.01 0.22 -0.51 4.01 3.81 1sceA1 GLY 75 HA3 0.06 0.16 0.83 -0.51 4.01 4.56 1sceA1 ILE 76 H 0.18 0.20 0.06 -0.55 8.25 8.15 1sceA1 ILE 76 HA 0.21 0.13 0.62 -0.75 4.18 4.39 1sceA1 ILE 76 HB 0.45 0.07 -0.01 -0.04 1.89 2.36 1sceA1 ILE 76 HG12 -0.00 0.03 -0.14 -0.04 1.49 1.33 1sceA1 ILE 76 HG13 0.08 -0.02 -0.18 -0.04 1.21 1.05 1sceA1 ILE 76 HG23 0.04 -0.02 -0.26 -0.04 0.93 0.65 1sceA1 ILE 76 HD13 0.00 -0.02 -0.05 -0.04 0.88 0.77 1sceA1 THR 77 H 0.31 0.25 0.13 -0.55 8.28 8.42 1sceA1 THR 77 HA 0.22 0.17 0.99 -0.75 4.39 5.02 1sceA1 THR 77 HB 0.08 0.04 -0.09 -0.04 4.32 4.31 1sceA1 THR 77 HG23 -0.03 0.01 0.04 -0.04 1.22 1.20 1sceA1 GLN 78 H 0.24 0.31 0.14 -0.55 8.47 8.62 1sceA1 GLN 78 HA -0.04 0.12 0.56 -0.75 4.36 4.26 1sceA1 GLN 78 HB2 0.24 0.01 -0.15 -0.04 2.15 2.21 1sceA1 GLN 78 HB3 0.19 -0.09 0.04 -0.04 2.02 2.12 1sceA1 GLN 78 HG2 -0.28 0.04 -0.02 -0.04 2.40 2.10 1sceA1 GLN 78 HG3 -0.09 0.02 -0.59 -0.04 2.39 1.69 1sceA1 GLN 78 HE21 -0.93 -0.03 -0.19 -0.04 6.97 5.78 1sceA1 GLN 78 HE22 -0.93 0.00 -0.26 -0.04 7.69 6.46 1sceA1 SER 79 H 0.33 0.09 0.08 -0.55 8.46 8.42 1sceA1 SER 79 HA 0.13 0.06 0.38 -0.75 4.49 4.31 1sceA1 SER 79 HB2 0.19 -0.01 0.11 -0.04 3.95 4.20 1sceA1 SER 79 HB3 0.30 0.02 0.02 -0.04 3.93 4.22 1sceA1 LEU 80 H 0.06 0.08 0.17 -0.55 8.37 8.14 1sceA1 LEU 80 HA 0.14 0.12 0.64 -0.75 4.35 4.50 1sceA1 LEU 80 HB2 0.01 -0.02 0.15 -0.04 1.64 1.74 1sceA1 LEU 80 HB3 0.02 0.02 0.07 -0.04 1.64 1.70 1sceA1 LEU 80 HG 0.01 0.01 0.04 -0.04 1.64 1.66 1sceA1 LEU 80 HD13 0.04 0.02 0.02 -0.04 0.93 0.96 1sceA1 LEU 80 HD23 0.03 -0.00 0.03 -0.04 0.89 0.91 1sceA1 GLY 81 H 0.10 0.14 0.10 -0.55 8.43 8.23 1sceA1 GLY 81 HA2 -0.05 -0.01 0.30 -0.51 4.01 3.75 1sceA1 GLY 81 HA3 -0.22 0.22 0.77 -0.51 4.01 4.27 1sceA1 TRP 82 H 0.24 0.16 -0.22 -0.55 7.97 7.59 1sceA1 TRP 82 HA 0.08 0.11 0.45 -0.75 4.62 4.50 1sceA1 TRP 82 HB2 0.05 -0.01 -0.07 -0.04 3.23 3.17 1sceA1 TRP 82 HB3 -0.03 0.03 -0.08 -0.04 3.23 3.11 1sceA1 TRP 82 HD1 0.07 0.15 -0.17 -0.04 7.22 7.23 1sceA1 TRP 82 HE1 -0.01 -0.10 -0.05 -0.04 10.20 10.00 1sceA1 TRP 82 HE3 0.04 0.02 -0.04 -0.04 7.59 7.58 1sceA1 TRP 82 HZ2 -0.02 -0.01 -0.08 -0.04 7.44 7.29 1sceA1 TRP 82 HZ3 0.04 0.07 -0.48 -0.04 7.13 6.71 1sceA1 TRP 82 HH2 0.01 0.00 -0.19 -0.04 7.19 6.98 1sceA1 GLU 83 H 0.38 0.25 0.14 -0.55 8.60 8.83 1sceA1 GLU 83 HA 0.34 0.07 0.77 -0.75 4.29 4.72 1sceA1 GLU 83 HB2 0.20 0.05 0.06 -0.04 2.09 2.36 1sceA1 GLU 83 HB3 0.20 0.05 -0.09 -0.04 1.99 2.11 1sceA1 GLU 83 HG2 0.20 -0.05 0.13 -0.04 2.34 2.58 1sceA1 GLU 83 HG3 0.17 0.01 -0.01 -0.04 2.34 2.47 1sceA1 MET 84 H 0.25 0.14 0.11 -0.55 8.47 8.43 1sceA1 MET 84 HA 0.08 0.08 0.66 -0.75 4.52 4.59 1sceA1 MET 84 HB2 -0.10 -0.01 0.10 -0.04 2.15 2.09 1sceA1 MET 84 HB3 0.15 0.04 0.17 -0.04 2.03 2.35 1sceA1 MET 84 HG2 0.00 0.07 -0.14 -0.04 2.63 2.53 1sceA1 MET 84 HG3 -0.11 0.02 0.11 -0.04 2.56 2.53 1sceA1 MET 84 HE3 -0.07 0.02 -0.05 -0.04 2.10 1.96 1sceA1 TYR 85 H -0.09 0.20 0.24 -0.55 8.29 8.09 1sceA1 TYR 85 HA 0.05 0.16 0.73 -0.75 4.56 4.74 1sceA1 TYR 85 HB2 0.04 -0.04 0.17 -0.04 3.06 3.18 1sceA1 TYR 85 HB3 0.06 0.07 -0.10 -0.04 2.98 2.98 1sceA1 TYR 85 HD2 0.06 0.12 -0.04 -0.04 7.15 7.25 1sceA1 TYR 85 HE2 0.11 -0.01 -0.03 -0.04 6.85 6.88 1sceA1 GLU 86 H 0.21 0.22 0.17 -0.55 8.60 8.65 1sceA1 GLU 86 HA -0.07 0.20 0.81 -0.75 4.29 4.47 1sceA1 GLU 86 HB2 0.06 -0.04 -0.07 -0.04 2.09 1.99 1sceA1 GLU 86 HB3 0.04 0.05 -0.09 -0.04 1.99 1.95 1sceA1 GLU 86 HG2 -0.02 0.11 -0.05 -0.04 2.34 2.34 1sceA1 GLU 86 HG3 0.02 -0.07 -0.35 -0.04 2.34 1.89 1sceA1 VAL 87 H 0.01 0.22 0.11 -0.55 8.24 8.04 1sceA1 VAL 87 HA 0.09 0.14 0.82 -0.75 4.13 4.43 1sceA1 VAL 87 HB 0.00 0.00 0.13 -0.04 2.12 2.21 1sceA1 VAL 87 HG13 0.00 0.00 -0.14 -0.04 0.97 0.79 1sceA1 VAL 87 HG23 0.02 0.00 -0.11 -0.04 0.95 0.82 1sceA1 HIS 88 H 0.13 0.20 0.07 -0.55 8.41 8.25 1sceA1 HIS 88 HA 0.01 0.18 1.04 -0.75 4.63 5.10 1sceA1 HIS 88 HB2 0.02 -0.03 -0.06 -0.04 3.26 3.15 1sceA1 HIS 88 HB3 0.01 -0.02 0.10 -0.04 3.20 3.25 1sceA1 HIS 88 HD2 0.01 -0.02 0.00 -0.04 6.97 6.91 1sceA1 HIS 88 HE1 0.00 -0.06 -0.07 -0.04 7.75 7.58 1sceA1 VAL 89 H -0.05 0.17 0.07 -0.55 8.24 7.88 1sceA1 VAL 89 HA -0.14 0.09 0.48 -0.75 4.13 3.80 1sceA1 VAL 89 HB -0.07 -0.02 0.13 -0.04 2.12 2.12 1sceA1 VAL 89 HG13 -0.08 0.07 -0.05 -0.04 0.97 0.86 1sceA1 VAL 89 HG23 -0.04 -0.01 -0.02 -0.04 0.95 0.84 1sceA1 PRO 90 HA -0.27 0.03 0.52 -0.51 4.44 4.22 1sceA1 PRO 90 HB2 -0.16 0.11 0.09 -0.04 2.28 2.29 1sceA1 PRO 90 HB3 -0.15 -0.02 0.09 -0.04 2.02 1.90 1sceA1 PRO 90 HG2 -0.12 0.08 0.03 -0.04 2.03 1.97 1sceA1 PRO 90 HG3 -0.12 -0.02 0.03 -0.04 2.03 1.88 1sceA1 PRO 90 HD2 -0.13 0.02 0.24 -0.04 3.68 3.77 1sceA1 PRO 90 HD3 -0.15 0.20 0.21 -0.04 3.65 3.87 1sceA1 GLU 91 H -0.15 0.03 0.16 -0.55 8.60 8.10 1sceA1 GLU 91 HA -0.04 0.17 0.55 -0.75 4.29 4.22 1sceA1 GLU 91 HB2 -0.21 -0.06 0.09 -0.04 2.09 1.87 1sceA1 GLU 91 HB3 0.09 -0.01 0.09 -0.04 1.99 2.11 1sceA1 GLU 91 HG2 0.10 -0.01 0.04 -0.04 2.34 2.44 1sceA1 GLU 91 HG3 0.05 0.06 0.06 -0.04 2.34 2.46 1sceA1 PRO 92 HA -0.03 0.13 0.31 -0.51 4.44 4.34 1sceA1 PRO 92 HB2 0.05 0.00 -0.02 -0.04 2.28 2.27 1sceA1 PRO 92 HB3 0.01 0.03 0.10 -0.04 2.02 2.12 1sceA1 PRO 92 HG2 0.02 0.03 0.08 -0.04 2.03 2.13 1sceA1 PRO 92 HG3 0.00 0.08 0.10 -0.04 2.03 2.17 1sceA1 PRO 92 HD2 0.08 0.06 0.17 -0.04 3.68 3.95 1sceA1 PRO 92 HD3 0.01 0.16 0.26 -0.04 3.65 4.04 1sceA1 HIS 93 H 0.04 0.02 -0.45 -0.55 8.41 7.48 1sceA1 HIS 93 HA -0.00 0.22 0.81 -0.75 4.63 4.90 1sceA1 HIS 93 HB2 0.01 0.01 0.13 -0.04 3.26 3.37 1sceA1 HIS 93 HB3 0.00 -0.03 0.01 -0.04 3.20 3.14 1sceA1 HIS 93 HD2 0.01 -0.00 -0.06 -0.04 6.97 6.87 1sceA1 HIS 93 HE1 0.01 -0.00 -0.02 -0.04 7.75 7.69 1sceA1 ILE 94 H -0.21 0.57 -0.23 -0.55 8.25 7.83 1sceA1 ILE 94 HA -0.10 0.14 0.93 -0.75 4.18 4.39 1sceA1 ILE 94 HB -0.20 0.02 0.11 -0.04 1.89 1.77 1sceA1 ILE 94 HG12 -0.26 0.07 -0.11 -0.04 1.49 1.15 1sceA1 ILE 94 HG13 -0.90 -0.14 -0.26 -0.04 1.21 -0.13 1sceA1 ILE 94 HG23 -0.08 -0.00 -0.10 -0.04 0.93 0.71 1sceA1 ILE 94 HD13 -0.17 -0.03 0.01 -0.04 0.88 0.64 1sceA1 LEU 95 H -0.02 0.19 0.13 -0.55 8.37 8.13 1sceA1 LEU 95 HA -0.15 0.17 0.83 -0.75 4.35 4.45 1sceA1 LEU 95 HB2 0.02 -0.03 0.00 -0.04 1.64 1.59 1sceA1 LEU 95 HB3 -0.25 0.02 0.00 -0.04 1.64 1.37 1sceA1 LEU 95 HG 0.03 0.01 -0.11 -0.04 1.64 1.53 1sceA1 LEU 95 HD13 0.07 -0.01 -0.04 -0.04 0.93 0.91 1sceA1 LEU 95 HD23 -0.04 0.02 -0.34 -0.04 0.89 0.49 1sceA1 LEU 96 H -0.27 0.19 0.13 -0.55 8.37 7.88 1sceA1 LEU 96 HA -0.07 0.14 0.84 -0.75 4.35 4.50 1sceA1 LEU 96 HB2 -0.14 -0.01 0.05 -0.04 1.64 1.50 1sceA1 LEU 96 HB3 -0.07 0.03 -0.00 -0.04 1.64 1.56 1sceA1 LEU 96 HG -0.12 0.00 -0.11 -0.04 1.64 1.38 1sceA1 LEU 96 HD13 -0.08 0.01 -0.01 -0.04 0.93 0.81 1sceA1 LEU 96 HD23 -0.05 0.02 -0.13 -0.04 0.89 0.68 1sceA1 PHE 97 H 0.10 0.21 0.21 -0.55 8.34 8.31 1sceA1 PHE 97 HA -0.01 0.20 0.91 -0.75 4.62 4.96 1sceA1 PHE 97 HB2 -0.01 -0.01 0.01 -0.04 3.15 3.10 1sceA1 PHE 97 HB3 -0.01 0.01 0.01 -0.04 3.06 3.03 1sceA1 PHE 97 HD2 -0.01 0.02 -0.06 -0.04 7.28 7.19 1sceA1 PHE 97 HE2 -0.01 0.00 -0.08 -0.04 7.38 7.26 1sceA1 PHE 97 HZ -0.01 -0.00 -0.07 -0.04 7.32 7.20 1sceA1 LYS 98 H 0.16 0.33 0.21 -0.55 8.42 8.56 1sceA1 LYS 98 HA 0.07 0.11 0.54 -0.75 4.32 4.29 1sceA1 LYS 98 HB2 0.03 -0.02 0.07 -0.04 1.87 1.90 1sceA1 LYS 98 HB3 0.03 0.10 -0.19 -0.04 1.79 1.68 1sceA1 LYS 98 HG2 0.02 -0.01 -0.08 -0.04 1.46 1.35 1sceA1 LYS 98 HG3 0.03 -0.02 -0.29 -0.04 1.46 1.13 1sceA1 LYS 98 HD2 0.01 -0.01 -0.11 -0.04 1.69 1.54 1sceA1 LYS 98 HD3 -0.00 0.03 -0.10 -0.04 1.68 1.57 1sceA1 LYS 98 HE2 -0.01 0.01 -0.06 -0.04 2.99 2.88 1sceA1 LYS 98 HE3 -0.01 0.02 -0.07 -0.04 2.99 2.89 1sceA1 ARG 99 H 0.03 0.29 0.12 -0.55 8.46 8.35 1sceA1 ARG 99 HA 0.03 0.13 0.61 -0.75 4.34 4.35 1sceA1 ARG 99 HB2 0.01 0.06 0.04 -0.04 1.90 1.97 1sceA1 ARG 99 HB3 0.02 0.07 -0.11 -0.04 1.80 1.74 1sceA1 ARG 99 HG2 0.02 0.00 -0.08 -0.04 1.67 1.56 1sceA1 ARG 99 HG3 0.02 -0.06 -0.11 -0.04 1.67 1.47 1sceA1 ARG 99 HD2 0.00 -0.04 -0.04 -0.04 3.22 3.10 1sceA1 ARG 99 HD3 0.01 0.07 -0.10 -0.04 3.22 3.16 1sceA1 GLU 100 H 0.01 0.16 0.06 -0.55 8.60 8.29 1sceA1 GLU 100 HA 0.01 0.01 0.43 -0.75 4.29 3.99 1sceA1 LYS 101 H 0.01 0.08 0.23 -0.55 8.42 8.19 1sceA1 LYS 101 HA 0.01 -0.01 0.36 -0.75 4.32 3.93 1sceA1 LYS 101 HB2 0.01 0.01 0.19 -0.04 1.87 2.04 1sceA1 LYS 101 HB3 0.01 -0.01 0.17 -0.04 1.79 1.92 1sceA1 LYS 101 HG2 0.01 0.00 0.03 -0.04 1.46 1.46 1sceA1 LYS 101 HG3 0.01 0.00 -0.11 -0.04 1.46 1.31 1sceA1 LYS 101 HD2 0.01 -0.04 0.00 -0.04 1.69 1.62 1sceA1 LYS 101 HD3 0.01 0.01 0.04 -0.04 1.68 1.70 1sceA1 LYS 101 HE2 0.01 0.01 -0.02 -0.04 2.99 2.95 1sceA1 LYS 101 HE3 0.01 -0.02 -0.08 -0.04 2.99 2.86 1sceA1 ASP 102 H 0.01 0.08 0.05 -0.55 8.40 7.99 1sceA1 ASP 102 HA 0.00 0.20 0.68 -0.75 4.63 4.77