============================================================================= 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 30.304 9.779 33.830 -99.200 -91.000 HIS 21 0.900 19.018 2.346 32.677 -99.200 -91.000 TYR 22 0.840 19.745 1.291 40.553 -99.200 -91.000 TYR 26 0.840 18.160 -13.547 39.038 -99.200 -91.000 TYR 31 0.840 22.424 -16.934 49.205 -99.200 -91.000 TYR 33 0.840 21.057 -15.076 42.978 -99.200 -91.000 HIS 35 0.900 21.294 -7.399 35.512 -99.200 -91.000 TYR 50 0.840 36.248 2.376 44.587 -99.200 -91.000 PHE 51 1.000 38.381 0.063 37.176 -99.200 -91.000 TRP 66 1.040 27.616 -1.709 47.128 -99.200 -91.000 TRP6 66 1.020 25.413 -1.036 47.689 -99.200 -91.000 TRP 77 1.040 19.683 -5.443 46.850 -99.200 -91.000 TRP6 77 1.020 19.024 -7.443 45.767 -99.200 -91.000 TYR 80 0.840 26.801 -12.735 42.556 -99.200 -91.000 HIS 83 0.900 38.845 -16.099 40.131 -99.200 -91.000 HIS 88 0.900 45.917 -25.540 39.426 -99.200 -91.000 PHE 92 1.000 37.833 -31.842 29.839 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sceB1 VAL 6 HA -0.01 -0.05 0.22 -0.75 4.13 3.53 1sceB1 VAL 6 HB 0.00 -0.03 0.06 -0.04 2.12 2.11 1sceB1 VAL 6 HG13 0.00 0.02 -0.07 -0.04 0.97 0.88 1sceB1 VAL 6 HG23 0.00 -0.01 0.04 -0.04 0.95 0.93 1sceB1 PRO 7 HA -0.02 0.10 0.59 -0.51 4.44 4.61 1sceB1 PRO 7 HB2 -0.03 0.02 -0.16 -0.04 2.28 2.07 1sceB1 PRO 7 HB3 -0.05 -0.08 0.05 -0.04 2.02 1.90 1sceB1 PRO 7 HG2 -0.02 0.03 0.01 -0.04 2.03 2.01 1sceB1 PRO 7 HG3 -0.04 -0.03 0.03 -0.04 2.03 1.94 1sceB1 PRO 7 HD2 -0.01 0.10 0.18 -0.04 3.68 3.91 1sceB1 PRO 7 HD3 -0.02 0.11 0.13 -0.04 3.65 3.83 1sceB1 ARG 8 H 0.02 0.16 0.07 -0.55 8.46 8.15 1sceB1 ARG 8 HA 0.05 0.14 0.80 -0.75 4.34 4.57 1sceB1 ARG 8 HB2 0.06 0.05 0.04 -0.04 1.90 2.01 1sceB1 ARG 8 HB3 0.16 -0.01 0.16 -0.04 1.80 2.07 1sceB1 ARG 8 HG2 0.06 0.03 -0.00 -0.04 1.67 1.72 1sceB1 ARG 8 HG3 0.07 -0.02 -0.00 -0.04 1.67 1.68 1sceB1 ARG 8 HD2 0.16 -0.04 -0.07 -0.04 3.22 3.23 1sceB1 ARG 8 HD3 0.21 -0.03 -0.19 -0.04 3.22 3.18 1sceB1 LEU 9 H 0.03 0.20 -0.01 -0.55 8.37 8.05 1sceB1 LEU 9 HA 0.06 0.01 0.40 -0.75 4.35 4.07 1sceB1 LEU 9 HB2 0.02 -0.02 0.09 -0.04 1.64 1.68 1sceB1 LEU 9 HB3 0.01 0.14 -0.02 -0.04 1.64 1.73 1sceB1 LEU 9 HG -0.00 0.01 0.02 -0.04 1.64 1.62 1sceB1 LEU 9 HD13 -0.00 0.01 -0.13 -0.04 0.93 0.77 1sceB1 LEU 9 HD23 -0.00 -0.00 0.01 -0.04 0.89 0.85 1sceB1 LEU 10 H 0.04 0.09 0.16 -0.55 8.37 8.12 1sceB1 LEU 10 HA -0.05 0.10 0.56 -0.75 4.35 4.21 1sceB1 LEU 10 HB2 0.00 0.00 0.15 -0.04 1.64 1.76 1sceB1 LEU 10 HB3 -0.02 0.03 -0.02 -0.04 1.64 1.59 1sceB1 LEU 10 HG -0.11 -0.12 0.05 -0.04 1.64 1.41 1sceB1 LEU 10 HD13 -0.39 0.02 -0.01 -0.04 0.93 0.51 1sceB1 LEU 10 HD23 -0.05 0.01 -0.16 -0.04 0.89 0.65 1sceB1 THR 11 H -0.03 0.09 0.17 -0.55 8.28 7.96 1sceB1 THR 11 HA -0.00 0.27 0.80 -0.75 4.39 4.70 1sceB1 THR 11 HB -0.01 0.13 0.07 -0.04 4.32 4.48 1sceB1 THR 11 HG23 -0.01 -0.04 -0.06 -0.04 1.22 1.07 1sceB1 ALA 12 H -0.00 0.20 0.16 -0.55 8.40 8.22 1sceB1 ALA 12 HA -0.00 0.14 0.38 -0.75 4.34 4.10 1sceB1 ALA 12 HB3 -0.00 0.02 0.13 -0.04 1.41 1.52 1sceB1 SER 13 H -0.00 0.10 -0.04 -0.55 8.46 7.97 1sceB1 SER 13 HA -0.00 0.10 0.38 -0.75 4.49 4.22 1sceB1 SER 13 HB2 -0.00 0.09 -0.02 -0.04 3.95 3.98 1sceB1 SER 13 HB3 -0.00 0.04 0.09 -0.04 3.93 4.02 1sceB1 GLU 14 H -0.01 0.01 -0.52 -0.55 8.60 7.53 1sceB1 GLU 14 HA -0.01 0.15 0.52 -0.75 4.29 4.20 1sceB1 GLU 14 HB2 -0.03 -0.12 0.22 -0.04 2.09 2.11 1sceB1 GLU 14 HB3 -0.06 0.11 0.05 -0.04 1.99 2.05 1sceB1 GLU 14 HG2 -0.03 0.12 0.05 -0.04 2.34 2.44 1sceB1 GLU 14 HG3 -0.02 -0.09 0.01 -0.04 2.34 2.20 1sceB1 ARG 15 H -0.01 0.58 0.01 -0.55 8.46 8.49 1sceB1 ARG 15 HA 0.02 0.12 0.36 -0.75 4.34 4.08 1sceB1 ARG 15 HB2 0.00 0.03 0.13 -0.04 1.90 2.03 1sceB1 ARG 15 HB3 0.01 0.02 0.06 -0.04 1.80 1.85 1sceB1 ARG 15 HG2 0.01 0.09 0.01 -0.04 1.67 1.74 1sceB1 ARG 15 HG3 -0.01 0.03 -0.06 -0.04 1.67 1.59 1sceB1 ARG 15 HD2 0.00 0.01 -0.29 -0.04 3.22 2.89 1sceB1 ARG 15 HD3 0.00 -0.04 -0.08 -0.04 3.22 3.07 1sceB1 GLU 16 H 0.00 0.47 -0.15 -0.55 8.60 8.37 1sceB1 GLU 16 HA -0.00 0.02 0.41 -0.75 4.29 3.96 1sceB1 GLU 16 HB2 -0.00 0.00 0.09 -0.04 2.09 2.14 1sceB1 GLU 16 HB3 -0.00 0.09 0.08 -0.04 1.99 2.12 1sceB1 GLU 16 HG2 -0.02 0.02 -0.06 -0.04 2.34 2.25 1sceB1 GLU 16 HG3 -0.01 -0.03 0.04 -0.04 2.34 2.30 1sceB1 ARG 17 H 0.01 0.31 -0.37 -0.55 8.46 7.87 1sceB1 ARG 17 HA 0.01 -0.00 0.43 -0.75 4.34 4.02 1sceB1 ARG 17 HB2 0.03 -0.04 0.16 -0.04 1.90 2.01 1sceB1 ARG 17 HB3 0.04 0.20 0.17 -0.04 1.80 2.17 1sceB1 ARG 17 HG2 0.06 0.01 0.06 -0.04 1.67 1.76 1sceB1 ARG 17 HG3 0.14 0.02 -0.04 -0.04 1.67 1.75 1sceB1 ARG 17 HD2 0.04 -0.01 0.13 -0.04 3.22 3.34 1sceB1 ARG 17 HD3 0.04 -0.05 0.05 -0.04 3.22 3.22 1sceB1 LEU 18 H 0.05 0.26 -0.46 -0.55 8.37 7.67 1sceB1 LEU 18 HA 0.35 0.08 0.66 -0.75 4.35 4.69 1sceB1 LEU 18 HB2 0.07 0.13 0.12 -0.04 1.64 1.93 1sceB1 LEU 18 HB3 0.15 -0.02 0.02 -0.04 1.64 1.75 1sceB1 LEU 18 HG 0.05 0.21 -0.02 -0.04 1.64 1.83 1sceB1 LEU 18 HD13 0.03 0.00 -0.06 -0.04 0.93 0.87 1sceB1 LEU 18 HD23 0.10 -0.01 -0.17 -0.04 0.89 0.77 1sceB1 GLU 19 H 0.01 0.35 -0.06 -0.55 8.60 8.34 1sceB1 GLU 19 HA 0.01 -0.03 0.36 -0.75 4.29 3.87 1sceB1 GLU 19 HB2 -0.05 0.22 0.18 -0.04 2.09 2.40 1sceB1 GLU 19 HB3 -0.04 -0.09 0.01 -0.04 1.99 1.83 1sceB1 GLU 19 HG2 -0.00 0.11 0.17 -0.04 2.34 2.57 1sceB1 GLU 19 HG3 -0.01 -0.09 0.06 -0.04 2.34 2.26 1sceB1 PRO 20 HA -0.16 0.01 0.40 -0.51 4.44 4.18 1sceB1 PRO 20 HB2 -0.52 -0.00 -0.01 -0.04 2.28 1.71 1sceB1 PRO 20 HB3 -0.25 -0.03 0.09 -0.04 2.02 1.80 1sceB1 PRO 20 HG2 -1.18 0.10 -0.10 -0.04 2.03 0.81 1sceB1 PRO 20 HG3 -0.40 0.01 -0.01 -0.04 2.03 1.59 1sceB1 PRO 20 HD2 -0.18 0.16 -0.47 -0.04 3.68 3.14 1sceB1 PRO 20 HD3 -0.16 0.06 0.06 -0.04 3.65 3.57 1sceB1 PHE 21 H -0.17 0.67 -0.34 -0.55 8.34 7.95 1sceB1 PHE 21 HA 0.01 0.11 0.84 -0.75 4.62 4.84 1sceB1 PHE 21 HB2 0.02 0.16 0.05 -0.04 3.15 3.33 1sceB1 PHE 21 HB3 0.02 -0.11 0.07 -0.04 3.06 3.00 1sceB1 PHE 21 HD2 0.01 0.04 0.02 -0.04 7.28 7.32 1sceB1 PHE 21 HE2 0.01 0.05 -0.03 -0.04 7.38 7.37 1sceB1 PHE 21 HZ 0.01 -0.01 -0.05 -0.04 7.32 7.22 1sceB1 ILE 22 H 0.09 0.40 0.05 -0.55 8.25 8.24 1sceB1 ILE 22 HA 0.10 0.08 0.38 -0.75 4.18 3.99 1sceB1 ILE 22 HB 0.04 0.01 0.16 -0.04 1.89 2.06 1sceB1 ILE 22 HG12 0.09 0.10 0.06 -0.04 1.49 1.70 1sceB1 ILE 22 HG13 0.07 0.06 -0.01 -0.04 1.21 1.29 1sceB1 ILE 22 HG23 0.07 0.03 -0.00 -0.04 0.93 0.99 1sceB1 ILE 22 HD13 0.05 -0.02 -0.00 -0.04 0.88 0.88 1sceB1 ASP 23 H 0.03 0.17 -0.31 -0.55 8.40 7.75 1sceB1 ASP 23 HA 0.02 -0.00 0.31 -0.75 4.63 4.20 1sceB1 ASP 23 HB2 0.00 0.01 0.03 -0.04 2.71 2.72 1sceB1 ASP 23 HB3 0.02 0.06 -0.06 -0.04 2.70 2.68 1sceB1 GLN 24 H 0.06 0.57 -0.47 -0.55 8.47 8.09 1sceB1 GLN 24 HA -0.05 0.22 1.05 -0.75 4.36 4.82 1sceB1 GLN 24 HB2 0.12 -0.09 0.21 -0.04 2.15 2.35 1sceB1 GLN 24 HB3 0.07 -0.04 -0.03 -0.04 2.02 1.98 1sceB1 GLN 24 HG2 0.12 0.32 0.13 -0.04 2.40 2.93 1sceB1 GLN 24 HG3 0.13 -0.11 0.07 -0.04 2.39 2.44 1sceB1 GLN 24 HE21 0.07 -0.05 0.05 -0.04 6.97 6.99 1sceB1 GLN 24 HE22 0.07 0.08 0.08 -0.04 7.69 7.88 1sceB1 ILE 25 H -0.01 0.57 0.05 -0.55 8.25 8.31 1sceB1 ILE 25 HA -0.03 0.08 0.72 -0.75 4.18 4.20 1sceB1 ILE 25 HB -0.01 0.07 0.17 -0.04 1.89 2.08 1sceB1 ILE 25 HG12 0.00 -0.10 0.01 -0.04 1.49 1.36 1sceB1 ILE 25 HG13 0.05 0.09 0.07 -0.04 1.21 1.38 1sceB1 ILE 25 HG23 -0.31 -0.03 -0.16 -0.04 0.93 0.39 1sceB1 ILE 25 HD13 0.05 0.02 -0.10 -0.04 0.88 0.80 1sceB1 HIS 26 H -0.03 0.59 0.36 -0.55 8.41 8.79 1sceB1 HIS 26 HA -0.03 0.24 1.09 -0.75 4.63 5.18 1sceB1 HIS 26 HB2 -0.07 -0.01 0.15 -0.04 3.26 3.28 1sceB1 HIS 26 HB3 -0.05 -0.03 0.01 -0.04 3.20 3.08 1sceB1 HIS 26 HD2 -0.01 0.24 -0.04 -0.04 6.97 7.11 1sceB1 HIS 26 HE1 0.02 -0.05 0.00 -0.04 7.75 7.68 1sceB1 TYR 27 H 0.16 0.22 0.20 -0.55 8.29 8.32 1sceB1 TYR 27 HA -0.13 0.18 1.08 -0.75 4.56 4.93 1sceB1 TYR 27 HB2 -0.06 -0.04 0.12 -0.04 3.06 3.04 1sceB1 TYR 27 HB3 -0.13 0.06 0.02 -0.04 2.98 2.89 1sceB1 TYR 27 HD2 -0.13 -0.01 -0.05 -0.04 7.15 6.92 1sceB1 TYR 27 HE2 -0.07 0.03 -0.07 -0.04 6.85 6.69 1sceB1 SER 28 H -0.24 0.45 0.32 -0.55 8.46 8.45 1sceB1 SER 28 HA -0.11 0.11 0.71 -0.75 4.49 4.44 1sceB1 SER 28 HB2 -0.35 -0.02 0.18 -0.04 3.95 3.72 1sceB1 SER 28 HB3 -0.95 0.01 0.16 -0.04 3.93 3.10 1sceB1 PRO 29 HA 0.04 0.08 0.52 -0.51 4.44 4.57 1sceB1 PRO 29 HB2 0.07 0.03 -0.08 -0.04 2.28 2.26 1sceB1 PRO 29 HB3 0.05 0.01 0.13 -0.04 2.02 2.18 1sceB1 PRO 29 HG2 0.02 0.02 0.07 -0.04 2.03 2.10 1sceB1 PRO 29 HG3 0.02 0.06 0.09 -0.04 2.03 2.16 1sceB1 PRO 29 HD2 -0.02 0.06 0.18 -0.04 3.68 3.86 1sceB1 PRO 29 HD3 -0.04 0.13 0.25 -0.04 3.65 3.95 1sceB1 ARG 30 H 0.13 0.11 0.17 -0.55 8.46 8.32 1sceB1 ARG 30 HA 0.22 0.41 1.10 -0.75 4.34 5.32 1sceB1 ARG 30 HB2 0.39 0.01 0.02 -0.04 1.90 2.28 1sceB1 ARG 30 HB3 0.37 0.00 -0.02 -0.04 1.80 2.11 1sceB1 ARG 30 HG2 0.17 -0.04 0.12 -0.04 1.67 1.88 1sceB1 ARG 30 HG3 0.16 -0.01 0.09 -0.04 1.67 1.87 1sceB1 ARG 30 HD2 0.16 -0.00 -0.05 -0.04 3.22 3.29 1sceB1 ARG 30 HD3 0.37 -0.00 -0.03 -0.04 3.22 3.52 1sceB1 TYR 31 H 0.35 0.54 0.33 -0.55 8.29 8.96 1sceB1 TYR 31 HA 0.12 0.16 0.89 -0.75 4.56 4.98 1sceB1 TYR 31 HB2 0.11 -0.00 0.08 -0.04 3.06 3.21 1sceB1 TYR 31 HB3 0.10 0.02 -0.04 -0.04 2.98 3.02 1sceB1 TYR 31 HD2 0.13 0.07 -0.10 -0.04 7.15 7.22 1sceB1 TYR 31 HE2 0.03 -0.02 -0.19 -0.04 6.85 6.64 1sceB1 ALA 32 H 0.19 0.24 0.20 -0.55 8.40 8.48 1sceB1 ALA 32 HA 0.04 0.13 1.00 -0.75 4.34 4.75 1sceB1 ALA 32 HB3 0.02 0.03 -0.03 -0.04 1.41 1.39 1sceB1 ASP 33 H 0.11 0.41 0.23 -0.55 8.40 8.60 1sceB1 ASP 33 HA 0.11 0.27 0.97 -0.75 4.63 5.22 1sceB1 ASP 33 HB2 0.12 -0.08 0.23 -0.04 2.71 2.94 1sceB1 ASP 33 HB3 0.19 0.07 -0.01 -0.04 2.70 2.91 1sceB1 ASP 34 H 0.08 0.13 0.15 -0.55 8.40 8.22 1sceB1 ASP 34 HA 0.02 0.12 0.32 -0.75 4.63 4.34 1sceB1 ASP 34 HB2 0.02 0.04 0.13 -0.04 2.71 2.87 1sceB1 ASP 34 HB3 0.04 0.00 0.15 -0.04 2.70 2.85 1sceB1 GLU 35 H 0.05 -0.20 -0.38 -0.55 8.60 7.52 1sceB1 GLU 35 HA -0.11 0.18 0.57 -0.75 4.29 4.17 1sceB1 GLU 35 HB2 -0.19 0.00 0.03 -0.04 2.09 1.89 1sceB1 GLU 35 HB3 -0.04 0.13 -0.06 -0.04 1.99 1.98 1sceB1 GLU 35 HG2 0.10 -0.16 -0.19 -0.04 2.34 2.05 1sceB1 GLU 35 HG3 0.32 0.01 -0.12 -0.04 2.34 2.51 1sceB1 TYR 36 H 0.07 -0.13 0.09 -0.55 8.29 7.77 1sceB1 TYR 36 HA -0.23 0.28 0.98 -0.75 4.56 4.84 1sceB1 TYR 36 HB2 -0.25 -0.09 0.02 -0.04 3.06 2.70 1sceB1 TYR 36 HB3 -0.73 0.12 0.05 -0.04 2.98 2.38 1sceB1 TYR 36 HD2 -0.13 -0.04 -0.05 -0.04 7.15 6.88 1sceB1 TYR 36 HE2 -0.06 -0.00 -0.03 -0.04 6.85 6.72 1sceB1 GLU 37 H -0.28 0.28 0.23 -0.55 8.60 8.28 1sceB1 GLU 37 HA -0.17 0.17 0.93 -0.75 4.29 4.47 1sceB1 GLU 37 HB2 -0.20 -0.02 -0.07 -0.04 2.09 1.75 1sceB1 GLU 37 HB3 -0.28 -0.00 0.02 -0.04 1.99 1.68 1sceB1 GLU 37 HG2 0.16 0.03 -0.08 -0.04 2.34 2.40 1sceB1 GLU 37 HG3 -0.00 0.02 -0.10 -0.04 2.34 2.21 1sceB1 TYR 38 H -0.05 0.82 0.40 -0.55 8.29 8.91 1sceB1 TYR 38 HA 0.35 0.20 0.99 -0.75 4.56 5.35 1sceB1 TYR 38 HB2 -1.23 -0.03 -0.05 -0.04 3.06 1.71 1sceB1 TYR 38 HB3 0.07 0.01 0.04 -0.04 2.98 3.07 1sceB1 TYR 38 HD2 -0.26 0.07 -0.11 -0.04 7.15 6.81 1sceB1 TYR 38 HE2 -0.18 -0.04 -0.11 -0.04 6.85 6.49 1sceB1 ARG 39 H 0.15 0.37 0.24 -0.55 8.46 8.68 1sceB1 ARG 39 HA 0.10 0.14 0.56 -0.75 4.34 4.38 1sceB1 ARG 39 HB2 -0.31 0.19 0.01 -0.04 1.90 1.75 1sceB1 ARG 39 HB3 -0.41 0.00 -0.33 -0.04 1.80 1.02 1sceB1 ARG 39 HG2 -2.58 -0.05 -0.17 -0.04 1.67 -1.17 1sceB1 ARG 39 HG3 -1.02 -0.06 -0.18 -0.04 1.67 0.38 1sceB1 ARG 39 HD2 -0.78 -0.05 -0.19 -0.04 3.22 2.16 1sceB1 ARG 39 HD3 -0.45 0.01 -0.40 -0.04 3.22 2.34 1sceB1 HIS 40 H -0.35 0.22 0.21 -0.55 8.41 7.95 1sceB1 HIS 40 HA -0.19 0.21 0.86 -0.75 4.63 4.75 1sceB1 HIS 40 HB2 -0.12 0.06 0.10 -0.04 3.26 3.26 1sceB1 HIS 40 HB3 -0.06 0.01 -0.04 -0.04 3.20 3.07 1sceB1 HIS 40 HD2 -0.09 0.03 -0.33 -0.04 6.97 6.54 1sceB1 HIS 40 HE1 -0.06 0.00 -0.02 -0.04 7.75 7.63 1sceB1 VAL 41 H -0.10 0.23 0.18 -0.55 8.24 8.00 1sceB1 VAL 41 HA -0.31 0.35 0.98 -0.75 4.13 4.40 1sceB1 VAL 41 HB -0.23 -0.05 0.08 -0.04 2.12 1.87 1sceB1 VAL 41 HG13 -0.39 0.03 -0.19 -0.04 0.97 0.38 1sceB1 VAL 41 HG23 -0.35 -0.01 -0.17 -0.04 0.95 0.38 1sceB1 MET 42 H -0.14 0.55 0.21 -0.55 8.47 8.55 1sceB1 MET 42 HA -0.04 0.13 0.99 -0.75 4.52 4.84 1sceB1 MET 42 HB2 0.05 -0.02 -0.07 -0.04 2.15 2.06 1sceB1 MET 42 HB3 0.01 -0.03 0.13 -0.04 2.03 2.10 1sceB1 MET 42 HG2 -0.01 0.11 -0.29 -0.04 2.63 2.39 1sceB1 MET 42 HG3 -0.03 -0.01 0.01 -0.04 2.56 2.49 1sceB1 MET 42 HE3 -0.18 0.00 -0.02 -0.04 2.10 1.86 1sceB1 LEU 43 H -0.05 0.13 0.12 -0.55 8.37 8.03 1sceB1 LEU 43 HA -0.03 0.19 0.71 -0.75 4.35 4.46 1sceB1 LEU 43 HB2 -0.04 -0.06 -0.02 -0.04 1.64 1.48 1sceB1 LEU 43 HB3 -0.05 0.09 0.02 -0.04 1.64 1.66 1sceB1 LEU 43 HG -0.06 -0.02 -0.02 -0.04 1.64 1.50 1sceB1 LEU 43 HD13 -0.03 0.00 -0.06 -0.04 0.93 0.80 1sceB1 LEU 43 HD23 -0.06 0.00 -0.17 -0.04 0.89 0.63 1sceB1 PRO 44 HA 0.01 0.06 0.56 -0.51 4.44 4.56 1sceB1 PRO 44 HB2 0.03 -0.12 0.05 -0.04 2.28 2.20 1sceB1 PRO 44 HB3 0.07 0.16 0.13 -0.04 2.02 2.34 1sceB1 PRO 44 HG2 -0.10 -0.14 0.13 -0.04 2.03 1.88 1sceB1 PRO 44 HG3 0.14 0.18 0.08 -0.04 2.03 2.38 1sceB1 PRO 44 HD2 -0.00 0.08 0.17 -0.04 3.68 3.89 1sceB1 PRO 44 HD3 0.04 0.35 -0.02 -0.04 3.65 3.98 1sceB1 LYS 45 H -0.02 0.18 0.20 -0.55 8.42 8.23 1sceB1 LYS 45 HA -0.04 0.11 0.36 -0.75 4.32 3.98 1sceB1 LYS 45 HB2 -0.02 -0.03 0.15 -0.04 1.87 1.92 1sceB1 LYS 45 HB3 -0.03 0.03 0.04 -0.04 1.79 1.79 1sceB1 LYS 45 HG2 -0.03 0.04 0.09 -0.04 1.46 1.53 1sceB1 LYS 45 HG3 -0.02 0.02 0.15 -0.04 1.46 1.56 1sceB1 LYS 45 HD2 -0.02 -0.01 0.05 -0.04 1.69 1.67 1sceB1 LYS 45 HD3 -0.02 0.00 0.04 -0.04 1.68 1.66 1sceB1 LYS 45 HE2 -0.03 0.02 0.04 -0.04 2.99 2.98 1sceB1 LYS 45 HE3 -0.02 0.01 0.04 -0.04 2.99 2.98 1sceB1 ALA 46 H -0.05 0.09 -0.19 -0.55 8.40 7.70 1sceB1 ALA 46 HA -0.07 0.08 0.43 -0.75 4.34 4.03 1sceB1 ALA 46 HB3 0.03 0.02 0.04 -0.04 1.41 1.46 1sceB1 MET 47 H -0.31 0.46 -0.41 -0.55 8.47 7.66 1sceB1 MET 47 HA -1.36 0.08 0.42 -0.75 4.52 2.90 1sceB1 MET 47 HB2 -0.58 -0.05 0.08 -0.04 2.15 1.55 1sceB1 MET 47 HB3 -0.25 0.16 0.05 -0.04 2.03 1.95 1sceB1 MET 47 HG2 -0.17 -0.04 -0.15 -0.04 2.63 2.23 1sceB1 MET 47 HG3 -0.35 0.01 0.05 -0.04 2.56 2.23 1sceB1 MET 47 HE3 0.04 0.00 -0.01 -0.04 2.10 2.09 1sceB1 LEU 48 H -0.13 0.33 -0.23 -0.55 8.37 7.80 1sceB1 LEU 48 HA 0.06 0.03 0.29 -0.75 4.35 3.98 1sceB1 LEU 48 HB2 -0.01 0.11 0.11 -0.04 1.64 1.81 1sceB1 LEU 48 HB3 0.12 -0.01 -0.00 -0.04 1.64 1.70 1sceB1 LEU 48 HG -0.01 0.03 0.01 -0.04 1.64 1.62 1sceB1 LEU 48 HD13 0.04 -0.00 0.02 -0.04 0.93 0.95 1sceB1 LEU 48 HD23 0.10 -0.01 -0.02 -0.04 0.89 0.92 1sceB1 LYS 49 H -0.07 0.20 -0.33 -0.55 8.42 7.66 1sceB1 LYS 49 HA -0.02 0.02 0.30 -0.75 4.32 3.87 1sceB1 LYS 49 HB2 -0.03 0.12 0.02 -0.04 1.87 1.95 1sceB1 LYS 49 HB3 -0.01 -0.04 0.03 -0.04 1.79 1.72 1sceB1 LYS 49 HG2 -0.03 -0.04 0.02 -0.04 1.46 1.37 1sceB1 LYS 49 HG3 -0.05 -0.03 0.05 -0.04 1.46 1.40 1sceB1 LYS 49 HD2 -0.02 0.14 0.09 -0.04 1.69 1.86 1sceB1 LYS 49 HD3 -0.00 -0.05 0.02 -0.04 1.68 1.61 1sceB1 LYS 49 HE2 -0.02 -0.02 -0.01 -0.04 2.99 2.90 1sceB1 LYS 49 HE3 -0.04 0.04 0.01 -0.04 2.99 2.96 1sceB1 ALA 50 H -0.09 0.27 -0.34 -0.55 8.40 7.69 1sceB1 ALA 50 HA 0.06 0.02 0.49 -0.75 4.34 4.16 1sceB1 ALA 50 HB3 0.12 0.01 0.05 -0.04 1.41 1.55 1sceB1 ILE 51 H 0.06 0.31 -0.38 -0.55 8.25 7.69 1sceB1 ILE 51 HA -0.01 0.05 0.39 -0.75 4.18 3.86 1sceB1 ILE 51 HB 0.25 0.14 0.07 -0.04 1.89 2.31 1sceB1 ILE 51 HG12 -0.01 -0.02 -0.05 -0.04 1.49 1.37 1sceB1 ILE 51 HG13 -0.01 0.20 -0.05 -0.04 1.21 1.32 1sceB1 ILE 51 HG23 -0.14 -0.01 -0.14 -0.04 0.93 0.60 1sceB1 ILE 51 HD13 -0.02 -0.04 -0.08 -0.04 0.88 0.70 1sceB1 PRO 52 HA 0.04 0.05 0.52 -0.51 4.44 4.54 1sceB1 PRO 52 HB2 -0.08 -0.10 0.01 -0.04 2.28 2.07 1sceB1 PRO 52 HB3 -0.09 0.03 0.12 -0.04 2.02 2.04 1sceB1 PRO 52 HG2 -0.64 -0.02 0.09 -0.04 2.03 1.42 1sceB1 PRO 52 HG3 -0.49 0.02 0.06 -0.04 2.03 1.58 1sceB1 PRO 52 HD2 -0.21 0.09 0.20 -0.04 3.68 3.71 1sceB1 PRO 52 HD3 -0.12 0.20 0.18 -0.04 3.65 3.87 1sceB1 THR 53 H 0.10 0.17 0.18 -0.55 8.28 8.18 1sceB1 THR 53 HA 0.48 0.14 0.25 -0.75 4.39 4.50 1sceB1 THR 53 HB 0.07 -0.04 0.06 -0.04 4.32 4.38 1sceB1 THR 53 HG23 0.01 0.01 -0.02 -0.04 1.22 1.18 1sceB1 ASP 54 H 0.12 0.05 -0.36 -0.55 8.40 7.66 1sceB1 ASP 54 HA 0.14 0.12 0.39 -0.75 4.63 4.52 1sceB1 ASP 54 HB2 0.10 0.03 0.12 -0.04 2.71 2.92 1sceB1 ASP 54 HB3 0.09 -0.05 0.06 -0.04 2.70 2.75 1sceB1 TYR 55 H 0.26 0.54 -0.56 -0.55 8.29 7.98 1sceB1 TYR 55 HA -0.06 0.10 0.69 -0.75 4.56 4.53 1sceB1 TYR 55 HB2 -0.17 0.30 0.04 -0.04 3.06 3.19 1sceB1 TYR 55 HB3 -0.34 -0.07 0.02 -0.04 2.98 2.55 1sceB1 TYR 55 HD2 -0.06 -0.01 -0.18 -0.04 7.15 6.85 1sceB1 TYR 55 HE2 -0.01 0.11 0.00 -0.04 6.85 6.91 1sceB1 PHE 56 H 0.30 0.55 -0.13 -0.55 8.34 8.51 1sceB1 PHE 56 HA 0.03 0.01 0.86 -0.75 4.62 4.76 1sceB1 PHE 56 HB2 0.03 0.14 -0.02 -0.04 3.15 3.27 1sceB1 PHE 56 HB3 0.02 -0.03 -0.20 -0.04 3.06 2.80 1sceB1 PHE 56 HD2 0.03 -0.08 -0.29 -0.04 7.28 6.90 1sceB1 PHE 56 HE2 0.01 0.07 -0.28 -0.04 7.38 7.13 1sceB1 PHE 56 HZ -0.01 0.14 -0.05 -0.04 7.32 7.37 1sceB1 ASN 57 H 0.17 0.86 0.23 -0.55 8.53 9.24 1sceB1 ASN 57 HA 0.05 0.17 0.68 -0.75 4.76 4.90 1sceB1 ASN 57 HB2 0.01 0.03 0.02 -0.04 2.88 2.89 1sceB1 ASN 57 HB3 0.04 0.05 0.14 -0.04 2.79 2.98 1sceB1 ASN 57 HD21 -0.06 0.01 0.01 -0.04 7.03 6.94 1sceB1 ASN 57 HD22 -0.04 0.03 0.01 -0.04 7.74 7.70 1sceB1 PRO 58 HA 0.03 0.10 0.36 -0.51 4.44 4.41 1sceB1 PRO 58 HB2 0.02 0.04 -0.01 -0.04 2.28 2.29 1sceB1 PRO 58 HB3 0.03 0.06 0.10 -0.04 2.02 2.16 1sceB1 PRO 58 HG2 0.02 -0.10 0.12 -0.04 2.03 2.03 1sceB1 PRO 58 HG3 0.02 0.08 0.09 -0.04 2.03 2.18 1sceB1 PRO 58 HD2 0.03 0.06 0.30 -0.04 3.68 4.02 1sceB1 PRO 58 HD3 0.05 0.31 0.23 -0.04 3.65 4.20 1sceB1 GLU 59 H 0.02 0.06 -0.14 -0.55 8.60 7.99 1sceB1 GLU 59 HA 0.01 0.14 0.47 -0.75 4.29 4.15 1sceB1 GLU 59 HB2 0.00 -0.04 0.03 -0.04 2.09 2.04 1sceB1 GLU 59 HB3 0.02 0.05 -0.01 -0.04 1.99 2.01 1sceB1 GLU 59 HG2 0.02 0.03 -0.00 -0.04 2.34 2.35 1sceB1 GLU 59 HG3 0.01 -0.06 0.04 -0.04 2.34 2.29 1sceB1 THR 60 H 0.01 -0.01 -0.17 -0.55 8.28 7.57 1sceB1 THR 60 HA 0.02 0.14 0.54 -0.75 4.39 4.33 1sceB1 THR 60 HB 0.02 0.04 -0.04 -0.04 4.32 4.29 1sceB1 THR 60 HG23 -0.02 -0.02 -0.02 -0.04 1.22 1.12 1sceB1 GLY 61 H 0.03 0.45 -0.14 -0.55 8.43 8.23 1sceB1 GLY 61 HA2 -0.01 0.01 0.25 -0.51 4.01 3.75 1sceB1 GLY 61 HA3 -0.01 0.06 0.40 -0.51 4.01 3.96 1sceB1 THR 62 H 0.13 0.26 0.06 -0.55 8.28 8.18 1sceB1 THR 62 HA 0.24 0.08 0.43 -0.75 4.39 4.38 1sceB1 THR 62 HB 0.05 -0.08 -0.21 -0.04 4.32 4.04 1sceB1 THR 62 HG23 0.03 0.04 0.02 -0.04 1.22 1.27 1sceB1 LEU 63 H 0.11 0.12 0.10 -0.55 8.37 8.16 1sceB1 LEU 63 HA -0.24 0.08 0.55 -0.75 4.35 3.98 1sceB1 LEU 63 HB2 -0.08 -0.08 0.14 -0.04 1.64 1.57 1sceB1 LEU 63 HB3 -0.15 0.19 0.02 -0.04 1.64 1.66 1sceB1 LEU 63 HG -0.49 -0.06 0.01 -0.04 1.64 1.06 1sceB1 LEU 63 HD13 -0.09 -0.01 -0.00 -0.04 0.93 0.79 1sceB1 LEU 63 HD23 -0.41 0.04 -0.08 -0.04 0.89 0.40 1sceB1 ARG 64 H -0.09 0.53 0.29 -0.55 8.46 8.64 1sceB1 ARG 64 HA -0.03 0.03 0.50 -0.75 4.34 4.09 1sceB1 ARG 64 HB2 -0.04 -0.08 0.05 -0.04 1.90 1.79 1sceB1 ARG 64 HB3 -0.01 -0.05 -0.16 -0.04 1.80 1.54 1sceB1 ARG 64 HG2 -0.10 0.39 -0.24 -0.04 1.67 1.68 1sceB1 ARG 64 HG3 -0.13 0.00 -0.38 -0.04 1.67 1.13 1sceB1 ARG 64 HD2 -0.04 -0.06 -0.08 -0.04 3.22 2.99 1sceB1 ARG 64 HD3 -0.00 0.06 -0.26 -0.04 3.22 2.98 1sceB1 ILE 65 H -0.04 0.07 0.05 -0.55 8.25 7.79 1sceB1 ILE 65 HA -0.02 0.08 0.45 -0.75 4.18 3.93 1sceB1 ILE 65 HB -0.00 -0.03 0.08 -0.04 1.89 1.90 1sceB1 ILE 65 HG12 -0.00 0.05 -0.23 -0.04 1.49 1.26 1sceB1 ILE 65 HG13 -0.02 -0.04 -0.06 -0.04 1.21 1.05 1sceB1 ILE 65 HG23 0.05 -0.00 -0.23 -0.04 0.93 0.71 1sceB1 ILE 65 HD13 0.04 0.01 -0.06 -0.04 0.88 0.82 1sceB1 LEU 66 H 0.01 0.14 0.15 -0.55 8.37 8.13 1sceB1 LEU 66 HA -0.11 0.13 0.78 -0.75 4.35 4.40 1sceB1 LEU 66 HB2 0.20 -0.03 0.02 -0.04 1.64 1.79 1sceB1 LEU 66 HB3 -0.09 -0.10 0.02 -0.04 1.64 1.43 1sceB1 LEU 66 HG -0.09 0.14 0.01 -0.04 1.64 1.66 1sceB1 LEU 66 HD13 0.02 -0.00 -0.09 -0.04 0.93 0.81 1sceB1 LEU 66 HD23 -0.53 0.02 -0.14 -0.04 0.89 0.20 1sceB1 GLN 67 H -0.06 0.10 0.15 -0.55 8.47 8.12 1sceB1 GLN 67 HA 0.08 0.19 0.60 -0.75 4.36 4.48 1sceB1 GLN 67 HB2 -0.06 -0.10 0.07 -0.04 2.15 2.02 1sceB1 GLN 67 HB3 -0.04 -0.05 0.12 -0.04 2.02 2.01 1sceB1 GLN 67 HG2 -0.02 0.05 0.01 -0.04 2.40 2.40 1sceB1 GLN 67 HG3 -0.02 0.09 -0.03 -0.04 2.39 2.38 1sceB1 GLN 67 HE21 0.04 0.01 -0.08 -0.04 6.97 6.90 1sceB1 GLN 67 HE22 0.01 0.06 -0.12 -0.04 7.69 7.59 1sceB1 GLU 68 H -0.05 0.21 0.16 -0.55 8.60 8.37 1sceB1 GLU 68 HA -1.06 0.16 0.35 -0.75 4.29 2.98 1sceB1 GLU 68 HB2 -0.08 0.10 0.20 -0.04 2.09 2.27 1sceB1 GLU 68 HB3 -0.22 -0.13 0.19 -0.04 1.99 1.79 1sceB1 GLU 68 HG2 -0.53 -0.04 -0.14 -0.04 2.34 1.59 1sceB1 GLU 68 HG3 -0.45 0.10 0.07 -0.04 2.34 2.02 1sceB1 GLU 69 H -0.25 0.12 -0.09 -0.55 8.60 7.84 1sceB1 GLU 69 HA -0.28 0.08 0.34 -0.75 4.29 3.67 1sceB1 GLU 69 HB2 -0.11 -0.02 0.02 -0.04 2.09 1.95 1sceB1 GLU 69 HB3 -0.09 0.03 0.00 -0.04 1.99 1.90 1sceB1 GLU 69 HG2 -0.14 -0.04 0.05 -0.04 2.34 2.17 1sceB1 GLU 69 HG3 -0.08 0.05 0.02 -0.04 2.34 2.29 1sceB1 GLU 70 H -0.19 0.18 -0.53 -0.55 8.60 7.52 1sceB1 GLU 70 HA 0.08 0.10 0.52 -0.75 4.29 4.24 1sceB1 GLU 70 HB2 -0.11 0.02 0.15 -0.04 2.09 2.10 1sceB1 GLU 70 HB3 -0.36 0.08 0.06 -0.04 1.99 1.73 1sceB1 GLU 70 HG2 -0.02 0.16 -0.08 -0.04 2.34 2.36 1sceB1 GLU 70 HG3 -0.08 -0.12 -0.02 -0.04 2.34 2.07 1sceB1 TRP 71 H -0.18 0.49 -0.05 -0.55 7.97 7.69 1sceB1 TRP 71 HA 0.04 0.10 0.50 -0.75 4.62 4.51 1sceB1 TRP 71 HB2 0.02 -0.01 -0.00 -0.04 3.23 3.19 1sceB1 TRP 71 HB3 -0.01 -0.02 0.01 -0.04 3.23 3.17 1sceB1 TRP 71 HD1 -0.00 0.04 -0.27 -0.04 7.22 6.95 1sceB1 TRP 71 HE1 0.06 -0.04 -0.12 -0.04 10.20 10.06 1sceB1 TRP 71 HE3 0.07 0.01 -0.40 -0.04 7.59 7.22 1sceB1 TRP 71 HZ2 0.14 0.25 -0.02 -0.04 7.44 7.77 1sceB1 TRP 71 HZ3 0.10 -0.03 -0.26 -0.04 7.13 6.90 1sceB1 TRP 71 HH2 0.17 0.00 -0.24 -0.04 7.19 7.08 1sceB1 ARG 72 H -0.37 0.41 -0.15 -0.55 8.46 7.80 1sceB1 ARG 72 HA 0.16 0.27 0.44 -0.75 4.34 4.45 1sceB1 ARG 72 HB2 -0.20 0.00 0.06 -0.04 1.90 1.72 1sceB1 ARG 72 HB3 -0.07 -0.03 0.00 -0.04 1.80 1.67 1sceB1 ARG 72 HG2 -0.28 0.09 0.02 -0.04 1.67 1.46 1sceB1 ARG 72 HG3 -0.94 0.16 -0.03 -0.04 1.67 0.82 1sceB1 ARG 72 HD2 -0.32 -0.05 -0.05 -0.04 3.22 2.76 1sceB1 ARG 72 HD3 -0.23 -0.05 -0.06 -0.04 3.22 2.84 1sceB1 GLY 73 H 0.02 0.30 -0.40 -0.55 8.43 7.81 1sceB1 GLY 73 HA2 0.03 -0.01 0.37 -0.51 4.01 3.90 1sceB1 GLY 73 HA3 0.07 0.02 0.34 -0.51 4.01 3.93 1sceB1 LEU 74 H 0.16 0.25 -0.37 -0.55 8.37 7.86 1sceB1 LEU 74 HA 0.09 0.04 0.37 -0.75 4.35 4.09 1sceB1 LEU 74 HB2 0.17 0.11 0.06 -0.04 1.64 1.95 1sceB1 LEU 74 HB3 0.10 -0.04 0.09 -0.04 1.64 1.75 1sceB1 LEU 74 HG 0.28 0.19 0.07 -0.04 1.64 2.14 1sceB1 LEU 74 HD13 0.14 -0.02 -0.03 -0.04 0.93 0.98 1sceB1 LEU 74 HD23 0.07 -0.02 -0.05 -0.04 0.89 0.85 1sceB1 GLY 75 H 0.12 0.44 -0.63 -0.55 8.43 7.81 1sceB1 GLY 75 HA2 0.10 0.00 0.22 -0.51 4.01 3.82 1sceB1 GLY 75 HA3 0.10 0.09 0.64 -0.51 4.01 4.34 1sceB1 ILE 76 H 0.24 0.28 -0.01 -0.55 8.25 8.21 1sceB1 ILE 76 HA 0.28 0.15 0.67 -0.75 4.18 4.52 1sceB1 ILE 76 HB 0.48 0.01 -0.12 -0.04 1.89 2.22 1sceB1 ILE 76 HG12 0.01 0.03 -0.19 -0.04 1.49 1.30 1sceB1 ILE 76 HG13 0.14 0.03 -0.27 -0.04 1.21 1.06 1sceB1 ILE 76 HG23 0.09 -0.02 -0.27 -0.04 0.93 0.69 1sceB1 ILE 76 HD13 0.01 -0.03 -0.09 -0.04 0.88 0.72 1sceB1 THR 77 H 0.37 0.26 0.10 -0.55 8.28 8.46 1sceB1 THR 77 HA 0.27 0.14 0.85 -0.75 4.39 4.89 1sceB1 THR 77 HB 0.10 0.05 -0.16 -0.04 4.32 4.27 1sceB1 THR 77 HG23 -0.04 0.01 -0.00 -0.04 1.22 1.14 1sceB1 GLN 78 H 0.29 0.41 0.14 -0.55 8.47 8.77 1sceB1 GLN 78 HA 0.08 0.06 0.31 -0.75 4.36 4.06 1sceB1 GLN 78 HB2 0.16 -0.08 0.09 -0.04 2.15 2.28 1sceB1 GLN 78 HB3 -0.00 0.22 -0.03 -0.04 2.02 2.17 1sceB1 GLN 78 HG2 0.23 -0.08 -0.47 -0.04 2.40 2.04 1sceB1 GLN 78 HG3 0.40 0.15 -0.37 -0.04 2.39 2.53 1sceB1 GLN 78 HE21 -0.85 -0.01 -0.21 -0.04 6.97 5.86 1sceB1 GLN 78 HE22 -1.77 0.00 -0.25 -0.04 7.69 5.62 1sceB1 SER 79 H 0.37 0.14 0.09 -0.55 8.46 8.52 1sceB1 SER 79 HA 0.16 0.06 0.50 -0.75 4.49 4.46 1sceB1 SER 79 HB2 0.09 0.02 0.12 -0.04 3.95 4.14 1sceB1 SER 79 HB3 0.02 -0.06 0.03 -0.04 3.93 3.88 1sceB1 LEU 80 H 0.15 0.14 0.19 -0.55 8.37 8.30 1sceB1 LEU 80 HA 0.50 0.18 0.32 -0.75 4.35 4.60 1sceB1 LEU 80 HB2 0.06 -0.00 0.19 -0.04 1.64 1.85 1sceB1 LEU 80 HB3 0.08 0.05 0.13 -0.04 1.64 1.86 1sceB1 LEU 80 HG 0.02 0.00 0.02 -0.04 1.64 1.64 1sceB1 LEU 80 HD13 0.02 0.01 0.05 -0.04 0.93 0.96 1sceB1 LEU 80 HD23 0.05 -0.01 -0.01 -0.04 0.89 0.87 1sceB1 GLY 81 H 0.08 -0.05 -0.80 -0.55 8.43 7.11 1sceB1 GLY 81 HA2 0.04 0.10 0.42 -0.51 4.01 4.07 1sceB1 GLY 81 HA3 -0.09 -0.04 0.19 -0.51 4.01 3.56 1sceB1 TRP 82 H 0.33 0.35 -0.23 -0.55 7.97 7.87 1sceB1 TRP 82 HA 0.04 0.03 0.49 -0.75 4.62 4.43 1sceB1 TRP 82 HB2 -0.08 0.04 -0.03 -0.04 3.23 3.12 1sceB1 TRP 82 HB3 -0.13 0.03 -0.13 -0.04 3.23 2.96 1sceB1 TRP 82 HD1 0.05 0.16 0.00 -0.04 7.22 7.39 1sceB1 TRP 82 HE1 0.01 -0.09 -0.01 -0.04 10.20 10.08 1sceB1 TRP 82 HE3 0.00 0.06 -0.00 -0.04 7.59 7.61 1sceB1 TRP 82 HZ2 0.00 -0.02 -0.09 -0.04 7.44 7.29 1sceB1 TRP 82 HZ3 -0.03 0.06 -0.37 -0.04 7.13 6.75 1sceB1 TRP 82 HH2 -0.01 0.01 -0.25 -0.04 7.19 6.90 1sceB1 GLU 83 H 0.30 0.18 0.18 -0.55 8.60 8.72 1sceB1 GLU 83 HA 0.30 0.11 0.84 -0.75 4.29 4.78 1sceB1 GLU 83 HB2 0.17 0.04 -0.03 -0.04 2.09 2.22 1sceB1 GLU 83 HB3 0.17 -0.03 0.13 -0.04 1.99 2.21 1sceB1 GLU 83 HG2 0.17 0.27 -0.12 -0.04 2.34 2.61 1sceB1 GLU 83 HG3 0.16 -0.06 0.05 -0.04 2.34 2.44 1sceB1 MET 84 H 0.20 0.13 0.11 -0.55 8.47 8.36 1sceB1 MET 84 HA 0.01 0.10 0.61 -0.75 4.52 4.49 1sceB1 MET 84 HB2 -0.08 0.00 0.09 -0.04 2.15 2.12 1sceB1 MET 84 HB3 0.08 0.03 0.10 -0.04 2.03 2.19 1sceB1 MET 84 HG2 -0.06 0.06 -0.01 -0.04 2.63 2.58 1sceB1 MET 84 HG3 -0.15 0.01 0.12 -0.04 2.56 2.50 1sceB1 MET 84 HE3 -0.09 0.02 -0.06 -0.04 2.10 1.94 1sceB1 TYR 85 H -0.15 0.29 0.26 -0.55 8.29 8.14 1sceB1 TYR 85 HA 0.02 0.10 0.52 -0.75 4.56 4.45 1sceB1 TYR 85 HB2 0.02 -0.03 0.14 -0.04 3.06 3.15 1sceB1 TYR 85 HB3 0.04 0.11 -0.17 -0.04 2.98 2.92 1sceB1 TYR 85 HD2 0.06 0.10 -0.17 -0.04 7.15 7.09 1sceB1 TYR 85 HE2 0.14 -0.01 -0.06 -0.04 6.85 6.88 1sceB1 GLU 86 H 0.20 0.25 0.17 -0.55 8.60 8.68 1sceB1 GLU 86 HA -0.07 0.19 0.81 -0.75 4.29 4.47 1sceB1 GLU 86 HB2 -0.01 0.06 -0.03 -0.04 2.09 2.07 1sceB1 GLU 86 HB3 -0.02 0.05 -0.21 -0.04 1.99 1.77 1sceB1 GLU 86 HG2 0.04 -0.05 -0.05 -0.04 2.34 2.24 1sceB1 GLU 86 HG3 0.07 -0.03 -0.33 -0.04 2.34 2.01 1sceB1 VAL 87 H 0.02 0.21 0.07 -0.55 8.24 8.00 1sceB1 VAL 87 HA 0.11 0.12 0.75 -0.75 4.13 4.36 1sceB1 VAL 87 HB 0.07 -0.01 0.03 -0.04 2.12 2.18 1sceB1 VAL 87 HG13 0.01 -0.00 0.11 -0.04 0.97 1.05 1sceB1 VAL 87 HG23 0.03 0.01 -0.10 -0.04 0.95 0.85 1sceB1 HIS 88 H 0.15 0.19 0.07 -0.55 8.41 8.27 1sceB1 HIS 88 HA 0.01 0.15 0.93 -0.75 4.63 4.97 1sceB1 HIS 88 HB2 0.02 -0.04 -0.05 -0.04 3.26 3.16 1sceB1 HIS 88 HB3 0.02 -0.02 0.03 -0.04 3.20 3.19 1sceB1 HIS 88 HD2 0.01 -0.06 -0.05 -0.04 6.97 6.83 1sceB1 HIS 88 HE1 0.01 -0.04 -0.02 -0.04 7.75 7.65 1sceB1 VAL 89 H 0.25 0.10 0.13 -0.55 8.24 8.18 1sceB1 VAL 89 HA -0.08 0.09 0.52 -0.75 4.13 3.91 1sceB1 VAL 89 HB 0.01 -0.01 0.08 -0.04 2.12 2.16 1sceB1 VAL 89 HG13 -0.05 0.04 0.01 -0.04 0.97 0.93 1sceB1 VAL 89 HG23 0.04 -0.01 0.03 -0.04 0.95 0.97 1sceB1 PRO 90 HA -0.22 0.01 0.43 -0.51 4.44 4.16 1sceB1 PRO 90 HB2 -0.12 0.15 -0.02 -0.04 2.28 2.24 1sceB1 PRO 90 HB3 -0.13 -0.05 0.09 -0.04 2.02 1.89 1sceB1 PRO 90 HG2 -0.09 0.01 0.02 -0.04 2.03 1.93 1sceB1 PRO 90 HG3 -0.10 0.04 0.04 -0.04 2.03 1.96 1sceB1 PRO 90 HD2 -0.09 0.09 0.17 -0.04 3.68 3.81 1sceB1 PRO 90 HD3 -0.10 0.17 0.22 -0.04 3.65 3.90 1sceB1 GLU 91 H -0.14 0.04 0.13 -0.55 8.60 8.08 1sceB1 GLU 91 HA -0.00 0.15 0.50 -0.75 4.29 4.18 1sceB1 GLU 91 HB2 -0.12 -0.03 0.09 -0.04 2.09 1.98 1sceB1 GLU 91 HB3 0.21 -0.08 -0.00 -0.04 1.99 2.08 1sceB1 GLU 91 HG2 0.04 0.04 0.04 -0.04 2.34 2.42 1sceB1 GLU 91 HG3 0.14 -0.01 0.03 -0.04 2.34 2.46 1sceB1 PRO 92 HA -0.01 0.14 0.31 -0.51 4.44 4.37 1sceB1 PRO 92 HB2 0.08 -0.02 0.03 -0.04 2.28 2.33 1sceB1 PRO 92 HB3 0.03 0.04 0.08 -0.04 2.02 2.13 1sceB1 PRO 92 HG2 0.05 0.03 0.08 -0.04 2.03 2.15 1sceB1 PRO 92 HG3 0.03 0.09 0.10 -0.04 2.03 2.21 1sceB1 PRO 92 HD2 0.13 0.04 0.17 -0.04 3.68 3.98 1sceB1 PRO 92 HD3 0.05 0.16 0.25 -0.04 3.65 4.07 1sceB1 HIS 93 H 0.28 0.04 -0.30 -0.55 8.41 7.89 1sceB1 HIS 93 HA 0.00 0.13 0.48 -0.75 4.63 4.49 1sceB1 HIS 93 HB2 0.01 0.00 0.14 -0.04 3.26 3.37 1sceB1 HIS 93 HB3 0.00 -0.03 0.05 -0.04 3.20 3.18 1sceB1 HIS 93 HD2 0.01 -0.00 -0.06 -0.04 6.97 6.87 1sceB1 HIS 93 HE1 0.00 -0.01 -0.03 -0.04 7.75 7.66 1sceB1 ILE 94 H -0.20 0.56 -0.54 -0.55 8.25 7.52 1sceB1 ILE 94 HA -0.14 0.10 0.87 -0.75 4.18 4.26 1sceB1 ILE 94 HB -0.21 0.11 0.07 -0.04 1.89 1.82 1sceB1 ILE 94 HG12 -0.29 0.04 -0.08 -0.04 1.49 1.12 1sceB1 ILE 94 HG13 -0.97 -0.13 -0.39 -0.04 1.21 -0.32 1sceB1 ILE 94 HG23 -0.10 -0.01 -0.11 -0.04 0.93 0.66 1sceB1 ILE 94 HD13 -0.22 -0.06 0.01 -0.04 0.88 0.57 1sceB1 LEU 95 H -0.01 0.17 0.10 -0.55 8.37 8.09 1sceB1 LEU 95 HA -0.13 0.20 0.96 -0.75 4.35 4.63 1sceB1 LEU 95 HB2 0.14 -0.04 0.04 -0.04 1.64 1.74 1sceB1 LEU 95 HB3 -0.21 0.02 0.00 -0.04 1.64 1.41 1sceB1 LEU 95 HG 0.04 -0.00 -0.14 -0.04 1.64 1.49 1sceB1 LEU 95 HD13 0.08 -0.01 -0.04 -0.04 0.93 0.91 1sceB1 LEU 95 HD23 -0.04 0.04 -0.37 -0.04 0.89 0.48 1sceB1 LEU 96 H -0.23 0.20 0.11 -0.55 8.37 7.90 1sceB1 LEU 96 HA -0.03 0.13 0.82 -0.75 4.35 4.52 1sceB1 LEU 96 HB2 -0.14 -0.01 0.11 -0.04 1.64 1.57 1sceB1 LEU 96 HB3 -0.07 0.02 -0.04 -0.04 1.64 1.51 1sceB1 LEU 96 HG -0.05 0.01 -0.07 -0.04 1.64 1.49 1sceB1 LEU 96 HD13 -0.10 -0.03 -0.26 -0.04 0.93 0.51 1sceB1 LEU 96 HD23 -0.07 0.00 -0.01 -0.04 0.89 0.77 1sceB1 PHE 97 H 0.15 0.25 0.20 -0.55 8.34 8.38 1sceB1 PHE 97 HA -0.01 0.17 0.91 -0.75 4.62 4.94 1sceB1 PHE 97 HB2 -0.01 -0.01 0.01 -0.04 3.15 3.10 1sceB1 PHE 97 HB3 -0.01 0.04 -0.02 -0.04 3.06 3.03 1sceB1 PHE 97 HD2 -0.01 0.03 -0.09 -0.04 7.28 7.17 1sceB1 PHE 97 HE2 -0.01 -0.01 -0.07 -0.04 7.38 7.25 1sceB1 PHE 97 HZ -0.01 -0.01 -0.06 -0.04 7.32 7.20 1sceB1 LYS 98 H 0.14 0.25 0.20 -0.55 8.42 8.46 1sceB1 LYS 98 HA 0.06 0.20 0.83 -0.75 4.32 4.65 1sceB1 LYS 98 HB2 0.03 0.01 0.01 -0.04 1.87 1.88 1sceB1 LYS 98 HB3 0.02 0.04 -0.12 -0.04 1.79 1.69 1sceB1 LYS 98 HG2 0.02 0.00 -0.04 -0.04 1.46 1.40 1sceB1 LYS 98 HG3 0.04 -0.02 -0.17 -0.04 1.46 1.26 1sceB1 LYS 98 HD2 0.01 -0.01 -0.07 -0.04 1.69 1.58 1sceB1 LYS 98 HD3 0.01 -0.01 -0.12 -0.04 1.68 1.51 1sceB1 LYS 98 HE2 0.01 0.03 -0.07 -0.04 2.99 2.91 1sceB1 LYS 98 HE3 -0.01 0.01 -0.07 -0.04 2.99 2.88 1sceB1 ARG 99 H 0.03 0.36 0.10 -0.55 8.46 8.40 1sceB1 ARG 99 HA 0.03 0.05 0.74 -0.75 4.34 4.40 1sceB1 ARG 99 HB2 0.02 0.05 -0.33 -0.04 1.90 1.60 1sceB1 ARG 99 HB3 0.01 0.05 -0.05 -0.04 1.80 1.78 1sceB1 ARG 99 HG2 0.00 -0.02 -0.35 -0.04 1.67 1.26 1sceB1 ARG 99 HG3 0.00 -0.02 -0.03 -0.04 1.67 1.58 1sceB1 ARG 99 HD2 -0.01 0.00 -0.09 -0.04 3.22 3.07 1sceB1 ARG 99 HD3 -0.00 0.05 -0.12 -0.04 3.22 3.11 1sceB1 GLU 100 H 0.01 0.09 0.08 -0.55 8.60 8.24 1sceB1 GLU 100 HA 0.01 0.15 0.57 -0.75 4.29 4.27 1sceB1 GLU 100 HB2 0.01 0.05 0.13 -0.04 2.09 2.24 1sceB1 GLU 100 HB3 0.01 -0.10 0.24 -0.04 1.99 2.09 1sceB1 GLU 100 HG2 0.00 -0.12 -0.14 -0.04 2.34 2.05 1sceB1 GLU 100 HG3 0.00 0.07 0.04 -0.04 2.34 2.41 1sceB1 LYS 101 H 0.00 0.05 0.07 -0.55 8.42 7.99 1sceB1 LYS 101 HA 0.00 -0.02 0.25 -0.75 4.32 3.80 1sceB1 LYS 101 HB2 0.00 0.13 -0.22 -0.04 1.87 1.74 1sceB1 LYS 101 HB3 -0.00 0.01 0.18 -0.04 1.79 1.94 1sceB1 LYS 101 HG2 0.00 -0.09 -0.03 -0.04 1.46 1.30 1sceB1 LYS 101 HG3 -0.00 0.04 -0.02 -0.04 1.46 1.43 1sceB1 LYS 101 HD2 0.00 -0.03 0.06 -0.04 1.69 1.68 1sceB1 LYS 101 HD3 -0.00 0.00 0.03 -0.04 1.68 1.67 1sceB1 LYS 101 HE2 -0.00 -0.00 0.00 -0.04 2.99 2.95 1sceB1 LYS 101 HE3 -0.00 0.01 0.01 -0.04 2.99 2.97 1sceB1 ASP 102 H 0.00 -0.08 -0.49 -0.55 8.40 7.29 1sceB1 ASP 102 HA 0.00 0.01 0.09 -0.75 4.63 3.98