============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. PHE 12 1.000 -7.341 15.973 59.463 -99.200 -91.000 PHE 15 1.000 -6.905 20.363 67.332 -99.200 -91.000 PHE 17 1.000 1.956 24.432 61.630 -99.200 -91.000 TRP 18 1.040 -0.892 23.685 66.243 -99.200 -91.000 TRP6 18 1.020 1.070 24.889 66.799 -99.200 -91.000 PHE 28 1.000 -4.586 11.654 73.828 -99.200 -91.000 PHE 47 1.000 -17.277 2.930 73.568 -99.200 -91.000 HIS 53 0.900 -3.243 5.624 80.108 -99.200 -91.000 PHE 62 1.000 -11.635 16.067 55.860 -99.200 -91.000 PHE 65 1.000 -10.020 13.538 62.914 -99.200 -91.000 TYR 69 0.840 -18.530 17.411 62.875 -99.200 -91.000 PHE 80 1.000 -30.026 26.978 83.494 -99.200 -91.000 TYR 83 0.840 -25.581 20.796 81.846 -99.200 -91.000 PHE 87 1.000 -23.382 21.674 89.178 -99.200 -91.000 PHE 90 1.000 -23.827 17.349 93.998 -99.200 -91.000 PHE 97 1.000 -25.420 31.372 98.006 -99.200 -91.000 HIS 105 0.900 -13.357 17.813 97.247 -99.200 -91.000 TYR 138 0.840 -27.146 25.407 92.435 -99.200 -91.000 PHE 141 1.000 -18.784 26.006 87.311 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1scmC1 SER 4 HA 0.02 0.07 0.16 -0.75 4.49 3.98 1scmC1 SER 4 HB2 0.01 0.07 0.01 -0.04 3.95 3.99 1scmC1 SER 4 HB3 0.02 0.07 0.06 -0.04 3.93 4.04 1scmC1 GLN 5 H 0.06 0.20 0.06 -0.55 8.47 8.25 1scmC1 GLN 5 HA 0.07 -0.27 0.22 -0.75 4.36 3.62 1scmC1 GLN 5 HB2 0.03 0.06 -0.00 -0.04 2.15 2.20 1scmC1 GLN 5 HB3 0.04 0.09 0.23 -0.04 2.02 2.34 1scmC1 GLN 5 HG2 0.04 0.02 0.08 -0.04 2.40 2.50 1scmC1 GLN 5 HG3 0.03 0.05 0.05 -0.04 2.39 2.48 1scmC1 GLN 5 HE21 0.05 -0.16 -0.02 -0.04 6.97 6.80 1scmC1 GLN 5 HE22 0.05 0.25 -0.22 -0.04 7.69 7.73 1scmC1 ASP 6 H 0.09 -0.00 -0.59 -0.55 8.40 7.35 1scmC1 ASP 6 HA 0.06 0.17 0.59 -0.75 4.63 4.70 1scmC1 ASP 6 HB2 0.05 0.07 0.03 -0.04 2.71 2.83 1scmC1 ASP 6 HB3 0.23 -0.18 0.04 -0.04 2.70 2.75 1scmC1 GLU 7 H 0.18 0.05 -0.16 -0.55 8.60 8.12 1scmC1 GLU 7 HA 0.07 0.10 0.40 -0.75 4.29 4.11 1scmC1 GLU 7 HB2 0.10 0.06 -0.05 -0.04 2.09 2.16 1scmC1 GLU 7 HB3 0.06 -0.15 0.07 -0.04 1.99 1.92 1scmC1 GLU 7 HG2 0.05 -0.03 0.05 -0.04 2.34 2.37 1scmC1 GLU 7 HG3 0.07 0.32 -0.26 -0.04 2.34 2.43 1scmC1 ILE 8 H 0.09 0.24 0.11 -0.55 8.25 8.13 1scmC1 ILE 8 HA 0.15 0.14 0.60 -0.75 4.18 4.32 1scmC1 ILE 8 HB 0.08 0.01 0.16 -0.04 1.89 2.11 1scmC1 ILE 8 HG12 0.14 0.07 0.10 -0.04 1.49 1.75 1scmC1 ILE 8 HG13 0.11 -0.16 0.13 -0.04 1.21 1.25 1scmC1 ILE 8 HG23 0.16 0.02 -0.05 -0.04 0.93 1.03 1scmC1 ILE 8 HD13 0.08 0.08 0.07 -0.04 0.88 1.07 1scmC1 ASP 9 H 0.05 0.15 -0.06 -0.55 8.40 7.99 1scmC1 ASP 9 HA -0.01 0.13 0.57 -0.75 4.63 4.56 1scmC1 ASP 9 HB2 0.02 0.03 0.06 -0.04 2.71 2.78 1scmC1 ASP 9 HB3 -0.00 0.06 0.12 -0.04 2.70 2.84 1scmC1 ASP 10 H 0.05 0.18 -0.76 -0.55 8.40 7.32 1scmC1 ASP 10 HA 0.03 0.18 0.88 -0.75 4.63 4.97 1scmC1 ASP 10 HB2 0.03 0.11 0.01 -0.04 2.71 2.82 1scmC1 ASP 10 HB3 0.03 0.09 0.04 -0.04 2.70 2.82 1scmC1 LEU 11 H 0.05 0.24 -0.01 -0.55 8.37 8.10 1scmC1 LEU 11 HA -0.01 0.15 0.58 -0.75 4.35 4.32 1scmC1 LEU 11 HB2 -0.09 0.09 0.18 -0.04 1.64 1.78 1scmC1 LEU 11 HB3 0.24 0.03 0.13 -0.04 1.64 2.00 1scmC1 LEU 11 HG -0.31 0.05 -0.02 -0.04 1.64 1.31 1scmC1 LEU 11 HD13 0.01 0.00 -0.07 -0.04 0.93 0.83 1scmC1 LEU 11 HD23 0.21 -0.01 -0.15 -0.04 0.89 0.90 1scmC1 LYS 12 H 0.11 0.39 -0.12 -0.55 8.42 8.24 1scmC1 LYS 12 HA -0.17 0.02 0.27 -0.75 4.32 3.68 1scmC1 LYS 12 HB2 -0.07 0.00 0.06 -0.04 1.87 1.82 1scmC1 LYS 12 HB3 -0.16 0.03 -0.04 -0.04 1.79 1.58 1scmC1 LYS 12 HG2 -0.98 -0.04 0.04 -0.04 1.46 0.43 1scmC1 LYS 12 HG3 -0.42 0.10 0.08 -0.04 1.46 1.18 1scmC1 LYS 12 HD2 -0.13 -0.05 0.02 -0.04 1.69 1.49 1scmC1 LYS 12 HD3 -0.21 0.02 0.01 -0.04 1.68 1.46 1scmC1 LYS 12 HE2 -0.41 -0.02 -0.00 -0.04 2.99 2.52 1scmC1 LYS 12 HE3 -0.19 -0.01 -0.03 -0.04 2.99 2.72 1scmC1 ASP 13 H 0.04 0.19 -0.49 -0.55 8.40 7.59 1scmC1 ASP 13 HA 0.03 0.02 0.34 -0.75 4.63 4.28 1scmC1 ASP 13 HB2 0.04 0.12 0.13 -0.04 2.71 2.96 1scmC1 ASP 13 HB3 0.03 0.01 0.01 -0.04 2.70 2.70 1scmC1 VAL 14 H 0.11 0.47 -0.21 -0.55 8.24 8.07 1scmC1 VAL 14 HA 0.18 0.01 0.29 -0.75 4.13 3.86 1scmC1 VAL 14 HB 0.14 0.05 0.15 -0.04 2.12 2.42 1scmC1 VAL 14 HG13 0.25 0.04 0.05 -0.04 0.97 1.26 1scmC1 VAL 14 HG23 0.10 0.03 0.03 -0.04 0.95 1.07 1scmC1 PHE 15 H 0.29 0.39 -0.68 -0.55 8.34 7.78 1scmC1 PHE 15 HA 0.04 0.04 0.43 -0.75 4.62 4.38 1scmC1 PHE 15 HB2 0.04 0.04 -0.07 -0.04 3.15 3.11 1scmC1 PHE 15 HB3 0.11 0.17 0.04 -0.04 3.06 3.34 1scmC1 PHE 15 HD2 -0.54 0.04 -0.17 -0.04 7.28 6.57 1scmC1 PHE 15 HE2 -0.50 0.07 -0.15 -0.04 7.38 6.76 1scmC1 PHE 15 HZ -0.08 0.03 0.00 -0.04 7.32 7.24 1scmC1 GLU 16 H 0.16 0.51 0.04 -0.55 8.60 8.77 1scmC1 GLU 16 HA -0.03 0.00 0.37 -0.75 4.29 3.88 1scmC1 GLU 16 HB2 -0.00 0.06 -0.16 -0.04 2.09 1.95 1scmC1 GLU 16 HB3 0.01 -0.06 0.09 -0.04 1.99 1.98 1scmC1 GLU 16 HG2 0.07 0.32 0.16 -0.04 2.34 2.86 1scmC1 GLU 16 HG3 0.01 -0.02 0.01 -0.04 2.34 2.30 1scmC1 LEU 17 H 0.08 0.34 -0.55 -0.55 8.37 7.69 1scmC1 LEU 17 HA -0.04 0.05 0.44 -0.75 4.35 4.04 1scmC1 LEU 17 HB2 0.05 0.15 0.07 -0.04 1.64 1.86 1scmC1 LEU 17 HB3 0.09 0.15 0.09 -0.04 1.64 1.93 1scmC1 LEU 17 HG 0.01 0.00 -0.01 -0.04 1.64 1.60 1scmC1 LEU 17 HD13 -0.13 0.00 -0.06 -0.04 0.93 0.70 1scmC1 LEU 17 HD23 0.09 -0.02 0.02 -0.04 0.89 0.95 1scmC1 PHE 18 H 0.28 0.43 -0.08 -0.55 8.34 8.42 1scmC1 PHE 18 HA 0.27 0.04 0.38 -0.75 4.62 4.55 1scmC1 PHE 18 HB2 -0.07 0.10 0.09 -0.04 3.15 3.23 1scmC1 PHE 18 HB3 0.01 -0.08 -0.00 -0.04 3.06 2.95 1scmC1 PHE 18 HD2 0.08 0.22 0.07 -0.04 7.28 7.61 1scmC1 PHE 18 HE2 0.04 0.00 -0.02 -0.04 7.38 7.37 1scmC1 PHE 18 HZ 0.03 0.04 -0.09 -0.04 7.32 7.26 1scmC1 ASP 19 H -0.11 0.31 -0.57 -0.55 8.40 7.48 1scmC1 ASP 19 HA -0.19 0.12 0.27 -0.75 4.63 4.08 1scmC1 ASP 19 HB2 -0.53 0.09 -0.08 -0.04 2.71 2.14 1scmC1 ASP 19 HB3 -0.13 0.08 0.08 -0.04 2.70 2.69 1scmC1 PHE 20 H 0.03 0.46 -0.35 -0.55 8.34 7.93 1scmC1 PHE 20 HA -0.23 -0.09 0.34 -0.75 4.62 3.88 1scmC1 PHE 20 HB2 -0.30 0.11 0.17 -0.04 3.15 3.08 1scmC1 PHE 20 HB3 -0.63 0.20 0.19 -0.04 3.06 2.77 1scmC1 PHE 20 HD2 -1.25 0.01 -0.05 -0.04 7.28 5.95 1scmC1 PHE 20 HE2 -0.66 -0.00 -0.01 -0.04 7.38 6.67 1scmC1 PHE 20 HZ -0.30 -0.01 0.00 -0.04 7.32 6.98 1scmC1 TRP 21 H 0.14 0.35 -0.19 -0.55 7.97 7.72 1scmC1 TRP 21 HA -0.00 0.02 0.24 -0.75 4.62 4.12 1scmC1 TRP 21 HB2 -0.00 0.07 0.08 -0.04 3.23 3.33 1scmC1 TRP 21 HB3 0.01 -0.04 0.10 -0.04 3.23 3.26 1scmC1 TRP 21 HD1 -0.21 0.10 -0.08 -0.04 7.22 6.99 1scmC1 TRP 21 HE1 -0.12 -0.02 -0.01 -0.04 10.20 10.01 1scmC1 TRP 21 HE3 0.04 0.01 0.04 -0.04 7.59 7.64 1scmC1 TRP 21 HZ2 -0.03 -0.00 -0.01 -0.04 7.44 7.35 1scmC1 TRP 21 HZ3 0.07 -0.01 -0.01 -0.04 7.13 7.15 1scmC1 TRP 21 HH2 0.08 -0.01 -0.01 -0.04 7.19 7.21 1scmC1 ASP 22 H 0.08 0.31 -0.86 -0.55 8.40 7.38 1scmC1 ASP 22 HA 0.06 0.10 0.65 -0.75 4.63 4.68 1scmC1 ASP 22 HB2 0.05 -0.05 0.24 -0.04 2.71 2.91 1scmC1 ASP 22 HB3 0.11 -0.04 0.10 -0.04 2.70 2.82 1scmC1 GLY 23 H -0.16 0.37 -0.06 -0.55 8.43 8.03 1scmC1 GLY 23 HA2 -0.22 -0.07 0.39 -0.51 4.01 3.59 1scmC1 GLY 23 HA3 -0.10 0.01 0.27 -0.51 4.01 3.68 1scmC1 ARG 24 H -0.30 0.07 0.12 -0.55 8.46 7.79 1scmC1 ARG 24 HA -0.08 0.01 0.33 -0.75 4.34 3.84 1scmC1 ARG 24 HB2 -0.01 0.00 0.02 -0.04 1.90 1.87 1scmC1 ARG 24 HB3 -0.20 -0.01 0.21 -0.04 1.80 1.76 1scmC1 ARG 24 HG2 -0.04 0.01 0.09 -0.04 1.67 1.69 1scmC1 ARG 24 HG3 -0.02 -0.04 -0.06 -0.04 1.67 1.52 1scmC1 ARG 24 HD2 0.15 0.02 0.03 -0.04 3.22 3.39 1scmC1 ARG 24 HD3 0.05 0.00 0.02 -0.04 3.22 3.25 1scmC1 ASP 25 H -0.05 0.28 0.25 -0.55 8.40 8.33 1scmC1 ASP 25 HA -0.01 0.10 0.40 -0.75 4.63 4.36 1scmC1 ASP 25 HB2 0.00 -0.06 0.21 -0.04 2.71 2.83 1scmC1 ASP 25 HB3 -0.02 0.04 0.06 -0.04 2.70 2.73 1scmC1 GLY 26 H 0.01 0.10 0.05 -0.55 8.43 8.04 1scmC1 GLY 26 HA2 0.11 -0.02 0.30 -0.51 4.01 3.90 1scmC1 GLY 26 HA3 0.08 0.04 0.23 -0.51 4.01 3.85 1scmC1 ALA 27 H -0.00 0.19 -0.38 -0.55 8.40 7.66 1scmC1 ALA 27 HA 0.28 0.11 0.80 -0.75 4.34 4.77 1scmC1 ALA 27 HB3 0.08 0.01 -0.24 -0.04 1.41 1.23 1scmC1 VAL 28 H 0.04 0.53 0.16 -0.55 8.24 8.42 1scmC1 VAL 28 HA -0.07 0.31 0.90 -0.75 4.13 4.51 1scmC1 VAL 28 HB -0.10 0.04 -0.12 -0.04 2.12 1.89 1scmC1 VAL 28 HG13 -1.18 0.00 -0.27 -0.04 0.97 -0.52 1scmC1 VAL 28 HG23 -0.25 0.02 -0.17 -0.04 0.95 0.51 1scmC1 ASP 29 H 0.08 0.24 0.10 -0.55 8.40 8.28 1scmC1 ASP 29 HA 0.12 0.06 0.55 -0.75 4.63 4.61 1scmC1 ASP 29 HB2 0.11 0.16 0.20 -0.04 2.71 3.14 1scmC1 ASP 29 HB3 0.18 -0.10 0.13 -0.04 2.70 2.87 1scmC1 ALA 30 H 0.15 0.48 0.28 -0.55 8.40 8.76 1scmC1 ALA 30 HA 0.17 0.16 0.45 -0.75 4.34 4.38 1scmC1 ALA 30 HB3 0.09 0.02 0.05 -0.04 1.41 1.52 1scmC1 PHE 31 H 0.25 0.07 -0.38 -0.55 8.34 7.73 1scmC1 PHE 31 HA 0.00 0.17 0.46 -0.75 4.62 4.50 1scmC1 PHE 31 HB2 0.02 0.04 0.14 -0.04 3.15 3.30 1scmC1 PHE 31 HB3 0.03 0.00 0.02 -0.04 3.06 3.07 1scmC1 PHE 31 HD2 0.01 0.05 -0.14 -0.04 7.28 7.16 1scmC1 PHE 31 HE2 -0.01 0.03 -0.16 -0.04 7.38 7.20 1scmC1 PHE 31 HZ -0.02 0.05 -0.10 -0.04 7.32 7.21 1scmC1 LYS 32 H 0.12 0.56 -0.27 -0.55 8.42 8.27 1scmC1 LYS 32 HA -0.18 0.13 0.75 -0.75 4.32 4.26 1scmC1 LYS 32 HB2 0.07 0.18 0.02 -0.04 1.87 2.10 1scmC1 LYS 32 HB3 -0.18 -0.02 0.08 -0.04 1.79 1.62 1scmC1 LYS 32 HG2 0.22 -0.09 -0.09 -0.04 1.46 1.46 1scmC1 LYS 32 HG3 0.27 0.07 -0.03 -0.04 1.46 1.73 1scmC1 LYS 32 HD2 0.09 -0.02 0.00 -0.04 1.69 1.72 1scmC1 LYS 32 HD3 -0.01 0.04 -0.17 -0.04 1.68 1.50 1scmC1 LYS 32 HE2 0.24 -0.01 -0.06 -0.04 2.99 3.11 1scmC1 LYS 32 HE3 0.22 0.04 -0.03 -0.04 2.99 3.18 1scmC1 LEU 33 H -0.01 0.37 -0.36 -0.55 8.37 7.82 1scmC1 LEU 33 HA 0.11 0.04 0.27 -0.75 4.35 4.02 1scmC1 LEU 33 HB2 -0.23 -0.03 0.11 -0.04 1.64 1.45 1scmC1 LEU 33 HB3 -0.14 0.16 0.12 -0.04 1.64 1.74 1scmC1 LEU 33 HG -0.63 -0.08 -0.04 -0.04 1.64 0.85 1scmC1 LEU 33 HD13 -0.38 0.06 0.05 -0.04 0.93 0.62 1scmC1 LEU 33 HD23 -0.17 0.00 -0.26 -0.04 0.89 0.42 1scmC1 GLY 34 H -0.15 0.16 -0.43 -0.55 8.43 7.46 1scmC1 GLY 34 HA2 -0.09 0.07 0.33 -0.51 4.01 3.82 1scmC1 GLY 34 HA3 -0.12 0.07 0.28 -0.51 4.01 3.73 1scmC1 ASP 35 H -0.17 0.11 -0.19 -0.55 8.40 7.61 1scmC1 ASP 35 HA -0.05 0.03 0.21 -0.75 4.63 4.06 1scmC1 ASP 35 HB2 -0.26 0.12 0.08 -0.04 2.71 2.61 1scmC1 ASP 35 HB3 0.01 0.03 0.05 -0.04 2.70 2.75 1scmC1 VAL 36 H -0.23 0.34 -0.48 -0.55 8.24 7.32 1scmC1 VAL 36 HA -0.33 0.05 0.40 -0.75 4.13 3.50 1scmC1 VAL 36 HB 0.19 0.10 0.04 -0.04 2.12 2.41 1scmC1 VAL 36 HG13 0.23 -0.02 -0.26 -0.04 0.97 0.88 1scmC1 VAL 36 HG23 -0.32 0.05 -0.09 -0.04 0.95 0.55 1scmC1 CYS 37 H -0.01 0.46 -0.11 -0.55 8.50 8.29 1scmC1 CYS 37 HA 0.05 0.01 0.43 -0.75 4.58 4.32 1scmC1 CYS 37 HB2 0.04 0.14 0.16 -0.04 2.97 3.26 1scmC1 CYS 37 HB3 0.17 -0.06 -0.02 -0.04 2.97 3.02 1scmC1 ARG 38 H 0.02 0.36 -0.11 -0.55 8.46 8.17 1scmC1 ARG 38 HA 0.06 0.18 0.52 -0.75 4.34 4.34 1scmC1 ARG 38 HB2 0.03 0.09 0.10 -0.04 1.90 2.08 1scmC1 ARG 38 HB3 0.04 -0.01 0.04 -0.04 1.80 1.84 1scmC1 ARG 38 HG2 0.03 0.16 0.15 -0.04 1.67 1.97 1scmC1 ARG 38 HG3 0.01 -0.01 0.04 -0.04 1.67 1.67 1scmC1 ARG 38 HD2 -0.02 -0.10 -0.17 -0.04 3.22 2.89 1scmC1 ARG 38 HD3 0.01 0.02 -0.01 -0.04 3.22 3.20 1scmC1 CYS 39 H 0.08 0.38 -0.28 -0.55 8.50 8.13 1scmC1 CYS 39 HA 0.09 0.02 0.40 -0.75 4.58 4.34 1scmC1 CYS 39 HB2 0.16 0.14 0.08 -0.04 2.97 3.31 1scmC1 CYS 39 HB3 0.14 -0.08 0.14 -0.04 2.97 3.13 1scmC1 LEU 40 H 0.07 0.45 -0.55 -0.55 8.37 7.78 1scmC1 LEU 40 HA 0.05 0.10 0.78 -0.75 4.35 4.53 1scmC1 LEU 40 HB2 -0.01 0.15 0.14 -0.04 1.64 1.88 1scmC1 LEU 40 HB3 0.08 -0.07 0.02 -0.04 1.64 1.62 1scmC1 LEU 40 HG -0.02 0.04 -0.11 -0.04 1.64 1.51 1scmC1 LEU 40 HD13 -0.46 -0.03 -0.05 -0.04 0.93 0.35 1scmC1 LEU 40 HD23 -0.03 -0.04 -0.07 -0.04 0.89 0.71 1scmC1 GLY 41 H 0.08 0.39 -0.01 -0.55 8.43 8.34 1scmC1 GLY 41 HA2 0.06 0.03 0.27 -0.51 4.01 3.86 1scmC1 GLY 41 HA3 0.08 0.12 0.76 -0.51 4.01 4.46 1scmC1 ILE 42 H 0.09 0.21 0.11 -0.55 8.25 8.10 1scmC1 ILE 42 HA 0.05 0.16 0.69 -0.75 4.18 4.33 1scmC1 ILE 42 HB 0.15 0.00 -0.21 -0.04 1.89 1.79 1scmC1 ILE 42 HG12 0.03 0.11 -0.06 -0.04 1.49 1.53 1scmC1 ILE 42 HG13 0.11 0.06 -0.78 -0.04 1.21 0.57 1scmC1 ILE 42 HG23 0.04 -0.02 -0.28 -0.04 0.93 0.63 1scmC1 ILE 42 HD13 0.08 -0.03 -0.17 -0.04 0.88 0.72 1scmC1 ASN 43 H 0.03 0.23 0.01 -0.55 8.53 8.26 1scmC1 ASN 43 HA 0.03 0.13 0.81 -0.75 4.76 4.97 1scmC1 ASN 43 HB2 0.05 -0.01 0.11 -0.04 2.88 2.98 1scmC1 ASN 43 HB3 0.04 0.00 0.01 -0.04 2.79 2.80 1scmC1 ASN 43 HD21 0.05 0.08 -0.18 -0.04 7.03 6.95 1scmC1 ASN 43 HD22 0.05 -0.03 -0.08 -0.04 7.74 7.64 1scmC1 PRO 44 HA 0.02 0.26 0.82 -0.51 4.44 5.03 1scmC1 PRO 44 HB2 0.00 -0.29 0.07 -0.04 2.28 2.03 1scmC1 PRO 44 HB3 0.01 0.15 -0.04 -0.04 2.02 2.09 1scmC1 PRO 44 HG2 -0.01 0.05 -0.05 -0.04 2.03 1.98 1scmC1 PRO 44 HG3 0.01 0.12 -0.35 -0.04 2.03 1.77 1scmC1 PRO 44 HD2 -0.01 0.02 0.18 -0.04 3.68 3.83 1scmC1 PRO 44 HD3 0.01 0.23 0.01 -0.04 3.65 3.87 1scmC1 ARG 45 H -0.01 0.12 0.13 -0.55 8.46 8.14 1scmC1 ARG 45 HA -0.03 0.03 0.38 -0.75 4.34 3.96 1scmC1 ARG 45 HB2 -0.01 0.05 -0.10 -0.04 1.90 1.81 1scmC1 ARG 45 HB3 0.01 0.05 0.30 -0.04 1.80 2.11 1scmC1 ARG 45 HG2 0.00 0.03 -0.08 -0.04 1.67 1.59 1scmC1 ARG 45 HG3 -0.02 -0.03 -0.34 -0.04 1.67 1.24 1scmC1 ARG 45 HD2 -0.01 0.11 -0.02 -0.04 3.22 3.26 1scmC1 ARG 45 HD3 -0.02 0.02 -0.04 -0.04 3.22 3.14 1scmC1 ASN 46 H 0.03 0.32 0.22 -0.55 8.53 8.56 1scmC1 ASN 46 HA 0.06 0.10 0.53 -0.75 4.76 4.69 1scmC1 ASN 46 HB2 0.07 0.04 0.20 -0.04 2.88 3.15 1scmC1 ASN 46 HB3 0.09 -0.01 0.15 -0.04 2.79 2.98 1scmC1 ASN 46 HD21 0.06 0.01 0.01 -0.04 7.03 7.07 1scmC1 ASN 46 HD22 0.06 0.01 0.03 -0.04 7.74 7.80 1scmC1 GLU 47 H 0.06 0.13 -0.31 -0.55 8.60 7.94 1scmC1 GLU 47 HA 0.20 0.12 0.17 -0.75 4.29 4.03 1scmC1 GLU 47 HB2 0.03 -0.13 -0.03 -0.04 2.09 1.92 1scmC1 GLU 47 HB3 0.04 0.13 -0.04 -0.04 1.99 2.08 1scmC1 GLU 47 HG2 0.07 0.04 -0.00 -0.04 2.34 2.40 1scmC1 GLU 47 HG3 0.06 -0.05 0.01 -0.04 2.34 2.31 1scmC1 ASP 48 H -0.02 -0.03 -0.16 -0.55 8.40 7.64 1scmC1 ASP 48 HA -0.05 0.12 0.30 -0.75 4.63 4.26 1scmC1 ASP 48 HB2 -0.10 0.08 -0.20 -0.04 2.71 2.44 1scmC1 ASP 48 HB3 -0.08 0.06 -0.02 -0.04 2.70 2.62 1scmC1 VAL 49 H -0.15 0.41 -0.35 -0.55 8.24 7.60 1scmC1 VAL 49 HA -0.23 -0.00 0.41 -0.75 4.13 3.56 1scmC1 VAL 49 HB -0.33 0.23 0.18 -0.04 2.12 2.15 1scmC1 VAL 49 HG13 -0.73 -0.02 -0.01 -0.04 0.97 0.16 1scmC1 VAL 49 HG23 -0.13 -0.01 0.04 -0.04 0.95 0.81 1scmC1 PHE 50 H -0.12 0.35 -0.51 -0.55 8.34 7.51 1scmC1 PHE 50 HA -0.01 0.12 0.73 -0.75 4.62 4.70 1scmC1 PHE 50 HB2 -0.02 0.10 0.12 -0.04 3.15 3.31 1scmC1 PHE 50 HB3 -0.02 -0.04 0.05 -0.04 3.06 3.01 1scmC1 PHE 50 HD2 -0.01 0.01 -0.07 -0.04 7.28 7.17 1scmC1 PHE 50 HE2 -0.00 -0.05 -0.02 -0.04 7.38 7.26 1scmC1 PHE 50 HZ -0.00 -0.03 -0.02 -0.04 7.32 7.22 1scmC1 ALA 51 H 0.00 0.27 -0.02 -0.55 8.40 8.12 1scmC1 ALA 51 HA 0.01 0.09 0.69 -0.75 4.34 4.37 1scmC1 ALA 51 HB3 -0.05 -0.03 0.09 -0.04 1.41 1.38 1scmC1 VAL 52 H -0.07 0.03 -1.21 -0.55 8.24 6.44 1scmC1 VAL 52 HA -0.10 0.01 0.37 -0.75 4.13 3.65 1scmC1 VAL 52 HB -0.02 0.13 -0.52 -0.04 2.12 1.66 1scmC1 VAL 52 HG13 -0.01 -0.05 -0.06 -0.04 0.97 0.80 1scmC1 VAL 52 HG23 -0.01 0.00 -0.01 -0.04 0.95 0.89 1scmC1 GLY 53 H -0.08 0.28 0.08 -0.55 8.43 8.17 1scmC1 GLY 53 HA2 -0.01 -0.03 0.30 -0.51 4.01 3.77 1scmC1 GLY 53 HA3 -0.05 0.09 0.30 -0.51 4.01 3.83 1scmC1 GLY 54 H 0.10 -0.03 -0.09 -0.55 8.43 7.87 1scmC1 GLY 54 HA2 0.07 -0.01 0.38 -0.51 4.01 3.95 1scmC1 GLY 54 HA3 0.19 0.17 0.37 -0.51 4.01 4.23 1scmC1 THR 55 H 0.07 0.11 0.21 -0.55 8.28 8.12 1scmC1 THR 55 HA 0.07 0.33 0.49 -0.75 4.39 4.53 1scmC1 THR 55 HB -0.01 0.03 0.10 -0.04 4.32 4.39 1scmC1 THR 55 HG23 0.03 -0.01 0.01 -0.04 1.22 1.21 1scmC1 HIS 56 H 0.17 -0.34 -0.21 -0.55 8.41 7.48 1scmC1 HIS 56 HA 0.08 0.13 0.52 -0.75 4.63 4.61 1scmC1 HIS 56 HB2 0.02 0.22 -0.24 -0.04 3.26 3.23 1scmC1 HIS 56 HB3 0.00 -0.07 -0.19 -0.04 3.20 2.90 1scmC1 HIS 56 HD2 -0.02 -0.03 -0.08 -0.04 6.97 6.80 1scmC1 HIS 56 HE1 0.00 -0.00 0.03 -0.04 7.75 7.74 1scmC1 LYS 57 H 0.05 -0.15 -0.11 -0.55 8.42 7.65 1scmC1 LYS 57 HA -0.55 0.20 0.88 -0.75 4.32 4.09 1scmC1 LYS 57 HB2 -0.06 -0.11 -0.14 -0.04 1.87 1.52 1scmC1 LYS 57 HB3 -0.16 0.05 -0.28 -0.04 1.79 1.37 1scmC1 LYS 57 HG2 -0.23 0.04 0.08 -0.04 1.46 1.30 1scmC1 LYS 57 HG3 -0.25 0.14 -0.20 -0.04 1.46 1.11 1scmC1 LYS 57 HD2 -0.01 -0.07 -0.10 -0.04 1.69 1.47 1scmC1 LYS 57 HD3 -0.07 0.05 -0.05 -0.04 1.68 1.56 1scmC1 LYS 57 HE2 -0.07 0.03 -0.01 -0.04 2.99 2.90 1scmC1 LYS 57 HE3 0.03 0.00 -0.04 -0.04 2.99 2.94 1scmC1 MET 58 H -0.65 0.27 0.18 -0.55 8.47 7.72 1scmC1 MET 58 HA -0.30 -0.01 0.62 -0.75 4.52 4.07 1scmC1 MET 58 HB2 -0.45 0.03 0.20 -0.04 2.15 1.88 1scmC1 MET 58 HB3 -0.17 0.08 0.04 -0.04 2.03 1.93 1scmC1 MET 58 HG2 -0.26 0.00 0.01 -0.04 2.63 2.34 1scmC1 MET 58 HG3 -0.04 0.07 0.03 -0.04 2.56 2.58 1scmC1 MET 58 HE3 0.17 0.03 -0.00 -0.04 2.10 2.25 1scmC1 GLY 59 H -0.02 0.10 0.10 -0.55 8.43 8.06 1scmC1 GLY 59 HA2 -0.02 0.05 0.28 -0.51 4.01 3.82 1scmC1 GLY 59 HA3 -0.05 0.28 0.95 -0.51 4.01 4.68 1scmC1 GLU 60 H -0.02 0.09 -0.14 -0.55 8.60 7.99 1scmC1 GLU 60 HA 0.01 0.15 0.41 -0.75 4.29 4.10 1scmC1 GLU 60 HB2 0.02 0.05 -0.04 -0.04 2.09 2.08 1scmC1 GLU 60 HB3 0.01 0.05 0.06 -0.04 1.99 2.06 1scmC1 GLU 60 HG2 0.01 0.04 0.11 -0.04 2.34 2.46 1scmC1 GLU 60 HG3 0.04 -0.07 0.13 -0.04 2.34 2.40 1scmC1 LYS 61 H 0.05 0.02 0.15 -0.55 8.42 8.08 1scmC1 LYS 61 HA 0.05 0.30 0.90 -0.75 4.32 4.81 1scmC1 LYS 61 HB2 0.05 -0.09 0.03 -0.04 1.87 1.82 1scmC1 LYS 61 HB3 0.06 -0.01 -0.08 -0.04 1.79 1.72 1scmC1 LYS 61 HG2 0.03 0.08 -0.01 -0.04 1.46 1.52 1scmC1 LYS 61 HG3 0.03 0.02 -0.04 -0.04 1.46 1.43 1scmC1 LYS 61 HD2 0.04 0.03 -0.01 -0.04 1.69 1.71 1scmC1 LYS 61 HD3 0.06 -0.02 -0.06 -0.04 1.68 1.62 1scmC1 LYS 61 HE2 0.05 -0.12 0.15 -0.04 2.99 3.03 1scmC1 LYS 61 HE3 0.04 0.03 0.06 -0.04 2.99 3.08 1scmC1 SER 62 H 0.08 0.36 0.10 -0.55 8.46 8.45 1scmC1 SER 62 HA 0.13 -0.11 0.67 -0.75 4.49 4.42 1scmC1 SER 62 HB2 0.06 0.05 -0.03 -0.04 3.95 4.00 1scmC1 SER 62 HB3 0.08 0.08 -0.26 -0.04 3.93 3.78 1scmC1 LEU 63 H 0.25 0.60 0.11 -0.55 8.37 8.78 1scmC1 LEU 63 HA 0.17 0.23 0.89 -0.75 4.35 4.88 1scmC1 LEU 63 HB2 0.64 0.05 0.09 -0.04 1.64 2.37 1scmC1 LEU 63 HB3 0.37 0.04 -0.07 -0.04 1.64 1.95 1scmC1 LEU 63 HG 0.16 -0.25 -0.24 -0.04 1.64 1.27 1scmC1 LEU 63 HD13 0.04 0.03 -0.03 -0.04 0.93 0.93 1scmC1 LEU 63 HD23 0.09 0.04 -0.08 -0.04 0.89 0.90 1scmC1 PRO 64 HA 0.31 0.26 0.76 -0.51 4.44 5.26 1scmC1 PRO 64 HB2 0.10 -0.12 0.22 -0.04 2.28 2.44 1scmC1 PRO 64 HB3 0.12 0.16 0.17 -0.04 2.02 2.43 1scmC1 PRO 64 HG2 0.06 -0.21 -0.01 -0.04 2.03 1.83 1scmC1 PRO 64 HG3 0.07 0.11 0.10 -0.04 2.03 2.26 1scmC1 PRO 64 HD2 0.12 0.07 0.25 -0.04 3.68 4.08 1scmC1 PRO 64 HD3 0.11 0.29 0.25 -0.04 3.65 4.25 1scmC1 PHE 65 H 0.07 0.22 0.20 -0.55 8.34 8.27 1scmC1 PHE 65 HA -0.99 0.12 0.09 -0.75 4.62 3.09 1scmC1 PHE 65 HB2 -0.37 0.07 0.12 -0.04 3.15 2.93 1scmC1 PHE 65 HB3 -0.17 -0.01 0.15 -0.04 3.06 2.99 1scmC1 PHE 65 HD2 -0.64 0.02 -0.09 -0.04 7.28 6.53 1scmC1 PHE 65 HE2 -0.10 0.01 -0.21 -0.04 7.38 7.04 1scmC1 PHE 65 HZ -0.05 0.03 0.02 -0.04 7.32 7.28 1scmC1 GLU 66 H -0.00 0.10 0.01 -0.55 8.60 8.16 1scmC1 GLU 66 HA -0.15 0.07 0.37 -0.75 4.29 3.83 1scmC1 GLU 66 HB2 -0.00 0.05 -0.03 -0.04 2.09 2.07 1scmC1 GLU 66 HB3 0.00 0.06 0.09 -0.04 1.99 2.10 1scmC1 GLU 66 HG2 0.05 0.07 0.05 -0.04 2.34 2.47 1scmC1 GLU 66 HG3 0.10 -0.07 0.11 -0.04 2.34 2.44 1scmC1 GLU 67 H -0.03 0.10 -0.32 -0.55 8.60 7.80 1scmC1 GLU 67 HA -0.03 0.14 0.63 -0.75 4.29 4.28 1scmC1 GLU 67 HB2 0.09 0.06 0.03 -0.04 2.09 2.23 1scmC1 GLU 67 HB3 0.04 0.06 0.06 -0.04 1.99 2.11 1scmC1 GLU 67 HG2 0.01 0.05 -0.00 -0.04 2.34 2.36 1scmC1 GLU 67 HG3 0.02 -0.12 -0.02 -0.04 2.34 2.18 1scmC1 PHE 68 H -0.02 0.33 -0.20 -0.55 8.34 7.90 1scmC1 PHE 68 HA -0.09 0.11 0.66 -0.75 4.62 4.55 1scmC1 PHE 68 HB2 -0.56 0.14 0.12 -0.04 3.15 2.81 1scmC1 PHE 68 HB3 -0.32 -0.06 -0.13 -0.04 3.06 2.51 1scmC1 PHE 68 HD2 0.03 -0.01 -0.13 -0.04 7.28 7.13 1scmC1 PHE 68 HE2 0.09 -0.01 -0.06 -0.04 7.38 7.36 1scmC1 PHE 68 HZ 0.04 -0.04 -0.19 -0.04 7.32 7.08 1scmC1 LEU 69 H -0.35 0.35 -0.07 -0.55 8.37 7.76 1scmC1 LEU 69 HA -0.12 -0.04 0.39 -0.75 4.35 3.82 1scmC1 LEU 69 HB2 -0.42 0.05 0.20 -0.04 1.64 1.42 1scmC1 LEU 69 HB3 -0.12 0.16 0.12 -0.04 1.64 1.76 1scmC1 LEU 69 HG -0.04 -0.05 0.04 -0.04 1.64 1.56 1scmC1 LEU 69 HD13 0.01 0.01 -0.01 -0.04 0.93 0.90 1scmC1 LEU 69 HD23 0.04 -0.03 0.10 -0.04 0.89 0.96 1scmC1 PRO 70 HA -0.02 0.08 0.63 -0.51 4.44 4.62 1scmC1 PRO 70 HB2 -0.04 0.08 -0.04 -0.04 2.28 2.25 1scmC1 PRO 70 HB3 -0.03 0.02 0.07 -0.04 2.02 2.04 1scmC1 PRO 70 HG2 -0.03 0.04 0.05 -0.04 2.03 2.05 1scmC1 PRO 70 HG3 -0.03 -0.00 -0.02 -0.04 2.03 1.94 1scmC1 PRO 70 HD2 -0.06 0.25 -0.09 -0.04 3.68 3.73 1scmC1 PRO 70 HD3 -0.09 0.38 0.09 -0.04 3.65 4.00 1scmC1 ALA 71 H -0.08 0.30 -0.28 -0.55 8.40 7.80 1scmC1 ALA 71 HA -0.07 0.08 0.44 -0.75 4.34 4.03 1scmC1 ALA 71 HB3 -0.20 0.05 0.10 -0.04 1.41 1.33 1scmC1 TYR 72 H 0.05 0.61 -0.05 -0.55 8.29 8.34 1scmC1 TYR 72 HA -0.05 0.06 0.57 -0.75 4.56 4.38 1scmC1 TYR 72 HB2 -0.01 0.03 0.07 -0.04 3.06 3.11 1scmC1 TYR 72 HB3 -0.03 0.08 0.13 -0.04 2.98 3.11 1scmC1 TYR 72 HD2 0.01 -0.01 -0.01 -0.04 7.15 7.10 1scmC1 TYR 72 HE2 0.03 -0.05 -0.10 -0.04 6.85 6.69 1scmC1 GLU 73 H 0.00 0.33 -0.18 -0.55 8.60 8.20 1scmC1 GLU 73 HA -0.24 -0.03 0.24 -0.75 4.29 3.51 1scmC1 GLU 73 HB2 -0.04 0.14 0.20 -0.04 2.09 2.34 1scmC1 GLU 73 HB3 -0.06 -0.00 -0.01 -0.04 1.99 1.88 1scmC1 GLU 73 HG2 -0.03 -0.07 0.08 -0.04 2.34 2.28 1scmC1 GLU 73 HG3 0.02 0.18 0.20 -0.04 2.34 2.71 1scmC1 GLY 74 H -0.07 0.39 -0.38 -0.55 8.43 7.83 1scmC1 GLY 74 HA2 -0.05 0.06 0.47 -0.51 4.01 3.97 1scmC1 GLY 74 HA3 -0.04 0.04 0.24 -0.51 4.01 3.74 1scmC1 LEU 75 H -0.09 0.47 -0.23 -0.55 8.37 7.98 1scmC1 LEU 75 HA -0.03 0.04 0.59 -0.75 4.35 4.19 1scmC1 LEU 75 HB2 -0.04 0.10 0.05 -0.04 1.64 1.70 1scmC1 LEU 75 HB3 -0.02 -0.15 -0.08 -0.04 1.64 1.36 1scmC1 LEU 75 HG -0.04 0.30 0.07 -0.04 1.64 1.93 1scmC1 LEU 75 HD13 0.02 -0.04 -0.04 -0.04 0.93 0.83 1scmC1 LEU 75 HD23 -0.02 -0.05 -0.15 -0.04 0.89 0.63 1scmC1 MET 76 H -0.22 0.41 -0.27 -0.55 8.47 7.85 1scmC1 MET 76 HA -0.16 -0.03 0.07 -0.75 4.52 3.64 1scmC1 MET 76 HB2 -0.56 0.10 -0.04 -0.04 2.15 1.60 1scmC1 MET 76 HB3 -0.22 0.10 0.04 -0.04 2.03 1.91 1scmC1 MET 76 HG2 -0.15 0.02 -0.09 -0.04 2.63 2.37 1scmC1 MET 76 HG3 -0.37 -0.03 -0.06 -0.04 2.56 2.06 1scmC1 MET 76 HE3 -0.11 0.05 -0.03 -0.04 2.10 1.97 1scmC1 ASP 77 H -0.08 0.21 -0.45 -0.55 8.40 7.53 1scmC1 ASP 77 HA -0.04 0.15 0.86 -0.75 4.63 4.85 1scmC1 ASP 77 HB2 -0.05 0.01 0.11 -0.04 2.71 2.74 1scmC1 ASP 77 HB3 -0.03 -0.01 0.17 -0.04 2.70 2.79 1scmC1 CYS 78 H -0.03 0.27 -0.30 -0.55 8.50 7.89 1scmC1 CYS 78 HA -0.01 0.12 0.73 -0.75 4.58 4.67 1scmC1 CYS 78 HB2 0.00 -0.15 0.17 -0.04 2.97 2.95 1scmC1 CYS 78 HB3 -0.02 0.15 0.10 -0.04 2.97 3.17 1scmC1 GLU 79 H 0.01 0.14 0.13 -0.55 8.60 8.34 1scmC1 GLU 79 HA 0.00 0.19 1.11 -0.75 4.29 4.84 1scmC1 GLU 79 HB2 0.01 -0.04 -0.05 -0.04 2.09 1.96 1scmC1 GLU 79 HB3 0.02 -0.06 0.07 -0.04 1.99 1.98 1scmC1 GLU 79 HG2 0.00 0.09 -0.05 -0.04 2.34 2.35 1scmC1 GLU 79 HG3 -0.00 0.12 0.16 -0.04 2.34 2.58 1scmC1 GLN 80 H 0.01 0.31 0.18 -0.55 8.47 8.42 1scmC1 GLN 80 HA 0.06 0.08 0.66 -0.75 4.36 4.41 1scmC1 GLN 80 HB2 0.02 0.01 0.13 -0.04 2.15 2.27 1scmC1 GLN 80 HB3 0.04 0.08 0.12 -0.04 2.02 2.22 1scmC1 GLN 80 HG2 0.05 -0.01 0.11 -0.04 2.40 2.52 1scmC1 GLN 80 HG3 0.03 0.09 -0.13 -0.04 2.39 2.34 1scmC1 GLN 80 HE21 0.04 0.15 0.07 -0.04 6.97 7.18 1scmC1 GLN 80 HE22 0.04 -0.01 0.03 -0.04 7.69 7.71 1scmC1 GLY 81 H 0.08 0.13 0.10 -0.55 8.43 8.19 1scmC1 GLY 81 HA2 -0.09 0.11 0.69 -0.51 4.01 4.21 1scmC1 GLY 81 HA3 -0.15 -0.01 0.33 -0.51 4.01 3.67 1scmC1 THR 82 H -0.41 0.04 0.19 -0.55 8.28 7.55 1scmC1 THR 82 HA -0.19 0.38 0.93 -0.75 4.39 4.76 1scmC1 THR 82 HB -0.04 -0.10 0.15 -0.04 4.32 4.29 1scmC1 THR 82 HG23 -0.05 0.07 -0.11 -0.04 1.22 1.09 1scmC1 PHE 83 H 0.09 0.25 0.16 -0.55 8.34 8.29 1scmC1 PHE 83 HA 0.03 0.14 0.36 -0.75 4.62 4.39 1scmC1 PHE 83 HB2 0.00 0.10 0.13 -0.04 3.15 3.34 1scmC1 PHE 83 HB3 -0.00 -0.01 0.09 -0.04 3.06 3.10 1scmC1 PHE 83 HD2 0.06 0.03 -0.10 -0.04 7.28 7.23 1scmC1 PHE 83 HE2 0.04 0.02 -0.02 -0.04 7.38 7.38 1scmC1 PHE 83 HZ 0.03 -0.02 -0.01 -0.04 7.32 7.29 1scmC1 ALA 84 H 0.06 0.11 -0.12 -0.55 8.40 7.89 1scmC1 ALA 84 HA 0.04 0.12 0.29 -0.75 4.34 4.04 1scmC1 ALA 84 HB3 0.02 0.03 0.04 -0.04 1.41 1.47 1scmC1 ASP 85 H -0.13 0.08 -0.31 -0.55 8.40 7.49 1scmC1 ASP 85 HA -0.01 0.09 0.31 -0.75 4.63 4.26 1scmC1 ASP 85 HB2 -0.22 0.10 0.13 -0.04 2.71 2.68 1scmC1 ASP 85 HB3 -0.00 0.06 0.06 -0.04 2.70 2.78 1scmC1 TYR 86 H -0.11 0.41 -0.15 -0.55 8.29 7.90 1scmC1 TYR 86 HA 0.10 0.03 0.29 -0.75 4.56 4.23 1scmC1 TYR 86 HB2 -0.17 0.11 0.17 -0.04 3.06 3.13 1scmC1 TYR 86 HB3 -0.00 -0.01 0.03 -0.04 2.98 2.96 1scmC1 TYR 86 HD2 0.03 -0.06 -0.12 -0.04 7.15 6.96 1scmC1 TYR 86 HE2 0.03 0.04 -0.09 -0.04 6.85 6.78 1scmC1 MET 87 H -0.07 0.44 -0.29 -0.55 8.47 8.01 1scmC1 MET 87 HA 0.13 0.06 0.46 -0.75 4.52 4.42 1scmC1 MET 87 HB2 -0.10 0.08 0.07 -0.04 2.15 2.16 1scmC1 MET 87 HB3 0.04 -0.04 -0.02 -0.04 2.03 1.97 1scmC1 MET 87 HG2 -0.72 -0.01 -0.05 -0.04 2.63 1.81 1scmC1 MET 87 HG3 -0.92 -0.03 -0.04 -0.04 2.56 1.53 1scmC1 MET 87 HE3 0.15 -0.00 -0.05 -0.04 2.10 2.15 1scmC1 GLU 88 H 0.03 0.49 -0.06 -0.55 8.60 8.51 1scmC1 GLU 88 HA 0.01 0.06 0.54 -0.75 4.29 4.15 1scmC1 GLU 88 HB2 -0.01 -0.03 0.11 -0.04 2.09 2.12 1scmC1 GLU 88 HB3 0.01 0.01 0.11 -0.04 1.99 2.08 1scmC1 GLU 88 HG2 0.00 0.03 0.13 -0.04 2.34 2.46 1scmC1 GLU 88 HG3 -0.01 0.01 -0.07 -0.04 2.34 2.23 1scmC1 ALA 89 H 0.05 0.64 -0.07 -0.55 8.40 8.47 1scmC1 ALA 89 HA -0.06 0.01 0.38 -0.75 4.34 3.92 1scmC1 ALA 89 HB3 -0.01 0.01 0.07 -0.04 1.41 1.44 1scmC1 PHE 90 H 0.19 0.64 -0.05 -0.55 8.34 8.57 1scmC1 PHE 90 HA 0.18 0.01 0.44 -0.75 4.62 4.49 1scmC1 PHE 90 HB2 -0.14 0.22 0.12 -0.04 3.15 3.31 1scmC1 PHE 90 HB3 -0.77 -0.12 0.03 -0.04 3.06 2.16 1scmC1 PHE 90 HD2 -0.04 0.12 0.06 -0.04 7.28 7.39 1scmC1 PHE 90 HE2 -0.09 -0.01 -0.04 -0.04 7.38 7.20 1scmC1 PHE 90 HZ 0.02 0.03 -0.07 -0.04 7.32 7.26 1scmC1 LYS 91 H -0.06 0.28 -0.89 -0.55 8.42 7.19 1scmC1 LYS 91 HA -0.11 0.01 0.47 -0.75 4.32 3.93 1scmC1 LYS 91 HB2 0.00 0.04 0.14 -0.04 1.87 2.01 1scmC1 LYS 91 HB3 -0.07 -0.04 0.17 -0.04 1.79 1.82 1scmC1 LYS 91 HG2 0.05 -0.06 -0.02 -0.04 1.46 1.40 1scmC1 LYS 91 HG3 0.01 -0.03 -0.02 -0.04 1.46 1.38 1scmC1 LYS 91 HD2 -0.04 -0.02 -0.16 -0.04 1.69 1.43 1scmC1 LYS 91 HD3 -0.04 -0.05 -0.62 -0.04 1.68 0.93 1scmC1 LYS 91 HE2 0.04 -0.07 -0.04 -0.04 2.99 2.88 1scmC1 LYS 91 HE3 0.01 -0.05 -0.04 -0.04 2.99 2.87 1scmC1 THR 92 H -0.20 0.27 0.04 -0.55 8.28 7.84 1scmC1 THR 92 HA -0.27 0.01 0.38 -0.75 4.39 3.75 1scmC1 THR 92 HB -1.16 0.16 0.05 -0.04 4.32 3.33 1scmC1 THR 92 HG23 -0.98 -0.02 -0.07 -0.04 1.22 0.10 1scmC1 PHE 93 H -0.25 0.20 -0.55 -0.55 8.34 7.19 1scmC1 PHE 93 HA -0.00 0.04 0.46 -0.75 4.62 4.37 1scmC1 PHE 93 HB2 -0.00 0.08 0.03 -0.04 3.15 3.21 1scmC1 PHE 93 HB3 0.02 -0.12 0.13 -0.04 3.06 3.05 1scmC1 PHE 93 HD2 -0.10 0.00 -0.04 -0.04 7.28 7.10 1scmC1 PHE 93 HE2 -0.21 0.01 -0.10 -0.04 7.38 7.04 1scmC1 PHE 93 HZ -0.14 -0.02 -0.04 -0.04 7.32 7.09 1scmC1 ASP 94 H 0.01 0.75 -0.25 -0.55 8.40 8.36 1scmC1 ASP 94 HA 0.18 0.16 0.78 -0.75 4.63 4.99 1scmC1 ASP 94 HB2 0.17 0.12 0.09 -0.04 2.71 3.05 1scmC1 ASP 94 HB3 0.10 0.01 0.17 -0.04 2.70 2.94 1scmC1 ARG 95 H 0.10 0.29 0.10 -0.55 8.46 8.39 1scmC1 ARG 95 HA 0.04 0.12 0.45 -0.75 4.34 4.20 1scmC1 ARG 95 HB2 0.07 -0.10 0.20 -0.04 1.90 2.03 1scmC1 ARG 95 HB3 0.05 0.01 0.06 -0.04 1.80 1.88 1scmC1 ARG 95 HG2 0.05 0.02 0.05 -0.04 1.67 1.75 1scmC1 ARG 95 HG3 0.08 0.09 0.04 -0.04 1.67 1.84 1scmC1 ARG 95 HD2 0.05 -0.02 0.06 -0.04 3.22 3.27 1scmC1 ARG 95 HD3 0.06 -0.00 0.05 -0.04 3.22 3.29 1scmC1 GLU 96 H 0.10 0.05 -0.00 -0.55 8.60 8.20 1scmC1 GLU 96 HA 0.06 0.21 0.49 -0.75 4.29 4.29 1scmC1 GLU 96 HB2 0.14 -0.02 0.07 -0.04 2.09 2.24 1scmC1 GLU 96 HB3 0.09 0.03 0.12 -0.04 1.99 2.18 1scmC1 GLU 96 HG2 0.08 0.01 0.03 -0.04 2.34 2.42 1scmC1 GLU 96 HG3 0.07 0.03 -0.03 -0.04 2.34 2.37 1scmC1 GLY 97 H 0.09 0.16 -0.20 -0.55 8.43 7.93 1scmC1 GLY 97 HA2 0.05 0.05 0.24 -0.51 4.01 3.84 1scmC1 GLY 97 HA3 0.04 0.13 0.43 -0.51 4.01 4.10 1scmC1 GLN 98 H 0.04 0.20 -0.12 -0.55 8.47 8.04 1scmC1 GLN 98 HA -0.13 0.15 0.72 -0.75 4.36 4.35 1scmC1 GLN 98 HB2 -0.02 -0.06 0.03 -0.04 2.15 2.06 1scmC1 GLN 98 HB3 -0.29 -0.02 0.03 -0.04 2.02 1.70 1scmC1 GLN 98 HG2 -0.02 0.05 -0.02 -0.04 2.40 2.37 1scmC1 GLN 98 HG3 0.02 0.06 -0.27 -0.04 2.39 2.15 1scmC1 GLN 98 HE21 0.13 -0.01 -0.02 -0.04 6.97 7.03 1scmC1 GLN 98 HE22 0.08 -0.01 -0.02 -0.04 7.69 7.70 1scmC1 GLY 99 H -0.37 0.17 0.06 -0.55 8.43 7.74 1scmC1 GLY 99 HA2 -0.16 0.13 0.02 -0.51 4.01 3.49 1scmC1 GLY 99 HA3 -0.56 -0.01 0.38 -0.51 4.01 3.30 1scmC1 PHE 100 H 0.12 0.70 0.64 -0.55 8.34 9.25 1scmC1 PHE 100 HA 0.08 0.30 0.94 -0.75 4.62 5.19 1scmC1 PHE 100 HB2 0.07 0.00 0.09 -0.04 3.15 3.28 1scmC1 PHE 100 HB3 0.06 -0.08 -0.07 -0.04 3.06 2.94 1scmC1 PHE 100 HD2 0.01 0.23 -0.19 -0.04 7.28 7.29 1scmC1 PHE 100 HE2 -0.01 0.01 -0.15 -0.04 7.38 7.19 1scmC1 PHE 100 HZ -0.01 0.03 -0.09 -0.04 7.32 7.20 1scmC1 ILE 101 H 0.34 0.41 0.29 -0.55 8.25 8.74 1scmC1 ILE 101 HA 0.22 0.21 0.77 -0.75 4.18 4.62 1scmC1 ILE 101 HB 0.29 0.12 -0.04 -0.04 1.89 2.22 1scmC1 ILE 101 HG12 0.09 0.14 -0.22 -0.04 1.49 1.46 1scmC1 ILE 101 HG13 0.13 -0.02 0.02 -0.04 1.21 1.30 1scmC1 ILE 101 HG23 0.28 -0.03 0.02 -0.04 0.93 1.16 1scmC1 ILE 101 HD13 0.12 0.02 -0.15 -0.04 0.88 0.84 1scmC1 SER 102 H 0.08 0.14 0.13 -0.55 8.46 8.27 1scmC1 SER 102 HA -0.00 0.04 0.38 -0.75 4.49 4.16 1scmC1 SER 102 HB2 -0.02 0.11 0.14 -0.04 3.95 4.13 1scmC1 SER 102 HB3 0.02 0.06 0.12 -0.04 3.93 4.09 1scmC1 GLY 103 H -0.05 0.56 0.30 -0.55 8.43 8.69 1scmC1 GLY 103 HA2 -0.08 0.11 0.51 -0.51 4.01 4.03 1scmC1 GLY 103 HA3 -0.08 0.10 0.40 -0.51 4.01 3.93 1scmC1 ALA 104 H -0.09 0.16 0.06 -0.55 8.40 7.98 1scmC1 ALA 104 HA -0.25 0.09 0.27 -0.75 4.34 3.70 1scmC1 ALA 104 HB3 -0.14 0.02 0.12 -0.04 1.41 1.36 1scmC1 GLU 105 H -0.08 0.02 -0.29 -0.55 8.60 7.71 1scmC1 GLU 105 HA -0.06 0.03 0.19 -0.75 4.29 3.70 1scmC1 GLU 105 HB2 0.02 -0.15 0.07 -0.04 2.09 1.99 1scmC1 GLU 105 HB3 0.01 0.09 -0.05 -0.04 1.99 2.00 1scmC1 GLU 105 HG2 0.04 -0.03 0.07 -0.04 2.34 2.38 1scmC1 GLU 105 HG3 0.09 0.07 0.10 -0.04 2.34 2.57 1scmC1 LEU 106 H -0.06 0.50 -0.39 -0.55 8.37 7.87 1scmC1 LEU 106 HA -0.01 0.02 0.47 -0.75 4.35 4.08 1scmC1 LEU 106 HB2 -0.00 0.02 0.05 -0.04 1.64 1.67 1scmC1 LEU 106 HB3 -0.09 0.18 0.17 -0.04 1.64 1.86 1scmC1 LEU 106 HG -0.09 0.00 -0.27 -0.04 1.64 1.25 1scmC1 LEU 106 HD13 0.31 -0.02 -0.02 -0.04 0.93 1.16 1scmC1 LEU 106 HD23 -0.47 -0.02 -0.07 -0.04 0.89 0.29 1scmC1 ARG 107 H -0.10 0.42 -0.01 -0.55 8.46 8.21 1scmC1 ARG 107 HA 0.01 0.10 0.60 -0.75 4.34 4.30 1scmC1 ARG 107 HB2 0.01 -0.05 0.07 -0.04 1.90 1.89 1scmC1 ARG 107 HB3 -0.04 0.02 0.00 -0.04 1.80 1.74 1scmC1 ARG 107 HG2 -0.11 0.03 -0.06 -0.04 1.67 1.50 1scmC1 ARG 107 HG3 -0.10 0.04 -0.16 -0.04 1.67 1.41 1scmC1 ARG 107 HD2 -0.02 -0.02 -0.06 -0.04 3.22 3.08 1scmC1 ARG 107 HD3 0.01 -0.03 -0.04 -0.04 3.22 3.11 1scmC1 HIS 108 H -0.07 0.37 -0.34 -0.55 8.41 7.83 1scmC1 HIS 108 HA -0.03 0.08 0.76 -0.75 4.63 4.69 1scmC1 HIS 108 HB2 -0.04 0.04 0.11 -0.04 3.26 3.32 1scmC1 HIS 108 HB3 -0.03 -0.01 0.03 -0.04 3.20 3.14 1scmC1 HIS 108 HD2 -0.00 -0.02 -0.06 -0.04 6.97 6.84 1scmC1 HIS 108 HE1 -0.01 -0.00 -0.04 -0.04 7.75 7.65 1scmC1 VAL 109 H -0.09 0.69 0.06 -0.55 8.24 8.35 1scmC1 VAL 109 HA -0.12 -0.03 -0.02 -0.75 4.13 3.21 1scmC1 VAL 109 HB -0.64 -0.05 0.09 -0.04 2.12 1.49 1scmC1 VAL 109 HG13 -0.78 0.07 0.08 -0.04 0.97 0.31 1scmC1 VAL 109 HG23 -0.40 0.03 -0.05 -0.04 0.95 0.49 1scmC1 LEU 110 H -0.00 0.11 -0.79 -0.55 8.37 7.14 1scmC1 LEU 110 HA -0.01 0.18 0.91 -0.75 4.35 4.68 1scmC1 LEU 110 HB2 0.05 0.00 0.04 -0.04 1.64 1.69 1scmC1 LEU 110 HB3 0.06 -0.06 -0.02 -0.04 1.64 1.58 1scmC1 LEU 110 HG 0.15 0.22 -0.06 -0.04 1.64 1.91 1scmC1 LEU 110 HD13 0.26 -0.03 -0.08 -0.04 0.93 1.04 1scmC1 LEU 110 HD23 0.16 0.00 -0.09 -0.04 0.89 0.92 1scmC1 THR 111 H 0.02 0.40 0.03 -0.55 8.28 8.19 1scmC1 THR 111 HA 0.02 0.02 1.03 -0.75 4.39 4.70 1scmC1 THR 111 HB 0.02 -0.06 0.15 -0.04 4.32 4.40 1scmC1 THR 111 HG23 0.04 -0.01 -0.13 -0.04 1.22 1.08 1scmC1 ALA 112 H -0.00 0.50 0.16 -0.55 8.40 8.52 1scmC1 ALA 112 HA -0.02 0.14 0.75 -0.75 4.34 4.45 1scmC1 ALA 112 HB3 -0.05 -0.02 0.02 -0.04 1.41 1.31 1scmC1 LEU 113 H -0.01 0.11 -0.40 -0.55 8.37 7.51 1scmC1 LEU 113 HA -0.00 0.21 0.78 -0.75 4.35 4.58 1scmC1 LEU 113 HB2 -0.04 0.11 -0.13 -0.04 1.64 1.55 1scmC1 LEU 113 HB3 -0.01 -0.09 0.02 -0.04 1.64 1.51 1scmC1 LEU 113 HG 0.01 0.08 -0.13 -0.04 1.64 1.56 1scmC1 LEU 113 HD13 0.00 -0.01 -0.13 -0.04 0.93 0.75 1scmC1 LEU 113 HD23 0.05 -0.01 -0.01 -0.04 0.89 0.88 1scmC1 GLY 114 H 0.00 0.08 0.06 -0.55 8.43 8.03 1scmC1 GLY 114 HA2 0.01 0.02 0.33 -0.51 4.01 3.85 1scmC1 GLY 114 HA3 -0.00 0.01 0.33 -0.51 4.01 3.84 1scmC1 GLU 115 H 0.00 0.15 0.01 -0.55 8.60 8.22 1scmC1 GLU 115 HA 0.01 0.09 0.58 -0.75 4.29 4.22 1scmC1 GLU 115 HB2 0.02 -0.07 -0.02 -0.04 2.09 1.98 1scmC1 GLU 115 HB3 0.01 0.01 0.20 -0.04 1.99 2.17 1scmC1 GLU 115 HG2 0.01 0.06 0.08 -0.04 2.34 2.45 1scmC1 GLU 115 HG3 0.02 0.02 0.04 -0.04 2.34 2.38 1scmC1 ARG 116 H 0.01 0.33 -0.17 -0.55 8.46 8.07 1scmC1 ARG 116 HA 0.01 0.15 0.38 -0.75 4.34 4.13 1scmC1 ARG 116 HB2 0.01 -0.09 -0.12 -0.04 1.90 1.66 1scmC1 ARG 116 HB3 0.01 0.20 -0.00 -0.04 1.80 1.96 1scmC1 ARG 116 HG2 0.01 0.14 -0.15 -0.04 1.67 1.62 1scmC1 ARG 116 HG3 0.01 -0.13 0.03 -0.04 1.67 1.53 1scmC1 ARG 116 HD2 0.01 -0.10 -0.03 -0.04 3.22 3.06 1scmC1 ARG 116 HD3 0.01 0.01 -0.02 -0.04 3.22 3.18 1scmC1 LEU 117 H 0.02 0.35 0.40 -0.55 8.37 8.58 1scmC1 LEU 117 HA 0.02 0.05 0.74 -0.75 4.35 4.40 1scmC1 LEU 117 HB2 0.02 0.18 0.12 -0.04 1.64 1.92 1scmC1 LEU 117 HB3 0.03 -0.06 -0.04 -0.04 1.64 1.52 1scmC1 LEU 117 HG 0.03 -0.12 -0.04 -0.04 1.64 1.46 1scmC1 LEU 117 HD13 0.02 0.01 0.05 -0.04 0.93 0.97 1scmC1 LEU 117 HD23 0.04 0.01 -0.04 -0.04 0.89 0.85 1scmC1 SER 118 H 0.02 0.13 0.20 -0.55 8.46 8.27 1scmC1 SER 118 HA 0.02 0.20 0.55 -0.75 4.49 4.50 1scmC1 SER 118 HB2 0.02 0.07 0.13 -0.04 3.95 4.12 1scmC1 SER 118 HB3 0.02 0.15 0.15 -0.04 3.93 4.22 1scmC1 ASP 119 H 0.02 0.25 0.21 -0.55 8.40 8.34 1scmC1 ASP 119 HA 0.03 0.12 0.38 -0.75 4.63 4.40 1scmC1 ASP 119 HB2 0.02 0.06 0.18 -0.04 2.71 2.94 1scmC1 ASP 119 HB3 0.02 0.02 0.02 -0.04 2.70 2.72 1scmC1 GLU 120 H 0.02 -0.05 -0.77 -0.55 8.60 7.25 1scmC1 GLU 120 HA 0.01 0.17 0.77 -0.75 4.29 4.49 1scmC1 GLU 120 HB2 0.01 -0.02 -0.04 -0.04 2.09 2.01 1scmC1 GLU 120 HB3 0.01 0.06 0.02 -0.04 1.99 2.04 1scmC1 GLU 120 HG2 0.01 0.05 -0.04 -0.04 2.34 2.32 1scmC1 GLU 120 HG3 0.01 0.06 -0.04 -0.04 2.34 2.33 1scmC1 ASP 121 H 0.02 0.27 0.06 -0.55 8.40 8.20 1scmC1 ASP 121 HA 0.02 0.14 0.72 -0.75 4.63 4.76 1scmC1 ASP 121 HB2 0.03 0.09 0.20 -0.04 2.71 2.98 1scmC1 ASP 121 HB3 0.03 0.06 0.07 -0.04 2.70 2.82 1scmC1 VAL 122 H 0.03 0.32 -0.14 -0.55 8.24 7.90 1scmC1 VAL 122 HA 0.06 0.08 0.40 -0.75 4.13 3.92 1scmC1 VAL 122 HB 0.02 0.05 -0.10 -0.04 2.12 2.05 1scmC1 VAL 122 HG13 0.01 -0.00 -0.08 -0.04 0.97 0.86 1scmC1 VAL 122 HG23 0.05 0.05 -0.13 -0.04 0.95 0.87 1scmC1 ASP 123 H 0.01 0.12 -0.39 -0.55 8.40 7.59 1scmC1 ASP 123 HA -0.01 0.12 0.66 -0.75 4.63 4.65 1scmC1 ASP 123 HB2 0.00 0.01 0.08 -0.04 2.71 2.77 1scmC1 ASP 123 HB3 -0.00 0.03 -0.03 -0.04 2.70 2.65 1scmC1 GLU 124 H 0.02 0.19 -0.47 -0.55 8.60 7.79 1scmC1 GLU 124 HA 0.01 0.08 0.23 -0.75 4.29 3.86 1scmC1 GLU 124 HB2 0.02 0.08 0.16 -0.04 2.09 2.31 1scmC1 GLU 124 HB3 0.02 0.00 -0.05 -0.04 1.99 1.92 1scmC1 GLU 124 HG2 0.01 -0.04 -0.03 -0.04 2.34 2.23 1scmC1 GLU 124 HG3 0.01 -0.02 0.02 -0.04 2.34 2.31 1scmC1 ILE 125 H 0.05 0.40 -0.07 -0.55 8.25 8.08 1scmC1 ILE 125 HA 0.06 0.09 0.34 -0.75 4.18 3.91 1scmC1 ILE 125 HB 0.08 0.03 0.09 -0.04 1.89 2.05 1scmC1 ILE 125 HG12 0.09 -0.03 -0.01 -0.04 1.49 1.51 1scmC1 ILE 125 HG13 0.25 -0.05 -0.07 -0.04 1.21 1.30 1scmC1 ILE 125 HG23 0.19 -0.01 -0.01 -0.04 0.93 1.06 1scmC1 ILE 125 HD13 0.05 0.02 0.08 -0.04 0.88 1.00 1scmC1 ILE 126 H 0.04 0.21 -0.53 -0.55 8.25 7.42 1scmC1 ILE 126 HA 0.02 -0.11 0.20 -0.75 4.18 3.54 1scmC1 ILE 126 HB -0.03 0.25 0.01 -0.04 1.89 2.08 1scmC1 ILE 126 HG12 -0.23 -0.12 -0.06 -0.04 1.49 1.04 1scmC1 ILE 126 HG13 -0.01 -0.01 -0.00 -0.04 1.21 1.14 1scmC1 ILE 126 HG23 -0.09 -0.04 0.03 -0.04 0.93 0.78 1scmC1 ILE 126 HD13 -0.13 -0.01 -0.03 -0.04 0.88 0.67 1scmC1 LYS 127 H 0.03 0.46 -0.81 -0.55 8.42 7.55 1scmC1 LYS 127 HA 0.01 0.03 0.16 -0.75 4.32 3.76 1scmC1 LYS 127 HB2 0.01 -0.10 -0.17 -0.04 1.87 1.57 1scmC1 LYS 127 HB3 0.01 -0.03 0.02 -0.04 1.79 1.75 1scmC1 LYS 127 HG2 0.02 0.41 0.11 -0.04 1.46 1.96 1scmC1 LYS 127 HG3 0.03 -0.42 -0.02 -0.04 1.46 1.01 1scmC1 LYS 127 HD2 0.01 -0.07 -0.06 -0.04 1.69 1.53 1scmC1 LYS 127 HD3 0.01 -0.09 -0.03 -0.04 1.68 1.53 1scmC1 LYS 127 HE2 0.02 0.12 0.09 -0.04 2.99 3.18 1scmC1 LYS 127 HE3 0.01 -0.11 0.01 -0.04 2.99 2.86 1scmC1 LEU 128 H 0.03 0.51 -0.91 -0.55 8.37 7.45 1scmC1 LEU 128 HA 0.02 0.29 0.45 -0.75 4.35 4.35 1scmC1 LEU 128 HB2 0.01 -0.03 -0.16 -0.04 1.64 1.43 1scmC1 LEU 128 HB3 0.02 -0.02 0.16 -0.04 1.64 1.75 1scmC1 LEU 128 HG 0.02 0.03 0.18 -0.04 1.64 1.83 1scmC1 LEU 128 HD13 0.01 0.03 0.13 -0.04 0.93 1.07 1scmC1 LEU 128 HD23 0.01 -0.03 0.04 -0.04 0.89 0.87 1scmC1 THR 129 H 0.03 0.27 -0.64 -0.55 8.28 7.40 1scmC1 THR 129 HA 0.06 0.10 -0.07 -0.75 4.39 3.72 1scmC1 THR 129 HB 0.12 -0.21 0.07 -0.04 4.32 4.26 1scmC1 THR 129 HG23 0.14 0.06 -0.05 -0.04 1.22 1.33 1scmC1 ASP 130 H 0.03 -0.21 0.07 -0.55 8.40 7.73 1scmC1 ASP 130 HA 0.01 0.28 0.72 -0.75 4.63 4.88 1scmC1 ASP 130 HB2 0.01 0.00 -0.01 -0.04 2.71 2.67 1scmC1 ASP 130 HB3 0.02 0.16 -0.12 -0.04 2.70 2.71 1scmC1 LEU 131 H 0.01 -0.20 0.14 -0.55 8.37 7.77 1scmC1 LEU 131 HA -0.03 -0.05 0.23 -0.75 4.35 3.75 1scmC1 LEU 131 HB2 -0.05 0.12 -0.03 -0.04 1.64 1.64 1scmC1 LEU 131 HB3 -0.10 0.06 0.09 -0.04 1.64 1.65 1scmC1 LEU 131 HG -0.16 0.07 -0.02 -0.04 1.64 1.49 1scmC1 LEU 131 HD13 -0.31 0.00 -0.07 -0.04 0.93 0.52 1scmC1 LEU 131 HD23 0.03 -0.04 0.01 -0.04 0.89 0.86 1scmC1 GLN 132 H -0.01 0.01 -0.20 -0.55 8.47 7.72 1scmC1 GLN 132 HA -0.02 0.14 0.42 -0.75 4.36 4.15 1scmC1 GLN 132 HB2 0.00 -0.10 0.07 -0.04 2.15 2.08 1scmC1 GLN 132 HB3 -0.00 -0.02 0.05 -0.04 2.02 2.00 1scmC1 GLN 132 HG2 -0.01 0.09 -0.03 -0.04 2.40 2.42 1scmC1 GLN 132 HG3 0.00 -0.03 -0.02 -0.04 2.39 2.30 1scmC1 GLN 132 HE21 -0.01 -0.00 -0.06 -0.04 6.97 6.86 1scmC1 GLN 132 HE22 -0.00 -0.08 -0.08 -0.04 7.69 7.49 1scmC1 GLU 133 H -0.04 0.27 0.32 -0.55 8.60 8.60 1scmC1 GLU 133 HA -0.05 0.12 0.77 -0.75 4.29 4.37 1scmC1 GLU 133 HB2 -0.06 0.13 0.14 -0.04 2.09 2.26 1scmC1 GLU 133 HB3 -0.05 0.06 0.08 -0.04 1.99 2.03 1scmC1 GLU 133 HG2 -0.07 -0.19 -0.22 -0.04 2.34 1.81 1scmC1 GLU 133 HG3 -0.07 -0.02 -0.22 -0.04 2.34 1.99 1scmC1 ASP 134 H -0.10 0.61 0.21 -0.55 8.40 8.57 1scmC1 ASP 134 HA -0.08 0.13 0.44 -0.75 4.63 4.36 1scmC1 ASP 134 HB2 -0.22 0.10 0.23 -0.04 2.71 2.78 1scmC1 ASP 134 HB3 -0.17 -0.37 0.11 -0.04 2.70 2.23 1scmC1 LEU 135 H -0.08 0.13 0.18 -0.55 8.37 8.05 1scmC1 LEU 135 HA -0.05 0.24 0.66 -0.75 4.35 4.45 1scmC1 LEU 135 HB2 -0.05 -0.01 0.18 -0.04 1.64 1.72 1scmC1 LEU 135 HB3 -0.05 0.01 0.03 -0.04 1.64 1.59 1scmC1 LEU 135 HG -0.03 0.03 0.05 -0.04 1.64 1.65 1scmC1 LEU 135 HD13 -0.03 0.03 0.04 -0.04 0.93 0.93 1scmC1 LEU 135 HD23 -0.02 0.00 0.02 -0.04 0.89 0.85 1scmC1 GLU 136 H -0.12 -0.01 0.04 -0.55 8.60 7.97 1scmC1 GLU 136 HA -0.07 0.16 0.30 -0.75 4.29 3.93 1scmC1 GLU 136 HB2 -0.20 -0.13 0.06 -0.04 2.09 1.78 1scmC1 GLU 136 HB3 -0.11 0.05 0.02 -0.04 1.99 1.90 1scmC1 GLU 136 HG2 -0.11 0.03 0.02 -0.04 2.34 2.24 1scmC1 GLU 136 HG3 -0.06 0.07 0.03 -0.04 2.34 2.34 1scmC1 GLY 137 H -0.10 0.00 -0.82 -0.55 8.43 6.96 1scmC1 GLY 137 HA2 -0.07 0.17 0.16 -0.51 4.01 3.76 1scmC1 GLY 137 HA3 -0.06 0.16 0.70 -0.51 4.01 4.30 1scmC1 ASN 138 H -0.18 -0.11 -0.10 -0.55 8.53 7.60 1scmC1 ASN 138 HA -0.07 0.08 0.62 -0.75 4.76 4.63 1scmC1 ASN 138 HB2 -0.57 -0.10 0.02 -0.04 2.88 2.19 1scmC1 ASN 138 HB3 -0.43 0.15 -0.03 -0.04 2.79 2.44 1scmC1 ASN 138 HD21 -0.14 0.07 -0.07 -0.04 7.03 6.84 1scmC1 ASN 138 HD22 -0.57 -0.01 -0.05 -0.04 7.74 7.07 1scmC1 VAL 139 H 0.06 0.58 0.22 -0.55 8.24 8.55 1scmC1 VAL 139 HA 0.02 0.25 0.74 -0.75 4.13 4.38 1scmC1 VAL 139 HB -0.03 -0.11 0.07 -0.04 2.12 2.01 1scmC1 VAL 139 HG13 -0.08 0.02 -0.21 -0.04 0.97 0.66 1scmC1 VAL 139 HG23 -0.03 0.04 -0.11 -0.04 0.95 0.81 1scmC1 LYS 140 H 0.07 0.21 0.09 -0.55 8.42 8.23 1scmC1 LYS 140 HA 0.03 0.42 0.94 -0.75 4.32 4.96 1scmC1 LYS 140 HB2 0.02 -0.06 0.26 -0.04 1.87 2.05 1scmC1 LYS 140 HB3 -0.09 -0.03 0.14 -0.04 1.79 1.77 1scmC1 LYS 140 HG2 0.37 0.04 -0.32 -0.04 1.46 1.51 1scmC1 LYS 140 HG3 0.14 0.06 -0.04 -0.04 1.46 1.57 1scmC1 LYS 140 HD2 0.14 0.03 -0.06 -0.04 1.69 1.75 1scmC1 LYS 140 HD3 0.02 0.00 0.00 -0.04 1.68 1.66 1scmC1 LYS 140 HE2 -0.15 0.03 -0.01 -0.04 2.99 2.82 1scmC1 LYS 140 HE3 -0.21 -0.06 0.04 -0.04 2.99 2.73 1scmC1 TYR 141 H 0.02 0.38 0.16 -0.55 8.29 8.30 1scmC1 TYR 141 HA -0.05 0.03 0.28 -0.75 4.56 4.06 1scmC1 TYR 141 HB2 -0.48 0.04 0.07 -0.04 3.06 2.66 1scmC1 TYR 141 HB3 -0.01 0.01 0.07 -0.04 2.98 3.01 1scmC1 TYR 141 HD2 0.03 -0.09 -0.26 -0.04 7.15 6.80 1scmC1 TYR 141 HE2 0.06 -0.02 -0.24 -0.04 6.85 6.61 1scmC1 GLU 142 H -0.27 0.09 -0.49 -0.55 8.60 7.37 1scmC1 GLU 142 HA 0.03 0.11 0.24 -0.75 4.29 3.91 1scmC1 GLU 142 HB2 -0.16 0.03 0.06 -0.04 2.09 1.97 1scmC1 GLU 142 HB3 -0.03 -0.02 0.02 -0.04 1.99 1.92 1scmC1 GLU 142 HG2 0.30 -0.01 -0.11 -0.04 2.34 2.48 1scmC1 GLU 142 HG3 0.28 0.01 0.02 -0.04 2.34 2.61 1scmC1 ASP 143 H -0.00 0.14 -0.01 -0.55 8.40 7.98 1scmC1 ASP 143 HA 0.07 0.09 0.43 -0.75 4.63 4.47 1scmC1 ASP 143 HB2 0.04 0.08 0.21 -0.04 2.71 3.00 1scmC1 ASP 143 HB3 0.07 0.01 -0.10 -0.04 2.70 2.64 1scmC1 PHE 144 H 0.16 0.32 -0.18 -0.55 8.34 8.09 1scmC1 PHE 144 HA -0.03 0.02 0.32 -0.75 4.62 4.17 1scmC1 PHE 144 HB2 -0.06 -0.06 0.01 -0.04 3.15 3.00 1scmC1 PHE 144 HB3 -0.17 0.10 0.04 -0.04 3.06 3.00 1scmC1 PHE 144 HD2 -0.17 -0.03 -0.03 -0.04 7.28 7.01 1scmC1 PHE 144 HE2 0.00 0.04 -0.11 -0.04 7.38 7.26 1scmC1 PHE 144 HZ -0.01 0.01 -0.09 -0.04 7.32 7.20 1scmC1 VAL 145 H -0.04 0.41 -0.36 -0.55 8.24 7.70 1scmC1 VAL 145 HA -0.29 0.02 0.34 -0.75 4.13 3.45 1scmC1 VAL 145 HB -0.02 0.12 0.23 -0.04 2.12 2.41 1scmC1 VAL 145 HG13 -0.03 -0.02 -0.07 -0.04 0.97 0.81 1scmC1 VAL 145 HG23 -0.31 0.04 -0.00 -0.04 0.95 0.64 1scmC1 LYS 146 H 0.18 0.60 0.00 -0.55 8.42 8.65 1scmC1 LYS 146 HA 0.20 -0.03 0.26 -0.75 4.32 4.00 1scmC1 LYS 146 HB2 0.11 0.07 0.21 -0.04 1.87 2.21 1scmC1 LYS 146 HB3 0.06 0.00 -0.07 -0.04 1.79 1.74 1scmC1 LYS 146 HG2 0.03 -0.04 0.03 -0.04 1.46 1.44 1scmC1 LYS 146 HG3 0.36 0.08 0.06 -0.04 1.46 1.91 1scmC1 LYS 146 HD2 0.04 -0.04 -0.04 -0.04 1.69 1.60 1scmC1 LYS 146 HD3 -0.03 0.02 -0.03 -0.04 1.68 1.60 1scmC1 LYS 146 HE2 -0.26 -0.00 -0.02 -0.04 2.99 2.67 1scmC1 LYS 146 HE3 0.01 -0.02 -0.03 -0.04 2.99 2.91 1scmC1 LYS 147 H 0.05 0.63 -0.08 -0.55 8.42 8.48 1scmC1 LYS 147 HA 0.03 0.04 0.37 -0.75 4.32 4.01 1scmC1 LYS 147 HB2 0.08 -0.02 0.10 -0.04 1.87 1.98 1scmC1 LYS 147 HB3 0.05 0.04 -0.03 -0.04 1.79 1.81 1scmC1 LYS 147 HG2 0.04 -0.01 -0.01 -0.04 1.46 1.44 1scmC1 LYS 147 HG3 0.07 0.03 -0.10 -0.04 1.46 1.42 1scmC1 LYS 147 HD2 0.05 -0.12 -0.11 -0.04 1.69 1.47 1scmC1 LYS 147 HD3 0.06 -0.10 -0.10 -0.04 1.68 1.50 1scmC1 LYS 147 HE2 0.03 0.09 -0.04 -0.04 2.99 3.02 1scmC1 LYS 147 HE3 0.03 -0.04 -0.07 -0.04 2.99 2.87 1scmC1 VAL 148 H -0.08 0.47 -0.05 -0.55 8.24 8.03 1scmC1 VAL 148 HA -0.03 0.06 0.23 -0.75 4.13 3.63 1scmC1 VAL 148 HB -0.30 0.14 0.19 -0.04 2.12 2.11 1scmC1 VAL 148 HG13 -0.15 -0.03 -0.11 -0.04 0.97 0.64 1scmC1 VAL 148 HG23 -0.36 -0.04 0.03 -0.04 0.95 0.54 1scmC1 MET 149 H 0.00 0.44 -0.29 -0.55 8.47 8.08 1scmC1 MET 149 HA 0.06 -0.06 0.30 -0.75 4.52 4.08 1scmC1 MET 149 HB2 0.12 0.10 0.12 -0.04 2.15 2.44 1scmC1 MET 149 HB3 0.13 -0.11 0.02 -0.04 2.03 2.02 1scmC1 MET 149 HG2 0.23 -0.05 -0.02 -0.04 2.63 2.75 1scmC1 MET 149 HG3 0.12 0.15 0.02 -0.04 2.56 2.81 1scmC1 MET 149 HE3 0.17 -0.02 -0.04 -0.04 2.10 2.17 1scmC1 ALA 150 H 0.03 0.45 -0.27 -0.55 8.40 8.07 1scmC1 ALA 150 HA 0.03 -0.10 0.32 -0.75 4.34 3.83 1scmC1 ALA 150 HB3 0.02 -0.02 0.18 -0.04 1.41 1.55 1scmC1 GLY 151 H 0.03 0.47 -0.05 -0.55 8.43 8.34 1scmC1 GLY 151 HA2 0.03 -0.05 0.30 -0.51 4.01 3.77 1scmC1 GLY 151 HA3 0.03 -0.07 0.54 -0.51 4.01 4.00 1scmC1 PRO 152 HA 0.02 0.17 0.51 -0.51 4.44 4.63 1scmC1 PRO 152 HB2 0.02 -0.02 0.07 -0.04 2.28 2.31 1scmC1 PRO 152 HB3 0.02 0.01 0.08 -0.04 2.02 2.09 1scmC1 PRO 152 HG2 0.02 0.01 0.08 -0.04 2.03 2.11 1scmC1 PRO 152 HG3 0.02 -0.00 0.06 -0.04 2.03 2.07 1scmC1 PRO 152 HD2 0.03 0.08 0.19 -0.04 3.68 3.94 1scmC1 PRO 152 HD3 0.03 0.09 0.02 -0.04 3.65 3.74