============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 26 rings ring int. center anis. iso. TYR 3 0.840 -13.223 -13.587 6.979 -99.200 -91.000 TRP 10 1.040 -24.376 -24.465 14.840 -99.200 -91.000 TRP6 10 1.020 -22.473 -25.624 15.630 -99.200 -91.000 TYR 24 0.840 -15.924 4.538 8.297 -99.200 -91.000 HIS 26 0.900 -13.153 3.418 12.195 -99.200 -91.000 PHE 28 1.000 -6.528 -3.760 13.684 -99.200 -91.000 TYR 40 0.840 -28.236 7.616 9.334 -99.200 -91.000 HIS 42 0.900 -17.700 5.134 14.724 -99.200 -91.000 PHE 57 1.000 -24.074 -12.447 16.887 -99.200 -91.000 HIS 58 0.900 -31.957 -5.374 15.072 -99.200 -91.000 HIS 72 0.900 -19.118 -16.944 19.949 -99.200 -91.000 TYR 87 0.840 -33.040 -10.692 15.755 -99.200 -91.000 TRP 90 1.040 -33.309 -6.126 20.039 -99.200 -91.000 TRP6 90 1.020 -34.306 -6.072 17.886 -99.200 -91.000 HIS 99 0.900 -13.475 3.413 24.003 -99.200 -91.000 HIS 104 0.900 -21.208 -15.684 24.609 -99.200 -91.000 TYR 108 0.840 -34.535 -6.705 24.520 -99.200 -91.000 PHE 114 1.000 -22.118 4.740 28.911 -99.200 -91.000 PHE 117 1.000 -15.005 4.147 29.112 -99.200 -91.000 PHE 122 1.000 -22.953 -16.243 29.204 -99.200 -91.000 HIS 135 0.900 -12.636 -1.822 34.924 -99.200 -91.000 TYR 148 0.840 -25.581 4.894 38.032 -99.200 -91.000 HIS 173 0.900 -30.645 15.737 29.749 -99.200 -91.000 PHE 174 1.000 -22.259 9.270 30.403 -99.200 -91.000 HIS 177 0.900 -21.734 14.651 24.700 -99.200 -91.000 TYR 189 0.840 -13.543 7.983 11.530 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kwcC1 GLN 4 HA -0.01 -0.10 0.24 -0.75 4.36 3.75 3kwcC1 GLN 4 HB2 0.06 0.32 0.34 -0.04 2.15 2.83 3kwcC1 GLN 4 HB3 0.29 -0.10 0.15 -0.04 2.02 2.32 3kwcC1 GLN 4 HG2 0.06 -0.05 0.09 -0.04 2.40 2.46 3kwcC1 GLN 4 HG3 0.04 0.04 0.12 -0.04 2.39 2.55 3kwcC1 GLN 4 HE21 0.04 -0.04 0.00 -0.04 6.97 6.94 3kwcC1 GLN 4 HE22 0.04 -0.00 0.03 -0.04 7.69 7.72 3kwcC1 SER 5 H -0.11 0.16 0.16 -0.55 8.46 8.13 3kwcC1 SER 5 HA 0.10 0.22 0.99 -0.75 4.49 5.05 3kwcC1 SER 5 HB2 -0.02 0.03 -0.01 -0.04 3.95 3.90 3kwcC1 SER 5 HB3 -0.05 -0.04 0.13 -0.04 3.93 3.92 3kwcC1 TYR 6 H 0.18 0.50 0.38 -0.55 8.29 8.80 3kwcC1 TYR 6 HA -0.03 0.13 0.89 -0.75 4.56 4.80 3kwcC1 TYR 6 HB2 -0.02 0.02 0.12 -0.04 3.06 3.13 3kwcC1 TYR 6 HB3 -0.02 0.09 0.01 -0.04 2.98 3.02 3kwcC1 TYR 6 HD2 -0.03 0.08 -0.18 -0.04 7.15 6.98 3kwcC1 TYR 6 HE2 -0.03 0.00 -0.08 -0.04 6.85 6.71 3kwcC1 ALA 7 H 0.06 0.10 0.17 -0.55 8.40 8.18 3kwcC1 ALA 7 HA 0.01 0.25 0.66 -0.75 4.34 4.51 3kwcC1 ALA 7 HB3 -0.00 0.01 0.00 -0.04 1.41 1.38 3kwcC1 ALA 8 H -0.01 0.57 0.11 -0.55 8.40 8.53 3kwcC1 ALA 8 HA -0.00 0.07 0.50 -0.75 4.34 4.15 3kwcC1 ALA 8 HB3 -0.02 -0.06 0.11 -0.04 1.41 1.39 3kwcC1 PRO 9 HA -0.04 0.12 0.51 -0.51 4.44 4.52 3kwcC1 PRO 9 HB2 -0.07 0.13 -0.01 -0.04 2.28 2.28 3kwcC1 PRO 9 HB3 -0.02 -0.00 0.08 -0.04 2.02 2.03 3kwcC1 PRO 9 HG2 -0.05 0.04 0.01 -0.04 2.03 1.99 3kwcC1 PRO 9 HG3 0.00 -0.01 0.03 -0.04 2.03 2.01 3kwcC1 PRO 9 HD2 0.01 0.04 0.20 -0.04 3.68 3.88 3kwcC1 PRO 9 HD3 0.00 0.15 0.16 -0.04 3.65 3.93 3kwcC1 PRO 10 HA -0.16 0.16 0.77 -0.51 4.44 4.70 3kwcC1 PRO 10 HB2 -0.11 0.00 0.01 -0.04 2.28 2.15 3kwcC1 PRO 10 HB3 -0.08 0.02 0.15 -0.04 2.02 2.06 3kwcC1 PRO 10 HG2 -0.07 0.00 0.12 -0.04 2.03 2.04 3kwcC1 PRO 10 HG3 -0.06 0.03 0.10 -0.04 2.03 2.06 3kwcC1 PRO 10 HD2 -0.06 0.06 0.24 -0.04 3.68 3.87 3kwcC1 PRO 10 HD3 -0.05 0.16 0.19 -0.04 3.65 3.90 3kwcC1 THR 11 H -0.30 0.54 0.36 -0.55 8.28 8.33 3kwcC1 THR 11 HA -0.43 0.12 0.72 -0.75 4.39 4.05 3kwcC1 THR 11 HB -0.65 0.20 -0.39 -0.04 4.32 3.43 3kwcC1 THR 11 HG23 -2.17 -0.13 0.02 -0.04 1.22 -1.11 3kwcC1 PRO 12 HA -0.10 0.10 0.49 -0.51 4.44 4.43 3kwcC1 PRO 12 HB2 0.20 0.02 0.02 -0.04 2.28 2.48 3kwcC1 PRO 12 HB3 0.04 0.03 0.11 -0.04 2.02 2.16 3kwcC1 PRO 12 HG2 0.07 0.04 0.09 -0.04 2.03 2.18 3kwcC1 PRO 12 HG3 -0.05 0.05 0.08 -0.04 2.03 2.07 3kwcC1 PRO 12 HD2 -0.64 0.09 0.21 -0.04 3.68 3.31 3kwcC1 PRO 12 HD3 -0.30 0.16 0.21 -0.04 3.65 3.68 3kwcC1 TRP 13 H -0.65 0.07 -0.28 -0.55 7.97 6.55 3kwcC1 TRP 13 HA -0.00 0.18 0.77 -0.75 4.62 4.82 3kwcC1 TRP 13 HB2 0.00 0.04 0.08 -0.04 3.23 3.31 3kwcC1 TRP 13 HB3 0.00 -0.05 -0.00 -0.04 3.23 3.14 3kwcC1 TRP 13 HD1 -0.01 0.01 -0.20 -0.04 7.22 6.98 3kwcC1 TRP 13 HE1 -0.01 0.38 0.18 -0.04 10.20 10.71 3kwcC1 TRP 13 HE3 0.01 -0.04 -0.00 -0.04 7.59 7.52 3kwcC1 TRP 13 HZ2 0.02 0.04 0.01 -0.04 7.44 7.48 3kwcC1 TRP 13 HZ3 0.01 -0.01 0.04 -0.04 7.13 7.13 3kwcC1 TRP 13 HH2 0.02 -0.01 0.02 -0.04 7.19 7.18 3kwcC1 SER 14 H -0.49 0.21 -0.17 -0.55 8.46 7.48 3kwcC1 SER 14 HA -0.03 0.06 0.67 -0.75 4.49 4.44 3kwcC1 SER 14 HB2 0.13 0.14 -0.14 -0.04 3.95 4.04 3kwcC1 SER 14 HB3 -0.18 0.09 0.03 -0.04 3.93 3.83 3kwcC1 ARG 15 H -0.05 0.15 0.12 -0.55 8.46 8.12 3kwcC1 ARG 15 HA -0.10 0.18 0.86 -0.75 4.34 4.52 3kwcC1 ARG 15 HB2 -0.05 0.00 0.04 -0.04 1.90 1.85 3kwcC1 ARG 15 HB3 -0.06 0.02 0.18 -0.04 1.80 1.90 3kwcC1 ARG 15 HG2 -0.09 -0.02 0.03 -0.04 1.67 1.54 3kwcC1 ARG 15 HG3 -0.13 0.13 -0.36 -0.04 1.67 1.28 3kwcC1 ARG 15 HD2 -0.07 0.02 -0.08 -0.04 3.22 3.06 3kwcC1 ARG 15 HD3 -0.05 0.00 -0.08 -0.04 3.22 3.05 3kwcC1 ASP 16 H -0.04 0.08 0.03 -0.55 8.40 7.92 3kwcC1 ASP 16 HA -0.03 0.20 0.53 -0.75 4.63 4.58 3kwcC1 ASP 16 HB2 -0.01 0.05 0.11 -0.04 2.71 2.81 3kwcC1 ASP 16 HB3 -0.01 -0.01 0.07 -0.04 2.70 2.71 3kwcC1 LEU 17 H -0.04 0.06 -0.35 -0.55 8.37 7.49 3kwcC1 LEU 17 HA -0.03 0.35 0.23 -0.75 4.35 4.14 3kwcC1 LEU 17 HB2 -0.02 0.08 0.02 -0.04 1.64 1.68 3kwcC1 LEU 17 HB3 -0.02 -0.01 0.11 -0.04 1.64 1.67 3kwcC1 LEU 17 HG -0.04 0.08 -0.41 -0.04 1.64 1.23 3kwcC1 LEU 17 HD13 -0.03 -0.02 -0.04 -0.04 0.93 0.80 3kwcC1 LEU 17 HD23 -0.05 0.00 -0.09 -0.04 0.89 0.71 3kwcC1 ALA 18 H -0.02 -0.04 -0.16 -0.55 8.40 7.63 3kwcC1 ALA 18 HA -0.02 0.13 0.21 -0.75 4.34 3.91 3kwcC1 ALA 18 HB3 -0.02 -0.01 0.00 -0.04 1.41 1.34 3kwcC1 GLU 19 H -0.01 0.17 0.15 -0.55 8.60 8.36 3kwcC1 GLU 19 HA -0.01 0.20 0.79 -0.75 4.29 4.52 3kwcC1 GLU 19 HB2 -0.02 -0.04 0.02 -0.04 2.09 2.01 3kwcC1 GLU 19 HB3 -0.02 0.08 0.00 -0.04 1.99 2.01 3kwcC1 GLU 19 HG2 -0.01 -0.02 -0.24 -0.04 2.34 2.04 3kwcC1 GLU 19 HG3 -0.02 0.10 -0.23 -0.04 2.34 2.15 3kwcC1 PRO 20 HA -0.01 -0.06 0.58 -0.51 4.44 4.44 3kwcC1 PRO 20 HB2 -0.01 -0.02 -0.02 -0.04 2.28 2.18 3kwcC1 PRO 20 HB3 -0.01 0.04 0.07 -0.04 2.02 2.08 3kwcC1 PRO 20 HG2 0.01 0.01 -0.03 -0.04 2.03 1.98 3kwcC1 PRO 20 HG3 -0.00 0.04 -0.09 -0.04 2.03 1.94 3kwcC1 PRO 20 HD2 -0.01 0.06 0.10 -0.04 3.68 3.79 3kwcC1 PRO 20 HD3 0.01 0.21 0.23 -0.04 3.65 4.06 3kwcC1 GLU 21 H -0.00 0.38 0.26 -0.55 8.60 8.69 3kwcC1 GLU 21 HA -0.01 0.15 0.85 -0.75 4.29 4.52 3kwcC1 GLU 21 HB2 0.00 -0.11 0.18 -0.04 2.09 2.12 3kwcC1 GLU 21 HB3 -0.00 -0.01 0.03 -0.04 1.99 1.97 3kwcC1 GLU 21 HG2 0.00 0.08 -0.06 -0.04 2.34 2.32 3kwcC1 GLU 21 HG3 0.01 0.01 -0.01 -0.04 2.34 2.31 3kwcC1 ILE 22 H -0.03 0.24 0.05 -0.55 8.25 7.96 3kwcC1 ILE 22 HA -0.04 0.18 0.94 -0.75 4.18 4.50 3kwcC1 ILE 22 HB -0.04 0.00 0.04 -0.04 1.89 1.85 3kwcC1 ILE 22 HG12 -0.04 0.00 -0.22 -0.04 1.49 1.20 3kwcC1 ILE 22 HG13 -0.03 -0.09 -0.50 -0.04 1.21 0.56 3kwcC1 ILE 22 HG23 -0.05 0.04 -0.20 -0.04 0.93 0.68 3kwcC1 ILE 22 HD13 -0.04 0.01 -0.11 -0.04 0.88 0.70 3kwcC1 ALA 23 H -0.06 0.57 0.21 -0.55 8.40 8.58 3kwcC1 ALA 23 HA -0.06 0.08 0.46 -0.75 4.34 4.07 3kwcC1 ALA 23 HB3 -0.10 -0.00 -0.05 -0.04 1.41 1.21 3kwcC1 PRO 24 HA -0.03 0.19 0.50 -0.51 4.44 4.59 3kwcC1 PRO 24 HB2 -0.03 0.03 0.01 -0.04 2.28 2.25 3kwcC1 PRO 24 HB3 -0.02 0.06 0.16 -0.04 2.02 2.17 3kwcC1 PRO 24 HG2 -0.06 -0.04 0.09 -0.04 2.03 1.98 3kwcC1 PRO 24 HG3 -0.03 0.05 0.10 -0.04 2.03 2.11 3kwcC1 PRO 24 HD2 -0.06 -0.01 0.26 -0.04 3.68 3.83 3kwcC1 PRO 24 HD3 -0.04 0.22 0.22 -0.04 3.65 4.02 3kwcC1 THR 25 H -0.13 -0.04 -0.39 -0.55 8.28 7.17 3kwcC1 THR 25 HA -0.04 0.23 0.63 -0.75 4.39 4.46 3kwcC1 THR 25 HB -0.55 0.02 0.15 -0.04 4.32 3.91 3kwcC1 THR 25 HG23 -0.18 0.02 -0.02 -0.04 1.22 1.00 3kwcC1 ALA 26 H -0.06 0.48 -0.30 -0.55 8.40 7.98 3kwcC1 ALA 26 HA 0.05 0.03 0.77 -0.75 4.34 4.44 3kwcC1 ALA 26 HB3 -0.02 0.06 0.03 -0.04 1.41 1.44 3kwcC1 TYR 27 H 0.19 0.50 0.21 -0.55 8.29 8.64 3kwcC1 TYR 27 HA 0.00 0.20 0.81 -0.75 4.56 4.82 3kwcC1 TYR 27 HB2 0.05 0.06 -0.05 -0.04 3.06 3.08 3kwcC1 TYR 27 HB3 0.14 -0.09 0.13 -0.04 2.98 3.12 3kwcC1 TYR 27 HD2 -0.07 -0.01 -0.19 -0.04 7.15 6.83 3kwcC1 TYR 27 HE2 -0.89 -0.02 -0.15 -0.04 6.85 5.75 3kwcC1 VAL 28 H -0.47 0.25 -0.02 -0.55 8.24 7.46 3kwcC1 VAL 28 HA -0.08 0.13 0.92 -0.75 4.13 4.35 3kwcC1 VAL 28 HB -0.18 0.01 0.01 -0.04 2.12 1.93 3kwcC1 VAL 28 HG13 -0.06 0.06 -0.18 -0.04 0.97 0.74 3kwcC1 VAL 28 HG23 -0.07 -0.02 -0.22 -0.04 0.95 0.61 3kwcC1 HIS 29 H 0.12 0.59 0.13 -0.55 8.41 8.71 3kwcC1 HIS 29 HA -0.11 -0.01 0.42 -0.75 4.63 4.18 3kwcC1 HIS 29 HB2 -0.03 0.10 -0.12 -0.04 3.26 3.17 3kwcC1 HIS 29 HB3 0.02 -0.13 -0.03 -0.04 3.20 3.02 3kwcC1 HIS 29 HD2 0.04 0.26 -0.10 -0.04 6.97 7.12 3kwcC1 HIS 29 HE1 -0.94 -0.00 -0.01 -0.04 7.75 6.75 3kwcC1 SER 30 H 0.03 0.06 0.14 -0.55 8.46 8.15 3kwcC1 SER 30 HA -0.01 0.17 0.36 -0.75 4.49 4.26 3kwcC1 SER 30 HB2 0.09 -0.11 0.15 -0.04 3.95 4.03 3kwcC1 SER 30 HB3 0.06 0.03 0.01 -0.04 3.93 4.00 3kwcC1 PHE 31 H 0.23 -0.01 -0.13 -0.55 8.34 7.88 3kwcC1 PHE 31 HA 0.01 0.15 0.53 -0.75 4.62 4.55 3kwcC1 PHE 31 HB2 0.02 0.00 0.12 -0.04 3.15 3.25 3kwcC1 PHE 31 HB3 0.01 -0.09 0.22 -0.04 3.06 3.16 3kwcC1 PHE 31 HD2 -0.00 -0.06 0.06 -0.04 7.28 7.24 3kwcC1 PHE 31 HE2 -0.01 0.01 -0.01 -0.04 7.38 7.33 3kwcC1 PHE 31 HZ -0.01 0.01 -0.01 -0.04 7.32 7.27 3kwcC1 SER 32 H -0.07 0.76 0.25 -0.55 8.46 8.86 3kwcC1 SER 32 HA -0.21 -0.01 0.41 -0.75 4.49 3.92 3kwcC1 SER 32 HB2 -0.06 0.00 0.13 -0.04 3.95 3.97 3kwcC1 SER 32 HB3 -0.03 -0.04 -0.17 -0.04 3.93 3.65 3kwcC1 ASN 33 H -0.09 0.55 0.28 -0.55 8.53 8.73 3kwcC1 ASN 33 HA -0.00 0.37 1.04 -0.75 4.76 5.41 3kwcC1 ASN 33 HB2 -0.12 -0.05 -0.12 -0.04 2.88 2.55 3kwcC1 ASN 33 HB3 -0.10 -0.10 0.10 -0.04 2.79 2.64 3kwcC1 ASN 33 HD21 -0.47 -0.03 -0.14 -0.04 7.03 6.35 3kwcC1 ASN 33 HD22 -0.16 -0.07 -0.23 -0.04 7.74 7.23 3kwcC1 LEU 34 H 0.07 0.70 0.36 -0.55 8.37 8.96 3kwcC1 LEU 34 HA 0.02 0.24 1.05 -0.75 4.35 4.91 3kwcC1 LEU 34 HB2 0.03 0.10 0.17 -0.04 1.64 1.89 3kwcC1 LEU 34 HB3 0.02 -0.04 -0.01 -0.04 1.64 1.57 3kwcC1 LEU 34 HG 0.01 -0.06 -0.05 -0.04 1.64 1.50 3kwcC1 LEU 34 HD13 -0.01 0.03 -0.28 -0.04 0.93 0.62 3kwcC1 LEU 34 HD23 -0.02 0.01 -0.12 -0.04 0.89 0.72 3kwcC1 ILE 35 H 0.02 0.49 0.28 -0.55 8.25 8.48 3kwcC1 ILE 35 HA 0.07 0.24 0.96 -0.75 4.18 4.70 3kwcC1 ILE 35 HB -0.01 -0.14 0.12 -0.04 1.89 1.82 3kwcC1 ILE 35 HG12 -0.11 0.06 -0.13 -0.04 1.49 1.27 3kwcC1 ILE 35 HG13 -0.10 -0.03 -0.53 -0.04 1.21 0.51 3kwcC1 ILE 35 HG23 0.00 0.02 -0.37 -0.04 0.93 0.54 3kwcC1 ILE 35 HD13 -0.15 -0.01 -0.12 -0.04 0.88 0.55 3kwcC1 GLY 36 H 0.01 0.69 0.20 -0.55 8.43 8.79 3kwcC1 GLY 36 HA2 -0.03 0.21 0.27 -0.51 4.01 3.95 3kwcC1 GLY 36 HA3 -0.08 0.11 0.27 -0.51 4.01 3.80 3kwcC1 ASP 37 H -0.11 0.23 0.08 -0.55 8.40 8.05 3kwcC1 ASP 37 HA -0.03 0.19 0.21 -0.75 4.63 4.25 3kwcC1 ASP 37 HB2 -0.04 -0.03 0.09 -0.04 2.71 2.70 3kwcC1 ASP 37 HB3 -0.06 -0.06 0.26 -0.04 2.70 2.79 3kwcC1 VAL 38 H -0.03 0.52 0.10 -0.55 8.24 8.28 3kwcC1 VAL 38 HA 0.06 0.09 0.84 -0.75 4.13 4.37 3kwcC1 VAL 38 HB 0.01 0.01 0.04 -0.04 2.12 2.13 3kwcC1 VAL 38 HG13 0.09 -0.01 -0.27 -0.04 0.97 0.74 3kwcC1 VAL 38 HG23 -0.04 0.01 -0.36 -0.04 0.95 0.53 3kwcC1 ARG 39 H 0.08 0.56 0.17 -0.55 8.46 8.72 3kwcC1 ARG 39 HA 0.00 0.17 0.77 -0.75 4.34 4.53 3kwcC1 ARG 39 HB2 0.10 -0.05 0.30 -0.04 1.90 2.21 3kwcC1 ARG 39 HB3 0.07 -0.02 0.05 -0.04 1.80 1.86 3kwcC1 ARG 39 HG2 0.08 0.00 -0.12 -0.04 1.67 1.59 3kwcC1 ARG 39 HG3 0.14 0.08 -0.06 -0.04 1.67 1.79 3kwcC1 ARG 39 HD2 0.43 -0.01 -0.03 -0.04 3.22 3.57 3kwcC1 ARG 39 HD3 0.21 -0.03 -0.03 -0.04 3.22 3.33 3kwcC1 ILE 40 H -0.05 0.78 0.37 -0.55 8.25 8.80 3kwcC1 ILE 40 HA -0.16 0.11 0.81 -0.75 4.18 4.20 3kwcC1 ILE 40 HB -0.05 0.02 0.19 -0.04 1.89 2.01 3kwcC1 ILE 40 HG12 -0.06 -0.00 -0.16 -0.04 1.49 1.23 3kwcC1 ILE 40 HG13 -0.04 -0.10 -0.41 -0.04 1.21 0.62 3kwcC1 ILE 40 HG23 -0.06 0.01 -0.14 -0.04 0.93 0.69 3kwcC1 ILE 40 HD13 -0.03 0.01 -0.16 -0.04 0.88 0.66 3kwcC1 LYS 41 H -0.19 0.54 0.20 -0.55 8.42 8.42 3kwcC1 LYS 41 HA -0.09 0.10 0.46 -0.75 4.32 4.03 3kwcC1 LYS 41 HB2 -0.15 0.03 -0.08 -0.04 1.87 1.63 3kwcC1 LYS 41 HB3 -0.07 -0.20 0.16 -0.04 1.79 1.64 3kwcC1 LYS 41 HG2 -0.38 0.24 -0.08 -0.04 1.46 1.20 3kwcC1 LYS 41 HG3 -0.14 -0.11 -0.05 -0.04 1.46 1.12 3kwcC1 LYS 41 HD2 -0.01 -0.04 -0.05 -0.04 1.69 1.55 3kwcC1 LYS 41 HD3 -0.07 0.04 -0.32 -0.04 1.68 1.30 3kwcC1 LYS 41 HE2 0.00 0.05 -0.14 -0.04 2.99 2.86 3kwcC1 LYS 41 HE3 0.19 -0.05 -0.08 -0.04 2.99 3.01 3kwcC1 ASP 42 H -0.08 0.08 0.13 -0.55 8.40 7.98 3kwcC1 ASP 42 HA -0.25 0.01 0.29 -0.75 4.63 3.92 3kwcC1 ASP 42 HB2 -0.07 -0.04 0.15 -0.04 2.71 2.71 3kwcC1 ASP 42 HB3 -0.54 0.08 -0.02 -0.04 2.70 2.17 3kwcC1 TYR 43 H -0.36 0.13 -0.15 -0.55 8.29 7.35 3kwcC1 TYR 43 HA 0.03 0.38 0.30 -0.75 4.56 4.51 3kwcC1 TYR 43 HB2 -0.00 -0.08 0.04 -0.04 3.06 2.97 3kwcC1 TYR 43 HB3 0.01 0.05 0.20 -0.04 2.98 3.19 3kwcC1 TYR 43 HD2 0.00 0.07 -0.07 -0.04 7.15 7.12 3kwcC1 TYR 43 HE2 0.00 0.02 -0.01 -0.04 6.85 6.83 3kwcC1 VAL 44 H 0.02 0.16 -0.18 -0.55 8.24 7.68 3kwcC1 VAL 44 HA 0.06 0.30 0.80 -0.75 4.13 4.53 3kwcC1 VAL 44 HB -0.02 -0.02 0.00 -0.04 2.12 2.04 3kwcC1 VAL 44 HG13 -0.02 0.01 -0.27 -0.04 0.97 0.65 3kwcC1 VAL 44 HG23 -0.07 -0.04 -0.18 -0.04 0.95 0.62 3kwcC1 HIS 45 H 0.15 0.37 0.24 -0.55 8.41 8.62 3kwcC1 HIS 45 HA 0.14 0.26 0.93 -0.75 4.63 5.21 3kwcC1 HIS 45 HB2 0.11 0.06 0.01 -0.04 3.26 3.40 3kwcC1 HIS 45 HB3 0.07 -0.10 0.16 -0.04 3.20 3.29 3kwcC1 HIS 45 HD2 0.35 0.16 0.01 -0.04 6.97 7.45 3kwcC1 HIS 45 HE1 0.21 -0.04 -0.07 -0.04 7.75 7.80 3kwcC1 ILE 46 H 0.10 0.65 0.26 -0.55 8.25 8.71 3kwcC1 ILE 46 HA -0.12 0.23 1.04 -0.75 4.18 4.58 3kwcC1 ILE 46 HB -0.02 -0.04 0.13 -0.04 1.89 1.91 3kwcC1 ILE 46 HG12 -0.05 0.02 -0.11 -0.04 1.49 1.31 3kwcC1 ILE 46 HG13 -0.02 -0.06 -0.42 -0.04 1.21 0.67 3kwcC1 ILE 46 HG23 -0.05 0.02 -0.14 -0.04 0.93 0.72 3kwcC1 ILE 46 HD13 -0.04 -0.01 -0.16 -0.04 0.88 0.64 3kwcC1 ALA 47 H -0.20 0.69 0.24 -0.55 8.40 8.59 3kwcC1 ALA 47 HA -0.44 0.06 0.34 -0.75 4.34 3.54 3kwcC1 ALA 47 HB3 -0.23 -0.03 -0.01 -0.04 1.41 1.10 3kwcC1 PRO 48 HA 0.08 0.27 0.56 -0.51 4.44 4.84 3kwcC1 PRO 48 HB2 0.04 -0.03 0.07 -0.04 2.28 2.33 3kwcC1 PRO 48 HB3 0.19 0.05 0.15 -0.04 2.02 2.37 3kwcC1 PRO 48 HG2 -0.14 0.03 0.10 -0.04 2.03 1.99 3kwcC1 PRO 48 HG3 -0.12 0.01 0.10 -0.04 2.03 1.99 3kwcC1 PRO 48 HD2 -0.28 0.04 0.20 -0.04 3.68 3.61 3kwcC1 PRO 48 HD3 -1.10 0.12 0.20 -0.04 3.65 2.83 3kwcC1 GLY 49 H 0.04 0.92 0.45 -0.55 8.43 9.29 3kwcC1 GLY 49 HA2 -0.12 0.06 0.32 -0.51 4.01 3.76 3kwcC1 GLY 49 HA3 0.08 0.01 0.46 -0.51 4.01 4.05 3kwcC1 THR 50 H -0.06 0.23 -0.04 -0.55 8.28 7.87 3kwcC1 THR 50 HA -0.05 0.00 0.53 -0.75 4.39 4.12 3kwcC1 THR 50 HB -0.05 0.00 0.02 -0.04 4.32 4.25 3kwcC1 THR 50 HG23 -0.04 0.00 -0.24 -0.04 1.22 0.90 3kwcC1 SER 51 H -0.05 0.68 0.30 -0.55 8.46 8.85 3kwcC1 SER 51 HA -0.05 0.25 0.88 -0.75 4.49 4.81 3kwcC1 SER 51 HB2 -0.08 0.02 -0.00 -0.04 3.95 3.85 3kwcC1 SER 51 HB3 -0.05 -0.01 0.18 -0.04 3.93 4.00 3kwcC1 ILE 52 H 0.00 0.71 0.26 -0.55 8.25 8.67 3kwcC1 ILE 52 HA 0.10 0.15 0.99 -0.75 4.18 4.67 3kwcC1 ILE 52 HB 0.06 0.01 0.14 -0.04 1.89 2.05 3kwcC1 ILE 52 HG12 0.00 0.01 -0.15 -0.04 1.49 1.31 3kwcC1 ILE 52 HG13 -0.00 -0.05 -0.38 -0.04 1.21 0.74 3kwcC1 ILE 52 HG23 0.24 -0.02 -0.16 -0.04 0.93 0.96 3kwcC1 ILE 52 HD13 -0.01 -0.00 -0.14 -0.04 0.88 0.69 3kwcC1 ARG 53 H 0.34 0.64 0.19 -0.55 8.46 9.08 3kwcC1 ARG 53 HA 0.06 0.14 0.95 -0.75 4.34 4.74 3kwcC1 ARG 53 HB2 0.06 0.02 -0.23 -0.04 1.90 1.72 3kwcC1 ARG 53 HB3 0.28 0.02 0.18 -0.04 1.80 2.24 3kwcC1 ARG 53 HG2 0.20 -0.17 -0.08 -0.04 1.67 1.57 3kwcC1 ARG 53 HG3 0.04 0.05 -0.07 -0.04 1.67 1.65 3kwcC1 ARG 53 HD2 0.01 0.00 -0.06 -0.04 3.22 3.13 3kwcC1 ARG 53 HD3 -0.04 0.05 -0.10 -0.04 3.22 3.09 3kwcC1 ALA 54 H -0.15 0.82 0.13 -0.55 8.40 8.66 3kwcC1 ALA 54 HA -0.56 0.22 0.79 -0.75 4.34 4.03 3kwcC1 ALA 54 HB3 -0.88 -0.04 0.03 -0.04 1.41 0.48 3kwcC1 ASP 55 H 0.03 0.14 -0.26 -0.55 8.40 7.76 3kwcC1 ASP 55 HA 0.06 0.20 0.83 -0.75 4.63 4.97 3kwcC1 ASP 55 HB2 0.13 0.05 0.03 -0.04 2.71 2.87 3kwcC1 ASP 55 HB3 0.06 0.01 -0.08 -0.04 2.70 2.65 3kwcC1 GLU 56 H 0.02 0.01 0.00 -0.55 8.60 8.09 3kwcC1 GLU 56 HA 0.22 0.00 0.76 -0.75 4.29 4.51 3kwcC1 GLU 56 HB2 -0.20 0.00 0.27 -0.04 2.09 2.12 3kwcC1 GLU 56 HB3 -0.18 0.00 0.10 -0.04 1.99 1.86 3kwcC1 GLU 56 HG2 0.07 0.01 0.03 -0.04 2.34 2.40 3kwcC1 GLU 56 HG3 0.27 -0.04 -0.07 -0.04 2.34 2.46 3kwcC1 GLY 57 H -0.16 0.37 -0.14 -0.55 8.43 7.96 3kwcC1 GLY 57 HA2 -0.03 0.24 0.54 -0.51 4.01 4.26 3kwcC1 GLY 57 HA3 0.02 0.03 0.03 -0.51 4.01 3.58 3kwcC1 THR 58 H 0.05 0.41 0.14 -0.55 8.28 8.33 3kwcC1 THR 58 HA -0.10 -0.03 0.38 -0.75 4.39 3.88 3kwcC1 THR 58 HB -0.10 0.17 -0.39 -0.04 4.32 3.96 3kwcC1 THR 58 HG23 0.06 0.02 -0.18 -0.04 1.22 1.08 3kwcC1 PRO 59 HA -0.05 0.12 0.47 -0.51 4.44 4.47 3kwcC1 PRO 59 HB2 0.21 0.10 0.04 -0.04 2.28 2.59 3kwcC1 PRO 59 HB3 0.02 -0.00 0.16 -0.04 2.02 2.16 3kwcC1 PRO 59 HG2 -0.34 0.02 0.11 -0.04 2.03 1.78 3kwcC1 PRO 59 HG3 -0.15 0.01 0.11 -0.04 2.03 1.96 3kwcC1 PRO 59 HD2 -0.06 0.11 0.50 -0.04 3.68 4.19 3kwcC1 PRO 59 HD3 -0.05 0.11 0.11 -0.04 3.65 3.78 3kwcC1 PHE 60 H 0.10 0.57 0.34 -0.55 8.34 8.80 3kwcC1 PHE 60 HA 0.19 0.16 1.01 -0.75 4.62 5.22 3kwcC1 PHE 60 HB2 0.03 -0.06 0.06 -0.04 3.15 3.14 3kwcC1 PHE 60 HB3 0.01 0.04 -0.05 -0.04 3.06 3.01 3kwcC1 PHE 60 HD2 0.04 -0.02 -0.31 -0.04 7.28 6.94 3kwcC1 PHE 60 HE2 -0.03 -0.06 -0.43 -0.04 7.38 6.82 3kwcC1 PHE 60 HZ -0.13 0.02 -0.19 -0.04 7.32 6.98 3kwcC1 HIS 61 H 0.10 0.72 0.34 -0.55 8.41 9.02 3kwcC1 HIS 61 HA -0.09 0.22 0.98 -0.75 4.63 4.99 3kwcC1 HIS 61 HB2 -0.49 0.02 -0.04 -0.04 3.26 2.71 3kwcC1 HIS 61 HB3 -0.75 -0.06 0.19 -0.04 3.20 2.54 3kwcC1 HIS 61 HD2 -1.92 0.10 -0.25 -0.04 6.97 4.85 3kwcC1 HIS 61 HE1 -0.15 -0.03 -0.09 -0.04 7.75 7.44 3kwcC1 ILE 62 H -0.53 0.71 0.27 -0.55 8.25 8.15 3kwcC1 ILE 62 HA -0.42 0.20 0.98 -0.75 4.18 4.19 3kwcC1 ILE 62 HB -0.21 -0.05 0.12 -0.04 1.89 1.71 3kwcC1 ILE 62 HG12 -0.17 0.05 -0.18 -0.04 1.49 1.15 3kwcC1 ILE 62 HG13 -0.12 -0.11 -0.46 -0.04 1.21 0.48 3kwcC1 ILE 62 HG23 -0.16 0.03 -0.16 -0.04 0.93 0.59 3kwcC1 ILE 62 HD13 -0.07 0.00 -0.18 -0.04 0.88 0.60 3kwcC1 GLY 63 H -0.40 0.50 0.08 -0.55 8.43 8.06 3kwcC1 GLY 63 HA2 -0.35 -0.02 0.15 -0.51 4.01 3.27 3kwcC1 GLY 63 HA3 -0.21 -0.06 -0.05 -0.51 4.01 3.19 3kwcC1 SER 64 H -0.04 0.04 0.13 -0.55 8.46 8.04 3kwcC1 SER 64 HA -0.02 0.30 0.36 -0.75 4.49 4.38 3kwcC1 SER 64 HB2 0.11 0.10 0.05 -0.04 3.95 4.16 3kwcC1 SER 64 HB3 0.02 -0.12 0.16 -0.04 3.93 3.95 3kwcC1 ARG 65 H 0.09 0.59 0.15 -0.55 8.46 8.74 3kwcC1 ARG 65 HA 0.09 0.00 0.36 -0.75 4.34 4.03 3kwcC1 ARG 65 HB2 0.02 0.00 0.09 -0.04 1.90 1.97 3kwcC1 ARG 65 HB3 0.01 0.00 0.20 -0.04 1.80 1.97 3kwcC1 ARG 65 HG2 0.05 0.00 0.03 -0.04 1.67 1.71 3kwcC1 ARG 65 HG3 0.13 -0.11 -0.24 -0.04 1.67 1.41 3kwcC1 ARG 65 HD2 0.01 0.00 -0.07 -0.04 3.22 3.12 3kwcC1 ARG 65 HD3 -0.04 0.00 -0.01 -0.04 3.22 3.13 3kwcC1 THR 66 H -0.01 0.27 -0.26 -0.55 8.28 7.72 3kwcC1 THR 66 HA -0.03 0.22 0.82 -0.75 4.39 4.65 3kwcC1 THR 66 HB -0.10 0.20 -0.02 -0.04 4.32 4.36 3kwcC1 THR 66 HG23 -0.10 0.01 -0.21 -0.04 1.22 0.88 3kwcC1 ASN 67 H -0.03 0.52 0.36 -0.55 8.53 8.83 3kwcC1 ASN 67 HA 0.03 0.21 1.08 -0.75 4.76 5.33 3kwcC1 ASN 67 HB2 0.05 0.01 0.04 -0.04 2.88 2.95 3kwcC1 ASN 67 HB3 0.08 0.00 -0.01 -0.04 2.79 2.82 3kwcC1 ASN 67 HD21 0.00 -0.07 -0.14 -0.04 7.03 6.78 3kwcC1 ASN 67 HD22 0.02 0.06 -0.01 -0.04 7.74 7.76 3kwcC1 ILE 68 H -0.07 0.86 0.34 -0.55 8.25 8.83 3kwcC1 ILE 68 HA -0.09 0.19 0.95 -0.75 4.18 4.47 3kwcC1 ILE 68 HB -0.08 -0.06 0.22 -0.04 1.89 1.93 3kwcC1 ILE 68 HG12 -0.07 -0.03 -0.34 -0.04 1.49 1.00 3kwcC1 ILE 68 HG13 -0.07 -0.02 -0.13 -0.04 1.21 0.95 3kwcC1 ILE 68 HG23 -0.08 0.02 -0.10 -0.04 0.93 0.73 3kwcC1 ILE 68 HD13 -0.10 0.01 -0.14 -0.04 0.88 0.62 3kwcC1 GLN 69 H -0.13 0.64 0.17 -0.55 8.47 8.61 3kwcC1 GLN 69 HA -0.16 0.07 0.34 -0.75 4.36 3.86 3kwcC1 GLN 69 HB2 -0.30 -0.03 -0.04 -0.04 2.15 1.75 3kwcC1 GLN 69 HB3 -0.43 -0.15 0.15 -0.04 2.02 1.55 3kwcC1 GLN 69 HG2 -0.13 0.02 -0.13 -0.04 2.40 2.12 3kwcC1 GLN 69 HG3 -0.14 0.12 -0.21 -0.04 2.39 2.11 3kwcC1 GLN 69 HE21 0.01 -0.01 -0.07 -0.04 6.97 6.85 3kwcC1 GLN 69 HE22 -0.05 0.03 -0.14 -0.04 7.69 7.50 3kwcC1 ASP 70 H 0.04 0.04 0.13 -0.55 8.40 8.06 3kwcC1 ASP 70 HA -0.02 0.27 0.11 -0.75 4.63 4.23 3kwcC1 ASP 70 HB2 0.11 -0.08 0.07 -0.04 2.71 2.77 3kwcC1 ASP 70 HB3 0.03 0.15 0.09 -0.04 2.70 2.93 3kwcC1 GLY 71 H -0.01 0.31 0.03 -0.55 8.43 8.22 3kwcC1 GLY 71 HA2 -0.01 0.25 0.28 -0.51 4.01 4.02 3kwcC1 GLY 71 HA3 0.00 -0.02 0.27 -0.51 4.01 3.75 3kwcC1 VAL 72 H -0.03 0.20 -0.46 -0.55 8.24 7.40 3kwcC1 VAL 72 HA -0.03 0.23 0.46 -0.75 4.13 4.04 3kwcC1 VAL 72 HB -0.06 -0.01 -0.05 -0.04 2.12 1.96 3kwcC1 VAL 72 HG13 -0.06 0.00 -0.30 -0.04 0.97 0.58 3kwcC1 VAL 72 HG23 -0.06 -0.03 -0.16 -0.04 0.95 0.66 3kwcC1 VAL 73 H -0.03 0.49 0.32 -0.55 8.24 8.47 3kwcC1 VAL 73 HA -0.03 0.28 1.04 -0.75 4.13 4.67 3kwcC1 VAL 73 HB -0.02 -0.03 0.15 -0.04 2.12 2.18 3kwcC1 VAL 73 HG13 -0.03 -0.02 -0.14 -0.04 0.97 0.75 3kwcC1 VAL 73 HG23 -0.04 0.03 -0.06 -0.04 0.95 0.84 3kwcC1 ILE 74 H -0.01 0.66 0.39 -0.55 8.25 8.75 3kwcC1 ILE 74 HA -0.11 0.34 0.99 -0.75 4.18 4.64 3kwcC1 ILE 74 HB -0.04 -0.11 0.15 -0.04 1.89 1.85 3kwcC1 ILE 74 HG12 -0.13 0.03 -0.02 -0.04 1.49 1.33 3kwcC1 ILE 74 HG13 -0.08 -0.04 -0.47 -0.04 1.21 0.58 3kwcC1 ILE 74 HG23 -0.63 0.01 -0.11 -0.04 0.93 0.17 3kwcC1 ILE 74 HD13 -0.11 -0.01 -0.13 -0.04 0.88 0.59 3kwcC1 HIS 75 H -0.21 0.53 0.36 -0.55 8.41 8.55 3kwcC1 HIS 75 HA 0.13 0.28 0.78 -0.75 4.63 5.08 3kwcC1 HIS 75 HB2 -0.10 0.03 -0.22 -0.04 3.26 2.93 3kwcC1 HIS 75 HB3 -0.52 -0.01 -0.04 -0.04 3.20 2.60 3kwcC1 HIS 75 HD2 0.06 0.18 0.23 -0.04 6.97 7.40 3kwcC1 HIS 75 HE1 0.06 -0.01 0.04 -0.04 7.75 7.79 3kwcC1 GLY 76 H -1.06 0.23 0.25 -0.55 8.43 7.30 3kwcC1 GLY 76 HA2 -0.17 0.10 0.80 -0.51 4.01 4.23 3kwcC1 GLY 76 HA3 -0.01 0.05 0.26 -0.51 4.01 3.79 3kwcC1 LEU 77 H 0.22 0.52 0.03 -0.55 8.37 8.60 3kwcC1 LEU 77 HA 0.08 -0.02 0.63 -0.75 4.35 4.28 3kwcC1 LEU 77 HB2 0.11 0.19 0.12 -0.04 1.64 2.02 3kwcC1 LEU 77 HB3 0.05 -0.11 0.12 -0.04 1.64 1.66 3kwcC1 LEU 77 HG 0.42 0.25 0.20 -0.04 1.64 2.47 3kwcC1 LEU 77 HD13 0.18 -0.02 0.10 -0.04 0.93 1.15 3kwcC1 LEU 77 HD23 0.15 -0.03 0.03 -0.04 0.89 0.99 3kwcC1 GLN 78 H -0.15 0.08 0.15 -0.55 8.47 8.00 3kwcC1 GLN 78 HA -0.33 0.09 0.00 -0.75 4.36 3.37 3kwcC1 GLN 78 HB2 -0.60 -0.04 0.12 -0.04 2.15 1.60 3kwcC1 GLN 78 HB3 -0.37 -0.05 0.09 -0.04 2.02 1.65 3kwcC1 GLN 78 HG2 -1.36 0.12 -0.03 -0.04 2.40 1.08 3kwcC1 GLN 78 HG3 -1.72 -0.03 0.00 -0.04 2.39 0.60 3kwcC1 GLN 78 HE21 -0.04 -0.02 -0.07 -0.04 6.97 6.80 3kwcC1 GLN 78 HE22 -0.25 0.09 -0.03 -0.04 7.69 7.46 3kwcC1 GLN 79 H -0.11 -0.01 -0.07 -0.55 8.47 7.74 3kwcC1 GLN 79 HA -0.05 0.14 0.66 -0.75 4.36 4.36 3kwcC1 GLN 79 HB2 -0.04 -0.02 0.04 -0.04 2.15 2.09 3kwcC1 GLN 79 HB3 -0.03 -0.00 0.03 -0.04 2.02 1.98 3kwcC1 GLN 79 HG2 -0.10 -0.08 -0.06 -0.04 2.40 2.11 3kwcC1 GLN 79 HG3 -0.05 0.01 -0.00 -0.04 2.39 2.31 3kwcC1 GLN 79 HE21 -0.01 0.02 -0.01 -0.04 6.97 6.93 3kwcC1 GLN 79 HE22 -0.02 -0.01 -0.01 -0.04 7.69 7.61 3kwcC1 GLY 80 H -0.01 0.06 0.06 -0.55 8.43 7.99 3kwcC1 GLY 80 HA2 0.00 -0.06 0.38 -0.51 4.01 3.83 3kwcC1 GLY 80 HA3 0.02 0.17 0.70 -0.51 4.01 4.38 3kwcC1 ARG 81 H 0.02 0.15 0.18 -0.55 8.46 8.25 3kwcC1 ARG 81 HA 0.08 0.32 0.97 -0.75 4.34 4.95 3kwcC1 ARG 81 HB2 0.02 -0.08 -0.03 -0.04 1.90 1.78 3kwcC1 ARG 81 HB3 0.05 0.01 -0.01 -0.04 1.80 1.82 3kwcC1 ARG 81 HG2 0.02 -0.17 -0.48 -0.04 1.67 1.01 3kwcC1 ARG 81 HG3 0.02 -0.02 -0.15 -0.04 1.67 1.48 3kwcC1 ARG 81 HD2 0.07 -0.12 -0.53 -0.04 3.22 2.59 3kwcC1 ARG 81 HD3 0.08 0.20 -0.26 -0.04 3.22 3.19 3kwcC1 VAL 82 H 0.14 0.71 0.29 -0.55 8.24 8.83 3kwcC1 VAL 82 HA 0.03 0.15 0.73 -0.75 4.13 4.28 3kwcC1 VAL 82 HB 0.20 0.02 -0.16 -0.04 2.12 2.14 3kwcC1 VAL 82 HG13 0.10 0.02 -0.13 -0.04 0.97 0.91 3kwcC1 VAL 82 HG23 0.09 -0.01 -0.33 -0.04 0.95 0.66 3kwcC1 ILE 83 H -0.04 0.16 0.07 -0.55 8.25 7.88 3kwcC1 ILE 83 HA 0.01 0.20 0.77 -0.75 4.18 4.40 3kwcC1 ILE 83 HB -0.12 -0.03 0.09 -0.04 1.89 1.79 3kwcC1 ILE 83 HG12 -0.05 -0.04 -0.03 -0.04 1.49 1.32 3kwcC1 ILE 83 HG13 -0.06 0.02 -0.05 -0.04 1.21 1.08 3kwcC1 ILE 83 HG23 -0.09 0.07 -0.13 -0.04 0.93 0.74 3kwcC1 ILE 83 HD13 -0.02 0.01 -0.27 -0.04 0.88 0.57 3kwcC1 GLY 84 H 0.01 0.63 0.25 -0.55 8.43 8.77 3kwcC1 GLY 84 HA2 -1.37 0.11 0.54 -0.51 4.01 2.78 3kwcC1 GLY 84 HA3 -1.06 -0.00 0.30 -0.51 4.01 2.75 3kwcC1 ASP 85 H -2.18 0.14 0.11 -0.55 8.40 5.92 3kwcC1 ASP 85 HA -0.27 0.19 0.44 -0.75 4.63 4.23 3kwcC1 ASP 85 HB2 0.03 -0.03 0.05 -0.04 2.71 2.73 3kwcC1 ASP 85 HB3 -0.02 0.06 0.11 -0.04 2.70 2.81 3kwcC1 ASP 86 H -0.37 -0.01 -0.30 -0.55 8.40 7.17 3kwcC1 ASP 86 HA 0.02 0.21 0.72 -0.75 4.63 4.82 3kwcC1 ASP 86 HB2 0.11 0.07 0.07 -0.04 2.71 2.92 3kwcC1 ASP 86 HB3 0.17 -0.01 0.01 -0.04 2.70 2.83 3kwcC1 GLY 87 H -0.14 0.31 -0.40 -0.55 8.43 7.66 3kwcC1 GLY 87 HA2 -0.06 0.06 0.21 -0.51 4.01 3.71 3kwcC1 GLY 87 HA3 -0.03 0.12 0.48 -0.51 4.01 4.07 3kwcC1 GLN 88 H 0.04 -0.07 -0.15 -0.55 8.47 7.74 3kwcC1 GLN 88 HA -0.03 0.22 0.80 -0.75 4.36 4.60 3kwcC1 GLN 88 HB2 0.17 -0.11 -0.08 -0.04 2.15 2.08 3kwcC1 GLN 88 HB3 -0.15 0.09 0.02 -0.04 2.02 1.94 3kwcC1 GLN 88 HG2 -0.00 0.05 -0.06 -0.04 2.40 2.34 3kwcC1 GLN 88 HG3 0.04 0.06 -0.46 -0.04 2.39 1.99 3kwcC1 GLN 88 HE21 0.10 -0.01 -0.05 -0.04 6.97 6.97 3kwcC1 GLN 88 HE22 -0.01 0.04 -0.04 -0.04 7.69 7.64 3kwcC1 GLU 89 H -0.12 0.16 0.13 -0.55 8.60 8.23 3kwcC1 GLU 89 HA 0.03 0.22 0.80 -0.75 4.29 4.59 3kwcC1 GLU 89 HB2 -0.06 -0.01 0.11 -0.04 2.09 2.08 3kwcC1 GLU 89 HB3 -0.01 0.05 -0.06 -0.04 1.99 1.92 3kwcC1 GLU 89 HG2 -0.00 0.02 -0.17 -0.04 2.34 2.15 3kwcC1 GLU 89 HG3 -0.02 -0.02 -0.09 -0.04 2.34 2.16 3kwcC1 TYR 90 H 0.21 0.62 0.32 -0.55 8.29 8.89 3kwcC1 TYR 90 HA 0.16 0.23 0.81 -0.75 4.56 5.00 3kwcC1 TYR 90 HB2 0.27 -0.07 -0.23 -0.04 3.06 2.99 3kwcC1 TYR 90 HB3 0.27 0.05 -0.21 -0.04 2.98 3.06 3kwcC1 TYR 90 HD2 0.21 0.03 -0.37 -0.04 7.15 6.97 3kwcC1 TYR 90 HE2 0.19 -0.06 -0.19 -0.04 6.85 6.75 3kwcC1 SER 91 H 0.29 0.42 -0.01 -0.55 8.46 8.62 3kwcC1 SER 91 HA 0.16 0.21 0.80 -0.75 4.49 4.90 3kwcC1 SER 91 HB2 0.16 0.05 -0.02 -0.04 3.95 4.10 3kwcC1 SER 91 HB3 0.40 0.04 -0.21 -0.04 3.93 4.12 3kwcC1 VAL 92 H 0.38 0.35 0.13 -0.55 8.24 8.55 3kwcC1 VAL 92 HA 0.07 0.28 0.90 -0.75 4.13 4.63 3kwcC1 VAL 92 HB -0.51 -0.09 0.07 -0.04 2.12 1.55 3kwcC1 VAL 92 HG13 -0.22 0.01 -0.24 -0.04 0.97 0.48 3kwcC1 VAL 92 HG23 -0.44 -0.00 -0.24 -0.04 0.95 0.24 3kwcC1 TRP 93 H 0.21 0.78 0.25 -0.55 7.97 8.66 3kwcC1 TRP 93 HA -0.17 0.13 0.92 -0.75 4.62 4.74 3kwcC1 TRP 93 HB2 -0.16 -0.00 -0.07 -0.04 3.23 2.95 3kwcC1 TRP 93 HB3 -0.09 0.00 0.14 -0.04 3.23 3.25 3kwcC1 TRP 93 HD1 -0.94 -0.05 -0.26 -0.04 7.22 5.93 3kwcC1 TRP 93 HE1 -0.29 -0.06 -0.09 -0.04 10.20 9.72 3kwcC1 TRP 93 HE3 -1.37 0.12 -0.04 -0.04 7.59 6.25 3kwcC1 TRP 93 HZ2 -0.15 0.04 -0.00 -0.04 7.44 7.28 3kwcC1 TRP 93 HZ3 -0.85 0.08 -0.05 -0.04 7.13 6.27 3kwcC1 TRP 93 HH2 -0.42 0.07 -0.04 -0.04 7.19 6.77 3kwcC1 ILE 94 H -0.45 0.88 0.26 -0.55 8.25 8.40 3kwcC1 ILE 94 HA -0.25 0.16 0.87 -0.75 4.18 4.20 3kwcC1 ILE 94 HB -0.27 0.01 0.22 -0.04 1.89 1.81 3kwcC1 ILE 94 HG12 -0.13 0.02 -0.07 -0.04 1.49 1.27 3kwcC1 ILE 94 HG13 -0.17 -0.08 -0.35 -0.04 1.21 0.56 3kwcC1 ILE 94 HG23 -0.16 0.03 -0.11 -0.04 0.93 0.64 3kwcC1 ILE 94 HD13 -0.15 0.00 -0.11 -0.04 0.88 0.59 3kwcC1 GLY 95 H -0.23 0.61 0.09 -0.55 8.43 8.35 3kwcC1 GLY 95 HA2 -0.40 0.00 0.31 -0.51 4.01 3.41 3kwcC1 GLY 95 HA3 -0.03 -0.05 0.26 -0.51 4.01 3.68 3kwcC1 ASP 96 H 0.02 0.05 0.14 -0.55 8.40 8.06 3kwcC1 ASP 96 HA -0.05 0.15 0.45 -0.75 4.63 4.43 3kwcC1 ASP 96 HB2 0.04 -0.04 0.07 -0.04 2.71 2.73 3kwcC1 ASP 96 HB3 0.02 0.15 0.07 -0.04 2.70 2.90 3kwcC1 ASN 97 H -0.01 0.60 0.05 -0.55 8.53 8.63 3kwcC1 ASN 97 HA -0.00 0.25 0.23 -0.75 4.76 4.49 3kwcC1 ASN 97 HB2 0.01 -0.03 -0.04 -0.04 2.88 2.79 3kwcC1 ASN 97 HB3 0.00 0.02 0.16 -0.04 2.79 2.94 3kwcC1 ASN 97 HD21 0.00 -0.02 -0.02 -0.04 7.03 6.95 3kwcC1 ASN 97 HD22 -0.00 0.03 0.02 -0.04 7.74 7.75 3kwcC1 VAL 98 H -0.04 0.11 -0.27 -0.55 8.24 7.48 3kwcC1 VAL 98 HA -0.01 0.31 0.79 -0.75 4.13 4.47 3kwcC1 VAL 98 HB -0.08 -0.00 -0.13 -0.04 2.12 1.86 3kwcC1 VAL 98 HG13 -0.07 -0.00 -0.29 -0.04 0.97 0.57 3kwcC1 VAL 98 HG23 -0.04 -0.06 -0.27 -0.04 0.95 0.54 3kwcC1 SER 99 H -0.02 0.66 0.28 -0.55 8.46 8.83 3kwcC1 SER 99 HA -0.07 0.16 0.94 -0.75 4.49 4.77 3kwcC1 SER 99 HB2 -0.03 -0.05 0.23 -0.04 3.95 4.05 3kwcC1 SER 99 HB3 -0.09 -0.03 -0.03 -0.04 3.93 3.74 3kwcC1 ILE 100 H -0.11 0.71 0.17 -0.55 8.25 8.48 3kwcC1 ILE 100 HA -0.15 0.13 0.87 -0.75 4.18 4.27 3kwcC1 ILE 100 HB -0.10 -0.02 0.29 -0.04 1.89 2.02 3kwcC1 ILE 100 HG12 -0.10 0.01 -0.13 -0.04 1.49 1.23 3kwcC1 ILE 100 HG13 -0.11 -0.02 -0.07 -0.04 1.21 0.98 3kwcC1 ILE 100 HG23 -0.08 0.01 -0.10 -0.04 0.93 0.72 3kwcC1 ILE 100 HD13 -0.09 0.01 -0.16 -0.04 0.88 0.60 3kwcC1 THR 101 H -0.19 0.59 0.11 -0.55 8.28 8.24 3kwcC1 THR 101 HA -0.19 0.04 0.26 -0.75 4.39 3.75 3kwcC1 THR 101 HB 0.15 -0.18 0.10 -0.04 4.32 4.36 3kwcC1 THR 101 HG23 -0.33 0.03 -0.15 -0.04 1.22 0.73 3kwcC1 HIS 102 H -0.25 0.07 0.11 -0.55 8.41 7.78 3kwcC1 HIS 102 HA -0.05 0.10 0.19 -0.75 4.63 4.12 3kwcC1 HIS 102 HB2 -0.31 -0.05 0.14 -0.04 3.26 3.00 3kwcC1 HIS 102 HB3 -0.15 0.11 0.05 -0.04 3.20 3.18 3kwcC1 HIS 102 HD2 -0.93 -0.02 0.07 -0.04 6.97 6.05 3kwcC1 HIS 102 HE1 -0.04 0.04 0.05 -0.04 7.75 7.76 3kwcC1 MET 103 H 0.02 0.58 0.12 -0.55 8.47 8.65 3kwcC1 MET 103 HA 0.00 0.20 0.12 -0.75 4.52 4.09 3kwcC1 MET 103 HB2 0.03 0.03 -0.08 -0.04 2.15 2.09 3kwcC1 MET 103 HB3 -0.01 0.02 0.16 -0.04 2.03 2.17 3kwcC1 MET 103 HG2 -0.00 0.08 -0.00 -0.04 2.63 2.66 3kwcC1 MET 103 HG3 0.02 -0.07 -0.18 -0.04 2.56 2.28 3kwcC1 MET 103 HE3 -0.03 -0.00 -0.04 -0.04 2.10 1.99 3kwcC1 ALA 104 H 0.00 0.38 -0.32 -0.55 8.40 7.92 3kwcC1 ALA 104 HA 0.00 0.13 0.61 -0.75 4.34 4.33 3kwcC1 ALA 104 HB3 -0.04 -0.01 -0.03 -0.04 1.41 1.30 3kwcC1 LEU 105 H -0.01 0.58 0.30 -0.55 8.37 8.70 3kwcC1 LEU 105 HA -0.02 0.27 0.97 -0.75 4.35 4.82 3kwcC1 LEU 105 HB2 -0.01 0.05 -0.01 -0.04 1.64 1.63 3kwcC1 LEU 105 HB3 0.00 -0.04 0.12 -0.04 1.64 1.68 3kwcC1 LEU 105 HG 0.04 -0.05 -0.31 -0.04 1.64 1.28 3kwcC1 LEU 105 HD13 0.03 0.04 -0.11 -0.04 0.93 0.84 3kwcC1 LEU 105 HD23 -0.03 -0.01 -0.08 -0.04 0.89 0.73 3kwcC1 ILE 106 H -0.04 0.57 0.27 -0.55 8.25 8.50 3kwcC1 ILE 106 HA 0.02 0.20 1.04 -0.75 4.18 4.70 3kwcC1 ILE 106 HB -0.12 -0.04 0.15 -0.04 1.89 1.85 3kwcC1 ILE 106 HG12 -0.06 0.03 -0.19 -0.04 1.49 1.22 3kwcC1 ILE 106 HG13 -0.08 -0.03 -0.10 -0.04 1.21 0.96 3kwcC1 ILE 106 HG23 -0.06 -0.01 -0.14 -0.04 0.93 0.68 3kwcC1 ILE 106 HD13 -0.03 0.04 -0.23 -0.04 0.88 0.63 3kwcC1 HIS 107 H 0.17 0.85 0.32 -0.55 8.41 9.20 3kwcC1 HIS 107 HA -0.00 0.22 1.05 -0.75 4.63 5.14 3kwcC1 HIS 107 HB2 -0.06 -0.02 -0.17 -0.04 3.26 2.97 3kwcC1 HIS 107 HB3 0.08 -0.05 0.10 -0.04 3.20 3.28 3kwcC1 HIS 107 HD2 -0.09 0.01 -0.13 -0.04 6.97 6.72 3kwcC1 HIS 107 HE1 0.07 -0.06 -0.28 -0.04 7.75 7.43 3kwcC1 GLY 108 H -0.13 0.68 0.47 -0.55 8.43 8.90 3kwcC1 GLY 108 HA2 0.12 -0.01 0.38 -0.51 4.01 3.98 3kwcC1 GLY 108 HA3 0.07 0.04 0.38 -0.51 4.01 3.99 3kwcC1 PRO 109 HA 0.11 0.31 0.52 -0.51 4.44 4.86 3kwcC1 PRO 109 HB2 0.02 -0.05 0.01 -0.04 2.28 2.22 3kwcC1 PRO 109 HB3 0.06 0.02 -0.26 -0.04 2.02 1.80 3kwcC1 PRO 109 HG2 0.00 -0.03 0.10 -0.04 2.03 2.06 3kwcC1 PRO 109 HG3 0.05 0.22 0.08 -0.04 2.03 2.34 3kwcC1 PRO 109 HD2 0.02 -0.03 0.31 -0.04 3.68 3.94 3kwcC1 PRO 109 HD3 0.15 0.15 0.56 -0.04 3.65 4.47 3kwcC1 ALA 110 H 0.12 0.61 0.30 -0.55 8.40 8.88 3kwcC1 ALA 110 HA 0.11 0.31 0.93 -0.75 4.34 4.93 3kwcC1 ALA 110 HB3 0.07 0.03 -0.19 -0.04 1.41 1.28 3kwcC1 TYR 111 H 0.21 0.54 0.32 -0.55 8.29 8.82 3kwcC1 TYR 111 HA 0.21 0.20 0.92 -0.75 4.56 5.14 3kwcC1 TYR 111 HB2 0.06 -0.01 -0.07 -0.04 3.06 3.01 3kwcC1 TYR 111 HB3 0.04 -0.03 0.16 -0.04 2.98 3.11 3kwcC1 TYR 111 HD2 -0.06 0.00 -0.27 -0.04 7.15 6.78 3kwcC1 TYR 111 HE2 -0.27 -0.06 -0.09 -0.04 6.85 6.39 3kwcC1 ILE 112 H -0.12 0.68 0.23 -0.55 8.25 8.49 3kwcC1 ILE 112 HA 0.08 0.23 0.89 -0.75 4.18 4.62 3kwcC1 ILE 112 HB -0.08 -0.04 0.20 -0.04 1.89 1.94 3kwcC1 ILE 112 HG12 0.03 0.02 -0.03 -0.04 1.49 1.47 3kwcC1 ILE 112 HG13 0.04 -0.05 -0.58 -0.04 1.21 0.59 3kwcC1 ILE 112 HG23 -0.02 0.02 -0.12 -0.04 0.93 0.77 3kwcC1 ILE 112 HD13 -0.03 0.00 -0.11 -0.04 0.88 0.70 3kwcC1 GLY 113 H 0.13 0.63 0.05 -0.55 8.43 8.69 3kwcC1 GLY 113 HA2 0.00 -0.01 0.34 -0.51 4.01 3.83 3kwcC1 GLY 113 HA3 0.18 -0.02 0.26 -0.51 4.01 3.93 3kwcC1 ASP 114 H 0.13 0.07 0.20 -0.55 8.40 8.24 3kwcC1 ASP 114 HA 0.03 0.16 0.40 -0.75 4.63 4.47 3kwcC1 ASP 114 HB2 0.08 -0.03 0.13 -0.04 2.71 2.85 3kwcC1 ASP 114 HB3 0.05 0.13 0.03 -0.04 2.70 2.86 3kwcC1 GLY 115 H 0.02 0.53 0.08 -0.55 8.43 8.51 3kwcC1 GLY 115 HA2 0.03 0.22 0.38 -0.51 4.01 4.12 3kwcC1 GLY 115 HA3 0.04 -0.01 0.48 -0.51 4.01 4.01 3kwcC1 CYS 116 H 0.03 0.19 -0.18 -0.55 8.50 7.99 3kwcC1 CYS 116 HA 0.08 0.24 0.43 -0.75 4.58 4.59 3kwcC1 CYS 116 HB2 0.01 0.01 -0.00 -0.04 2.97 2.95 3kwcC1 CYS 116 HB3 0.03 0.03 -0.12 -0.04 2.97 2.87 3kwcC1 PHE 117 H 0.19 0.61 0.42 -0.55 8.34 9.01 3kwcC1 PHE 117 HA -0.03 0.09 0.89 -0.75 4.62 4.83 3kwcC1 PHE 117 HB2 -0.04 0.02 0.14 -0.04 3.15 3.23 3kwcC1 PHE 117 HB3 0.06 -0.07 0.27 -0.04 3.06 3.27 3kwcC1 PHE 117 HD2 -0.06 0.03 -0.08 -0.04 7.28 7.12 3kwcC1 PHE 117 HE2 -0.05 -0.05 -0.06 -0.04 7.38 7.18 3kwcC1 PHE 117 HZ -0.01 -0.07 -0.06 -0.04 7.32 7.13 3kwcC1 ILE 118 H -0.46 0.72 0.25 -0.55 8.25 8.21 3kwcC1 ILE 118 HA -0.11 0.13 1.03 -0.75 4.18 4.47 3kwcC1 ILE 118 HB -0.16 -0.05 0.23 -0.04 1.89 1.87 3kwcC1 ILE 118 HG12 -0.08 -0.03 -0.33 -0.04 1.49 1.02 3kwcC1 ILE 118 HG13 -0.06 -0.02 -0.12 -0.04 1.21 0.97 3kwcC1 ILE 118 HG23 -0.05 0.02 -0.16 -0.04 0.93 0.70 3kwcC1 ILE 118 HD13 -0.00 0.04 -0.16 -0.04 0.88 0.72 3kwcC1 GLY 119 H -0.08 0.45 0.07 -0.55 8.43 8.32 3kwcC1 GLY 119 HA2 -0.34 -0.06 0.13 -0.51 4.01 3.23 3kwcC1 GLY 119 HA3 0.02 0.03 0.16 -0.51 4.01 3.71 3kwcC1 PHE 120 H -0.09 0.03 0.04 -0.55 8.34 7.77 3kwcC1 PHE 120 HA 0.07 0.17 0.21 -0.75 4.62 4.32 3kwcC1 PHE 120 HB2 0.19 -0.08 0.11 -0.04 3.15 3.34 3kwcC1 PHE 120 HB3 0.16 0.11 0.04 -0.04 3.06 3.32 3kwcC1 PHE 120 HD2 0.13 -0.00 0.01 -0.04 7.28 7.38 3kwcC1 PHE 120 HE2 0.20 0.00 0.02 -0.04 7.38 7.56 3kwcC1 PHE 120 HZ 0.27 0.02 0.01 -0.04 7.32 7.58 3kwcC1 ARG 121 H 0.14 0.56 0.13 -0.55 8.46 8.73 3kwcC1 ARG 121 HA 0.01 0.25 0.18 -0.75 4.34 4.02 3kwcC1 ARG 121 HB2 0.02 -0.11 -0.37 -0.04 1.90 1.40 3kwcC1 ARG 121 HB3 -0.24 -0.04 0.15 -0.04 1.80 1.63 3kwcC1 ARG 121 HG2 -0.15 0.04 0.11 -0.04 1.67 1.63 3kwcC1 ARG 121 HG3 -0.08 0.03 0.04 -0.04 1.67 1.62 3kwcC1 ARG 121 HD2 -0.94 -0.03 0.02 -0.04 3.22 2.23 3kwcC1 ARG 121 HD3 -0.24 0.00 0.01 -0.04 3.22 2.96 3kwcC1 SER 122 H 0.04 0.25 -0.16 -0.55 8.46 8.05 3kwcC1 SER 122 HA 0.03 0.32 0.89 -0.75 4.49 4.98 3kwcC1 SER 122 HB2 0.01 0.09 -0.11 -0.04 3.95 3.90 3kwcC1 SER 122 HB3 0.02 -0.02 -0.05 -0.04 3.93 3.84 3kwcC1 THR 123 H 0.02 0.57 0.32 -0.55 8.28 8.64 3kwcC1 THR 123 HA 0.02 0.29 1.11 -0.75 4.39 5.07 3kwcC1 THR 123 HB 0.04 -0.07 0.20 -0.04 4.32 4.45 3kwcC1 THR 123 HG23 0.07 0.00 -0.23 -0.04 1.22 1.02 3kwcC1 VAL 124 H 0.05 0.58 0.36 -0.55 8.24 8.68 3kwcC1 VAL 124 HA 0.07 0.27 0.90 -0.75 4.13 4.63 3kwcC1 VAL 124 HB 0.05 -0.06 0.15 -0.04 2.12 2.21 3kwcC1 VAL 124 HG13 0.06 -0.01 -0.15 -0.04 0.97 0.84 3kwcC1 VAL 124 HG23 0.02 0.00 -0.16 -0.04 0.95 0.77 3kwcC1 PHE 125 H 0.14 0.62 0.22 -0.55 8.34 8.77 3kwcC1 PHE 125 HA 0.06 0.35 0.88 -0.75 4.62 5.16 3kwcC1 PHE 125 HB2 0.01 0.00 -0.10 -0.04 3.15 3.03 3kwcC1 PHE 125 HB3 -0.01 -0.00 0.05 -0.04 3.06 3.05 3kwcC1 PHE 125 HD2 -0.00 0.10 -0.07 -0.04 7.28 7.27 3kwcC1 PHE 125 HE2 -0.07 0.04 -0.04 -0.04 7.38 7.26 3kwcC1 PHE 125 HZ -0.11 -0.04 -0.02 -0.04 7.32 7.11 3kwcC1 ASN 126 H 0.04 0.42 0.10 -0.55 8.53 8.53 3kwcC1 ASN 126 HA -0.16 0.21 0.45 -0.75 4.76 4.50 3kwcC1 ASN 126 HB2 -1.13 0.02 0.00 -0.04 2.88 1.73 3kwcC1 ASN 126 HB3 -0.70 -0.02 0.13 -0.04 2.79 2.15 3kwcC1 ASN 126 HD21 -0.15 -0.01 0.06 -0.04 7.03 6.89 3kwcC1 ASN 126 HD22 -0.27 -0.02 0.13 -0.04 7.74 7.54 3kwcC1 ALA 127 H 0.00 0.41 0.16 -0.55 8.40 8.42 3kwcC1 ALA 127 HA -0.03 0.18 0.86 -0.75 4.34 4.60 3kwcC1 ALA 127 HB3 0.01 -0.01 -0.25 -0.04 1.41 1.11 3kwcC1 ARG 128 H 0.01 0.55 0.33 -0.55 8.46 8.81 3kwcC1 ARG 128 HA 0.15 0.17 1.00 -0.75 4.34 4.90 3kwcC1 ARG 128 HB2 -0.03 0.00 -0.02 -0.04 1.90 1.82 3kwcC1 ARG 128 HB3 -0.02 -0.03 0.16 -0.04 1.80 1.87 3kwcC1 ARG 128 HG2 -0.01 0.01 -0.39 -0.04 1.67 1.24 3kwcC1 ARG 128 HG3 -0.12 -0.01 -0.08 -0.04 1.67 1.41 3kwcC1 ARG 128 HD2 -0.28 -0.00 -0.06 -0.04 3.22 2.84 3kwcC1 ARG 128 HD3 -0.13 -0.00 -0.07 -0.04 3.22 2.98 3kwcC1 VAL 129 H 0.21 0.73 0.26 -0.55 8.24 8.89 3kwcC1 VAL 129 HA 0.08 0.14 0.97 -0.75 4.13 4.57 3kwcC1 VAL 129 HB 0.09 -0.04 0.22 -0.04 2.12 2.35 3kwcC1 VAL 129 HG13 0.07 0.04 -0.11 -0.04 0.97 0.92 3kwcC1 VAL 129 HG23 0.06 0.00 -0.16 -0.04 0.95 0.81 3kwcC1 GLY 130 H 0.08 0.60 0.05 -0.55 8.43 8.61 3kwcC1 GLY 130 HA2 0.16 -0.06 0.23 -0.51 4.01 3.84 3kwcC1 GLY 130 HA3 0.08 0.09 0.10 -0.51 4.01 3.77 3kwcC1 ALA 131 H 0.14 0.08 0.16 -0.55 8.40 8.23 3kwcC1 ALA 131 HA 0.11 0.02 0.31 -0.75 4.34 4.02 3kwcC1 ALA 131 HB3 0.10 0.01 0.14 -0.04 1.41 1.61 3kwcC1 GLY 132 H 0.07 0.36 0.03 -0.55 8.43 8.35 3kwcC1 GLY 132 HA2 0.06 0.14 0.16 -0.51 4.01 3.87 3kwcC1 GLY 132 HA3 0.06 -0.00 0.31 -0.51 4.01 3.86 3kwcC1 CYS 133 H 0.08 0.21 -0.15 -0.55 8.50 8.09 3kwcC1 CYS 133 HA 0.09 0.15 0.74 -0.75 4.58 4.81 3kwcC1 CYS 133 HB2 0.07 -0.05 -0.00 -0.04 2.97 2.96 3kwcC1 CYS 133 HB3 0.07 0.05 -0.04 -0.04 2.97 3.00 3kwcC1 VAL 134 H 0.12 0.55 0.21 -0.55 8.24 8.57 3kwcC1 VAL 134 HA 0.25 0.11 0.96 -0.75 4.13 4.70 3kwcC1 VAL 134 HB 0.26 -0.06 0.18 -0.04 2.12 2.45 3kwcC1 VAL 134 HG13 0.18 -0.02 -0.09 -0.04 0.97 1.00 3kwcC1 VAL 134 HG23 0.17 0.01 -0.18 -0.04 0.95 0.91 3kwcC1 VAL 135 H 0.18 0.82 0.26 -0.55 8.24 8.95 3kwcC1 VAL 135 HA -0.06 0.05 0.81 -0.75 4.13 4.18 3kwcC1 VAL 135 HB 0.02 0.01 0.27 -0.04 2.12 2.38 3kwcC1 VAL 135 HG13 0.00 0.04 -0.15 -0.04 0.97 0.82 3kwcC1 VAL 135 HG23 0.03 -0.00 -0.11 -0.04 0.95 0.82 3kwcC1 MET 136 H -0.11 0.51 0.14 -0.55 8.47 8.47 3kwcC1 MET 136 HA 0.17 0.08 0.55 -0.75 4.52 4.57 3kwcC1 MET 136 HB2 -0.10 0.10 0.11 -0.04 2.15 2.22 3kwcC1 MET 136 HB3 -0.02 -0.13 0.21 -0.04 2.03 2.05 3kwcC1 MET 136 HG2 -0.41 0.17 -0.06 -0.04 2.63 2.29 3kwcC1 MET 136 HG3 -0.05 -0.06 0.01 -0.04 2.56 2.42 3kwcC1 MET 136 HE3 -0.13 -0.01 -0.01 -0.04 2.10 1.90 3kwcC1 MET 137 H 0.00 0.08 0.16 -0.55 8.47 8.16 3kwcC1 MET 137 HA 0.12 0.19 0.21 -0.75 4.52 4.29 3kwcC1 MET 137 HB2 -0.02 -0.05 0.14 -0.04 2.15 2.18 3kwcC1 MET 137 HB3 0.10 0.12 -0.02 -0.04 2.03 2.20 3kwcC1 MET 137 HG2 -0.08 0.04 0.04 -0.04 2.63 2.59 3kwcC1 MET 137 HG3 0.03 0.03 0.06 -0.04 2.56 2.63 3kwcC1 MET 137 HE3 -0.59 0.03 0.01 -0.04 2.10 1.51 3kwcC1 HIS 138 H 0.30 0.77 0.12 -0.55 8.41 9.06 3kwcC1 HIS 138 HA 0.05 0.26 0.27 -0.75 4.63 4.46 3kwcC1 HIS 138 HB2 0.04 0.02 -0.05 -0.04 3.26 3.22 3kwcC1 HIS 138 HB3 0.03 0.02 0.20 -0.04 3.20 3.42 3kwcC1 HIS 138 HD2 0.12 0.08 -0.04 -0.04 6.97 7.09 3kwcC1 HIS 138 HE1 0.05 -0.02 -0.02 -0.04 7.75 7.71 3kwcC1 VAL 139 H 0.08 0.11 -0.22 -0.55 8.24 7.66 3kwcC1 VAL 139 HA 0.05 0.33 0.70 -0.75 4.13 4.45 3kwcC1 VAL 139 HB 0.03 -0.05 -0.13 -0.04 2.12 1.93 3kwcC1 VAL 139 HG13 0.01 0.01 -0.27 -0.04 0.97 0.68 3kwcC1 VAL 139 HG23 0.01 -0.04 -0.39 -0.04 0.95 0.49 3kwcC1 LEU 140 H 0.03 0.53 0.29 -0.55 8.37 8.67 3kwcC1 LEU 140 HA 0.04 0.13 0.90 -0.75 4.35 4.66 3kwcC1 LEU 140 HB2 0.03 0.04 0.03 -0.04 1.64 1.70 3kwcC1 LEU 140 HB3 0.03 -0.07 0.18 -0.04 1.64 1.74 3kwcC1 LEU 140 HG 0.04 0.01 -0.33 -0.04 1.64 1.33 3kwcC1 LEU 140 HD13 0.07 0.02 -0.10 -0.04 0.93 0.88 3kwcC1 LEU 140 HD23 0.03 -0.01 -0.09 -0.04 0.89 0.78 3kwcC1 ILE 141 H 0.05 0.77 0.26 -0.55 8.25 8.78 3kwcC1 ILE 141 HA 0.02 0.18 0.90 -0.75 4.18 4.53 3kwcC1 ILE 141 HB 0.04 0.07 0.17 -0.04 1.89 2.13 3kwcC1 ILE 141 HG12 0.02 -0.01 -0.06 -0.04 1.49 1.39 3kwcC1 ILE 141 HG13 0.02 0.01 -0.34 -0.04 1.21 0.86 3kwcC1 ILE 141 HG23 0.02 -0.03 -0.23 -0.04 0.93 0.65 3kwcC1 ILE 141 HD13 0.02 -0.01 -0.13 -0.04 0.88 0.72 3kwcC1 GLN 142 H 0.01 0.45 0.13 -0.55 8.47 8.51 3kwcC1 GLN 142 HA -0.01 0.37 0.94 -0.75 4.36 4.91 3kwcC1 GLN 142 HB2 0.09 -0.02 -0.28 -0.04 2.15 1.90 3kwcC1 GLN 142 HB3 0.03 0.04 0.02 -0.04 2.02 2.07 3kwcC1 GLN 142 HG2 -0.01 -0.01 -0.19 -0.04 2.40 2.15 3kwcC1 GLN 142 HG3 -0.05 0.06 -0.04 -0.04 2.39 2.31 3kwcC1 GLN 142 HE21 0.07 -0.02 -0.07 -0.04 6.97 6.91 3kwcC1 GLN 142 HE22 0.04 -0.02 -0.07 -0.04 7.69 7.60 3kwcC1 ASP 143 H -0.15 0.48 0.19 -0.55 8.40 8.37 3kwcC1 ASP 143 HA -0.14 0.28 0.48 -0.75 4.63 4.51 3kwcC1 ASP 143 HB2 -0.05 0.18 -0.09 -0.04 2.71 2.70 3kwcC1 ASP 143 HB3 -0.07 -0.08 0.23 -0.04 2.70 2.74 3kwcC1 VAL 144 H -0.04 0.19 0.01 -0.55 8.24 7.85 3kwcC1 VAL 144 HA -0.03 0.12 0.80 -0.75 4.13 4.27 3kwcC1 VAL 144 HB -0.01 -0.00 -0.13 -0.04 2.12 1.93 3kwcC1 VAL 144 HG13 -0.01 0.07 -0.61 -0.04 0.97 0.37 3kwcC1 VAL 144 HG23 0.00 -0.02 -0.38 -0.04 0.95 0.51 3kwcC1 GLU 145 H -0.01 0.18 0.12 -0.55 8.60 8.33 3kwcC1 GLU 145 HA 0.00 0.25 1.00 -0.75 4.29 4.78 3kwcC1 GLU 145 HB2 -0.03 -0.03 0.03 -0.04 2.09 2.02 3kwcC1 GLU 145 HB3 -0.02 -0.02 0.10 -0.04 1.99 2.01 3kwcC1 GLU 145 HG2 -0.01 0.05 -0.45 -0.04 2.34 1.89 3kwcC1 GLU 145 HG3 -0.03 0.02 -0.02 -0.04 2.34 2.28 3kwcC1 ILE 146 H 0.02 0.54 0.23 -0.55 8.25 8.50 3kwcC1 ILE 146 HA 0.02 0.23 0.83 -0.75 4.18 4.50 3kwcC1 ILE 146 HB 0.04 -0.15 0.20 -0.04 1.89 1.94 3kwcC1 ILE 146 HG12 0.03 -0.04 -0.10 -0.04 1.49 1.34 3kwcC1 ILE 146 HG13 0.03 -0.01 -0.07 -0.04 1.21 1.12 3kwcC1 ILE 146 HG23 0.04 0.09 -0.07 -0.04 0.93 0.94 3kwcC1 ILE 146 HD13 0.02 0.02 -0.13 -0.04 0.88 0.75 3kwcC1 PRO 147 HA 0.02 0.02 0.46 -0.51 4.44 4.42 3kwcC1 PRO 147 HB2 0.02 0.13 -0.06 -0.04 2.28 2.33 3kwcC1 PRO 147 HB3 0.01 -0.02 0.10 -0.04 2.02 2.07 3kwcC1 PRO 147 HG2 0.02 0.08 0.06 -0.04 2.03 2.15 3kwcC1 PRO 147 HG3 0.01 -0.01 0.04 -0.04 2.03 2.02 3kwcC1 PRO 147 HD2 0.02 0.15 0.20 -0.04 3.68 4.01 3kwcC1 PRO 147 HD3 0.01 0.27 0.21 -0.04 3.65 4.11 3kwcC1 PRO 148 HA 0.06 0.04 0.28 -0.51 4.44 4.31 3kwcC1 PRO 148 HB2 0.04 0.04 -0.04 -0.04 2.28 2.28 3kwcC1 PRO 148 HB3 0.06 0.01 0.11 -0.04 2.02 2.16 3kwcC1 PRO 148 HG2 0.02 0.04 0.08 -0.04 2.03 2.13 3kwcC1 PRO 148 HG3 0.04 -0.08 0.11 -0.04 2.03 2.06 3kwcC1 PRO 148 HD2 0.02 0.13 0.17 -0.04 3.68 3.96 3kwcC1 PRO 148 HD3 0.01 0.09 0.21 -0.04 3.65 3.92 3kwcC1 GLY 149 H 0.06 0.42 -0.06 -0.55 8.43 8.31 3kwcC1 GLY 149 HA2 0.06 0.19 0.22 -0.51 4.01 3.97 3kwcC1 GLY 149 HA3 0.05 -0.02 0.30 -0.51 4.01 3.83 3kwcC1 LYS 150 H 0.07 0.10 -0.17 -0.55 8.42 7.87 3kwcC1 LYS 150 HA 0.09 0.22 0.96 -0.75 4.32 4.83 3kwcC1 LYS 150 HB2 0.06 -0.05 -0.08 -0.04 1.87 1.75 3kwcC1 LYS 150 HB3 0.06 0.06 -0.10 -0.04 1.79 1.77 3kwcC1 LYS 150 HG2 0.05 0.10 -0.53 -0.04 1.46 1.04 3kwcC1 LYS 150 HG3 0.04 -0.02 -0.13 -0.04 1.46 1.31 3kwcC1 LYS 150 HD2 0.05 0.13 -0.34 -0.04 1.69 1.48 3kwcC1 LYS 150 HD3 0.05 -0.01 -0.31 -0.04 1.68 1.37 3kwcC1 LYS 150 HE2 0.03 0.01 -0.14 -0.04 2.99 2.84 3kwcC1 LYS 150 HE3 0.03 -0.03 -0.07 -0.04 2.99 2.87 3kwcC1 TYR 151 H 0.18 0.84 0.17 -0.55 8.29 8.93 3kwcC1 TYR 151 HA 0.05 0.15 0.89 -0.75 4.56 4.90 3kwcC1 TYR 151 HB2 0.03 -0.13 -0.09 -0.04 3.06 2.82 3kwcC1 TYR 151 HB3 0.02 0.11 -0.07 -0.04 2.98 3.00 3kwcC1 TYR 151 HD2 0.02 -0.00 -0.10 -0.04 7.15 7.02 3kwcC1 TYR 151 HE2 -0.03 -0.04 -0.07 -0.04 6.85 6.67 3kwcC1 VAL 152 H -0.46 0.52 0.26 -0.55 8.24 8.01 3kwcC1 VAL 152 HA -0.10 0.25 0.93 -0.75 4.13 4.46 3kwcC1 VAL 152 HB -0.11 -0.18 0.17 -0.04 2.12 1.96 3kwcC1 VAL 152 HG13 -0.04 0.05 -0.14 -0.04 0.97 0.80 3kwcC1 VAL 152 HG23 -0.02 0.02 -0.25 -0.04 0.95 0.66 3kwcC1 PRO 153 HA -0.10 -0.03 0.51 -0.51 4.44 4.31 3kwcC1 PRO 153 HB2 0.02 0.08 -0.02 -0.04 2.28 2.32 3kwcC1 PRO 153 HB3 0.08 0.00 0.11 -0.04 2.02 2.16 3kwcC1 PRO 153 HG2 0.08 0.07 0.08 -0.04 2.03 2.21 3kwcC1 PRO 153 HG3 0.24 0.02 0.05 -0.04 2.03 2.30 3kwcC1 PRO 153 HD2 0.00 0.11 0.21 -0.04 3.68 3.96 3kwcC1 PRO 153 HD3 0.06 0.29 0.11 -0.04 3.65 4.06 3kwcC1 SER 154 H -0.01 0.04 0.19 -0.55 8.46 8.14 3kwcC1 SER 154 HA -0.00 0.10 0.40 -0.75 4.49 4.23 3kwcC1 SER 154 HB2 -0.02 -0.01 0.15 -0.04 3.95 4.03 3kwcC1 SER 154 HB3 -0.03 0.16 0.10 -0.04 3.93 4.13 3kwcC1 GLY 155 H 0.06 0.50 0.04 -0.55 8.43 8.49 3kwcC1 GLY 155 HA2 0.08 0.21 0.39 -0.51 4.01 4.18 3kwcC1 GLY 155 HA3 0.03 -0.01 0.40 -0.51 4.01 3.92 3kwcC1 MET 156 H 0.02 0.27 -0.41 -0.55 8.47 7.80 3kwcC1 MET 156 HA 0.02 0.01 0.42 -0.75 4.52 4.22 3kwcC1 MET 156 HB2 0.00 0.12 0.01 -0.04 2.15 2.25 3kwcC1 MET 156 HB3 0.01 -0.05 -0.16 -0.04 2.03 1.78 3kwcC1 MET 156 HG2 0.02 -0.03 -0.02 -0.04 2.63 2.56 3kwcC1 MET 156 HG3 0.01 0.04 -0.08 -0.04 2.56 2.49 3kwcC1 MET 156 HE3 0.02 -0.00 -0.08 -0.04 2.10 2.00 3kwcC1 VAL 157 H 0.02 0.16 0.16 -0.55 8.24 8.04 3kwcC1 VAL 157 HA 0.02 0.12 0.93 -0.75 4.13 4.46 3kwcC1 VAL 157 HB 0.02 -0.04 0.22 -0.04 2.12 2.27 3kwcC1 VAL 157 HG13 0.02 -0.02 -0.10 -0.04 0.97 0.83 3kwcC1 VAL 157 HG23 0.03 0.05 -0.04 -0.04 0.95 0.95 3kwcC1 ILE 158 H 0.02 0.85 0.20 -0.55 8.25 8.77 3kwcC1 ILE 158 HA 0.01 0.03 0.92 -0.75 4.18 4.39 3kwcC1 ILE 158 HB 0.01 0.05 0.20 -0.04 1.89 2.12 3kwcC1 ILE 158 HG12 0.01 -0.00 -0.16 -0.04 1.49 1.30 3kwcC1 ILE 158 HG13 0.01 -0.06 -0.34 -0.04 1.21 0.78 3kwcC1 ILE 158 HG23 0.01 -0.02 -0.12 -0.04 0.93 0.75 3kwcC1 ILE 158 HD13 0.01 0.01 -0.12 -0.04 0.88 0.74 3kwcC1 THR 159 H 0.01 0.08 0.16 -0.55 8.28 7.99 3kwcC1 THR 159 HA 0.00 0.42 0.92 -0.75 4.39 4.97 3kwcC1 THR 159 HB 0.01 0.01 0.11 -0.04 4.32 4.41 3kwcC1 THR 159 HG23 0.02 0.00 -0.28 -0.04 1.22 0.92 3kwcC1 THR 160 H 0.00 0.07 0.16 -0.55 8.28 7.97 3kwcC1 THR 160 HA -0.01 0.31 0.86 -0.75 4.39 4.80 3kwcC1 THR 160 HB -0.00 -0.06 0.14 -0.04 4.32 4.36 3kwcC1 THR 160 HG23 -0.00 0.03 -0.13 -0.04 1.22 1.08 3kwcC1 GLN 161 H -0.01 0.25 0.19 -0.55 8.47 8.36 3kwcC1 GLN 161 HA -0.00 0.09 0.48 -0.75 4.36 4.17 3kwcC1 GLN 161 HB2 -0.01 0.08 0.20 -0.04 2.15 2.38 3kwcC1 GLN 161 HB3 -0.01 0.00 0.10 -0.04 2.02 2.08 3kwcC1 GLN 161 HG2 -0.01 0.03 0.05 -0.04 2.40 2.43 3kwcC1 GLN 161 HG3 -0.00 0.01 -0.00 -0.04 2.39 2.36 3kwcC1 GLN 161 HE21 -0.00 0.63 0.22 -0.04 6.97 7.77 3kwcC1 GLN 161 HE22 -0.00 -0.02 0.04 -0.04 7.69 7.66 3kwcC1 GLN 162 H -0.00 0.07 -0.14 -0.55 8.47 7.85 3kwcC1 GLN 162 HA 0.00 0.11 0.37 -0.75 4.36 4.09 3kwcC1 GLN 162 HB2 0.00 -0.06 0.05 -0.04 2.15 2.10 3kwcC1 GLN 162 HB3 0.00 0.08 -0.02 -0.04 2.02 2.04 3kwcC1 GLN 162 HG2 0.00 0.05 0.03 -0.04 2.40 2.44 3kwcC1 GLN 162 HG3 -0.00 0.03 0.04 -0.04 2.39 2.42 3kwcC1 GLN 162 HE21 -0.00 0.02 0.04 -0.04 6.97 6.99 3kwcC1 GLN 162 HE22 -0.00 0.04 0.03 -0.04 7.69 7.71 3kwcC1 GLN 163 H 0.00 0.10 -0.27 -0.55 8.47 7.76 3kwcC1 GLN 163 HA 0.01 0.12 0.53 -0.75 4.36 4.26 3kwcC1 GLN 163 HB2 0.01 0.04 0.14 -0.04 2.15 2.29 3kwcC1 GLN 163 HB3 0.01 0.05 0.01 -0.04 2.02 2.05 3kwcC1 GLN 163 HG2 0.01 0.06 0.04 -0.04 2.40 2.47 3kwcC1 GLN 163 HG3 0.01 -0.11 0.07 -0.04 2.39 2.31 3kwcC1 GLN 163 HE21 0.01 0.59 0.25 -0.04 6.97 7.79 3kwcC1 GLN 163 HE22 0.01 -0.03 0.04 -0.04 7.69 7.67 3kwcC1 ALA 164 H 0.01 0.25 -0.09 -0.55 8.40 8.01 3kwcC1 ALA 164 HA 0.01 0.02 0.34 -0.75 4.34 3.97 3kwcC1 ALA 164 HB3 0.01 0.02 0.04 -0.04 1.41 1.44 3kwcC1 ASP 165 H 0.01 0.38 -0.35 -0.55 8.40 7.89 3kwcC1 ASP 165 HA 0.01 0.07 0.51 -0.75 4.63 4.46 3kwcC1 ASP 165 HB2 0.01 0.09 0.06 -0.04 2.71 2.82 3kwcC1 ASP 165 HB3 0.01 -0.06 0.11 -0.04 2.70 2.72 3kwcC1 ARG 166 H 0.02 0.41 -0.45 -0.55 8.46 7.88 3kwcC1 ARG 166 HA 0.02 0.16 0.86 -0.75 4.34 4.62 3kwcC1 ARG 166 HB2 0.01 0.05 0.16 -0.04 1.90 2.08 3kwcC1 ARG 166 HB3 0.02 -0.07 0.21 -0.04 1.80 1.91 3kwcC1 ARG 166 HG2 0.01 0.05 -0.17 -0.04 1.67 1.52 3kwcC1 ARG 166 HG3 0.01 -0.08 0.01 -0.04 1.67 1.57 3kwcC1 ARG 166 HD2 0.01 -0.05 0.03 -0.04 3.22 3.18 3kwcC1 ARG 166 HD3 0.01 0.20 -0.04 -0.04 3.22 3.36 3kwcC1 LEU 167 H 0.03 0.20 -0.18 -0.55 8.37 7.88 3kwcC1 LEU 167 HA 0.05 0.15 0.87 -0.75 4.35 4.66 3kwcC1 LEU 167 HB2 0.04 0.01 0.07 -0.04 1.64 1.72 3kwcC1 LEU 167 HB3 0.06 0.13 0.04 -0.04 1.64 1.84 3kwcC1 LEU 167 HG 0.03 0.08 -0.10 -0.04 1.64 1.61 3kwcC1 LEU 167 HD13 0.02 -0.00 -0.04 -0.04 0.93 0.87 3kwcC1 LEU 167 HD23 0.03 0.01 0.03 -0.04 0.89 0.92 3kwcC1 PRO 168 HA 0.04 0.03 0.57 -0.51 4.44 4.57 3kwcC1 PRO 168 HB2 0.04 0.10 0.04 -0.04 2.28 2.41 3kwcC1 PRO 168 HB3 0.04 -0.02 0.13 -0.04 2.02 2.13 3kwcC1 PRO 168 HG2 0.24 0.02 0.11 -0.04 2.03 2.36 3kwcC1 PRO 168 HG3 0.14 -0.03 0.10 -0.04 2.03 2.20 3kwcC1 PRO 168 HD2 0.10 0.21 0.35 -0.04 3.68 4.31 3kwcC1 PRO 168 HD3 0.07 0.15 0.27 -0.04 3.65 4.09 3kwcC1 ASN 169 H 0.03 0.05 0.19 -0.55 8.53 8.25 3kwcC1 ASN 169 HA 0.06 0.28 0.78 -0.75 4.76 5.12 3kwcC1 ASN 169 HB2 0.02 -0.11 0.15 -0.04 2.88 2.89 3kwcC1 ASN 169 HB3 0.03 0.10 0.14 -0.04 2.79 3.01 3kwcC1 ASN 169 HD21 0.02 -0.01 0.04 -0.04 7.03 7.04 3kwcC1 ASN 169 HD22 0.01 -0.05 0.06 -0.04 7.74 7.72 3kwcC1 VAL 170 H 0.08 0.52 0.13 -0.55 8.24 8.41 3kwcC1 VAL 170 HA 0.08 -0.00 0.49 -0.75 4.13 3.94 3kwcC1 VAL 170 HB 0.08 -0.07 0.01 -0.04 2.12 2.10 3kwcC1 VAL 170 HG13 0.15 0.03 -0.23 -0.04 0.97 0.88 3kwcC1 VAL 170 HG23 0.06 0.03 -0.08 -0.04 0.95 0.92 3kwcC1 GLU 171 H -0.05 0.06 0.17 -0.55 8.60 8.24 3kwcC1 GLU 171 HA -0.01 0.25 0.79 -0.75 4.29 4.57 3kwcC1 GLU 171 HB2 -0.08 -0.11 0.10 -0.04 2.09 1.96 3kwcC1 GLU 171 HB3 -0.04 -0.07 0.14 -0.04 1.99 1.98 3kwcC1 GLU 171 HG2 -0.12 0.11 -0.04 -0.04 2.34 2.24 3kwcC1 GLU 171 HG3 -0.13 0.01 0.03 -0.04 2.34 2.22 3kwcC1 GLU 172 H 0.02 0.23 0.14 -0.55 8.60 8.44 3kwcC1 GLU 172 HA 0.08 0.11 0.36 -0.75 4.29 4.08 3kwcC1 GLU 172 HB2 0.06 -0.01 0.12 -0.04 2.09 2.21 3kwcC1 GLU 172 HB3 0.17 0.04 0.05 -0.04 1.99 2.20 3kwcC1 GLU 172 HG2 0.03 0.00 0.11 -0.04 2.34 2.44 3kwcC1 GLU 172 HG3 0.05 0.05 0.05 -0.04 2.34 2.45 3kwcC1 SER 173 H 0.02 0.10 -0.20 -0.55 8.46 7.83 3kwcC1 SER 173 HA 0.09 0.09 0.44 -0.75 4.49 4.35 3kwcC1 SER 173 HB2 -0.03 0.06 0.06 -0.04 3.95 3.99 3kwcC1 SER 173 HB3 -0.03 0.02 0.08 -0.04 3.93 3.96 3kwcC1 ASP 174 H 0.03 0.23 -0.26 -0.55 8.40 7.86 3kwcC1 ASP 174 HA 0.12 0.06 0.49 -0.75 4.63 4.55 3kwcC1 ASP 174 HB2 0.09 0.15 0.09 -0.04 2.71 2.99 3kwcC1 ASP 174 HB3 0.17 0.04 0.04 -0.04 2.70 2.91 3kwcC1 ILE 175 H 0.09 0.32 -0.16 -0.55 8.25 7.95 3kwcC1 ILE 175 HA 0.04 0.12 0.52 -0.75 4.18 4.11 3kwcC1 ILE 175 HB -0.02 0.13 0.18 -0.04 1.89 2.14 3kwcC1 ILE 175 HG12 0.02 0.05 -0.00 -0.04 1.49 1.52 3kwcC1 ILE 175 HG13 0.05 -0.02 -0.04 -0.04 1.21 1.16 3kwcC1 ILE 175 HG23 -0.10 -0.00 -0.07 -0.04 0.93 0.72 3kwcC1 ILE 175 HD13 0.02 -0.02 -0.09 -0.04 0.88 0.74 3kwcC1 HIS 176 H 0.18 0.43 -0.05 -0.55 8.41 8.43 3kwcC1 HIS 176 HA 0.04 0.04 0.41 -0.75 4.63 4.37 3kwcC1 HIS 176 HB2 0.04 0.07 0.12 -0.04 3.26 3.45 3kwcC1 HIS 176 HB3 0.03 -0.00 -0.02 -0.04 3.20 3.16 3kwcC1 HIS 176 HD2 0.02 0.00 0.00 -0.04 6.97 6.95 3kwcC1 HIS 176 HE1 0.01 -0.03 -0.02 -0.04 7.75 7.66 3kwcC1 PHE 177 H 0.26 0.41 -0.22 -0.55 8.34 8.23 3kwcC1 PHE 177 HA 0.02 0.02 0.53 -0.75 4.62 4.43 3kwcC1 PHE 177 HB2 -0.05 0.00 0.12 -0.04 3.15 3.18 3kwcC1 PHE 177 HB3 -0.07 0.08 0.21 -0.04 3.06 3.24 3kwcC1 PHE 177 HD2 -0.18 0.03 0.02 -0.04 7.28 7.11 3kwcC1 PHE 177 HE2 -0.73 -0.00 -0.05 -0.04 7.38 6.55 3kwcC1 PHE 177 HZ -0.49 -0.03 -0.05 -0.04 7.32 6.71 3kwcC1 ALA 178 H 0.02 0.54 -0.13 -0.55 8.40 8.28 3kwcC1 ALA 178 HA -0.34 -0.03 0.47 -0.75 4.34 3.68 3kwcC1 ALA 178 HB3 0.03 0.05 0.11 -0.04 1.41 1.56 3kwcC1 GLN 179 H -0.01 0.56 -0.06 -0.55 8.47 8.42 3kwcC1 GLN 179 HA -0.01 0.04 0.39 -0.75 4.36 4.03 3kwcC1 GLN 179 HB2 -0.02 0.12 0.14 -0.04 2.15 2.35 3kwcC1 GLN 179 HB3 0.01 -0.02 -0.03 -0.04 2.02 1.94 3kwcC1 GLN 179 HG2 -0.02 0.04 0.05 -0.04 2.40 2.43 3kwcC1 GLN 179 HG3 -0.03 -0.02 0.02 -0.04 2.39 2.32 3kwcC1 GLN 179 HE21 -0.02 -0.02 0.02 -0.04 6.97 6.92 3kwcC1 GLN 179 HE22 -0.00 0.02 0.01 -0.04 7.69 7.67 3kwcC1 HIS 180 H 0.10 0.48 -0.29 -0.55 8.41 8.16 3kwcC1 HIS 180 HA 0.00 -0.01 0.49 -0.75 4.63 4.35 3kwcC1 HIS 180 HB2 0.04 0.11 0.17 -0.04 3.26 3.54 3kwcC1 HIS 180 HB3 -0.03 0.15 0.17 -0.04 3.20 3.45 3kwcC1 HIS 180 HD2 0.03 -0.01 0.03 -0.04 6.97 6.98 3kwcC1 HIS 180 HE1 0.06 -0.01 -0.04 -0.04 7.75 7.72 3kwcC1 VAL 181 H -0.09 0.49 -0.14 -0.55 8.24 7.96 3kwcC1 VAL 181 HA -0.08 -0.02 0.40 -0.75 4.13 3.67 3kwcC1 VAL 181 HB -0.03 0.16 0.14 -0.04 2.12 2.35 3kwcC1 VAL 181 HG13 0.09 -0.03 -0.05 -0.04 0.97 0.95 3kwcC1 VAL 181 HG23 -0.21 0.06 0.06 -0.04 0.95 0.82 3kwcC1 VAL 182 H -0.03 0.46 -0.15 -0.55 8.24 7.96 3kwcC1 VAL 182 HA -0.01 0.03 0.47 -0.75 4.13 3.86 3kwcC1 VAL 182 HB -0.02 0.09 0.16 -0.04 2.12 2.32 3kwcC1 VAL 182 HG13 -0.01 0.03 -0.03 -0.04 0.97 0.91 3kwcC1 VAL 182 HG23 -0.00 0.06 -0.17 -0.04 0.95 0.80 3kwcC1 GLY 183 H -0.06 0.67 -0.04 -0.55 8.43 8.46 3kwcC1 GLY 183 HA2 -0.06 -0.03 0.42 -0.51 4.01 3.83 3kwcC1 GLY 183 HA3 -0.08 0.06 0.34 -0.51 4.01 3.83 3kwcC1 ILE 184 H -0.21 0.71 -0.04 -0.55 8.25 8.16 3kwcC1 ILE 184 HA -0.12 -0.01 0.44 -0.75 4.18 3.74 3kwcC1 ILE 184 HB -0.12 0.13 0.18 -0.04 1.89 2.04 3kwcC1 ILE 184 HG12 -0.63 0.11 0.05 -0.04 1.49 0.99 3kwcC1 ILE 184 HG13 -0.25 -0.04 -0.02 -0.04 1.21 0.85 3kwcC1 ILE 184 HG23 -0.01 -0.02 -0.17 -0.04 0.93 0.69 3kwcC1 ILE 184 HD13 -0.06 -0.02 0.01 -0.04 0.88 0.78 3kwcC1 ASN 185 H -0.03 0.53 -0.18 -0.55 8.53 8.30 3kwcC1 ASN 185 HA 0.02 -0.03 0.42 -0.75 4.76 4.42 3kwcC1 ASN 185 HB2 0.04 0.21 0.16 -0.04 2.88 3.25 3kwcC1 ASN 185 HB3 0.13 -0.04 -0.00 -0.04 2.79 2.84 3kwcC1 ASN 185 HD21 0.06 -0.10 -0.02 -0.04 7.03 6.92 3kwcC1 ASN 185 HD22 0.03 0.49 0.10 -0.04 7.74 8.31 3kwcC1 GLU 186 H -0.03 0.56 -0.05 -0.55 8.60 8.54 3kwcC1 GLU 186 HA -0.01 0.05 0.64 -0.75 4.29 4.21 3kwcC1 GLU 186 HB2 -0.06 0.15 0.16 -0.04 2.09 2.30 3kwcC1 GLU 186 HB3 -0.09 -0.07 0.01 -0.04 1.99 1.80 3kwcC1 GLU 186 HG2 -0.03 -0.03 0.09 -0.04 2.34 2.33 3kwcC1 GLU 186 HG3 -0.03 0.24 0.06 -0.04 2.34 2.58 3kwcC1 ALA 187 H -0.07 0.52 -0.14 -0.55 8.40 8.17 3kwcC1 ALA 187 HA -0.07 0.00 0.47 -0.75 4.34 3.99 3kwcC1 ALA 187 HB3 -0.07 0.03 0.12 -0.04 1.41 1.45 3kwcC1 LEU 188 H -0.09 0.51 -0.05 -0.55 8.37 8.20 3kwcC1 LEU 188 HA -0.20 0.02 0.50 -0.75 4.35 3.91 3kwcC1 LEU 188 HB2 -0.14 0.09 0.16 -0.04 1.64 1.71 3kwcC1 LEU 188 HB3 -0.07 -0.04 -0.02 -0.04 1.64 1.47 3kwcC1 LEU 188 HG -0.04 0.13 0.03 -0.04 1.64 1.72 3kwcC1 LEU 188 HD13 0.13 -0.02 -0.06 -0.04 0.93 0.94 3kwcC1 LEU 188 HD23 -0.05 -0.01 0.00 -0.04 0.89 0.79 3kwcC1 LEU 189 H -0.17 0.56 -0.18 -0.55 8.37 8.03 3kwcC1 LEU 189 HA -0.10 -0.02 0.38 -0.75 4.35 3.86 3kwcC1 LEU 189 HB2 -0.03 0.06 0.12 -0.04 1.64 1.74 3kwcC1 LEU 189 HB3 -0.01 0.18 0.24 -0.04 1.64 2.01 3kwcC1 LEU 189 HG 0.15 -0.02 -0.08 -0.04 1.64 1.66 3kwcC1 LEU 189 HD13 0.14 0.04 -0.25 -0.04 0.93 0.81 3kwcC1 LEU 189 HD23 0.22 -0.01 -0.11 -0.04 0.89 0.95 3kwcC1 SER 190 H -0.05 0.53 -0.09 -0.55 8.46 8.30 3kwcC1 SER 190 HA -0.00 0.04 0.40 -0.75 4.49 4.17 3kwcC1 SER 190 HB2 -0.01 -0.05 0.08 -0.04 3.95 3.93 3kwcC1 SER 190 HB3 -0.01 0.01 0.10 -0.04 3.93 3.99 3kwcC1 GLY 191 H -0.14 0.41 -0.32 -0.55 8.43 7.83 3kwcC1 GLY 191 HA2 -0.12 0.01 0.53 -0.51 4.01 3.92 3kwcC1 GLY 191 HA3 -0.23 0.08 0.31 -0.51 4.01 3.66 3kwcC1 TYR 192 H -0.25 0.60 -0.03 -0.55 8.29 8.05 3kwcC1 TYR 192 HA -0.26 0.01 0.45 -0.75 4.56 4.00 3kwcC1 TYR 192 HB2 -0.86 0.14 0.12 -0.04 3.06 2.43 3kwcC1 TYR 192 HB3 -1.61 -0.03 -0.03 -0.04 2.98 1.26 3kwcC1 TYR 192 HD2 -0.24 0.02 -0.09 -0.04 7.15 6.80 3kwcC1 TYR 192 HE2 0.13 -0.04 -0.04 -0.04 6.85 6.87 3kwcC1 GLN 193 H -0.11 0.47 -0.17 -0.55 8.47 8.11 3kwcC1 GLN 193 HA 0.07 0.06 0.56 -0.75 4.36 4.30 3kwcC1 GLN 193 HB2 0.02 0.05 0.10 -0.04 2.15 2.28 3kwcC1 GLN 193 HB3 0.06 -0.05 -0.00 -0.04 2.02 1.99 3kwcC1 GLN 193 HG2 0.23 -0.01 -0.04 -0.04 2.40 2.54 3kwcC1 GLN 193 HG3 0.08 0.16 -0.01 -0.04 2.39 2.58 3kwcC1 GLN 193 HE21 0.08 -0.09 -0.26 -0.04 6.97 6.66 3kwcC1 GLN 193 HE22 0.16 0.08 -0.17 -0.04 7.69 7.72 3kwcC1 CYS 194 H -0.04 0.53 -0.16 -0.55 8.50 8.28 3kwcC1 CYS 194 HA -0.01 -0.06 0.47 -0.75 4.58 4.23 3kwcC1 CYS 194 HB2 -0.04 0.06 0.17 -0.04 2.97 3.12 3kwcC1 CYS 194 HB3 -0.06 0.19 0.19 -0.04 2.97 3.25 3kwcC1 ALA 195 H -0.04 0.43 -0.30 -0.55 8.40 7.94 3kwcC1 ALA 195 HA -0.00 0.01 0.44 -0.75 4.34 4.04 3kwcC1 ALA 195 HB3 0.00 0.03 0.08 -0.04 1.41 1.48 3kwcC1 GLU 196 H 0.03 0.33 -0.48 -0.55 8.60 7.94 3kwcC1 GLU 196 HA 0.04 0.12 0.82 -0.75 4.29 4.52 3kwcC1 GLU 196 HB2 0.09 0.10 0.15 -0.04 2.09 2.39 3kwcC1 GLU 196 HB3 0.06 -0.07 0.18 -0.04 1.99 2.12 3kwcC1 GLU 196 HG2 0.07 -0.04 0.05 -0.04 2.34 2.37 3kwcC1 GLU 196 HG3 0.09 0.00 -0.16 -0.04 2.34 2.24 3kwcC1 ASN 197 H 0.02 0.47 -0.33 -0.55 8.53 8.14 3kwcC1 ASN 197 HA 0.02 0.11 0.91 -0.75 4.76 5.04 3kwcC1 ASN 197 HB2 0.02 0.13 -0.00 -0.04 2.88 2.99 3kwcC1 ASN 197 HB3 0.01 0.05 0.24 -0.04 2.79 3.04 3kwcC1 ASN 197 HD21 0.01 -0.02 0.03 -0.04 7.03 7.01 3kwcC1 ASN 197 HD22 0.02 0.10 0.02 -0.04 7.74 7.84 3kwcC1 ILE 198 H 0.01 0.21 0.11 -0.55 8.25 8.03 3kwcC1 ILE 198 HA 0.01 0.12 0.29 -0.75 4.18 3.84 3kwcC1 ILE 198 HB 0.01 0.07 0.10 -0.04 1.89 2.02 3kwcC1 ILE 198 HG12 0.00 0.02 0.01 -0.04 1.49 1.49 3kwcC1 ILE 198 HG13 0.00 -0.01 -0.06 -0.04 1.21 1.11 3kwcC1 ILE 198 HG23 0.01 0.01 0.01 -0.04 0.93 0.91 3kwcC1 ILE 198 HD13 0.00 -0.00 0.05 -0.04 0.88 0.89 3kwcC1 ALA 199 H 0.01 0.07 -0.17 -0.55 8.40 7.76 3kwcC1 ALA 199 HA 0.00 0.08 0.38 -0.75 4.34 4.05 3kwcC1 ALA 199 HB3 0.00 0.01 0.06 -0.04 1.41 1.44 3kwcC1 CYS 200 H 0.00 0.12 -0.22 -0.55 8.50 7.86 3kwcC1 CYS 200 HA -0.00 0.06 0.47 -0.75 4.58 4.34 3kwcC1 CYS 200 HB2 -0.00 -0.10 0.12 -0.04 2.97 2.95 3kwcC1 CYS 200 HB3 -0.00 0.33 0.24 -0.04 2.97 3.49 3kwcC1 ILE 201 H -0.00 0.43 -0.01 -0.55 8.25 8.11 3kwcC1 ILE 201 HA -0.01 0.06 0.45 -0.75 4.18 3.93 3kwcC1 ILE 201 HB -0.01 0.29 0.04 -0.04 1.89 2.17 3kwcC1 ILE 201 HG12 -0.00 0.05 0.03 -0.04 1.49 1.52 3kwcC1 ILE 201 HG13 -0.01 -0.10 0.07 -0.04 1.21 1.13 3kwcC1 ILE 201 HG23 0.00 0.02 -0.11 -0.04 0.93 0.80 3kwcC1 ILE 201 HD13 -0.02 -0.01 -0.07 -0.04 0.88 0.74 3kwcC1 ALA 202 H -0.00 0.41 -0.14 -0.55 8.40 8.12 3kwcC1 ALA 202 HA -0.00 0.01 0.40 -0.75 4.34 3.99 3kwcC1 ALA 202 HB3 -0.00 0.02 0.10 -0.04 1.41 1.49 3kwcC1 PRO 203 HA -0.00 0.06 0.55 -0.51 4.44 4.54 3kwcC1 PRO 203 HB2 -0.01 0.03 -0.05 -0.04 2.28 2.21 3kwcC1 PRO 203 HB3 -0.00 -0.00 0.09 -0.04 2.02 2.06 3kwcC1 PRO 203 HG2 -0.01 0.14 0.04 -0.04 2.03 2.16 3kwcC1 PRO 203 HG3 -0.00 0.03 0.09 -0.04 2.03 2.10 3kwcC1 PRO 203 HD2 -0.00 0.08 -0.15 -0.04 3.68 3.57 3kwcC1 PRO 203 HD3 -0.00 0.08 0.11 -0.04 3.65 3.79 3kwcC1 ILE 204 H -0.01 0.23 -0.45 -0.55 8.25 7.47 3kwcC1 ILE 204 HA -0.01 0.04 0.42 -0.75 4.18 3.87 3kwcC1 ILE 204 HB -0.01 0.13 0.11 -0.04 1.89 2.07 3kwcC1 ILE 204 HG12 -0.01 0.25 0.16 -0.04 1.49 1.84 3kwcC1 ILE 204 HG13 -0.02 -0.04 0.03 -0.04 1.21 1.14 3kwcC1 ILE 204 HG23 -0.02 -0.02 -0.04 -0.04 0.93 0.80 3kwcC1 ILE 204 HD13 -0.02 -0.04 -0.04 -0.04 0.88 0.74 3kwcC1 ARG 205 H -0.01 0.58 0.00 -0.55 8.46 8.48 3kwcC1 ARG 205 HA -0.01 -0.00 0.43 -0.75 4.34 4.01 3kwcC1 ARG 205 HB2 -0.00 0.05 0.14 -0.04 1.90 2.05 3kwcC1 ARG 205 HB3 -0.00 0.08 0.13 -0.04 1.80 1.96 3kwcC1 ARG 205 HG2 -0.00 -0.00 -0.04 -0.04 1.67 1.59 3kwcC1 ARG 205 HG3 -0.00 -0.05 0.07 -0.04 1.67 1.65 3kwcC1 ARG 205 HD2 0.00 0.01 -0.02 -0.04 3.22 3.17 3kwcC1 ARG 205 HD3 0.00 -0.04 -0.01 -0.04 3.22 3.13 3kwcC1 ASN 206 H -0.00 0.38 -0.28 -0.55 8.53 8.09 3kwcC1 ASN 206 HA -0.00 0.06 0.40 -0.75 4.76 4.47 3kwcC1 ASN 206 HB2 -0.00 0.06 0.08 -0.04 2.88 2.97 3kwcC1 ASN 206 HB3 -0.00 -0.05 0.07 -0.04 2.79 2.77 3kwcC1 ASN 206 HD21 -0.00 -0.09 -0.09 -0.04 7.03 6.81 3kwcC1 ASN 206 HD22 -0.00 -0.05 -0.08 -0.04 7.74 7.57 3kwcC1 GLU 207 H -0.01 0.29 -0.45 -0.55 8.60 7.89 3kwcC1 GLU 207 HA -0.00 0.03 0.57 -0.75 4.29 4.13 3kwcC1 GLU 207 HB2 -0.01 0.19 0.11 -0.04 2.09 2.35 3kwcC1 GLU 207 HB3 -0.01 -0.10 0.03 -0.04 1.99 1.88 3kwcC1 GLU 207 HG2 -0.01 0.18 0.07 -0.04 2.34 2.55 3kwcC1 GLU 207 HG3 -0.01 -0.07 0.04 -0.04 2.34 2.26 3kwcC1 LEU 208 H -0.00 0.31 -0.37 -0.55 8.37 7.76 3kwcC1 LEU 208 HA -0.00 0.06 0.19 -0.75 4.35 3.85 3kwcC1 LEU 208 HB2 -0.00 0.14 0.12 -0.04 1.64 1.86 3kwcC1 LEU 208 HB3 -0.00 -0.07 0.06 -0.04 1.64 1.59 3kwcC1 LEU 208 HG -0.01 0.14 0.08 -0.04 1.64 1.82 3kwcC1 LEU 208 HD13 -0.01 -0.02 0.02 -0.04 0.93 0.88 3kwcC1 LEU 208 HD23 -0.01 -0.02 -0.07 -0.04 0.89 0.75