============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 29 rings ring int. center anis. iso. TRP 9 1.040 -12.453 -3.862 -12.604 -99.200 -91.000 TRP6 9 1.020 -13.226 -1.682 -11.980 -99.200 -91.000 HIS 13 0.900 -13.358 -3.150 -24.796 -99.200 -91.000 TYR 16 0.840 -3.991 4.425 -18.289 -99.200 -91.000 TYR 21 0.840 2.086 12.294 -15.804 -99.200 -91.000 HIS 32 0.900 7.902 2.574 -22.425 -99.200 -91.000 PHE 38 1.000 -3.076 0.009 -17.503 -99.200 -91.000 TRP 41 1.040 -0.776 -6.867 -15.838 -99.200 -91.000 TRP6 41 1.020 -0.624 -8.970 -14.704 -99.200 -91.000 PHE 49 1.000 -5.948 -2.809 -18.955 -99.200 -91.000 PHE 63 1.000 2.728 8.817 -8.556 -99.200 -91.000 HIS 68 0.900 -2.635 9.119 1.979 -99.200 -91.000 PHE 74 1.000 1.969 5.676 1.702 -99.200 -91.000 HIS 83 0.900 -2.819 3.008 0.048 -99.200 -91.000 PHE 85 1.000 -8.676 3.614 -0.760 -99.200 -91.000 HIS 96 0.900 -4.385 6.570 -2.377 -99.200 -91.000 PHE 97 1.000 1.475 3.743 -8.015 -99.200 -91.000 TRP 103 1.040 8.340 6.363 -6.645 -99.200 -91.000 TRP6 103 1.020 8.050 4.016 -6.250 -99.200 -91.000 PHE 107 1.000 17.009 -3.599 -15.014 -99.200 -91.000 TYR 110 0.840 13.370 1.800 -2.814 -99.200 -91.000 HIS 113 0.900 7.209 -1.894 -16.175 -99.200 -91.000 HIS 118 0.900 1.963 -6.372 -6.144 -99.200 -91.000 HIS 122 0.900 -2.312 -6.251 -4.713 -99.200 -91.000 HIS 128 0.900 0.075 -9.580 -1.778 -99.200 -91.000 TYR 137 0.840 9.454 -12.055 -2.661 -99.200 -91.000 TYR 140 0.840 11.368 -3.073 -3.434 -99.200 -91.000 PHE 142 1.000 17.133 -6.458 -9.067 -99.200 -91.000 TYR 160 0.840 -11.691 -10.800 -16.532 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 4aykA3 VAL 1 HA -0.02 -0.07 0.16 -0.75 4.13 3.45 4aykA3 VAL 1 HB -0.02 -0.05 0.06 -0.04 2.12 2.08 4aykA3 VAL 1 HG13 -0.01 -0.01 0.03 -0.04 0.97 0.94 4aykA3 VAL 1 HG23 -0.02 0.00 -0.18 -0.04 0.95 0.71 4aykA3 LEU 2 H -0.03 0.06 0.09 -0.55 8.37 7.95 4aykA3 LEU 2 HA -0.06 0.19 0.82 -0.75 4.35 4.55 4aykA3 LEU 2 HB2 -0.04 -0.07 0.10 -0.04 1.64 1.58 4aykA3 LEU 2 HB3 -0.07 0.06 -0.01 -0.04 1.64 1.59 4aykA3 LEU 2 HG -0.03 -0.08 -0.10 -0.04 1.64 1.39 4aykA3 LEU 2 HD13 -0.04 -0.01 0.00 -0.04 0.93 0.85 4aykA3 LEU 2 HD23 -0.08 0.05 -0.04 -0.04 0.89 0.78 4aykA3 THR 3 H -0.07 0.19 0.14 -0.55 8.28 7.99 4aykA3 THR 3 HA -0.04 0.09 0.73 -0.75 4.39 4.41 4aykA3 THR 3 HB -0.05 0.03 -0.02 -0.04 4.32 4.24 4aykA3 THR 3 HG23 -0.05 0.03 -0.06 -0.04 1.22 1.10 4aykA3 GLU 4 H -0.04 0.14 0.14 -0.55 8.60 8.29 4aykA3 GLU 4 HA -0.04 0.07 0.50 -0.75 4.29 4.06 4aykA3 GLU 4 HB2 -0.03 0.02 0.09 -0.04 2.09 2.13 4aykA3 GLU 4 HB3 -0.03 -0.01 0.13 -0.04 1.99 2.05 4aykA3 GLU 4 HG2 -0.03 0.04 -0.19 -0.04 2.34 2.12 4aykA3 GLU 4 HG3 -0.03 -0.01 0.04 -0.04 2.34 2.30 4aykA3 GLY 5 H -0.04 0.17 0.09 -0.55 8.43 8.09 4aykA3 GLY 5 HA2 -0.03 -0.03 0.38 -0.51 4.01 3.81 4aykA3 GLY 5 HA3 -0.03 0.18 0.80 -0.51 4.01 4.45 4aykA3 ASN 6 H -0.06 0.18 -0.43 -0.55 8.53 7.67 4aykA3 ASN 6 HA -0.07 0.15 0.63 -0.75 4.76 4.72 4aykA3 ASN 6 HB2 -0.05 -0.06 0.06 -0.04 2.88 2.79 4aykA3 ASN 6 HB3 -0.06 0.07 0.08 -0.04 2.79 2.84 4aykA3 ASN 6 HD21 -0.04 -0.06 -0.24 -0.04 7.03 6.66 4aykA3 ASN 6 HD22 -0.03 -0.03 -0.14 -0.04 7.74 7.50 4aykA3 PRO 7 HA -0.13 -0.10 0.50 -0.51 4.44 4.20 4aykA3 PRO 7 HB2 -0.27 0.19 0.20 -0.04 2.28 2.36 4aykA3 PRO 7 HB3 -0.15 -0.15 0.19 -0.04 2.02 1.87 4aykA3 PRO 7 HG2 -0.13 0.10 0.10 -0.04 2.03 2.06 4aykA3 PRO 7 HG3 -0.10 0.01 0.09 -0.04 2.03 2.00 4aykA3 PRO 7 HD2 -0.10 0.13 0.07 -0.04 3.68 3.74 4aykA3 PRO 7 HD3 -0.08 -0.08 -0.10 -0.04 3.65 3.35 4aykA3 ARG 8 H -0.13 0.04 0.29 -0.55 8.46 8.11 4aykA3 ARG 8 HA -0.21 0.17 0.59 -0.75 4.34 4.13 4aykA3 ARG 8 HB2 -0.08 -0.06 0.07 -0.04 1.90 1.78 4aykA3 ARG 8 HB3 -0.01 0.02 0.09 -0.04 1.80 1.86 4aykA3 ARG 8 HG2 -0.06 0.06 0.00 -0.04 1.67 1.63 4aykA3 ARG 8 HG3 -0.10 0.15 0.07 -0.04 1.67 1.75 4aykA3 ARG 8 HD2 -0.14 -0.05 0.04 -0.04 3.22 3.03 4aykA3 ARG 8 HD3 -0.23 0.03 0.02 -0.04 3.22 3.01 4aykA3 TRP 9 H 0.20 0.17 0.13 -0.55 7.97 7.92 4aykA3 TRP 9 HA 0.04 0.03 0.59 -0.75 4.62 4.53 4aykA3 TRP 9 HB2 0.11 0.07 0.14 -0.04 3.23 3.51 4aykA3 TRP 9 HB3 0.04 -0.09 0.03 -0.04 3.23 3.17 4aykA3 TRP 9 HD1 0.10 0.02 0.06 -0.04 7.22 7.36 4aykA3 TRP 9 HE1 0.06 0.25 0.04 -0.04 10.20 10.50 4aykA3 TRP 9 HE3 0.03 -0.10 0.00 -0.04 7.59 7.49 4aykA3 TRP 9 HZ2 0.06 -0.01 0.00 -0.04 7.44 7.45 4aykA3 TRP 9 HZ3 0.03 -0.07 -0.06 -0.04 7.13 6.99 4aykA3 TRP 9 HH2 0.05 0.18 -0.04 -0.04 7.19 7.34 4aykA3 GLU 10 H 0.18 0.13 0.19 -0.55 8.60 8.56 4aykA3 GLU 10 HA 0.10 0.15 0.50 -0.75 4.29 4.29 4aykA3 GLU 10 HB2 0.07 -0.06 0.10 -0.04 2.09 2.16 4aykA3 GLU 10 HB3 0.05 -0.03 0.08 -0.04 1.99 2.04 4aykA3 GLU 10 HG2 0.02 0.01 -0.00 -0.04 2.34 2.32 4aykA3 GLU 10 HG3 0.01 0.07 0.04 -0.04 2.34 2.42 4aykA3 GLN 11 H 0.22 -0.03 -0.18 -0.55 8.47 7.93 4aykA3 GLN 11 HA -0.00 0.07 0.60 -0.75 4.36 4.27 4aykA3 GLN 11 HB2 0.07 0.01 0.07 -0.04 2.15 2.26 4aykA3 GLN 11 HB3 -0.03 0.00 0.09 -0.04 2.02 2.04 4aykA3 GLN 11 HG2 0.02 0.01 0.02 -0.04 2.40 2.41 4aykA3 GLN 11 HG3 0.10 -0.05 0.01 -0.04 2.39 2.41 4aykA3 GLN 11 HE21 0.01 -0.02 0.02 -0.04 6.97 6.94 4aykA3 GLN 11 HE22 0.01 -0.03 0.00 -0.04 7.69 7.64 4aykA3 THR 12 H -0.19 0.10 0.17 -0.55 8.28 7.81 4aykA3 THR 12 HA -0.12 0.22 0.62 -0.75 4.39 4.36 4aykA3 THR 12 HB -0.17 0.06 0.08 -0.04 4.32 4.24 4aykA3 THR 12 HG23 -0.06 0.02 -0.04 -0.04 1.22 1.11 4aykA3 HIS 13 H -0.16 -0.00 -0.13 -0.55 8.41 7.57 4aykA3 HIS 13 HA -0.27 0.19 0.94 -0.75 4.63 4.74 4aykA3 HIS 13 HB2 -0.10 -0.08 0.07 -0.04 3.26 3.11 4aykA3 HIS 13 HB3 -0.14 0.04 -0.06 -0.04 3.20 3.00 4aykA3 HIS 13 HD2 -0.05 -0.03 -0.04 -0.04 6.97 6.80 4aykA3 HIS 13 HE1 -0.05 0.06 -0.05 -0.04 7.75 7.66 4aykA3 LEU 14 H -0.42 0.73 0.30 -0.55 8.37 8.43 4aykA3 LEU 14 HA -0.24 0.11 0.91 -0.75 4.35 4.37 4aykA3 LEU 14 HB2 -0.55 0.01 0.02 -0.04 1.64 1.09 4aykA3 LEU 14 HB3 -0.29 -0.02 0.02 -0.04 1.64 1.30 4aykA3 LEU 14 HG -0.44 -0.02 -0.40 -0.04 1.64 0.75 4aykA3 LEU 14 HD13 -0.36 0.01 -0.12 -0.04 0.93 0.42 4aykA3 LEU 14 HD23 -0.46 0.03 -0.18 -0.04 0.89 0.25 4aykA3 THR 15 H -0.15 0.12 0.26 -0.55 8.28 7.96 4aykA3 THR 15 HA -0.11 0.21 1.02 -0.75 4.39 4.76 4aykA3 THR 15 HB -0.14 0.12 0.11 -0.04 4.32 4.36 4aykA3 THR 15 HG23 -0.10 0.01 -0.18 -0.04 1.22 0.91 4aykA3 TYR 16 H -0.39 0.44 0.30 -0.55 8.29 8.08 4aykA3 TYR 16 HA -0.02 0.24 0.86 -0.75 4.56 4.88 4aykA3 TYR 16 HB2 0.08 0.08 0.05 -0.04 3.06 3.23 4aykA3 TYR 16 HB3 -0.01 0.01 -0.21 -0.04 2.98 2.72 4aykA3 TYR 16 HD2 -0.23 -0.01 -0.29 -0.04 7.15 6.58 4aykA3 TYR 16 HE2 -0.15 -0.03 -0.18 -0.04 6.85 6.45 4aykA3 ARG 17 H 0.16 0.49 0.27 -0.55 8.46 8.82 4aykA3 ARG 17 HA -0.05 0.06 0.79 -0.75 4.34 4.38 4aykA3 ARG 17 HB2 -0.06 0.07 -0.23 -0.04 1.90 1.64 4aykA3 ARG 17 HB3 0.01 -0.06 -0.02 -0.04 1.80 1.69 4aykA3 ARG 17 HG2 -0.00 0.03 -0.34 -0.04 1.67 1.31 4aykA3 ARG 17 HG3 -0.03 0.13 0.11 -0.04 1.67 1.83 4aykA3 ARG 17 HD2 -0.02 0.07 -0.30 -0.04 3.22 2.93 4aykA3 ARG 17 HD3 -0.00 -0.08 -0.17 -0.04 3.22 2.93 4aykA3 ILE 18 H 0.04 0.14 0.12 -0.55 8.25 8.00 4aykA3 ILE 18 HA -0.02 0.16 0.81 -0.75 4.18 4.37 4aykA3 ILE 18 HB -0.26 -0.02 0.07 -0.04 1.89 1.64 4aykA3 ILE 18 HG12 -0.03 0.04 -0.06 -0.04 1.49 1.40 4aykA3 ILE 18 HG13 0.16 -0.06 -0.08 -0.04 1.21 1.20 4aykA3 ILE 18 HG23 -0.44 -0.03 -0.17 -0.04 0.93 0.25 4aykA3 ILE 18 HD13 0.02 -0.01 -0.08 -0.04 0.88 0.77 4aykA3 GLU 19 H -0.03 0.64 0.39 -0.55 8.60 9.05 4aykA3 GLU 19 HA -0.01 0.07 0.45 -0.75 4.29 4.06 4aykA3 GLU 19 HB2 0.00 -0.05 0.28 -0.04 2.09 2.28 4aykA3 GLU 19 HB3 0.01 -0.03 0.06 -0.04 1.99 1.99 4aykA3 GLU 19 HG2 0.02 -0.01 0.02 -0.04 2.34 2.32 4aykA3 GLU 19 HG3 0.02 0.10 0.07 -0.04 2.34 2.49 4aykA3 ASN 20 H -0.07 0.16 0.02 -0.55 8.53 8.09 4aykA3 ASN 20 HA -0.04 0.11 0.50 -0.75 4.76 4.58 4aykA3 ASN 20 HB2 0.01 0.02 0.03 -0.04 2.88 2.90 4aykA3 ASN 20 HB3 0.01 0.15 -0.18 -0.04 2.79 2.73 4aykA3 ASN 20 HD21 0.02 0.03 -0.08 -0.04 7.03 6.96 4aykA3 ASN 20 HD22 0.06 0.02 -0.04 -0.04 7.74 7.74 4aykA3 TYR 21 H 0.13 0.17 0.10 -0.55 8.29 8.14 4aykA3 TYR 21 HA -0.18 0.10 0.78 -0.75 4.56 4.50 4aykA3 TYR 21 HB2 -0.06 -0.02 0.05 -0.04 3.06 2.99 4aykA3 TYR 21 HB3 -0.11 0.16 -0.07 -0.04 2.98 2.92 4aykA3 TYR 21 HD2 -0.04 0.04 -0.02 -0.04 7.15 7.09 4aykA3 TYR 21 HE2 0.01 0.03 -0.05 -0.04 6.85 6.80 4aykA3 THR 22 H -0.46 0.09 0.13 -0.55 8.28 7.49 4aykA3 THR 22 HA -0.16 0.14 0.46 -0.75 4.39 4.08 4aykA3 THR 22 HB -0.59 0.05 0.11 -0.04 4.32 3.85 4aykA3 THR 22 HG23 -0.29 -0.05 0.09 -0.04 1.22 0.93 4aykA3 PRO 23 HA -0.02 0.08 0.29 -0.51 4.44 4.28 4aykA3 PRO 23 HB2 -0.01 0.03 -0.02 -0.04 2.28 2.24 4aykA3 PRO 23 HB3 -0.01 0.02 0.10 -0.04 2.02 2.09 4aykA3 PRO 23 HG2 -0.01 0.04 0.04 -0.04 2.03 2.05 4aykA3 PRO 23 HG3 -0.01 0.05 0.07 -0.04 2.03 2.10 4aykA3 PRO 23 HD2 -0.05 0.07 0.22 -0.04 3.68 3.88 4aykA3 PRO 23 HD3 -0.03 0.21 0.23 -0.04 3.65 4.01 4aykA3 ASP 24 H -0.03 -0.01 -0.59 -0.55 8.40 7.22 4aykA3 ASP 24 HA 0.01 0.04 0.38 -0.75 4.63 4.30 4aykA3 ASP 24 HB2 0.04 -0.05 0.07 -0.04 2.71 2.73 4aykA3 ASP 24 HB3 0.06 0.04 0.05 -0.04 2.70 2.81 4aykA3 LEU 25 H -0.03 0.30 -0.18 -0.55 8.37 7.92 4aykA3 LEU 25 HA -0.00 0.17 0.78 -0.75 4.35 4.55 4aykA3 LEU 25 HB2 -0.01 -0.04 -0.03 -0.04 1.64 1.52 4aykA3 LEU 25 HB3 0.01 -0.09 -0.01 -0.04 1.64 1.51 4aykA3 LEU 25 HG 0.06 -0.06 -0.61 -0.04 1.64 1.00 4aykA3 LEU 25 HD13 0.10 -0.02 -0.32 -0.04 0.93 0.65 4aykA3 LEU 25 HD23 0.04 0.04 0.04 -0.04 0.89 0.97 4aykA3 PRO 26 HA -0.08 0.19 0.36 -0.51 4.44 4.40 4aykA3 PRO 26 HB2 -0.09 -0.23 0.14 -0.04 2.28 2.07 4aykA3 PRO 26 HB3 -0.06 0.14 0.15 -0.04 2.02 2.21 4aykA3 PRO 26 HG2 -0.04 -0.13 0.06 -0.04 2.03 1.88 4aykA3 PRO 26 HG3 -0.03 0.13 0.09 -0.04 2.03 2.18 4aykA3 PRO 26 HD2 -0.01 0.06 0.19 -0.04 3.68 3.88 4aykA3 PRO 26 HD3 -0.02 0.26 0.16 -0.04 3.65 4.01 4aykA3 ARG 27 H -0.24 0.18 0.18 -0.55 8.46 8.03 4aykA3 ARG 27 HA -0.42 0.18 0.63 -0.75 4.34 3.97 4aykA3 ARG 27 HB2 -1.07 0.04 0.04 -0.04 1.90 0.88 4aykA3 ARG 27 HB3 -1.38 0.09 0.09 -0.04 1.80 0.55 4aykA3 ARG 27 HG2 -0.28 -0.07 0.18 -0.04 1.67 1.45 4aykA3 ARG 27 HG3 -0.25 0.02 -0.06 -0.04 1.67 1.34 4aykA3 ARG 27 HD2 -0.28 0.04 -0.01 -0.04 3.22 2.92 4aykA3 ARG 27 HD3 -0.32 0.05 0.03 -0.04 3.22 2.93 4aykA3 ALA 28 H -0.15 0.09 0.03 -0.55 8.40 7.83 4aykA3 ALA 28 HA -0.05 0.12 0.37 -0.75 4.34 4.03 4aykA3 ALA 28 HB3 -0.06 0.03 0.07 -0.04 1.41 1.42 4aykA3 ASP 29 H -0.04 0.07 -0.32 -0.55 8.40 7.56 4aykA3 ASP 29 HA 0.01 0.11 0.45 -0.75 4.63 4.45 4aykA3 ASP 29 HB2 -0.01 0.04 -0.01 -0.04 2.71 2.69 4aykA3 ASP 29 HB3 0.01 0.02 -0.02 -0.04 2.70 2.67 4aykA3 VAL 30 H -0.01 0.22 -0.38 -0.55 8.24 7.53 4aykA3 VAL 30 HA -0.00 0.02 0.42 -0.75 4.13 3.81 4aykA3 VAL 30 HB 0.16 0.02 0.17 -0.04 2.12 2.43 4aykA3 VAL 30 HG13 0.06 -0.01 -0.10 -0.04 0.97 0.87 4aykA3 VAL 30 HG23 -0.01 0.01 -0.03 -0.04 0.95 0.88 4aykA3 ASP 31 H 0.05 0.98 -0.03 -0.55 8.40 8.85 4aykA3 ASP 31 HA 0.15 0.01 0.38 -0.75 4.63 4.41 4aykA3 ASP 31 HB2 0.09 -0.02 0.07 -0.04 2.71 2.82 4aykA3 ASP 31 HB3 0.05 0.04 0.11 -0.04 2.70 2.86 4aykA3 HIS 32 H 0.10 0.47 -0.29 -0.55 8.41 8.15 4aykA3 HIS 32 HA -0.03 0.02 0.39 -0.75 4.63 4.25 4aykA3 HIS 32 HB2 -0.03 0.06 0.14 -0.04 3.26 3.39 4aykA3 HIS 32 HB3 -0.06 0.08 0.15 -0.04 3.20 3.33 4aykA3 HIS 32 HD2 -0.08 -0.00 -0.08 -0.04 6.97 6.76 4aykA3 HIS 32 HE1 -0.03 0.03 -0.00 -0.04 7.75 7.70 4aykA3 ALA 33 H -0.02 0.45 -0.22 -0.55 8.40 8.05 4aykA3 ALA 33 HA -0.57 0.01 0.39 -0.75 4.34 3.41 4aykA3 ALA 33 HB3 -0.10 0.01 0.09 -0.04 1.41 1.37 4aykA3 ILE 34 H -0.10 0.58 -0.18 -0.55 8.25 7.99 4aykA3 ILE 34 HA -0.21 0.04 0.44 -0.75 4.18 3.70 4aykA3 ILE 34 HB -0.02 0.05 0.09 -0.04 1.89 1.97 4aykA3 ILE 34 HG12 -0.09 0.17 0.03 -0.04 1.49 1.56 4aykA3 ILE 34 HG13 -0.11 -0.04 -0.06 -0.04 1.21 0.97 4aykA3 ILE 34 HG23 -0.21 -0.01 -0.13 -0.04 0.93 0.54 4aykA3 ILE 34 HD13 -0.22 -0.01 -0.09 -0.04 0.88 0.51 4aykA3 GLU 35 H -0.05 0.84 -0.03 -0.55 8.60 8.81 4aykA3 GLU 35 HA 0.18 0.02 0.44 -0.75 4.29 4.17 4aykA3 GLU 35 HB2 0.12 -0.02 0.07 -0.04 2.09 2.23 4aykA3 GLU 35 HB3 0.00 0.01 0.12 -0.04 1.99 2.08 4aykA3 GLU 35 HG2 0.05 -0.00 -0.20 -0.04 2.34 2.15 4aykA3 GLU 35 HG3 0.14 -0.02 0.02 -0.04 2.34 2.44 4aykA3 LYS 36 H -0.32 0.84 -0.06 -0.55 8.42 8.33 4aykA3 LYS 36 HA -0.16 -0.00 0.40 -0.75 4.32 3.80 4aykA3 LYS 36 HB2 -0.85 -0.01 0.11 -0.04 1.87 1.09 4aykA3 LYS 36 HB3 -0.66 0.05 0.10 -0.04 1.79 1.24 4aykA3 LYS 36 HG2 -0.12 -0.01 -0.15 -0.04 1.46 1.14 4aykA3 LYS 36 HG3 -0.15 -0.02 0.05 -0.04 1.46 1.30 4aykA3 LYS 36 HD2 -0.23 -0.02 -0.02 -0.04 1.69 1.38 4aykA3 LYS 36 HD3 -0.21 -0.03 -0.04 -0.04 1.68 1.36 4aykA3 LYS 36 HE2 0.06 -0.03 -0.01 -0.04 2.99 2.97 4aykA3 LYS 36 HE3 0.04 0.02 -0.02 -0.04 2.99 2.99 4aykA3 ALA 37 H -0.24 0.36 -0.49 -0.55 8.40 7.49 4aykA3 ALA 37 HA 0.04 -0.02 0.38 -0.75 4.34 4.00 4aykA3 ALA 37 HB3 -0.09 0.05 0.05 -0.04 1.41 1.38 4aykA3 PHE 38 H -0.17 0.42 -0.19 -0.55 8.34 7.85 4aykA3 PHE 38 HA -0.29 0.03 0.35 -0.75 4.62 3.95 4aykA3 PHE 38 HB2 -0.15 0.11 0.14 -0.04 3.15 3.21 4aykA3 PHE 38 HB3 -0.22 -0.02 -0.05 -0.04 3.06 2.73 4aykA3 PHE 38 HD2 -1.52 0.03 -0.07 -0.04 7.28 5.68 4aykA3 PHE 38 HE2 -0.99 -0.01 -0.13 -0.04 7.38 6.20 4aykA3 PHE 38 HZ -0.37 0.01 -0.13 -0.04 7.32 6.79 4aykA3 GLN 39 H 0.07 0.43 -0.28 -0.55 8.47 8.15 4aykA3 GLN 39 HA 0.12 0.04 0.40 -0.75 4.36 4.17 4aykA3 GLN 39 HB2 0.00 0.13 0.16 -0.04 2.15 2.40 4aykA3 GLN 39 HB3 0.02 -0.03 -0.00 -0.04 2.02 1.97 4aykA3 GLN 39 HG2 0.04 -0.05 0.01 -0.04 2.40 2.36 4aykA3 GLN 39 HG3 0.07 0.00 0.04 -0.04 2.39 2.45 4aykA3 GLN 39 HE21 0.18 0.05 -0.22 -0.04 6.97 6.94 4aykA3 GLN 39 HE22 0.21 -0.03 -0.13 -0.04 7.69 7.70 4aykA3 LEU 40 H -0.06 0.43 -0.24 -0.55 8.37 7.95 4aykA3 LEU 40 HA -0.13 -0.01 0.40 -0.75 4.35 3.87 4aykA3 LEU 40 HB2 -0.42 0.17 0.16 -0.04 1.64 1.51 4aykA3 LEU 40 HB3 -0.49 -0.10 -0.01 -0.04 1.64 1.01 4aykA3 LEU 40 HG -0.10 0.19 0.09 -0.04 1.64 1.78 4aykA3 LEU 40 HD13 -0.12 -0.03 -0.07 -0.04 0.93 0.67 4aykA3 LEU 40 HD23 -0.12 -0.02 0.02 -0.04 0.89 0.73 4aykA3 TRP 41 H -0.06 0.41 -0.18 -0.55 7.97 7.60 4aykA3 TRP 41 HA 0.02 -0.00 0.42 -0.75 4.62 4.30 4aykA3 TRP 41 HB2 -0.03 0.08 0.09 -0.04 3.23 3.33 4aykA3 TRP 41 HB3 0.08 0.01 -0.05 -0.04 3.23 3.22 4aykA3 TRP 41 HD1 -0.30 0.08 -0.11 -0.04 7.22 6.85 4aykA3 TRP 41 HE1 -0.18 0.02 0.01 -0.04 10.20 10.00 4aykA3 TRP 41 HE3 0.02 0.06 -0.03 -0.04 7.59 7.60 4aykA3 TRP 41 HZ2 -0.12 0.02 -0.06 -0.04 7.44 7.24 4aykA3 TRP 41 HZ3 -0.01 0.01 -0.10 -0.04 7.13 6.99 4aykA3 TRP 41 HH2 -0.06 -0.10 -0.03 -0.04 7.19 6.96 4aykA3 SER 42 H 0.29 0.61 -0.08 -0.55 8.46 8.74 4aykA3 SER 42 HA 0.27 0.12 0.47 -0.75 4.49 4.59 4aykA3 SER 42 HB2 0.47 -0.08 0.05 -0.04 3.95 4.35 4aykA3 SER 42 HB3 0.20 -0.09 0.12 -0.04 3.93 4.12 4aykA3 ASN 43 H 0.09 0.74 -0.09 -0.55 8.53 8.72 4aykA3 ASN 43 HA 0.05 -0.01 0.41 -0.75 4.76 4.45 4aykA3 ASN 43 HB2 -0.00 0.09 0.13 -0.04 2.88 3.05 4aykA3 ASN 43 HB3 0.01 -0.11 0.05 -0.04 2.79 2.71 4aykA3 ASN 43 HD21 -0.02 -0.07 -0.13 -0.04 7.03 6.76 4aykA3 ASN 43 HD22 0.01 -0.15 -0.12 -0.04 7.74 7.44 4aykA3 VAL 44 H 0.08 0.29 -0.52 -0.55 8.24 7.54 4aykA3 VAL 44 HA 0.05 0.09 0.82 -0.75 4.13 4.34 4aykA3 VAL 44 HB 0.06 -0.08 0.19 -0.04 2.12 2.25 4aykA3 VAL 44 HG13 -0.01 -0.04 -0.07 -0.04 0.97 0.81 4aykA3 VAL 44 HG23 0.06 0.10 0.04 -0.04 0.95 1.11 4aykA3 THR 45 H 0.11 0.56 -0.21 -0.55 8.28 8.19 4aykA3 THR 45 HA 0.08 0.13 0.75 -0.75 4.39 4.60 4aykA3 THR 45 HB 0.03 -0.09 0.05 -0.04 4.32 4.27 4aykA3 THR 45 HG23 0.18 -0.03 -0.20 -0.04 1.22 1.12 4aykA3 PRO 46 HA 0.03 0.09 0.38 -0.51 4.44 4.42 4aykA3 PRO 46 HB2 0.00 0.01 0.02 -0.04 2.28 2.27 4aykA3 PRO 46 HB3 0.03 -0.04 0.02 -0.04 2.02 1.99 4aykA3 PRO 46 HG2 0.00 0.04 -0.07 -0.04 2.03 1.96 4aykA3 PRO 46 HG3 0.05 0.07 -0.11 -0.04 2.03 2.00 4aykA3 PRO 46 HD2 0.02 0.11 0.12 -0.04 3.68 3.89 4aykA3 PRO 46 HD3 0.05 0.11 -0.15 -0.04 3.65 3.62 4aykA3 LEU 47 H -0.04 -0.04 -0.73 -0.55 8.37 7.02 4aykA3 LEU 47 HA -0.16 0.23 0.53 -0.75 4.35 4.20 4aykA3 LEU 47 HB2 -0.01 -0.03 -0.10 -0.04 1.64 1.46 4aykA3 LEU 47 HB3 -0.40 -0.01 -0.04 -0.04 1.64 1.14 4aykA3 LEU 47 HG -0.26 -0.08 -0.03 -0.04 1.64 1.23 4aykA3 LEU 47 HD13 -0.28 -0.00 -0.06 -0.04 0.93 0.55 4aykA3 LEU 47 HD23 -0.59 0.01 -0.05 -0.04 0.89 0.22 4aykA3 THR 48 H -0.24 0.33 0.36 -0.55 8.28 8.17 4aykA3 THR 48 HA -0.05 0.16 0.88 -0.75 4.39 4.63 4aykA3 THR 48 HB -0.15 -0.03 0.06 -0.04 4.32 4.16 4aykA3 THR 48 HG23 -0.05 0.05 -0.14 -0.04 1.22 1.04 4aykA3 PHE 49 H 0.08 0.19 0.18 -0.55 8.34 8.23 4aykA3 PHE 49 HA -0.18 0.43 0.99 -0.75 4.62 5.11 4aykA3 PHE 49 HB2 -0.20 -0.04 -0.01 -0.04 3.15 2.86 4aykA3 PHE 49 HB3 -0.73 -0.06 -0.04 -0.04 3.06 2.19 4aykA3 PHE 49 HD2 -0.18 -0.01 -0.19 -0.04 7.28 6.86 4aykA3 PHE 49 HE2 0.10 0.04 -0.19 -0.04 7.38 7.29 4aykA3 PHE 49 HZ 0.03 0.04 -0.16 -0.04 7.32 7.19 4aykA3 THR 50 H -0.05 0.35 0.28 -0.55 8.28 8.31 4aykA3 THR 50 HA -0.05 0.05 0.72 -0.75 4.39 4.36 4aykA3 THR 50 HB -0.12 -0.02 -0.00 -0.04 4.32 4.13 4aykA3 THR 50 HG23 -0.10 0.03 -0.03 -0.04 1.22 1.09 4aykA3 LYS 51 H -0.16 0.11 0.15 -0.55 8.42 7.97 4aykA3 LYS 51 HA -1.14 0.17 0.69 -0.75 4.32 3.28 4aykA3 LYS 51 HB2 -0.22 -0.03 0.09 -0.04 1.87 1.67 4aykA3 LYS 51 HB3 -0.15 -0.03 0.07 -0.04 1.79 1.65 4aykA3 LYS 51 HG2 -0.21 0.07 -0.16 -0.04 1.46 1.12 4aykA3 LYS 51 HG3 -0.50 0.04 0.07 -0.04 1.46 1.03 4aykA3 LYS 51 HD2 0.14 -0.03 -0.02 -0.04 1.69 1.73 4aykA3 LYS 51 HD3 0.01 -0.02 -0.06 -0.04 1.68 1.57 4aykA3 LYS 51 HE2 0.03 0.08 -0.05 -0.04 2.99 3.01 4aykA3 LYS 51 HE3 0.15 -0.06 -0.00 -0.04 2.99 3.04 4aykA3 VAL 52 H -0.36 0.49 0.35 -0.55 8.24 8.16 4aykA3 VAL 52 HA -0.11 0.09 0.90 -0.75 4.13 4.25 4aykA3 VAL 52 HB -0.08 0.10 0.04 -0.04 2.12 2.14 4aykA3 VAL 52 HG13 -0.13 0.02 -0.19 -0.04 0.97 0.62 4aykA3 VAL 52 HG23 -0.12 0.06 -0.14 -0.04 0.95 0.71 4aykA3 SER 53 H -0.06 0.15 0.15 -0.55 8.46 8.16 4aykA3 SER 53 HA -0.02 0.16 0.73 -0.75 4.49 4.60 4aykA3 SER 53 HB2 -0.02 -0.02 0.04 -0.04 3.95 3.91 4aykA3 SER 53 HB3 -0.02 -0.00 0.05 -0.04 3.93 3.91 4aykA3 GLU 54 H -0.04 0.08 -0.03 -0.55 8.60 8.06 4aykA3 GLU 54 HA -0.01 0.17 0.71 -0.75 4.29 4.40 4aykA3 GLU 54 HB2 -0.02 -0.05 -0.02 -0.04 2.09 1.96 4aykA3 GLU 54 HB3 -0.01 -0.03 0.03 -0.04 1.99 1.94 4aykA3 GLU 54 HG2 -0.01 0.06 0.03 -0.04 2.34 2.39 4aykA3 GLU 54 HG3 -0.01 -0.07 -0.59 -0.04 2.34 1.63 4aykA3 GLY 55 H -0.01 0.06 0.08 -0.55 8.43 8.01 4aykA3 GLY 55 HA2 -0.00 -0.04 0.34 -0.51 4.01 3.79 4aykA3 GLY 55 HA3 -0.01 0.15 0.55 -0.51 4.01 4.19 4aykA3 GLN 56 H -0.00 0.04 0.11 -0.55 8.47 8.07 4aykA3 GLN 56 HA 0.01 0.10 0.46 -0.75 4.36 4.18 4aykA3 GLN 56 HB2 0.01 -0.03 0.04 -0.04 2.15 2.13 4aykA3 GLN 56 HB3 0.03 0.09 0.01 -0.04 2.02 2.11 4aykA3 GLN 56 HG2 0.02 0.05 -0.01 -0.04 2.40 2.41 4aykA3 GLN 56 HG3 0.01 -0.10 -0.01 -0.04 2.39 2.25 4aykA3 GLN 56 HE21 0.02 -0.00 -0.01 -0.04 6.97 6.93 4aykA3 GLN 56 HE22 0.02 -0.01 0.00 -0.04 7.69 7.66 4aykA3 ALA 57 H 0.02 0.20 0.06 -0.55 8.40 8.13 4aykA3 ALA 57 HA -0.03 0.13 0.68 -0.75 4.34 4.36 4aykA3 ALA 57 HB3 -0.02 0.02 -0.37 -0.04 1.41 1.00 4aykA3 ASP 58 H -0.07 0.08 0.12 -0.55 8.40 7.99 4aykA3 ASP 58 HA -0.01 0.04 0.40 -0.75 4.63 4.30 4aykA3 ASP 58 HB2 -0.27 -0.01 0.30 -0.04 2.71 2.69 4aykA3 ASP 58 HB3 -0.80 0.07 0.07 -0.04 2.70 2.00 4aykA3 ILE 59 H 0.00 0.41 0.06 -0.55 8.25 8.17 4aykA3 ILE 59 HA 0.11 0.27 0.85 -0.75 4.18 4.66 4aykA3 ILE 59 HB 0.17 -0.12 0.08 -0.04 1.89 1.99 4aykA3 ILE 59 HG12 0.02 0.15 -0.09 -0.04 1.49 1.52 4aykA3 ILE 59 HG13 -0.21 -0.13 -0.32 -0.04 1.21 0.51 4aykA3 ILE 59 HG23 0.14 0.04 -0.13 -0.04 0.93 0.94 4aykA3 ILE 59 HD13 0.13 -0.01 -0.11 -0.04 0.88 0.85 4aykA3 MET 60 H 0.14 0.31 -0.04 -0.55 8.47 8.32 4aykA3 MET 60 HA 0.10 0.12 0.90 -0.75 4.52 4.88 4aykA3 MET 60 HB2 0.12 -0.01 0.10 -0.04 2.15 2.32 4aykA3 MET 60 HB3 0.08 -0.01 -0.00 -0.04 2.03 2.05 4aykA3 MET 60 HG2 0.06 -0.04 -0.11 -0.04 2.63 2.50 4aykA3 MET 60 HG3 0.09 0.16 -0.15 -0.04 2.56 2.61 4aykA3 MET 60 HE3 0.04 -0.02 -0.04 -0.04 2.10 2.04 4aykA3 ILE 61 H 0.07 0.45 0.30 -0.55 8.25 8.53 4aykA3 ILE 61 HA 0.08 0.29 1.01 -0.75 4.18 4.81 4aykA3 ILE 61 HB -0.03 -0.11 0.10 -0.04 1.89 1.82 4aykA3 ILE 61 HG12 0.09 0.08 -0.10 -0.04 1.49 1.51 4aykA3 ILE 61 HG13 0.11 -0.01 -0.33 -0.04 1.21 0.94 4aykA3 ILE 61 HG23 -0.36 0.00 -0.07 -0.04 0.93 0.46 4aykA3 ILE 61 HD13 -0.03 -0.02 -0.12 -0.04 0.88 0.67 4aykA3 SER 62 H -0.04 0.61 0.36 -0.55 8.46 8.84 4aykA3 SER 62 HA -0.04 0.02 0.84 -0.75 4.49 4.55 4aykA3 SER 62 HB2 -0.07 0.01 0.06 -0.04 3.95 3.91 4aykA3 SER 62 HB3 -0.02 0.03 -0.17 -0.04 3.93 3.73 4aykA3 PHE 63 H 0.12 0.18 0.19 -0.55 8.34 8.27 4aykA3 PHE 63 HA -0.01 0.17 1.03 -0.75 4.62 5.06 4aykA3 PHE 63 HB2 -0.06 -0.02 0.08 -0.04 3.15 3.10 4aykA3 PHE 63 HB3 -0.03 0.03 0.01 -0.04 3.06 3.03 4aykA3 PHE 63 HD2 -0.09 0.07 -0.10 -0.04 7.28 7.12 4aykA3 PHE 63 HE2 -0.53 0.01 -0.06 -0.04 7.38 6.76 4aykA3 PHE 63 HZ -0.67 -0.03 -0.05 -0.04 7.32 6.52 4aykA3 VAL 64 H -0.06 0.48 0.30 -0.55 8.24 8.41 4aykA3 VAL 64 HA -0.04 0.17 0.84 -0.75 4.13 4.35 4aykA3 VAL 64 HB -0.31 0.05 -0.03 -0.04 2.12 1.79 4aykA3 VAL 64 HG13 -0.30 0.02 -0.27 -0.04 0.97 0.38 4aykA3 VAL 64 HG23 -0.35 0.00 -0.13 -0.04 0.95 0.43 4aykA3 ARG 65 H 0.01 0.26 0.10 -0.55 8.46 8.27 4aykA3 ARG 65 HA -0.09 0.01 0.89 -0.75 4.34 4.40 4aykA3 ARG 65 HB2 0.03 0.03 0.04 -0.04 1.90 1.96 4aykA3 ARG 65 HB3 0.01 0.00 -0.05 -0.04 1.80 1.73 4aykA3 ARG 65 HG2 -0.01 -0.02 -0.17 -0.04 1.67 1.42 4aykA3 ARG 65 HG3 0.01 -0.05 -0.42 -0.04 1.67 1.17 4aykA3 ARG 65 HD2 0.01 0.01 -0.08 -0.04 3.22 3.11 4aykA3 ARG 65 HD3 0.01 0.03 -0.10 -0.04 3.22 3.12 4aykA3 GLY 66 H 0.03 0.06 0.10 -0.55 8.43 8.07 4aykA3 GLY 66 HA2 0.19 0.06 0.34 -0.51 4.01 4.09 4aykA3 GLY 66 HA3 0.12 0.03 0.37 -0.51 4.01 4.03 4aykA3 ASP 67 H 0.14 0.09 0.20 -0.55 8.40 8.28 4aykA3 ASP 67 HA 0.21 -0.05 0.49 -0.75 4.63 4.53 4aykA3 ASP 67 HB2 0.08 0.03 0.17 -0.04 2.71 2.95 4aykA3 ASP 67 HB3 0.08 0.03 0.17 -0.04 2.70 2.93 4aykA3 HIS 68 H -0.07 0.08 0.06 -0.55 8.41 7.93 4aykA3 HIS 68 HA 0.09 0.21 0.77 -0.75 4.63 4.95 4aykA3 HIS 68 HB2 0.12 0.02 0.13 -0.04 3.26 3.48 4aykA3 HIS 68 HB3 0.13 0.06 -0.10 -0.04 3.20 3.24 4aykA3 HIS 68 HD2 0.32 0.04 -0.10 -0.04 6.97 7.19 4aykA3 HIS 68 HE1 0.36 0.14 -0.12 -0.04 7.75 8.09 4aykA3 ARG 69 H 0.00 0.11 -0.14 -0.55 8.46 7.88 4aykA3 ARG 69 HA -0.01 0.01 0.29 -0.75 4.34 3.88 4aykA3 ARG 69 HB2 0.06 0.23 -0.03 -0.04 1.90 2.12 4aykA3 ARG 69 HB3 0.03 -0.01 0.18 -0.04 1.80 1.96 4aykA3 ARG 69 HG2 0.03 -0.00 0.00 -0.04 1.67 1.65 4aykA3 ARG 69 HG3 0.05 -0.05 -0.19 -0.04 1.67 1.44 4aykA3 ARG 69 HD2 0.04 -0.01 -0.04 -0.04 3.22 3.17 4aykA3 ARG 69 HD3 0.05 0.04 -0.07 -0.04 3.22 3.20 4aykA3 ASP 70 H -0.17 0.03 -0.05 -0.55 8.40 7.66 4aykA3 ASP 70 HA -0.01 0.24 0.73 -0.75 4.63 4.83 4aykA3 ASP 70 HB2 -0.60 -0.08 -0.24 -0.04 2.71 1.75 4aykA3 ASP 70 HB3 -0.08 -0.07 -0.04 -0.04 2.70 2.47 4aykA3 ASN 71 H -0.02 0.22 0.06 -0.55 8.53 8.25 4aykA3 ASN 71 HA -0.05 0.15 0.61 -0.75 4.76 4.72 4aykA3 ASN 71 HB2 -0.04 0.02 0.06 -0.04 2.88 2.87 4aykA3 ASN 71 HB3 -0.05 0.03 0.16 -0.04 2.79 2.89 4aykA3 ASN 71 HD21 -0.02 0.03 -0.03 -0.04 7.03 6.97 4aykA3 ASN 71 HD22 -0.01 0.01 -0.07 -0.04 7.74 7.62 4aykA3 SER 72 H -0.15 -0.06 -0.65 -0.55 8.46 7.05 4aykA3 SER 72 HA -0.17 0.23 0.71 -0.75 4.49 4.49 4aykA3 SER 72 HB2 -0.49 -0.07 -0.00 -0.04 3.95 3.35 4aykA3 SER 72 HB3 -0.44 0.02 0.02 -0.04 3.93 3.49 4aykA3 PRO 73 HA 0.12 -0.01 0.32 -0.51 4.44 4.36 4aykA3 PRO 73 HB2 0.05 0.11 -0.12 -0.04 2.28 2.28 4aykA3 PRO 73 HB3 0.04 -0.11 0.04 -0.04 2.02 1.96 4aykA3 PRO 73 HG2 -0.02 0.05 -0.03 -0.04 2.03 1.99 4aykA3 PRO 73 HG3 -0.02 0.05 -0.01 -0.04 2.03 2.00 4aykA3 PRO 73 HD2 -0.08 0.16 -0.03 -0.04 3.68 3.68 4aykA3 PRO 73 HD3 -0.08 0.11 -0.51 -0.04 3.65 3.12 4aykA3 PHE 74 H 0.44 0.12 -0.07 -0.55 8.34 8.27 4aykA3 PHE 74 HA 0.07 0.13 0.45 -0.75 4.62 4.52 4aykA3 PHE 74 HB2 0.10 -0.15 0.07 -0.04 3.15 3.12 4aykA3 PHE 74 HB3 0.06 0.14 -0.03 -0.04 3.06 3.19 4aykA3 PHE 74 HD2 0.14 0.17 -0.07 -0.04 7.28 7.49 4aykA3 PHE 74 HE2 0.10 -0.01 -0.38 -0.04 7.38 7.05 4aykA3 PHE 74 HZ 0.11 -0.05 -0.34 -0.04 7.32 7.01 4aykA3 ASP 75 H 0.15 0.28 0.07 -0.55 8.40 8.35 4aykA3 ASP 75 HA 0.07 0.09 0.73 -0.75 4.63 4.77 4aykA3 ASP 75 HB2 0.03 0.02 -0.04 -0.04 2.71 2.67 4aykA3 ASP 75 HB3 0.04 0.03 -0.14 -0.04 2.70 2.60 4aykA3 GLY 76 H 0.10 0.13 -0.23 -0.55 8.43 7.88 4aykA3 GLY 76 HA2 0.03 -0.03 0.28 -0.51 4.01 3.78 4aykA3 GLY 76 HA3 0.03 0.03 0.35 -0.51 4.01 3.90 4aykA3 PRO 77 HA -0.09 0.01 0.26 -0.51 4.44 4.11 4aykA3 PRO 77 HB2 -0.03 0.02 -0.02 -0.04 2.28 2.21 4aykA3 PRO 77 HB3 -0.08 0.00 0.10 -0.04 2.02 2.00 4aykA3 PRO 77 HG2 -0.02 0.02 0.08 -0.04 2.03 2.07 4aykA3 PRO 77 HG3 -0.04 0.05 0.09 -0.04 2.03 2.08 4aykA3 PRO 77 HD2 -0.00 0.11 0.21 -0.04 3.68 3.96 4aykA3 PRO 77 HD3 -0.01 0.07 0.20 -0.04 3.65 3.86 4aykA3 GLY 78 H 0.01 0.07 -0.51 -0.55 8.43 7.46 4aykA3 GLY 78 HA2 0.01 0.10 0.64 -0.51 4.01 4.26 4aykA3 GLY 78 HA3 0.02 -0.09 0.30 -0.51 4.01 3.73 4aykA3 GLY 79 H 0.03 0.01 0.14 -0.55 8.43 8.06 4aykA3 GLY 79 HA2 0.02 -0.03 0.33 -0.51 4.01 3.83 4aykA3 GLY 79 HA3 0.05 0.04 0.65 -0.51 4.01 4.23 4aykA3 ASN 80 H -0.00 0.07 0.12 -0.55 8.53 8.17 4aykA3 ASN 80 HA 0.07 0.06 0.50 -0.75 4.76 4.63 4aykA3 ASN 80 HB2 -0.06 0.00 0.01 -0.04 2.88 2.78 4aykA3 ASN 80 HB3 0.06 0.07 0.10 -0.04 2.79 2.98 4aykA3 ASN 80 HD21 -0.07 0.00 0.01 -0.04 7.03 6.93 4aykA3 ASN 80 HD22 -0.14 0.03 -0.01 -0.04 7.74 7.57 4aykA3 LEU 81 H 0.14 0.14 0.20 -0.55 8.37 8.30 4aykA3 LEU 81 HA 0.17 0.17 0.63 -0.75 4.35 4.57 4aykA3 LEU 81 HB2 0.19 0.01 0.07 -0.04 1.64 1.87 4aykA3 LEU 81 HB3 0.12 -0.05 0.10 -0.04 1.64 1.77 4aykA3 LEU 81 HG 0.07 -0.01 0.05 -0.04 1.64 1.71 4aykA3 LEU 81 HD13 -0.10 -0.01 0.02 -0.04 0.93 0.80 4aykA3 LEU 81 HD23 -0.12 0.03 -0.12 -0.04 0.89 0.64 4aykA3 ALA 82 H 0.20 0.14 0.04 -0.55 8.40 8.24 4aykA3 ALA 82 HA 0.24 0.04 0.40 -0.75 4.34 4.26 4aykA3 ALA 82 HB3 -0.11 0.08 0.01 -0.04 1.41 1.35 4aykA3 HIS 83 H -0.29 0.53 0.28 -0.55 8.41 8.39 4aykA3 HIS 83 HA -0.07 0.12 0.52 -0.75 4.63 4.44 4aykA3 HIS 83 HB2 -0.21 -0.00 0.16 -0.04 3.26 3.16 4aykA3 HIS 83 HB3 -0.13 0.06 -0.23 -0.04 3.20 2.87 4aykA3 HIS 83 HD2 -0.19 -0.02 -0.27 -0.04 6.97 6.44 4aykA3 HIS 83 HE1 -0.53 -0.00 -0.17 -0.04 7.75 7.01 4aykA3 ALA 84 H -0.05 0.27 0.22 -0.55 8.40 8.28 4aykA3 ALA 84 HA -0.19 0.09 0.68 -0.75 4.34 4.17 4aykA3 ALA 84 HB3 -0.02 0.05 -0.11 -0.04 1.41 1.29 4aykA3 PHE 85 H 0.20 0.46 0.17 -0.55 8.34 8.62 4aykA3 PHE 85 HA -0.02 0.07 0.76 -0.75 4.62 4.68 4aykA3 PHE 85 HB2 0.02 0.09 0.13 -0.04 3.15 3.35 4aykA3 PHE 85 HB3 0.00 -0.03 0.06 -0.04 3.06 3.05 4aykA3 PHE 85 HD2 -0.05 0.12 0.04 -0.04 7.28 7.34 4aykA3 PHE 85 HE2 -0.24 -0.03 -0.06 -0.04 7.38 7.00 4aykA3 PHE 85 HZ 0.03 -0.06 -0.05 -0.04 7.32 7.20 4aykA3 GLN 86 H 0.14 0.02 0.14 -0.55 8.47 8.22 4aykA3 GLN 86 HA 0.02 0.14 0.35 -0.75 4.36 4.11 4aykA3 GLN 86 HB2 0.03 -0.10 0.05 -0.04 2.15 2.09 4aykA3 GLN 86 HB3 -0.02 0.14 0.02 -0.04 2.02 2.12 4aykA3 GLN 86 HG2 -0.02 0.08 0.06 -0.04 2.40 2.48 4aykA3 GLN 86 HG3 0.02 -0.10 0.11 -0.04 2.39 2.38 4aykA3 GLN 86 HE21 -0.02 -0.03 0.03 -0.04 6.97 6.91 4aykA3 GLN 86 HE22 -0.02 0.01 0.04 -0.04 7.69 7.67 4aykA3 PRO 87 HA 0.08 -0.01 0.43 -0.51 4.44 4.42 4aykA3 PRO 87 HB2 -0.56 0.15 0.15 -0.04 2.28 1.98 4aykA3 PRO 87 HB3 -0.01 0.09 0.17 -0.04 2.02 2.23 4aykA3 PRO 87 HG2 -0.15 0.05 0.09 -0.04 2.03 1.99 4aykA3 PRO 87 HG3 -0.03 0.12 0.08 -0.04 2.03 2.17 4aykA3 PRO 87 HD2 -0.04 0.00 0.20 -0.04 3.68 3.80 4aykA3 PRO 87 HD3 0.02 0.18 0.20 -0.04 3.65 4.01 4aykA3 GLY 88 H 0.01 0.18 0.16 -0.55 8.43 8.24 4aykA3 GLY 88 HA2 -0.23 0.11 0.50 -0.51 4.01 3.88 4aykA3 GLY 88 HA3 -0.08 -0.03 0.27 -0.51 4.01 3.65 4aykA3 PRO 89 HA 0.10 0.17 0.43 -0.51 4.44 4.63 4aykA3 PRO 89 HB2 0.02 -0.02 0.03 -0.04 2.28 2.26 4aykA3 PRO 89 HB3 0.04 0.04 0.11 -0.04 2.02 2.17 4aykA3 PRO 89 HG2 -0.01 -0.01 0.04 -0.04 2.03 2.01 4aykA3 PRO 89 HG3 -0.01 0.05 0.06 -0.04 2.03 2.09 4aykA3 PRO 89 HD2 -0.05 0.08 0.19 -0.04 3.68 3.86 4aykA3 PRO 89 HD3 -0.08 0.19 0.17 -0.04 3.65 3.89 4aykA3 GLY 90 H 0.05 0.10 0.16 -0.55 8.43 8.20 4aykA3 GLY 90 HA2 0.02 0.00 0.36 -0.51 4.01 3.88 4aykA3 GLY 90 HA3 -0.01 -0.01 0.53 -0.51 4.01 4.01 4aykA3 ILE 91 H -0.07 0.10 0.22 -0.55 8.25 7.95 4aykA3 ILE 91 HA -0.04 0.08 0.48 -0.75 4.18 3.95 4aykA3 ILE 91 HB -0.19 -0.04 0.12 -0.04 1.89 1.74 4aykA3 ILE 91 HG12 -0.92 -0.00 0.03 -0.04 1.49 0.56 4aykA3 ILE 91 HG13 -0.14 0.01 0.09 -0.04 1.21 1.13 4aykA3 ILE 91 HG23 -0.43 -0.01 -0.05 -0.04 0.93 0.40 4aykA3 ILE 91 HD13 -0.48 -0.01 -0.00 -0.04 0.88 0.35 4aykA3 GLY 92 H -0.02 0.21 -0.49 -0.55 8.43 7.57 4aykA3 GLY 92 HA2 0.11 -0.06 0.36 -0.51 4.01 3.91 4aykA3 GLY 92 HA3 0.05 0.05 0.22 -0.51 4.01 3.82 4aykA3 GLY 93 H 0.21 0.34 0.01 -0.55 8.43 8.44 4aykA3 GLY 93 HA2 0.31 0.01 0.35 -0.51 4.01 4.18 4aykA3 GLY 93 HA3 0.38 0.22 0.65 -0.51 4.01 4.76 4aykA3 ASP 94 H 0.20 0.43 -0.68 -0.55 8.40 7.80 4aykA3 ASP 94 HA 0.18 0.08 0.62 -0.75 4.63 4.76 4aykA3 ASP 94 HB2 0.25 0.02 0.19 -0.04 2.71 3.13 4aykA3 ASP 94 HB3 0.29 -0.08 -0.02 -0.04 2.70 2.85 4aykA3 ALA 95 H 0.18 0.58 0.44 -0.55 8.40 9.04 4aykA3 ALA 95 HA 0.00 0.10 1.00 -0.75 4.34 4.68 4aykA3 ALA 95 HB3 0.04 -0.00 0.07 -0.04 1.41 1.48 4aykA3 HIS 96 H -0.24 0.59 0.38 -0.55 8.41 8.60 4aykA3 HIS 96 HA -0.10 0.20 0.88 -0.75 4.63 4.86 4aykA3 HIS 96 HB2 -1.07 -0.01 0.02 -0.04 3.26 2.16 4aykA3 HIS 96 HB3 -0.18 -0.04 -0.08 -0.04 3.20 2.86 4aykA3 HIS 96 HD2 0.12 0.02 -0.69 -0.04 6.97 6.38 4aykA3 HIS 96 HE1 0.59 0.01 -0.11 -0.04 7.75 8.19 4aykA3 PHE 97 H -0.08 0.36 0.37 -0.55 8.34 8.44 4aykA3 PHE 97 HA -0.06 0.15 0.99 -0.75 4.62 4.95 4aykA3 PHE 97 HB2 -1.12 0.00 0.13 -0.04 3.15 2.12 4aykA3 PHE 97 HB3 -0.24 0.03 -0.03 -0.04 3.06 2.78 4aykA3 PHE 97 HD2 -0.54 0.07 -0.09 -0.04 7.28 6.68 4aykA3 PHE 97 HE2 -0.22 -0.02 -0.15 -0.04 7.38 6.96 4aykA3 PHE 97 HZ -0.16 0.01 -0.05 -0.04 7.32 7.08 4aykA3 ASP 98 H 0.27 0.40 0.29 -0.55 8.40 8.81 4aykA3 ASP 98 HA -0.59 0.04 0.57 -0.75 4.63 3.89 4aykA3 ASP 98 HB2 -0.07 0.10 0.06 -0.04 2.71 2.77 4aykA3 ASP 98 HB3 0.18 0.04 0.29 -0.04 2.70 3.17 4aykA3 GLU 99 H -0.11 0.46 0.40 -0.55 8.60 8.80 4aykA3 GLU 99 HA 0.41 0.16 0.73 -0.75 4.29 4.84 4aykA3 GLU 99 HB2 0.22 -0.04 0.00 -0.04 2.09 2.23 4aykA3 GLU 99 HB3 0.04 0.10 -0.04 -0.04 1.99 2.05 4aykA3 GLU 99 HG2 0.03 -0.03 -0.04 -0.04 2.34 2.26 4aykA3 GLU 99 HG3 0.03 0.00 -0.07 -0.04 2.34 2.25 4aykA3 ASP 100 H -0.12 0.05 -0.04 -0.55 8.40 7.74 4aykA3 ASP 100 HA -0.07 0.09 0.47 -0.75 4.63 4.36 4aykA3 ASP 100 HB2 -0.12 0.07 -0.04 -0.04 2.71 2.58 4aykA3 ASP 100 HB3 -0.08 0.00 -0.02 -0.04 2.70 2.56 4aykA3 GLU 101 H -0.24 0.03 -0.52 -0.55 8.60 7.33 4aykA3 GLU 101 HA -0.42 0.12 0.62 -0.75 4.29 3.85 4aykA3 GLU 101 HB2 -0.97 0.07 -0.07 -0.04 2.09 1.07 4aykA3 GLU 101 HB3 -1.24 -0.01 -0.05 -0.04 1.99 0.64 4aykA3 GLU 101 HG2 -0.34 -0.10 -0.17 -0.04 2.34 1.69 4aykA3 GLU 101 HG3 -0.56 0.04 -0.03 -0.04 2.34 1.75 4aykA3 ARG 102 H -0.47 0.11 0.08 -0.55 8.46 7.62 4aykA3 ARG 102 HA -0.18 0.13 0.64 -0.75 4.34 4.17 4aykA3 ARG 102 HB2 -0.10 0.03 0.07 -0.04 1.90 1.86 4aykA3 ARG 102 HB3 -0.08 -0.07 0.15 -0.04 1.80 1.77 4aykA3 ARG 102 HG2 0.01 0.04 -0.30 -0.04 1.67 1.37 4aykA3 ARG 102 HG3 -0.02 0.04 0.01 -0.04 1.67 1.66 4aykA3 ARG 102 HD2 0.01 -0.07 -0.01 -0.04 3.22 3.11 4aykA3 ARG 102 HD3 0.01 -0.00 -0.03 -0.04 3.22 3.16 4aykA3 TRP 103 H 0.02 0.19 0.14 -0.55 7.97 7.78 4aykA3 TRP 103 HA 0.08 0.10 0.59 -0.75 4.62 4.64 4aykA3 TRP 103 HB2 -0.01 -0.02 0.09 -0.04 3.23 3.24 4aykA3 TRP 103 HB3 0.05 -0.06 -0.01 -0.04 3.23 3.17 4aykA3 TRP 103 HD1 -0.03 -0.04 0.04 -0.04 7.22 7.16 4aykA3 TRP 103 HE1 0.11 0.54 0.15 -0.04 10.20 10.96 4aykA3 TRP 103 HE3 0.15 -0.10 -0.30 -0.04 7.59 7.29 4aykA3 TRP 103 HZ2 0.10 0.06 0.10 -0.04 7.44 7.65 4aykA3 TRP 103 HZ3 0.21 0.04 -0.20 -0.04 7.13 7.14 4aykA3 TRP 103 HH2 0.13 0.01 -0.03 -0.04 7.19 7.26 4aykA3 THR 104 H 0.38 0.30 0.26 -0.55 8.28 8.67 4aykA3 THR 104 HA 0.13 0.22 0.85 -0.75 4.39 4.83 4aykA3 THR 104 HB 0.10 -0.12 0.10 -0.04 4.32 4.36 4aykA3 THR 104 HG23 0.10 0.03 -0.20 -0.04 1.22 1.11 4aykA3 ASN 105 H 0.07 0.20 0.10 -0.55 8.53 8.36 4aykA3 ASN 105 HA 0.06 0.12 0.86 -0.75 4.76 5.05 4aykA3 ASN 105 HB2 0.04 0.02 0.12 -0.04 2.88 3.02 4aykA3 ASN 105 HB3 0.03 0.03 0.22 -0.04 2.79 3.03 4aykA3 ASN 105 HD21 0.05 0.01 -0.03 -0.04 7.03 7.02 4aykA3 ASN 105 HD22 0.04 -0.00 -0.23 -0.04 7.74 7.50 4aykA3 ASN 106 H 0.05 0.13 -0.26 -0.55 8.53 7.90 4aykA3 ASN 106 HA -0.14 0.22 0.61 -0.75 4.76 4.69 4aykA3 ASN 106 HB2 0.13 -0.09 0.13 -0.04 2.88 3.01 4aykA3 ASN 106 HB3 0.06 0.16 -0.04 -0.04 2.79 2.93 4aykA3 ASN 106 HD21 0.06 0.10 -0.08 -0.04 7.03 7.06 4aykA3 ASN 106 HD22 0.06 0.03 -0.04 -0.04 7.74 7.75 4aykA3 PHE 107 H 0.26 0.18 0.06 -0.55 8.34 8.29 4aykA3 PHE 107 HA 0.22 0.15 0.52 -0.75 4.62 4.76 4aykA3 PHE 107 HB2 0.09 -0.02 0.10 -0.04 3.15 3.28 4aykA3 PHE 107 HB3 0.24 0.07 0.17 -0.04 3.06 3.50 4aykA3 PHE 107 HD2 0.19 0.01 0.03 -0.04 7.28 7.47 4aykA3 PHE 107 HE2 0.04 0.12 -0.01 -0.04 7.38 7.49 4aykA3 PHE 107 HZ 0.05 -0.01 -0.02 -0.04 7.32 7.30 4aykA3 ARG 108 H 0.12 -0.00 -1.01 -0.55 8.46 7.02 4aykA3 ARG 108 HA 0.05 0.14 0.38 -0.75 4.34 4.15 4aykA3 ARG 108 HB2 0.09 -0.02 -0.04 -0.04 1.90 1.89 4aykA3 ARG 108 HB3 0.05 -0.14 0.14 -0.04 1.80 1.81 4aykA3 ARG 108 HG2 0.05 0.07 -0.02 -0.04 1.67 1.73 4aykA3 ARG 108 HG3 0.08 -0.10 -0.11 -0.04 1.67 1.51 4aykA3 ARG 108 HD2 0.06 -0.07 -0.02 -0.04 3.22 3.16 4aykA3 ARG 108 HD3 0.05 0.04 0.00 -0.04 3.22 3.27 4aykA3 GLU 109 H 0.01 0.07 0.07 -0.55 8.60 8.21 4aykA3 GLU 109 HA -0.16 0.07 0.34 -0.75 4.29 3.79 4aykA3 GLU 109 HB2 0.04 -0.06 0.15 -0.04 2.09 2.18 4aykA3 GLU 109 HB3 -0.35 0.05 0.01 -0.04 1.99 1.65 4aykA3 GLU 109 HG2 -0.08 0.04 0.06 -0.04 2.34 2.32 4aykA3 GLU 109 HG3 -0.02 -0.07 0.11 -0.04 2.34 2.32 4aykA3 TYR 110 H 0.13 0.07 -0.10 -0.55 8.29 7.84 4aykA3 TYR 110 HA 0.21 0.19 0.87 -0.75 4.56 5.08 4aykA3 TYR 110 HB2 -0.22 0.22 0.13 -0.04 3.06 3.16 4aykA3 TYR 110 HB3 -0.25 -0.01 -0.08 -0.04 2.98 2.60 4aykA3 TYR 110 HD2 -0.39 -0.01 -0.02 -0.04 7.15 6.69 4aykA3 TYR 110 HE2 -0.44 -0.00 -0.03 -0.04 6.85 6.34 4aykA3 ASN 111 H 0.43 0.23 0.10 -0.55 8.53 8.75 4aykA3 ASN 111 HA 0.26 0.18 0.92 -0.75 4.76 5.37 4aykA3 ASN 111 HB2 0.11 -0.24 0.02 -0.04 2.88 2.74 4aykA3 ASN 111 HB3 0.08 0.25 0.05 -0.04 2.79 3.13 4aykA3 ASN 111 HD21 0.16 0.06 -0.02 -0.04 7.03 7.18 4aykA3 ASN 111 HD22 0.14 0.03 0.02 -0.04 7.74 7.89 4aykA3 LEU 112 H 0.31 0.45 0.27 -0.55 8.37 8.86 4aykA3 LEU 112 HA 0.00 0.13 0.45 -0.75 4.35 4.18 4aykA3 LEU 112 HB2 0.08 0.02 0.09 -0.04 1.64 1.79 4aykA3 LEU 112 HB3 0.04 0.00 0.12 -0.04 1.64 1.76 4aykA3 LEU 112 HG -0.19 -0.02 -0.24 -0.04 1.64 1.16 4aykA3 LEU 112 HD13 -0.99 0.00 0.02 -0.04 0.93 -0.08 4aykA3 LEU 112 HD23 -0.21 0.01 -0.04 -0.04 0.89 0.60 4aykA3 HIS 113 H 0.16 0.13 -0.03 -0.55 8.41 8.13 4aykA3 HIS 113 HA -0.05 0.10 0.33 -0.75 4.63 4.26 4aykA3 HIS 113 HB2 -0.04 0.00 0.11 -0.04 3.26 3.30 4aykA3 HIS 113 HB3 -0.03 -0.03 0.05 -0.04 3.20 3.14 4aykA3 HIS 113 HD2 -0.09 -0.06 0.08 -0.04 6.97 6.86 4aykA3 HIS 113 HE1 -0.11 0.05 -0.09 -0.04 7.75 7.56 4aykA3 ARG 114 H 0.08 0.07 -0.30 -0.55 8.46 7.75 4aykA3 ARG 114 HA -0.16 0.06 0.36 -0.75 4.34 3.85 4aykA3 ARG 114 HB2 0.12 0.05 0.10 -0.04 1.90 2.13 4aykA3 ARG 114 HB3 0.01 0.09 0.02 -0.04 1.80 1.88 4aykA3 ARG 114 HG2 -0.15 0.01 0.01 -0.04 1.67 1.49 4aykA3 ARG 114 HG3 -0.06 -0.08 0.02 -0.04 1.67 1.51 4aykA3 ARG 114 HD2 -0.04 0.03 0.06 -0.04 3.22 3.22 4aykA3 ARG 114 HD3 -0.14 0.04 0.04 -0.04 3.22 3.11 4aykA3 VAL 115 H 0.21 0.26 -0.24 -0.55 8.24 7.93 4aykA3 VAL 115 HA 0.20 0.10 0.46 -0.75 4.13 4.13 4aykA3 VAL 115 HB 0.21 0.05 0.15 -0.04 2.12 2.48 4aykA3 VAL 115 HG13 0.18 0.01 -0.11 -0.04 0.97 1.00 4aykA3 VAL 115 HG23 0.51 0.02 0.03 -0.04 0.95 1.46 4aykA3 ALA 116 H 0.13 0.62 -0.08 -0.55 8.40 8.53 4aykA3 ALA 116 HA 0.34 0.02 0.37 -0.75 4.34 4.32 4aykA3 ALA 116 HB3 -0.01 -0.00 0.02 -0.04 1.41 1.38 4aykA3 ALA 117 H 0.08 0.57 -0.25 -0.55 8.40 8.25 4aykA3 ALA 117 HA 0.11 0.01 0.36 -0.75 4.34 4.07 4aykA3 ALA 117 HB3 -0.01 0.03 0.05 -0.04 1.41 1.44 4aykA3 HIS 118 H 0.17 0.36 -0.38 -0.55 8.41 8.01 4aykA3 HIS 118 HA -0.00 -0.01 0.39 -0.75 4.63 4.25 4aykA3 HIS 118 HB2 0.04 0.05 0.07 -0.04 3.26 3.39 4aykA3 HIS 118 HB3 0.05 0.09 0.16 -0.04 3.20 3.46 4aykA3 HIS 118 HD2 0.10 -0.01 -0.31 -0.04 6.97 6.70 4aykA3 HIS 118 HE1 -0.02 -0.02 -0.12 -0.04 7.75 7.55 4aykA3 GLU 119 H 0.11 0.63 -0.11 -0.55 8.60 8.68 4aykA3 GLU 119 HA 0.07 0.02 0.31 -0.75 4.29 3.94 4aykA3 GLU 119 HB2 0.07 0.09 0.13 -0.04 2.09 2.33 4aykA3 GLU 119 HB3 -0.05 -0.02 -0.03 -0.04 1.99 1.86 4aykA3 GLU 119 HG2 -0.05 0.13 0.01 -0.04 2.34 2.39 4aykA3 GLU 119 HG3 -0.79 -0.06 -0.08 -0.04 2.34 1.37 4aykA3 LEU 120 H -0.09 0.46 -0.32 -0.55 8.37 7.88 4aykA3 LEU 120 HA -0.15 0.03 0.35 -0.75 4.35 3.83 4aykA3 LEU 120 HB2 -0.26 0.14 0.06 -0.04 1.64 1.53 4aykA3 LEU 120 HB3 -0.48 -0.03 -0.05 -0.04 1.64 1.05 4aykA3 LEU 120 HG -0.24 0.22 0.05 -0.04 1.64 1.63 4aykA3 LEU 120 HD13 -0.91 -0.02 -0.12 -0.04 0.93 -0.17 4aykA3 LEU 120 HD23 -0.29 -0.01 -0.08 -0.04 0.89 0.46 4aykA3 GLY 121 H -0.31 0.38 -0.34 -0.55 8.43 7.61 4aykA3 GLY 121 HA2 -0.74 -0.01 0.36 -0.51 4.01 3.10 4aykA3 GLY 121 HA3 -0.50 0.03 0.29 -0.51 4.01 3.32 4aykA3 HIS 122 H -0.39 0.43 -0.33 -0.55 8.41 7.57 4aykA3 HIS 122 HA -0.17 0.12 0.42 -0.75 4.63 4.24 4aykA3 HIS 122 HB2 -0.11 0.16 0.11 -0.04 3.26 3.39 4aykA3 HIS 122 HB3 -0.06 -0.04 -0.05 -0.04 3.20 3.00 4aykA3 HIS 122 HD2 0.09 -0.06 -0.12 -0.04 6.97 6.84 4aykA3 HIS 122 HE1 -0.80 -0.08 -0.07 -0.04 7.75 6.75 4aykA3 SER 123 H -0.03 0.37 -0.25 -0.55 8.46 8.00 4aykA3 SER 123 HA 0.18 0.05 0.45 -0.75 4.49 4.42 4aykA3 SER 123 HB2 0.11 -0.01 0.09 -0.04 3.95 4.10 4aykA3 SER 123 HB3 0.03 0.09 0.14 -0.04 3.93 4.14 4aykA3 LEU 124 H -0.10 0.42 -0.31 -0.55 8.37 7.84 4aykA3 LEU 124 HA 0.20 0.07 0.53 -0.75 4.35 4.40 4aykA3 LEU 124 HB2 -0.28 0.04 0.10 -0.04 1.64 1.46 4aykA3 LEU 124 HB3 -0.04 -0.04 0.10 -0.04 1.64 1.63 4aykA3 LEU 124 HG -0.22 0.13 -0.05 -0.04 1.64 1.46 4aykA3 LEU 124 HD13 -0.74 -0.04 -0.10 -0.04 0.93 0.02 4aykA3 LEU 124 HD23 0.09 -0.00 -0.07 -0.04 0.89 0.86 4aykA3 GLY 125 H 0.02 0.29 -0.71 -0.55 8.43 7.48 4aykA3 GLY 125 HA2 0.01 0.04 0.24 -0.51 4.01 3.79 4aykA3 GLY 125 HA3 0.01 0.08 0.55 -0.51 4.01 4.14 4aykA3 LEU 126 H -0.10 0.47 -0.04 -0.55 8.37 8.16 4aykA3 LEU 126 HA -0.04 0.03 0.56 -0.75 4.35 4.14 4aykA3 LEU 126 HB2 -0.24 -0.02 0.01 -0.04 1.64 1.35 4aykA3 LEU 126 HB3 -0.09 -0.04 -0.03 -0.04 1.64 1.44 4aykA3 LEU 126 HG -0.16 0.07 -0.12 -0.04 1.64 1.38 4aykA3 LEU 126 HD13 -0.33 -0.05 0.02 -0.04 0.93 0.53 4aykA3 LEU 126 HD23 -0.00 0.00 -0.11 -0.04 0.89 0.74 4aykA3 SER 127 H -0.02 0.08 0.15 -0.55 8.46 8.12 4aykA3 SER 127 HA -0.01 0.12 0.56 -0.75 4.49 4.41 4aykA3 SER 127 HB2 0.02 -0.02 0.09 -0.04 3.95 4.00 4aykA3 SER 127 HB3 0.06 -0.05 0.11 -0.04 3.93 4.01 4aykA3 HIS 128 H 0.12 0.05 0.11 -0.55 8.41 8.14 4aykA3 HIS 128 HA 0.10 0.08 0.37 -0.75 4.63 4.44 4aykA3 HIS 128 HB2 0.06 -0.08 0.06 -0.04 3.26 3.26 4aykA3 HIS 128 HB3 0.06 0.10 0.05 -0.04 3.20 3.36 4aykA3 HIS 128 HD2 0.25 0.12 -0.29 -0.04 6.97 7.00 4aykA3 HIS 128 HE1 0.11 -0.02 -0.01 -0.04 7.75 7.79 4aykA3 SER 129 H 0.13 0.48 0.24 -0.55 8.46 8.77 4aykA3 SER 129 HA 0.04 0.18 0.81 -0.75 4.49 4.76 4aykA3 SER 129 HB2 0.04 0.13 -0.09 -0.04 3.95 3.98 4aykA3 SER 129 HB3 0.03 0.01 -0.01 -0.04 3.93 3.92 4aykA3 THR 130 H -0.01 0.13 0.12 -0.55 8.28 7.97 4aykA3 THR 130 HA -0.13 0.25 0.76 -0.75 4.39 4.51 4aykA3 THR 130 HB -0.05 0.01 0.14 -0.04 4.32 4.37 4aykA3 THR 130 HG23 -0.03 0.02 -0.10 -0.04 1.22 1.07 4aykA3 ASP 131 H -0.03 0.03 -0.17 -0.55 8.40 7.68 4aykA3 ASP 131 HA -0.01 0.11 0.61 -0.75 4.63 4.58 4aykA3 ASP 131 HB2 0.00 0.04 0.07 -0.04 2.71 2.78 4aykA3 ASP 131 HB3 0.01 -0.02 0.05 -0.04 2.70 2.69 4aykA3 ILE 132 H 0.01 0.16 0.18 -0.55 8.25 8.06 4aykA3 ILE 132 HA 0.13 0.16 0.34 -0.75 4.18 4.06 4aykA3 ILE 132 HB 0.04 -0.09 0.11 -0.04 1.89 1.92 4aykA3 ILE 132 HG12 0.11 0.06 0.04 -0.04 1.49 1.65 4aykA3 ILE 132 HG13 0.03 0.00 0.12 -0.04 1.21 1.32 4aykA3 ILE 132 HG23 0.09 0.02 -0.07 -0.04 0.93 0.93 4aykA3 ILE 132 HD13 0.04 0.00 0.04 -0.04 0.88 0.92 4aykA3 GLY 133 H 0.02 -0.02 -0.19 -0.55 8.43 7.70 4aykA3 GLY 133 HA2 0.01 0.16 0.38 -0.51 4.01 4.05 4aykA3 GLY 133 HA3 0.01 -0.07 0.24 -0.51 4.01 3.69 4aykA3 ALA 134 H 0.04 0.32 -0.85 -0.55 8.40 7.36 4aykA3 ALA 134 HA 0.03 -0.05 0.60 -0.75 4.34 4.17 4aykA3 ALA 134 HB3 0.04 0.04 -0.04 -0.04 1.41 1.40 4aykA3 LEU 135 H 0.05 0.06 0.16 -0.55 8.37 8.09 4aykA3 LEU 135 HA 0.04 0.12 0.42 -0.75 4.35 4.18 4aykA3 LEU 135 HB2 0.09 -0.04 0.05 -0.04 1.64 1.70 4aykA3 LEU 135 HB3 0.08 0.04 0.02 -0.04 1.64 1.73 4aykA3 LEU 135 HG -0.04 0.05 0.09 -0.04 1.64 1.70 4aykA3 LEU 135 HD13 -0.13 -0.02 -0.10 -0.04 0.93 0.64 4aykA3 LEU 135 HD23 -0.08 -0.01 0.01 -0.04 0.89 0.77 4aykA3 MET 136 H 0.13 -0.07 -0.30 -0.55 8.47 7.69 4aykA3 MET 136 HA 0.50 0.16 0.43 -0.75 4.52 4.86 4aykA3 MET 136 HB2 0.10 -0.12 0.10 -0.04 2.15 2.20 4aykA3 MET 136 HB3 0.12 0.07 0.03 -0.04 2.03 2.22 4aykA3 MET 136 HG2 -0.03 0.06 -0.09 -0.04 2.63 2.53 4aykA3 MET 136 HG3 0.10 -0.18 -0.00 -0.04 2.56 2.44 4aykA3 MET 136 HE3 -0.68 0.06 -0.21 -0.04 2.10 1.23 4aykA3 TYR 137 H 0.22 0.65 -0.28 -0.55 8.29 8.33 4aykA3 TYR 137 HA 0.06 0.07 0.37 -0.75 4.56 4.31 4aykA3 TYR 137 HB2 -0.02 0.05 0.04 -0.04 3.06 3.09 4aykA3 TYR 137 HB3 -0.03 0.12 0.06 -0.04 2.98 3.08 4aykA3 TYR 137 HD2 -0.01 0.09 -0.18 -0.04 7.15 7.01 4aykA3 TYR 137 HE2 0.00 -0.08 -0.07 -0.04 6.85 6.66 4aykA3 PRO 138 HA -0.14 0.01 0.32 -0.51 4.44 4.12 4aykA3 PRO 138 HB2 0.00 -0.10 0.13 -0.04 2.28 2.27 4aykA3 PRO 138 HB3 -0.11 -0.00 0.09 -0.04 2.02 1.96 4aykA3 PRO 138 HG2 -0.24 -0.03 0.09 -0.04 2.03 1.81 4aykA3 PRO 138 HG3 -0.13 0.05 0.08 -0.04 2.03 2.00 4aykA3 PRO 138 HD2 -1.04 0.03 0.19 -0.04 3.68 2.81 4aykA3 PRO 138 HD3 -0.20 0.43 0.33 -0.04 3.65 4.18 4aykA3 SER 139 H 0.31 0.02 -0.08 -0.55 8.46 8.16 4aykA3 SER 139 HA 0.12 0.10 0.58 -0.75 4.49 4.54 4aykA3 SER 139 HB2 0.12 -0.02 0.10 -0.04 3.95 4.10 4aykA3 SER 139 HB3 0.12 -0.03 0.04 -0.04 3.93 4.02 4aykA3 TYR 140 H 0.20 0.07 0.13 -0.55 8.29 8.13 4aykA3 TYR 140 HA 0.02 0.15 0.60 -0.75 4.56 4.57 4aykA3 TYR 140 HB2 0.09 -0.00 0.11 -0.04 3.06 3.21 4aykA3 TYR 140 HB3 0.07 -0.03 0.17 -0.04 2.98 3.15 4aykA3 TYR 140 HD2 0.08 -0.01 -0.10 -0.04 7.15 7.08 4aykA3 TYR 140 HE2 0.05 -0.03 -0.03 -0.04 6.85 6.80 4aykA3 THR 141 H -0.63 0.28 0.20 -0.55 8.28 7.58 4aykA3 THR 141 HA -0.27 0.09 0.67 -0.75 4.39 4.12 4aykA3 THR 141 HB -0.43 -0.01 -0.01 -0.04 4.32 3.83 4aykA3 THR 141 HG23 -0.57 0.05 -0.45 -0.04 1.22 0.21 4aykA3 PHE 142 H -0.05 0.13 0.11 -0.55 8.34 7.97 4aykA3 PHE 142 HA -0.20 0.04 0.62 -0.75 4.62 4.32 4aykA3 PHE 142 HB2 -0.08 0.04 0.07 -0.04 3.15 3.14 4aykA3 PHE 142 HB3 -0.09 -0.01 0.15 -0.04 3.06 3.07 4aykA3 PHE 142 HD2 -0.01 0.04 -0.12 -0.04 7.28 7.14 4aykA3 PHE 142 HE2 0.13 -0.02 -0.07 -0.04 7.38 7.38 4aykA3 PHE 142 HZ 0.08 -0.05 -0.04 -0.04 7.32 7.26 4aykA3 SER 143 H -0.58 0.10 0.15 -0.55 8.46 7.58 4aykA3 SER 143 HA -0.20 0.16 0.63 -0.75 4.49 4.33 4aykA3 SER 143 HB2 -0.17 0.11 0.01 -0.04 3.95 3.87 4aykA3 SER 143 HB3 -0.28 -0.14 0.12 -0.04 3.93 3.59 4aykA3 GLY 144 H -0.51 0.13 -0.03 -0.55 8.43 7.48 4aykA3 GLY 144 HA2 -0.35 0.02 0.24 -0.51 4.01 3.41 4aykA3 GLY 144 HA3 -0.13 0.10 0.62 -0.51 4.01 4.08 4aykA3 ASP 145 H -0.04 0.15 0.06 -0.55 8.40 8.03 4aykA3 ASP 145 HA 0.15 0.07 0.57 -0.75 4.63 4.67 4aykA3 ASP 145 HB2 -0.01 0.00 0.06 -0.04 2.71 2.72 4aykA3 ASP 145 HB3 0.02 0.05 -0.05 -0.04 2.70 2.69 4aykA3 VAL 146 H 0.04 0.12 0.12 -0.55 8.24 7.97 4aykA3 VAL 146 HA -0.11 0.11 0.60 -0.75 4.13 3.98 4aykA3 VAL 146 HB -0.07 -0.01 0.17 -0.04 2.12 2.17 4aykA3 VAL 146 HG13 -0.37 0.01 -0.15 -0.04 0.97 0.42 4aykA3 VAL 146 HG23 -0.13 -0.01 -0.02 -0.04 0.95 0.75 4aykA3 GLN 147 H -0.10 0.33 0.17 -0.55 8.47 8.33 4aykA3 GLN 147 HA -0.12 0.13 0.71 -0.75 4.36 4.32 4aykA3 GLN 147 HB2 -0.06 -0.00 -0.09 -0.04 2.15 1.95 4aykA3 GLN 147 HB3 -0.07 0.05 -0.00 -0.04 2.02 1.96 4aykA3 GLN 147 HG2 -0.04 -0.12 -0.82 -0.04 2.40 1.38 4aykA3 GLN 147 HG3 -0.03 -0.03 -0.16 -0.04 2.39 2.13 4aykA3 GLN 147 HE21 -0.01 -0.05 -0.04 -0.04 6.97 6.83 4aykA3 GLN 147 HE22 -0.02 -0.05 0.04 -0.04 7.69 7.62 4aykA3 LEU 148 H -0.18 0.15 0.10 -0.55 8.37 7.90 4aykA3 LEU 148 HA -0.23 0.03 0.57 -0.75 4.35 3.96 4aykA3 LEU 148 HB2 -0.21 0.02 0.05 -0.04 1.64 1.47 4aykA3 LEU 148 HB3 -0.28 -0.00 0.02 -0.04 1.64 1.34 4aykA3 LEU 148 HG -0.43 -0.05 0.01 -0.04 1.64 1.12 4aykA3 LEU 148 HD13 -0.61 0.01 -0.17 -0.04 0.93 0.13 4aykA3 LEU 148 HD23 -1.06 -0.01 -0.11 -0.04 0.89 -0.34 4aykA3 ALA 149 H -0.06 0.05 0.22 -0.55 8.40 8.05 4aykA3 ALA 149 HA -0.03 0.22 0.62 -0.75 4.34 4.39 4aykA3 ALA 149 HB3 0.00 0.04 0.01 -0.04 1.41 1.42 4aykA3 GLN 150 H -0.00 0.20 0.15 -0.55 8.47 8.28 4aykA3 GLN 150 HA 0.01 0.15 0.40 -0.75 4.36 4.17 4aykA3 GLN 150 HB2 0.00 0.07 0.13 -0.04 2.15 2.32 4aykA3 GLN 150 HB3 0.01 -0.05 0.11 -0.04 2.02 2.04 4aykA3 GLN 150 HG2 0.02 -0.01 -0.17 -0.04 2.40 2.19 4aykA3 GLN 150 HG3 0.01 0.05 0.05 -0.04 2.39 2.47 4aykA3 GLN 150 HE21 0.01 0.02 -0.03 -0.04 6.97 6.94 4aykA3 GLN 150 HE22 0.01 0.02 -0.02 -0.04 7.69 7.66 4aykA3 ASP 151 H 0.02 0.04 -0.18 -0.55 8.40 7.73 4aykA3 ASP 151 HA 0.03 0.12 0.36 -0.75 4.63 4.39 4aykA3 ASP 151 HB2 0.02 0.01 0.07 -0.04 2.71 2.77 4aykA3 ASP 151 HB3 0.03 -0.07 0.01 -0.04 2.70 2.63 4aykA3 ASP 152 H 0.05 0.02 -0.36 -0.55 8.40 7.56 4aykA3 ASP 152 HA 0.12 0.13 0.49 -0.75 4.63 4.62 4aykA3 ASP 152 HB2 0.08 -0.02 0.15 -0.04 2.71 2.88 4aykA3 ASP 152 HB3 0.36 0.10 0.02 -0.04 2.70 3.14 4aykA3 ILE 153 H 0.06 0.43 -0.13 -0.55 8.25 8.07 4aykA3 ILE 153 HA 0.15 0.09 0.41 -0.75 4.18 4.08 4aykA3 ILE 153 HB 0.03 -0.02 0.17 -0.04 1.89 2.04 4aykA3 ILE 153 HG12 -0.01 0.06 -0.01 -0.04 1.49 1.50 4aykA3 ILE 153 HG13 -0.02 -0.02 -0.05 -0.04 1.21 1.08 4aykA3 ILE 153 HG23 0.05 0.02 -0.06 -0.04 0.93 0.89 4aykA3 ILE 153 HD13 -0.03 -0.02 -0.15 -0.04 0.88 0.64 4aykA3 ASP 154 H 0.06 0.67 -0.04 -0.55 8.40 8.54 4aykA3 ASP 154 HA 0.05 0.04 0.39 -0.75 4.63 4.37 4aykA3 ASP 154 HB2 0.04 0.02 0.10 -0.04 2.71 2.84 4aykA3 ASP 154 HB3 0.04 -0.01 -0.01 -0.04 2.70 2.67 4aykA3 GLY 155 H 0.07 0.35 -0.32 -0.55 8.43 7.98 4aykA3 GLY 155 HA2 0.05 0.02 0.43 -0.51 4.01 3.99 4aykA3 GLY 155 HA3 0.06 0.05 0.32 -0.51 4.01 3.93 4aykA3 ILE 156 H 0.13 0.53 -0.01 -0.55 8.25 8.35 4aykA3 ILE 156 HA 0.13 0.07 0.44 -0.75 4.18 4.06 4aykA3 ILE 156 HB 0.16 -0.04 0.12 -0.04 1.89 2.09 4aykA3 ILE 156 HG12 0.17 -0.02 -0.02 -0.04 1.49 1.58 4aykA3 ILE 156 HG13 0.21 0.01 -0.09 -0.04 1.21 1.30 4aykA3 ILE 156 HG23 0.26 0.04 0.07 -0.04 0.93 1.26 4aykA3 ILE 156 HD13 0.13 -0.01 0.05 -0.04 0.88 1.01 4aykA3 GLN 157 H 0.13 0.46 -0.22 -0.55 8.47 8.29 4aykA3 GLN 157 HA 0.14 0.14 0.53 -0.75 4.36 4.41 4aykA3 GLN 157 HB2 0.08 0.02 0.14 -0.04 2.15 2.34 4aykA3 GLN 157 HB3 0.08 -0.14 -0.14 -0.04 2.02 1.78 4aykA3 GLN 157 HG2 0.10 0.12 0.19 -0.04 2.40 2.77 4aykA3 GLN 157 HG3 0.12 0.02 0.17 -0.04 2.39 2.66 4aykA3 GLN 157 HE21 0.06 0.29 0.17 -0.04 6.97 7.45 4aykA3 GLN 157 HE22 0.05 -0.13 0.03 -0.04 7.69 7.59 4aykA3 ALA 158 H 0.07 0.45 -0.30 -0.55 8.40 8.07 4aykA3 ALA 158 HA 0.04 -0.05 0.31 -0.75 4.34 3.89 4aykA3 ALA 158 HB3 0.03 0.00 0.11 -0.04 1.41 1.51 4aykA3 ILE 159 H 0.06 0.40 -0.25 -0.55 8.25 7.91 4aykA3 ILE 159 HA -0.08 -0.05 0.40 -0.75 4.18 3.70 4aykA3 ILE 159 HB 0.09 0.10 0.21 -0.04 1.89 2.25 4aykA3 ILE 159 HG12 -0.04 -0.07 0.04 -0.04 1.49 1.38 4aykA3 ILE 159 HG13 0.01 0.13 0.09 -0.04 1.21 1.40 4aykA3 ILE 159 HG23 -0.42 -0.01 -0.04 -0.04 0.93 0.42 4aykA3 ILE 159 HD13 0.03 -0.02 -0.04 -0.04 0.88 0.81 4aykA3 TYR 160 H 0.21 0.39 -0.10 -0.55 8.29 8.24 4aykA3 TYR 160 HA 0.03 0.09 0.81 -0.75 4.56 4.74 4aykA3 TYR 160 HB2 0.05 0.01 0.22 -0.04 3.06 3.31 4aykA3 TYR 160 HB3 0.04 -0.06 0.02 -0.04 2.98 2.94 4aykA3 TYR 160 HD2 0.04 0.04 0.03 -0.04 7.15 7.22 4aykA3 TYR 160 HE2 0.07 0.05 -0.00 -0.04 6.85 6.93 4aykA3 GLY 161 H 0.21 0.12 0.32 -0.55 8.43 8.53 4aykA3 GLY 161 HA2 0.07 0.06 0.33 -0.51 4.01 3.96 4aykA3 GLY 161 HA3 0.08 0.02 0.61 -0.51 4.01 4.21 4aykA3 ARG 162 H 0.05 0.08 0.16 -0.55 8.46 8.20 4aykA3 ARG 162 HA 0.06 0.18 0.69 -0.75 4.34 4.51 4aykA3 ARG 162 HB2 0.04 -0.03 0.08 -0.04 1.90 1.95 4aykA3 ARG 162 HB3 0.04 0.01 -0.02 -0.04 1.80 1.79 4aykA3 ARG 162 HG2 0.05 0.05 -0.01 -0.04 1.67 1.71 4aykA3 ARG 162 HG3 0.04 -0.01 -0.03 -0.04 1.67 1.64 4aykA3 ARG 162 HD2 0.03 -0.01 -0.00 -0.04 3.22 3.19 4aykA3 ARG 162 HD3 0.03 -0.00 -0.02 -0.04 3.22 3.19 4aykA3 SER 163 H 0.05 0.19 0.04 -0.55 8.46 8.20 4aykA3 SER 163 HA 0.04 0.10 0.34 -0.75 4.49 4.22 4aykA3 SER 163 HB2 0.04 -0.03 0.06 -0.04 3.95 3.98 4aykA3 SER 163 HB3 0.04 0.02 -0.05 -0.04 3.93 3.90 4aykA3 GLN 164 H 0.04 0.57 0.12 -0.55 8.47 8.65 4aykA3 GLN 164 HA 0.02 0.07 0.66 -0.75 4.36 4.37 4aykA3 GLN 164 HB2 0.03 0.06 0.20 -0.04 2.15 2.40 4aykA3 GLN 164 HB3 0.02 -0.04 0.08 -0.04 2.02 2.04 4aykA3 GLN 164 HG2 0.02 -0.01 -0.09 -0.04 2.40 2.28 4aykA3 GLN 164 HG3 0.03 -0.01 -0.23 -0.04 2.39 2.14 4aykA3 GLN 164 HE21 0.02 -0.02 -0.03 -0.04 6.97 6.90 4aykA3 GLN 164 HE22 0.02 -0.01 0.00 -0.04 7.69 7.66 4aykA3 ASN 165 H 0.02 0.31 -0.13 -0.55 8.53 8.18 4aykA3 ASN 165 HA 0.02 0.12 0.60 -0.75 4.76 4.74 4aykA3 ASN 165 HB2 0.02 0.04 -0.02 -0.04 2.88 2.89 4aykA3 ASN 165 HB3 0.02 -0.06 0.09 -0.04 2.79 2.80 4aykA3 ASN 165 HD21 0.02 -0.01 0.01 -0.04 7.03 7.01 4aykA3 ASN 165 HD22 0.02 -0.09 0.04 -0.04 7.74 7.67 4aykA3 PRO 166 HA 0.01 0.15 0.46 -0.51 4.44 4.56 4aykA3 PRO 166 HB2 0.01 -0.00 0.20 -0.04 2.28 2.45 4aykA3 PRO 166 HB3 0.01 0.02 0.09 -0.04 2.02 2.10 4aykA3 PRO 166 HG2 0.01 0.02 0.02 -0.04 2.03 2.04 4aykA3 PRO 166 HG3 0.01 0.02 0.02 -0.04 2.03 2.04 4aykA3 PRO 166 HD2 0.01 0.13 0.01 -0.04 3.68 3.79 4aykA3 PRO 166 HD3 0.02 0.10 -0.13 -0.04 3.65 3.59 4aykA3 VAL 167 H 0.01 0.54 -0.41 -0.55 8.24 7.84 4aykA3 VAL 167 HA 0.01 0.05 0.60 -0.75 4.13 4.04 4aykA3 VAL 167 HB 0.01 0.05 0.03 -0.04 2.12 2.18 4aykA3 VAL 167 HG13 0.01 -0.01 -0.09 -0.04 0.97 0.83 4aykA3 VAL 167 HG23 0.01 0.00 -0.12 -0.04 0.95 0.80 4aykA3 GLN 168 H 0.01 0.13 0.03 -0.55 8.47 8.09 4aykA3 GLN 168 HA 0.01 0.23 0.82 -0.75 4.36 4.66 4aykA3 GLN 168 HB2 0.00 -0.03 0.18 -0.04 2.15 2.26 4aykA3 GLN 168 HB3 0.00 -0.03 0.09 -0.04 2.02 2.04 4aykA3 GLN 168 HG2 0.01 0.04 -0.57 -0.04 2.40 1.83 4aykA3 GLN 168 HG3 0.01 -0.04 -0.07 -0.04 2.39 2.25 4aykA3 GLN 168 HE21 0.01 -0.06 -0.02 -0.04 6.97 6.86 4aykA3 GLN 168 HE22 0.01 -0.01 -0.02 -0.04 7.69 7.63 4aykA3 PRO 169 HA -0.00 0.07 0.18 -0.51 4.44 4.18 4aykA3 PRO 169 HB2 -0.01 0.02 0.04 -0.04 2.28 2.29 4aykA3 PRO 169 HB3 -0.01 0.02 0.03 -0.04 2.02 2.03 4aykA3 PRO 169 HG2 -0.01 0.05 0.00 -0.04 2.03 2.04 4aykA3 PRO 169 HG3 -0.01 0.04 -0.04 -0.04 2.03 1.98 4aykA3 PRO 169 HD2 0.00 0.16 0.04 -0.04 3.68 3.84 4aykA3 PRO 169 HD3 0.00 0.11 -0.52 -0.04 3.65 3.21