============================================================================= 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 -12.545 -3.676 -12.663 -99.200 -91.000 TRP6 9 1.020 -13.378 -1.453 -12.319 -99.200 -91.000 HIS 13 0.900 -13.217 -2.463 -24.799 -99.200 -91.000 TYR 16 0.840 -3.904 4.962 -17.813 -99.200 -91.000 TYR 21 0.840 2.243 12.862 -15.374 -99.200 -91.000 HIS 32 0.900 7.947 3.224 -22.148 -99.200 -91.000 PHE 38 1.000 -3.149 0.332 -17.186 -99.200 -91.000 TRP 41 1.040 -1.011 -6.194 -16.179 -99.200 -91.000 TRP6 41 1.020 -0.923 -8.311 -15.055 -99.200 -91.000 PHE 49 1.000 -5.842 -2.313 -19.256 -99.200 -91.000 PHE 63 1.000 3.049 9.151 -8.404 -99.200 -91.000 HIS 68 0.900 -2.363 9.294 2.117 -99.200 -91.000 PHE 74 1.000 2.044 5.958 2.422 -99.200 -91.000 HIS 83 0.900 -2.456 2.975 0.484 -99.200 -91.000 PHE 85 1.000 -7.470 3.268 -1.333 -99.200 -91.000 HIS 96 0.900 -4.184 6.831 -1.957 -99.200 -91.000 PHE 97 1.000 1.580 3.784 -7.814 -99.200 -91.000 TRP 103 1.040 8.364 6.412 -6.533 -99.200 -91.000 TRP6 103 1.020 8.168 4.111 -5.901 -99.200 -91.000 PHE 107 1.000 17.108 -3.228 -15.404 -99.200 -91.000 TYR 110 0.840 13.282 2.122 -2.710 -99.200 -91.000 HIS 113 0.900 6.745 -1.898 -15.845 -99.200 -91.000 HIS 118 0.900 2.142 -6.622 -5.637 -99.200 -91.000 HIS 122 0.900 -2.610 -6.049 -4.829 -99.200 -91.000 HIS 128 0.900 -0.741 -9.409 -1.879 -99.200 -91.000 TYR 137 0.840 9.378 -11.647 -2.842 -99.200 -91.000 TYR 140 0.840 11.729 -3.419 -3.906 -99.200 -91.000 PHE 142 1.000 16.214 -11.626 -5.781 -99.200 -91.000 TYR 160 0.840 -11.800 -9.881 -17.628 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 4aykA19 VAL 1 HA -0.02 -0.00 0.10 -0.75 4.13 3.45 4aykA19 VAL 1 HB -0.01 -0.03 -0.03 -0.04 2.12 2.00 4aykA19 VAL 1 HG13 -0.01 -0.00 -0.05 -0.04 0.97 0.86 4aykA19 VAL 1 HG23 -0.01 -0.01 0.02 -0.04 0.95 0.91 4aykA19 LEU 2 H -0.02 0.22 0.08 -0.55 8.37 8.11 4aykA19 LEU 2 HA -0.02 0.02 0.41 -0.75 4.35 4.00 4aykA19 LEU 2 HB2 -0.02 -0.04 0.13 -0.04 1.64 1.67 4aykA19 LEU 2 HB3 -0.03 -0.00 0.12 -0.04 1.64 1.69 4aykA19 LEU 2 HG -0.03 0.04 -0.17 -0.04 1.64 1.44 4aykA19 LEU 2 HD13 -0.02 -0.01 0.06 -0.04 0.93 0.92 4aykA19 LEU 2 HD23 -0.02 -0.01 -0.00 -0.04 0.89 0.81 4aykA19 THR 3 H -0.03 0.14 -0.16 -0.55 8.28 7.68 4aykA19 THR 3 HA -0.04 0.13 0.78 -0.75 4.39 4.51 4aykA19 THR 3 HB -0.06 0.07 -0.12 -0.04 4.32 4.17 4aykA19 THR 3 HG23 -0.05 -0.02 -0.19 -0.04 1.22 0.93 4aykA19 GLU 4 H -0.03 0.11 0.03 -0.55 8.60 8.16 4aykA19 GLU 4 HA -0.03 0.01 0.48 -0.75 4.29 4.00 4aykA19 GLU 4 HB2 -0.02 -0.00 0.07 -0.04 2.09 2.09 4aykA19 GLU 4 HB3 -0.03 0.03 0.09 -0.04 1.99 2.04 4aykA19 GLU 4 HG2 -0.02 0.02 -0.20 -0.04 2.34 2.10 4aykA19 GLU 4 HG3 -0.02 -0.03 0.03 -0.04 2.34 2.27 4aykA19 GLY 5 H -0.03 0.04 0.16 -0.55 8.43 8.05 4aykA19 GLY 5 HA2 -0.03 -0.06 0.33 -0.51 4.01 3.74 4aykA19 GLY 5 HA3 -0.03 -0.00 0.40 -0.51 4.01 3.87 4aykA19 ASN 6 H -0.06 0.02 0.19 -0.55 8.53 8.14 4aykA19 ASN 6 HA -0.08 0.03 0.59 -0.75 4.76 4.54 4aykA19 ASN 6 HB2 -0.11 0.04 0.18 -0.04 2.88 2.95 4aykA19 ASN 6 HB3 -0.15 0.04 0.15 -0.04 2.79 2.78 4aykA19 ASN 6 HD21 -0.04 -0.15 -0.02 -0.04 7.03 6.79 4aykA19 ASN 6 HD22 -0.07 0.43 -0.04 -0.04 7.74 8.03 4aykA19 PRO 7 HA -0.10 0.03 0.32 -0.51 4.44 4.17 4aykA19 PRO 7 HB2 -0.13 0.13 0.04 -0.04 2.28 2.28 4aykA19 PRO 7 HB3 -0.09 -0.04 0.09 -0.04 2.02 1.95 4aykA19 PRO 7 HG2 -0.15 0.02 0.04 -0.04 2.03 1.90 4aykA19 PRO 7 HG3 -0.09 -0.03 0.07 -0.04 2.03 1.95 4aykA19 PRO 7 HD2 -0.13 0.05 0.21 -0.04 3.68 3.77 4aykA19 PRO 7 HD3 -0.09 0.16 0.20 -0.04 3.65 3.88 4aykA19 ARG 8 H -0.12 0.01 0.10 -0.55 8.46 7.91 4aykA19 ARG 8 HA -0.23 0.20 0.57 -0.75 4.34 4.13 4aykA19 ARG 8 HB2 -0.09 -0.03 0.02 -0.04 1.90 1.76 4aykA19 ARG 8 HB3 -0.02 -0.00 0.13 -0.04 1.80 1.87 4aykA19 ARG 8 HG2 -0.05 0.08 0.02 -0.04 1.67 1.68 4aykA19 ARG 8 HG3 -0.08 -0.06 0.01 -0.04 1.67 1.50 4aykA19 ARG 8 HD2 -0.11 -0.01 0.03 -0.04 3.22 3.10 4aykA19 ARG 8 HD3 -0.07 0.05 0.04 -0.04 3.22 3.20 4aykA19 TRP 9 H 0.17 0.19 0.10 -0.55 7.97 7.89 4aykA19 TRP 9 HA 0.03 0.03 0.60 -0.75 4.62 4.52 4aykA19 TRP 9 HB2 0.17 0.07 0.17 -0.04 3.23 3.60 4aykA19 TRP 9 HB3 0.07 -0.06 0.05 -0.04 3.23 3.25 4aykA19 TRP 9 HD1 0.09 0.03 0.09 -0.04 7.22 7.38 4aykA19 TRP 9 HE1 0.05 0.38 0.14 -0.04 10.20 10.73 4aykA19 TRP 9 HE3 0.03 -0.08 0.02 -0.04 7.59 7.52 4aykA19 TRP 9 HZ2 0.05 0.01 0.03 -0.04 7.44 7.49 4aykA19 TRP 9 HZ3 0.02 -0.07 -0.00 -0.04 7.13 7.04 4aykA19 TRP 9 HH2 0.04 0.13 0.01 -0.04 7.19 7.32 4aykA19 GLU 10 H 0.14 0.15 0.19 -0.55 8.60 8.54 4aykA19 GLU 10 HA 0.08 0.17 0.50 -0.75 4.29 4.28 4aykA19 GLU 10 HB2 0.05 -0.05 0.08 -0.04 2.09 2.13 4aykA19 GLU 10 HB3 0.03 -0.03 0.09 -0.04 1.99 2.05 4aykA19 GLU 10 HG2 -0.01 0.03 -0.04 -0.04 2.34 2.29 4aykA19 GLU 10 HG3 -0.01 0.13 -0.03 -0.04 2.34 2.38 4aykA19 GLN 11 H 0.24 -0.03 -0.24 -0.55 8.47 7.90 4aykA19 GLN 11 HA -0.00 0.07 0.62 -0.75 4.36 4.29 4aykA19 GLN 11 HB2 0.11 0.03 0.08 -0.04 2.15 2.33 4aykA19 GLN 11 HB3 -0.03 -0.02 0.12 -0.04 2.02 2.05 4aykA19 GLN 11 HG2 0.04 -0.01 0.03 -0.04 2.40 2.42 4aykA19 GLN 11 HG3 0.11 -0.08 -0.02 -0.04 2.39 2.37 4aykA19 GLN 11 HE21 0.06 -0.02 0.00 -0.04 6.97 6.98 4aykA19 GLN 11 HE22 0.08 -0.01 0.01 -0.04 7.69 7.72 4aykA19 THR 12 H -0.29 0.10 0.17 -0.55 8.28 7.71 4aykA19 THR 12 HA -0.21 0.22 0.63 -0.75 4.39 4.28 4aykA19 THR 12 HB -0.26 0.06 0.06 -0.04 4.32 4.15 4aykA19 THR 12 HG23 -0.06 0.02 -0.05 -0.04 1.22 1.09 4aykA19 HIS 13 H -0.29 -0.00 -0.11 -0.55 8.41 7.46 4aykA19 HIS 13 HA -0.32 0.23 0.95 -0.75 4.63 4.74 4aykA19 HIS 13 HB2 -0.11 -0.06 0.00 -0.04 3.26 3.06 4aykA19 HIS 13 HB3 -0.16 0.03 -0.03 -0.04 3.20 3.01 4aykA19 HIS 13 HD2 -0.05 -0.02 -0.03 -0.04 6.97 6.82 4aykA19 HIS 13 HE1 -0.05 0.07 -0.06 -0.04 7.75 7.67 4aykA19 LEU 14 H -0.38 0.59 0.30 -0.55 8.37 8.34 4aykA19 LEU 14 HA -0.20 0.12 0.84 -0.75 4.35 4.35 4aykA19 LEU 14 HB2 -0.34 0.01 -0.01 -0.04 1.64 1.26 4aykA19 LEU 14 HB3 -0.31 -0.01 0.04 -0.04 1.64 1.32 4aykA19 LEU 14 HG -0.36 -0.06 -0.71 -0.04 1.64 0.46 4aykA19 LEU 14 HD13 -0.41 0.02 -0.11 -0.04 0.93 0.38 4aykA19 LEU 14 HD23 -0.49 0.04 0.00 -0.04 0.89 0.40 4aykA19 THR 15 H -0.14 0.16 0.25 -0.55 8.28 7.99 4aykA19 THR 15 HA -0.13 0.21 1.04 -0.75 4.39 4.76 4aykA19 THR 15 HB -0.15 0.10 0.12 -0.04 4.32 4.35 4aykA19 THR 15 HG23 -0.09 0.02 -0.20 -0.04 1.22 0.91 4aykA19 TYR 16 H -0.46 0.41 0.31 -0.55 8.29 7.99 4aykA19 TYR 16 HA -0.03 0.28 0.90 -0.75 4.56 4.95 4aykA19 TYR 16 HB2 0.05 0.05 0.03 -0.04 3.06 3.15 4aykA19 TYR 16 HB3 -0.05 0.03 -0.20 -0.04 2.98 2.72 4aykA19 TYR 16 HD2 -0.26 0.00 -0.30 -0.04 7.15 6.55 4aykA19 TYR 16 HE2 -0.13 -0.02 -0.19 -0.04 6.85 6.47 4aykA19 ARG 17 H 0.14 0.48 0.30 -0.55 8.46 8.83 4aykA19 ARG 17 HA -0.06 0.06 0.83 -0.75 4.34 4.41 4aykA19 ARG 17 HB2 -0.06 0.04 -0.17 -0.04 1.90 1.68 4aykA19 ARG 17 HB3 0.00 -0.06 0.02 -0.04 1.80 1.73 4aykA19 ARG 17 HG2 -0.01 0.02 -0.37 -0.04 1.67 1.27 4aykA19 ARG 17 HG3 -0.04 0.11 0.12 -0.04 1.67 1.83 4aykA19 ARG 17 HD2 -0.03 0.06 -0.23 -0.04 3.22 2.98 4aykA19 ARG 17 HD3 -0.01 -0.09 -0.15 -0.04 3.22 2.93 4aykA19 ILE 18 H 0.03 0.14 0.11 -0.55 8.25 7.98 4aykA19 ILE 18 HA -0.04 0.26 0.81 -0.75 4.18 4.44 4aykA19 ILE 18 HB -0.27 -0.02 0.08 -0.04 1.89 1.64 4aykA19 ILE 18 HG12 -0.05 0.04 -0.08 -0.04 1.49 1.37 4aykA19 ILE 18 HG13 0.15 -0.06 -0.08 -0.04 1.21 1.18 4aykA19 ILE 18 HG23 -0.44 -0.04 -0.18 -0.04 0.93 0.23 4aykA19 ILE 18 HD13 0.07 -0.01 -0.09 -0.04 0.88 0.81 4aykA19 GLU 19 H -0.04 0.67 0.42 -0.55 8.60 9.10 4aykA19 GLU 19 HA -0.01 0.07 0.43 -0.75 4.29 4.03 4aykA19 GLU 19 HB2 0.01 0.05 0.14 -0.04 2.09 2.25 4aykA19 GLU 19 HB3 0.01 -0.10 0.20 -0.04 1.99 2.06 4aykA19 GLU 19 HG2 0.02 -0.02 -0.08 -0.04 2.34 2.22 4aykA19 GLU 19 HG3 0.01 0.01 0.07 -0.04 2.34 2.39 4aykA19 ASN 20 H -0.05 0.14 0.01 -0.55 8.53 8.09 4aykA19 ASN 20 HA -0.02 0.13 0.52 -0.75 4.76 4.63 4aykA19 ASN 20 HB2 0.04 0.01 0.05 -0.04 2.88 2.95 4aykA19 ASN 20 HB3 0.03 0.12 -0.23 -0.04 2.79 2.68 4aykA19 ASN 20 HD21 0.05 0.03 -0.08 -0.04 7.03 6.99 4aykA19 ASN 20 HD22 0.09 0.03 -0.06 -0.04 7.74 7.76 4aykA19 TYR 21 H 0.16 0.17 0.10 -0.55 8.29 8.18 4aykA19 TYR 21 HA -0.07 0.10 0.79 -0.75 4.56 4.62 4aykA19 TYR 21 HB2 -0.03 -0.02 0.05 -0.04 3.06 3.02 4aykA19 TYR 21 HB3 -0.07 0.16 -0.07 -0.04 2.98 2.95 4aykA19 TYR 21 HD2 -0.01 0.03 0.00 -0.04 7.15 7.14 4aykA19 TYR 21 HE2 0.03 0.03 -0.05 -0.04 6.85 6.81 4aykA19 THR 22 H -0.44 0.09 0.14 -0.55 8.28 7.51 4aykA19 THR 22 HA -0.15 0.14 0.44 -0.75 4.39 4.06 4aykA19 THR 22 HB -0.68 0.05 0.12 -0.04 4.32 3.77 4aykA19 THR 22 HG23 -0.26 -0.06 0.08 -0.04 1.22 0.94 4aykA19 PRO 23 HA -0.02 0.09 0.31 -0.51 4.44 4.32 4aykA19 PRO 23 HB2 -0.01 0.03 -0.01 -0.04 2.28 2.24 4aykA19 PRO 23 HB3 -0.01 0.03 0.10 -0.04 2.02 2.09 4aykA19 PRO 23 HG2 -0.02 0.04 0.04 -0.04 2.03 2.04 4aykA19 PRO 23 HG3 -0.01 0.05 0.07 -0.04 2.03 2.10 4aykA19 PRO 23 HD2 -0.05 0.07 0.22 -0.04 3.68 3.87 4aykA19 PRO 23 HD3 -0.03 0.21 0.22 -0.04 3.65 4.02 4aykA19 ASP 24 H -0.04 0.01 -0.53 -0.55 8.40 7.28 4aykA19 ASP 24 HA -0.01 0.05 0.38 -0.75 4.63 4.29 4aykA19 ASP 24 HB2 0.02 -0.05 0.06 -0.04 2.71 2.70 4aykA19 ASP 24 HB3 0.03 0.03 0.04 -0.04 2.70 2.76 4aykA19 LEU 25 H -0.03 0.26 -0.22 -0.55 8.37 7.84 4aykA19 LEU 25 HA -0.01 0.17 0.79 -0.75 4.35 4.55 4aykA19 LEU 25 HB2 -0.01 -0.03 -0.02 -0.04 1.64 1.54 4aykA19 LEU 25 HB3 0.00 -0.07 -0.01 -0.04 1.64 1.53 4aykA19 LEU 25 HG 0.04 -0.08 -0.59 -0.04 1.64 0.97 4aykA19 LEU 25 HD13 0.08 -0.03 -0.26 -0.04 0.93 0.68 4aykA19 LEU 25 HD23 0.03 0.04 0.02 -0.04 0.89 0.93 4aykA19 PRO 26 HA -0.07 0.18 0.36 -0.51 4.44 4.40 4aykA19 PRO 26 HB2 -0.08 -0.21 0.12 -0.04 2.28 2.07 4aykA19 PRO 26 HB3 -0.06 0.13 0.14 -0.04 2.02 2.20 4aykA19 PRO 26 HG2 -0.04 -0.11 0.05 -0.04 2.03 1.89 4aykA19 PRO 26 HG3 -0.03 0.12 0.09 -0.04 2.03 2.16 4aykA19 PRO 26 HD2 -0.02 0.07 0.19 -0.04 3.68 3.89 4aykA19 PRO 26 HD3 -0.02 0.25 0.16 -0.04 3.65 4.00 4aykA19 ARG 27 H -0.22 0.17 0.18 -0.55 8.46 8.04 4aykA19 ARG 27 HA -0.42 0.18 0.64 -0.75 4.34 3.99 4aykA19 ARG 27 HB2 -1.54 0.04 0.05 -0.04 1.90 0.41 4aykA19 ARG 27 HB3 -1.12 0.09 0.09 -0.04 1.80 0.81 4aykA19 ARG 27 HG2 -0.27 -0.12 0.19 -0.04 1.67 1.43 4aykA19 ARG 27 HG3 -0.28 0.04 -0.11 -0.04 1.67 1.27 4aykA19 ARG 27 HD2 -0.30 0.05 -0.01 -0.04 3.22 2.92 4aykA19 ARG 27 HD3 -0.29 0.04 0.04 -0.04 3.22 2.97 4aykA19 ALA 28 H -0.15 0.10 0.06 -0.55 8.40 7.86 4aykA19 ALA 28 HA -0.05 0.11 0.37 -0.75 4.34 4.02 4aykA19 ALA 28 HB3 -0.06 0.03 0.07 -0.04 1.41 1.42 4aykA19 ASP 29 H -0.05 0.06 -0.43 -0.55 8.40 7.44 4aykA19 ASP 29 HA 0.00 0.11 0.42 -0.75 4.63 4.41 4aykA19 ASP 29 HB2 -0.01 0.07 -0.04 -0.04 2.71 2.68 4aykA19 ASP 29 HB3 0.00 0.02 -0.03 -0.04 2.70 2.65 4aykA19 VAL 30 H 0.00 0.20 -0.37 -0.55 8.24 7.53 4aykA19 VAL 30 HA 0.02 0.02 0.42 -0.75 4.13 3.83 4aykA19 VAL 30 HB 0.21 0.04 0.19 -0.04 2.12 2.52 4aykA19 VAL 30 HG13 0.14 -0.01 -0.10 -0.04 0.97 0.95 4aykA19 VAL 30 HG23 0.02 0.04 -0.00 -0.04 0.95 0.97 4aykA19 ASP 31 H 0.07 0.89 -0.04 -0.55 8.40 8.77 4aykA19 ASP 31 HA 0.15 0.01 0.37 -0.75 4.63 4.41 4aykA19 ASP 31 HB2 0.11 0.00 0.06 -0.04 2.71 2.84 4aykA19 ASP 31 HB3 0.06 0.06 0.09 -0.04 2.70 2.87 4aykA19 HIS 32 H 0.11 0.40 -0.37 -0.55 8.41 8.01 4aykA19 HIS 32 HA -0.02 0.02 0.38 -0.75 4.63 4.25 4aykA19 HIS 32 HB2 -0.03 0.06 0.13 -0.04 3.26 3.39 4aykA19 HIS 32 HB3 -0.05 0.13 0.15 -0.04 3.20 3.39 4aykA19 HIS 32 HD2 -0.08 -0.00 -0.11 -0.04 6.97 6.74 4aykA19 HIS 32 HE1 -0.03 0.02 -0.01 -0.04 7.75 7.69 4aykA19 ALA 33 H 0.01 0.42 -0.19 -0.55 8.40 8.09 4aykA19 ALA 33 HA -0.40 0.01 0.38 -0.75 4.34 3.58 4aykA19 ALA 33 HB3 -0.08 0.01 0.08 -0.04 1.41 1.38 4aykA19 ILE 34 H -0.09 0.57 -0.16 -0.55 8.25 8.01 4aykA19 ILE 34 HA -0.23 0.04 0.42 -0.75 4.18 3.66 4aykA19 ILE 34 HB -0.01 0.04 0.08 -0.04 1.89 1.96 4aykA19 ILE 34 HG12 -0.08 0.17 0.02 -0.04 1.49 1.56 4aykA19 ILE 34 HG13 -0.08 -0.03 -0.08 -0.04 1.21 0.98 4aykA19 ILE 34 HG23 -0.27 -0.01 -0.15 -0.04 0.93 0.47 4aykA19 ILE 34 HD13 -0.26 -0.01 -0.10 -0.04 0.88 0.46 4aykA19 GLU 35 H -0.04 0.76 -0.04 -0.55 8.60 8.72 4aykA19 GLU 35 HA 0.16 0.01 0.42 -0.75 4.29 4.13 4aykA19 GLU 35 HB2 0.12 -0.03 0.08 -0.04 2.09 2.22 4aykA19 GLU 35 HB3 -0.02 0.04 0.11 -0.04 1.99 2.08 4aykA19 GLU 35 HG2 0.03 -0.00 -0.19 -0.04 2.34 2.14 4aykA19 GLU 35 HG3 0.12 -0.02 0.02 -0.04 2.34 2.43 4aykA19 LYS 36 H -0.30 0.75 -0.12 -0.55 8.42 8.19 4aykA19 LYS 36 HA -0.20 -0.00 0.39 -0.75 4.32 3.76 4aykA19 LYS 36 HB2 -0.82 0.01 0.11 -0.04 1.87 1.13 4aykA19 LYS 36 HB3 -0.63 0.03 0.11 -0.04 1.79 1.26 4aykA19 LYS 36 HG2 -0.26 -0.01 -0.20 -0.04 1.46 0.94 4aykA19 LYS 36 HG3 -0.20 -0.02 0.04 -0.04 1.46 1.24 4aykA19 LYS 36 HD2 -0.06 -0.01 -0.03 -0.04 1.69 1.56 4aykA19 LYS 36 HD3 -0.23 -0.01 -0.02 -0.04 1.68 1.37 4aykA19 LYS 36 HE2 -0.43 0.01 -0.08 -0.04 2.99 2.44 4aykA19 LYS 36 HE3 -0.49 -0.00 -0.06 -0.04 2.99 2.39 4aykA19 ALA 37 H -0.32 0.42 -0.37 -0.55 8.40 7.59 4aykA19 ALA 37 HA -0.00 -0.01 0.37 -0.75 4.34 3.95 4aykA19 ALA 37 HB3 -0.14 0.04 0.03 -0.04 1.41 1.30 4aykA19 PHE 38 H -0.20 0.43 -0.20 -0.55 8.34 7.82 4aykA19 PHE 38 HA -0.30 0.03 0.33 -0.75 4.62 3.93 4aykA19 PHE 38 HB2 -0.18 0.11 0.12 -0.04 3.15 3.16 4aykA19 PHE 38 HB3 -0.36 -0.03 -0.07 -0.04 3.06 2.56 4aykA19 PHE 38 HD2 -1.57 0.06 -0.08 -0.04 7.28 5.65 4aykA19 PHE 38 HE2 -0.81 -0.01 -0.13 -0.04 7.38 6.39 4aykA19 PHE 38 HZ -0.30 0.01 -0.13 -0.04 7.32 6.86 4aykA19 GLN 39 H 0.05 0.48 -0.29 -0.55 8.47 8.16 4aykA19 GLN 39 HA 0.13 0.03 0.39 -0.75 4.36 4.15 4aykA19 GLN 39 HB2 -0.03 0.15 0.16 -0.04 2.15 2.40 4aykA19 GLN 39 HB3 0.02 -0.04 0.02 -0.04 2.02 1.98 4aykA19 GLN 39 HG2 0.07 0.18 0.07 -0.04 2.40 2.68 4aykA19 GLN 39 HG3 0.02 -0.07 -0.01 -0.04 2.39 2.28 4aykA19 GLN 39 HE21 0.14 -0.01 -0.03 -0.04 6.97 7.03 4aykA19 GLN 39 HE22 0.10 0.02 0.01 -0.04 7.69 7.78 4aykA19 LEU 40 H -0.09 0.46 -0.25 -0.55 8.37 7.94 4aykA19 LEU 40 HA -0.12 -0.00 0.40 -0.75 4.35 3.86 4aykA19 LEU 40 HB2 -0.41 0.19 0.15 -0.04 1.64 1.52 4aykA19 LEU 40 HB3 -0.46 -0.11 -0.01 -0.04 1.64 1.02 4aykA19 LEU 40 HG -0.11 0.16 0.07 -0.04 1.64 1.72 4aykA19 LEU 40 HD13 -0.07 -0.03 -0.09 -0.04 0.93 0.70 4aykA19 LEU 40 HD23 -0.11 -0.02 0.02 -0.04 0.89 0.74 4aykA19 TRP 41 H -0.05 0.41 -0.25 -0.55 7.97 7.54 4aykA19 TRP 41 HA 0.01 0.00 0.44 -0.75 4.62 4.32 4aykA19 TRP 41 HB2 -0.08 0.08 0.10 -0.04 3.23 3.30 4aykA19 TRP 41 HB3 0.08 0.00 -0.05 -0.04 3.23 3.23 4aykA19 TRP 41 HD1 -0.38 0.04 -0.22 -0.04 7.22 6.61 4aykA19 TRP 41 HE1 -0.21 -0.05 -0.06 -0.04 10.20 9.84 4aykA19 TRP 41 HE3 0.01 0.05 -0.02 -0.04 7.59 7.60 4aykA19 TRP 41 HZ2 -0.13 0.05 -0.04 -0.04 7.44 7.27 4aykA19 TRP 41 HZ3 -0.01 0.03 -0.10 -0.04 7.13 7.01 4aykA19 TRP 41 HH2 -0.08 -0.10 -0.03 -0.04 7.19 6.94 4aykA19 SER 42 H 0.30 0.63 -0.07 -0.55 8.46 8.77 4aykA19 SER 42 HA 0.26 0.09 0.46 -0.75 4.49 4.55 4aykA19 SER 42 HB2 0.49 -0.12 -0.00 -0.04 3.95 4.28 4aykA19 SER 42 HB3 0.21 -0.06 0.14 -0.04 3.93 4.18 4aykA19 ASN 43 H 0.09 0.72 -0.11 -0.55 8.53 8.68 4aykA19 ASN 43 HA 0.05 -0.01 0.38 -0.75 4.76 4.43 4aykA19 ASN 43 HB2 -0.02 0.10 0.13 -0.04 2.88 3.05 4aykA19 ASN 43 HB3 0.00 -0.11 0.07 -0.04 2.79 2.72 4aykA19 ASN 43 HD21 -0.03 -0.08 -0.16 -0.04 7.03 6.71 4aykA19 ASN 43 HD22 0.00 -0.13 -0.14 -0.04 7.74 7.43 4aykA19 VAL 44 H 0.08 0.28 -0.73 -0.55 8.24 7.32 4aykA19 VAL 44 HA 0.04 0.08 0.82 -0.75 4.13 4.32 4aykA19 VAL 44 HB 0.06 -0.10 0.17 -0.04 2.12 2.22 4aykA19 VAL 44 HG13 -0.02 -0.04 -0.07 -0.04 0.97 0.80 4aykA19 VAL 44 HG23 0.10 0.08 0.03 -0.04 0.95 1.12 4aykA19 THR 45 H 0.10 0.56 -0.13 -0.55 8.28 8.26 4aykA19 THR 45 HA 0.07 0.13 0.76 -0.75 4.39 4.59 4aykA19 THR 45 HB -0.01 -0.09 0.05 -0.04 4.32 4.23 4aykA19 THR 45 HG23 0.14 0.00 -0.19 -0.04 1.22 1.13 4aykA19 PRO 46 HA 0.03 0.08 0.39 -0.51 4.44 4.42 4aykA19 PRO 46 HB2 0.01 -0.01 0.05 -0.04 2.28 2.29 4aykA19 PRO 46 HB3 0.03 -0.01 0.08 -0.04 2.02 2.07 4aykA19 PRO 46 HG2 0.01 0.04 -0.04 -0.04 2.03 2.00 4aykA19 PRO 46 HG3 0.04 0.04 -0.05 -0.04 2.03 2.02 4aykA19 PRO 46 HD2 0.02 0.13 0.14 -0.04 3.68 3.93 4aykA19 PRO 46 HD3 0.05 0.10 -0.04 -0.04 3.65 3.72 4aykA19 LEU 47 H -0.04 -0.08 -0.97 -0.55 8.37 6.74 4aykA19 LEU 47 HA -0.17 0.27 0.55 -0.75 4.35 4.24 4aykA19 LEU 47 HB2 -0.03 -0.03 -0.08 -0.04 1.64 1.46 4aykA19 LEU 47 HB3 -0.41 -0.02 -0.00 -0.04 1.64 1.16 4aykA19 LEU 47 HG -0.33 -0.09 -0.04 -0.04 1.64 1.14 4aykA19 LEU 47 HD13 -0.46 -0.00 -0.06 -0.04 0.93 0.37 4aykA19 LEU 47 HD23 -0.63 0.01 -0.01 -0.04 0.89 0.22 4aykA19 THR 48 H -0.31 0.38 0.37 -0.55 8.28 8.17 4aykA19 THR 48 HA -0.03 0.14 0.79 -0.75 4.39 4.54 4aykA19 THR 48 HB -0.08 -0.04 0.08 -0.04 4.32 4.24 4aykA19 THR 48 HG23 0.01 0.06 -0.23 -0.04 1.22 1.02 4aykA19 PHE 49 H 0.10 0.19 0.18 -0.55 8.34 8.26 4aykA19 PHE 49 HA -0.17 0.35 0.97 -0.75 4.62 5.02 4aykA19 PHE 49 HB2 -0.13 -0.04 -0.01 -0.04 3.15 2.93 4aykA19 PHE 49 HB3 -0.66 -0.05 -0.03 -0.04 3.06 2.28 4aykA19 PHE 49 HD2 -0.22 -0.02 -0.19 -0.04 7.28 6.81 4aykA19 PHE 49 HE2 0.08 0.04 -0.20 -0.04 7.38 7.27 4aykA19 PHE 49 HZ 0.03 0.04 -0.15 -0.04 7.32 7.20 4aykA19 THR 50 H -0.05 0.38 0.30 -0.55 8.28 8.36 4aykA19 THR 50 HA -0.04 0.06 0.72 -0.75 4.39 4.37 4aykA19 THR 50 HB -0.12 -0.02 -0.00 -0.04 4.32 4.13 4aykA19 THR 50 HG23 -0.09 0.03 -0.02 -0.04 1.22 1.11 4aykA19 LYS 51 H -0.18 0.12 0.15 -0.55 8.42 7.95 4aykA19 LYS 51 HA -1.07 0.21 0.74 -0.75 4.32 3.45 4aykA19 LYS 51 HB2 -0.35 -0.04 0.08 -0.04 1.87 1.53 4aykA19 LYS 51 HB3 -0.16 -0.03 0.11 -0.04 1.79 1.67 4aykA19 LYS 51 HG2 -0.16 0.02 -0.25 -0.04 1.46 1.03 4aykA19 LYS 51 HG3 -0.43 0.12 0.13 -0.04 1.46 1.24 4aykA19 LYS 51 HD2 0.08 -0.01 -0.02 -0.04 1.69 1.69 4aykA19 LYS 51 HD3 0.16 -0.03 -0.02 -0.04 1.68 1.75 4aykA19 LYS 51 HE2 0.10 -0.04 -0.03 -0.04 2.99 2.97 4aykA19 LYS 51 HE3 0.04 -0.01 -0.01 -0.04 2.99 2.97 4aykA19 VAL 52 H -0.33 0.49 0.33 -0.55 8.24 8.18 4aykA19 VAL 52 HA -0.11 0.10 0.90 -0.75 4.13 4.26 4aykA19 VAL 52 HB -0.07 0.11 0.01 -0.04 2.12 2.13 4aykA19 VAL 52 HG13 -0.11 0.00 -0.17 -0.04 0.97 0.64 4aykA19 VAL 52 HG23 -0.11 0.03 -0.14 -0.04 0.95 0.69 4aykA19 SER 53 H -0.05 0.15 0.15 -0.55 8.46 8.16 4aykA19 SER 53 HA -0.02 0.17 0.72 -0.75 4.49 4.60 4aykA19 SER 53 HB2 -0.02 -0.02 0.03 -0.04 3.95 3.91 4aykA19 SER 53 HB3 -0.02 -0.01 0.04 -0.04 3.93 3.91 4aykA19 GLU 54 H -0.03 0.07 -0.04 -0.55 8.60 8.05 4aykA19 GLU 54 HA -0.01 0.17 0.69 -0.75 4.29 4.38 4aykA19 GLU 54 HB2 -0.02 -0.05 -0.04 -0.04 2.09 1.95 4aykA19 GLU 54 HB3 -0.01 -0.03 0.04 -0.04 1.99 1.94 4aykA19 GLU 54 HG2 -0.00 0.08 0.03 -0.04 2.34 2.40 4aykA19 GLU 54 HG3 -0.01 -0.08 -0.58 -0.04 2.34 1.63 4aykA19 GLY 55 H -0.01 0.07 0.07 -0.55 8.43 8.02 4aykA19 GLY 55 HA2 -0.00 -0.02 0.33 -0.51 4.01 3.80 4aykA19 GLY 55 HA3 -0.01 0.14 0.50 -0.51 4.01 4.13 4aykA19 GLN 56 H 0.00 0.06 0.10 -0.55 8.47 8.08 4aykA19 GLN 56 HA 0.01 0.09 0.50 -0.75 4.36 4.19 4aykA19 GLN 56 HB2 0.02 -0.03 0.04 -0.04 2.15 2.14 4aykA19 GLN 56 HB3 0.02 0.12 -0.02 -0.04 2.02 2.10 4aykA19 GLN 56 HG2 0.01 0.04 -0.03 -0.04 2.40 2.38 4aykA19 GLN 56 HG3 0.01 -0.10 0.01 -0.04 2.39 2.27 4aykA19 GLN 56 HE21 0.01 -0.04 -0.00 -0.04 6.97 6.90 4aykA19 GLN 56 HE22 0.01 0.00 -0.00 -0.04 7.69 7.66 4aykA19 ALA 57 H 0.01 0.14 0.05 -0.55 8.40 8.05 4aykA19 ALA 57 HA -0.02 0.12 0.67 -0.75 4.34 4.36 4aykA19 ALA 57 HB3 -0.01 0.01 -0.23 -0.04 1.41 1.14 4aykA19 ASP 58 H -0.03 0.09 0.10 -0.55 8.40 8.02 4aykA19 ASP 58 HA 0.10 0.05 0.38 -0.75 4.63 4.41 4aykA19 ASP 58 HB2 -0.19 -0.02 0.29 -0.04 2.71 2.75 4aykA19 ASP 58 HB3 -0.42 0.06 0.08 -0.04 2.70 2.38 4aykA19 ILE 59 H 0.01 0.32 0.01 -0.55 8.25 8.04 4aykA19 ILE 59 HA 0.11 0.32 0.87 -0.75 4.18 4.72 4aykA19 ILE 59 HB 0.14 -0.13 0.13 -0.04 1.89 1.99 4aykA19 ILE 59 HG12 -0.01 0.15 -0.05 -0.04 1.49 1.54 4aykA19 ILE 59 HG13 -0.20 -0.13 -0.28 -0.04 1.21 0.55 4aykA19 ILE 59 HG23 0.13 0.05 -0.14 -0.04 0.93 0.94 4aykA19 ILE 59 HD13 0.02 -0.02 -0.11 -0.04 0.88 0.73 4aykA19 MET 60 H 0.10 0.36 -0.06 -0.55 8.47 8.32 4aykA19 MET 60 HA 0.07 0.09 0.88 -0.75 4.52 4.80 4aykA19 MET 60 HB2 0.07 -0.02 0.13 -0.04 2.15 2.29 4aykA19 MET 60 HB3 0.06 -0.03 0.01 -0.04 2.03 2.02 4aykA19 MET 60 HG2 0.06 0.13 -0.22 -0.04 2.63 2.56 4aykA19 MET 60 HG3 0.04 0.01 -0.03 -0.04 2.56 2.54 4aykA19 MET 60 HE3 0.02 -0.00 -0.03 -0.04 2.10 2.05 4aykA19 ILE 61 H 0.07 0.50 0.32 -0.55 8.25 8.60 4aykA19 ILE 61 HA 0.09 0.26 1.01 -0.75 4.18 4.78 4aykA19 ILE 61 HB -0.00 -0.05 0.04 -0.04 1.89 1.84 4aykA19 ILE 61 HG12 0.11 0.06 -0.14 -0.04 1.49 1.47 4aykA19 ILE 61 HG13 0.12 -0.01 -0.43 -0.04 1.21 0.85 4aykA19 ILE 61 HG23 -0.27 -0.01 -0.11 -0.04 0.93 0.50 4aykA19 ILE 61 HD13 0.03 -0.02 -0.15 -0.04 0.88 0.70 4aykA19 SER 62 H 0.01 0.65 0.39 -0.55 8.46 8.96 4aykA19 SER 62 HA -0.07 -0.00 0.82 -0.75 4.49 4.48 4aykA19 SER 62 HB2 -0.00 0.00 0.11 -0.04 3.95 4.02 4aykA19 SER 62 HB3 0.01 0.03 -0.21 -0.04 3.93 3.72 4aykA19 PHE 63 H 0.15 0.15 0.20 -0.55 8.34 8.29 4aykA19 PHE 63 HA 0.07 0.17 1.01 -0.75 4.62 5.12 4aykA19 PHE 63 HB2 -0.02 -0.02 0.08 -0.04 3.15 3.15 4aykA19 PHE 63 HB3 0.03 0.04 0.02 -0.04 3.06 3.11 4aykA19 PHE 63 HD2 -0.00 0.13 -0.04 -0.04 7.28 7.32 4aykA19 PHE 63 HE2 -0.40 0.01 -0.04 -0.04 7.38 6.91 4aykA19 PHE 63 HZ -0.51 -0.03 -0.05 -0.04 7.32 6.69 4aykA19 VAL 64 H 0.04 0.45 0.29 -0.55 8.24 8.47 4aykA19 VAL 64 HA -0.01 0.18 0.84 -0.75 4.13 4.38 4aykA19 VAL 64 HB -0.34 0.05 -0.04 -0.04 2.12 1.76 4aykA19 VAL 64 HG13 -0.30 -0.00 -0.29 -0.04 0.97 0.33 4aykA19 VAL 64 HG23 -0.30 0.00 -0.15 -0.04 0.95 0.46 4aykA19 ARG 65 H 0.02 0.27 0.09 -0.55 8.46 8.29 4aykA19 ARG 65 HA -0.04 0.03 0.85 -0.75 4.34 4.43 4aykA19 ARG 65 HB2 0.04 0.03 0.00 -0.04 1.90 1.92 4aykA19 ARG 65 HB3 0.02 -0.00 -0.03 -0.04 1.80 1.75 4aykA19 ARG 65 HG2 -0.01 -0.03 -0.17 -0.04 1.67 1.42 4aykA19 ARG 65 HG3 0.02 -0.05 -0.50 -0.04 1.67 1.10 4aykA19 ARG 65 HD2 0.01 0.03 -0.11 -0.04 3.22 3.10 4aykA19 ARG 65 HD3 0.02 0.00 -0.09 -0.04 3.22 3.11 4aykA19 GLY 66 H 0.08 0.06 0.11 -0.55 8.43 8.13 4aykA19 GLY 66 HA2 0.18 0.13 0.36 -0.51 4.01 4.17 4aykA19 GLY 66 HA3 0.12 0.01 0.39 -0.51 4.01 4.02 4aykA19 ASP 67 H 0.13 0.08 0.21 -0.55 8.40 8.28 4aykA19 ASP 67 HA 0.22 0.00 0.56 -0.75 4.63 4.66 4aykA19 ASP 67 HB2 0.07 0.03 0.13 -0.04 2.71 2.90 4aykA19 ASP 67 HB3 0.08 0.01 0.15 -0.04 2.70 2.90 4aykA19 HIS 68 H -0.01 0.11 0.01 -0.55 8.41 7.97 4aykA19 HIS 68 HA 0.07 0.18 0.76 -0.75 4.63 4.89 4aykA19 HIS 68 HB2 0.06 0.02 0.09 -0.04 3.26 3.39 4aykA19 HIS 68 HB3 0.10 0.04 -0.12 -0.04 3.20 3.18 4aykA19 HIS 68 HD2 0.10 0.03 -0.06 -0.04 6.97 7.00 4aykA19 HIS 68 HE1 0.07 0.10 -0.11 -0.04 7.75 7.76 4aykA19 ARG 69 H 0.01 0.15 -0.08 -0.55 8.46 7.99 4aykA19 ARG 69 HA -0.01 0.01 0.30 -0.75 4.34 3.88 4aykA19 ARG 69 HB2 0.03 0.21 -0.09 -0.04 1.90 2.01 4aykA19 ARG 69 HB3 0.01 -0.01 0.18 -0.04 1.80 1.94 4aykA19 ARG 69 HG2 0.02 0.00 0.02 -0.04 1.67 1.66 4aykA19 ARG 69 HG3 0.04 -0.06 -0.16 -0.04 1.67 1.45 4aykA19 ARG 69 HD2 0.04 0.04 -0.06 -0.04 3.22 3.20 4aykA19 ARG 69 HD3 0.02 -0.00 -0.01 -0.04 3.22 3.18 4aykA19 ASP 70 H -0.15 0.04 -0.12 -0.55 8.40 7.62 4aykA19 ASP 70 HA -0.04 0.22 0.70 -0.75 4.63 4.76 4aykA19 ASP 70 HB2 -0.61 -0.10 -0.21 -0.04 2.71 1.75 4aykA19 ASP 70 HB3 -0.09 -0.10 -0.03 -0.04 2.70 2.45 4aykA19 ASN 71 H -0.02 0.22 0.07 -0.55 8.53 8.26 4aykA19 ASN 71 HA -0.04 0.16 0.67 -0.75 4.76 4.79 4aykA19 ASN 71 HB2 -0.02 0.02 0.06 -0.04 2.88 2.90 4aykA19 ASN 71 HB3 -0.03 0.03 0.16 -0.04 2.79 2.91 4aykA19 ASN 71 HD21 -0.00 0.02 -0.00 -0.04 7.03 7.01 4aykA19 ASN 71 HD22 -0.00 0.01 -0.03 -0.04 7.74 7.67 4aykA19 SER 72 H -0.11 -0.04 -0.52 -0.55 8.46 7.25 4aykA19 SER 72 HA -0.13 0.23 0.74 -0.75 4.49 4.56 4aykA19 SER 72 HB2 -0.23 -0.04 0.05 -0.04 3.95 3.69 4aykA19 SER 72 HB3 -0.28 0.04 0.05 -0.04 3.93 3.69 4aykA19 PRO 73 HA 0.01 0.02 0.28 -0.51 4.44 4.25 4aykA19 PRO 73 HB2 0.02 0.11 -0.19 -0.04 2.28 2.18 4aykA19 PRO 73 HB3 0.05 -0.10 -0.03 -0.04 2.02 1.90 4aykA19 PRO 73 HG2 -0.02 0.05 -0.04 -0.04 2.03 1.97 4aykA19 PRO 73 HG3 -0.02 0.03 -0.03 -0.04 2.03 1.97 4aykA19 PRO 73 HD2 -0.08 0.18 -0.08 -0.04 3.68 3.66 4aykA19 PRO 73 HD3 -0.07 0.07 -0.49 -0.04 3.65 3.11 4aykA19 PHE 74 H 0.23 0.17 0.01 -0.55 8.34 8.20 4aykA19 PHE 74 HA 0.01 0.15 0.50 -0.75 4.62 4.53 4aykA19 PHE 74 HB2 0.03 -0.15 0.09 -0.04 3.15 3.08 4aykA19 PHE 74 HB3 0.00 0.10 0.03 -0.04 3.06 3.16 4aykA19 PHE 74 HD2 0.03 0.15 -0.03 -0.04 7.28 7.39 4aykA19 PHE 74 HE2 -0.09 -0.00 -0.23 -0.04 7.38 7.02 4aykA19 PHE 74 HZ 0.21 -0.03 -0.21 -0.04 7.32 7.25 4aykA19 ASP 75 H 0.12 0.28 0.03 -0.55 8.40 8.28 4aykA19 ASP 75 HA 0.06 0.07 0.77 -0.75 4.63 4.78 4aykA19 ASP 75 HB2 0.02 0.06 -0.19 -0.04 2.71 2.56 4aykA19 ASP 75 HB3 0.02 0.01 0.12 -0.04 2.70 2.81 4aykA19 GLY 76 H 0.05 0.07 -0.04 -0.55 8.43 7.96 4aykA19 GLY 76 HA2 0.00 0.02 0.33 -0.51 4.01 3.85 4aykA19 GLY 76 HA3 0.01 0.15 0.71 -0.51 4.01 4.37 4aykA19 PRO 77 HA -0.10 0.06 0.33 -0.51 4.44 4.22 4aykA19 PRO 77 HB2 -0.03 0.03 -0.00 -0.04 2.28 2.25 4aykA19 PRO 77 HB3 -0.11 0.00 0.08 -0.04 2.02 1.95 4aykA19 PRO 77 HG2 -0.01 0.04 0.03 -0.04 2.03 2.05 4aykA19 PRO 77 HG3 -0.03 0.03 0.07 -0.04 2.03 2.05 4aykA19 PRO 77 HD2 -0.01 0.12 0.21 -0.04 3.68 3.97 4aykA19 PRO 77 HD3 -0.03 0.10 0.17 -0.04 3.65 3.86 4aykA19 GLY 78 H 0.01 -0.04 -0.62 -0.55 8.43 7.24 4aykA19 GLY 78 HA2 0.03 0.12 0.54 -0.51 4.01 4.19 4aykA19 GLY 78 HA3 0.02 -0.04 0.24 -0.51 4.01 3.72 4aykA19 GLY 79 H 0.03 0.03 0.11 -0.55 8.43 8.06 4aykA19 GLY 79 HA2 0.02 -0.03 0.30 -0.51 4.01 3.80 4aykA19 GLY 79 HA3 0.04 0.14 0.60 -0.51 4.01 4.28 4aykA19 ASN 80 H 0.03 0.09 0.12 -0.55 8.53 8.22 4aykA19 ASN 80 HA 0.07 0.07 0.56 -0.75 4.76 4.70 4aykA19 ASN 80 HB2 0.03 0.01 0.05 -0.04 2.88 2.92 4aykA19 ASN 80 HB3 0.06 0.09 0.10 -0.04 2.79 3.01 4aykA19 ASN 80 HD21 -0.10 0.02 0.01 -0.04 7.03 6.92 4aykA19 ASN 80 HD22 -0.05 0.00 0.01 -0.04 7.74 7.66 4aykA19 LEU 81 H 0.11 0.14 0.20 -0.55 8.37 8.28 4aykA19 LEU 81 HA 0.07 0.17 0.62 -0.75 4.35 4.46 4aykA19 LEU 81 HB2 0.18 -0.00 0.06 -0.04 1.64 1.84 4aykA19 LEU 81 HB3 0.13 -0.05 0.11 -0.04 1.64 1.80 4aykA19 LEU 81 HG 0.09 -0.00 0.08 -0.04 1.64 1.77 4aykA19 LEU 81 HD13 0.02 -0.01 0.02 -0.04 0.93 0.92 4aykA19 LEU 81 HD23 -0.02 0.03 -0.17 -0.04 0.89 0.69 4aykA19 ALA 82 H 0.14 0.16 0.02 -0.55 8.40 8.17 4aykA19 ALA 82 HA 0.22 0.07 0.44 -0.75 4.34 4.32 4aykA19 ALA 82 HB3 -0.18 0.01 0.03 -0.04 1.41 1.24 4aykA19 HIS 83 H 0.03 0.47 0.17 -0.55 8.41 8.53 4aykA19 HIS 83 HA -0.12 0.05 0.66 -0.75 4.63 4.47 4aykA19 HIS 83 HB2 -0.25 0.09 0.03 -0.04 3.26 3.09 4aykA19 HIS 83 HB3 -0.07 0.04 -0.18 -0.04 3.20 2.96 4aykA19 HIS 83 HD2 0.29 -0.08 -0.10 -0.04 6.97 7.03 4aykA19 HIS 83 HE1 0.23 -0.03 -0.07 -0.04 7.75 7.83 4aykA19 ALA 84 H -0.12 0.10 0.12 -0.55 8.40 7.96 4aykA19 ALA 84 HA -0.22 0.07 0.76 -0.75 4.34 4.20 4aykA19 ALA 84 HB3 0.02 0.02 0.08 -0.04 1.41 1.49 4aykA19 PHE 85 H 0.12 0.47 0.20 -0.55 8.34 8.58 4aykA19 PHE 85 HA -0.06 0.09 0.84 -0.75 4.62 4.74 4aykA19 PHE 85 HB2 -0.04 0.05 0.16 -0.04 3.15 3.27 4aykA19 PHE 85 HB3 -0.03 -0.02 0.02 -0.04 3.06 2.98 4aykA19 PHE 85 HD2 -0.16 0.06 -0.17 -0.04 7.28 6.97 4aykA19 PHE 85 HE2 -0.81 -0.07 -0.10 -0.04 7.38 6.36 4aykA19 PHE 85 HZ -0.20 -0.05 -0.08 -0.04 7.32 6.95 4aykA19 GLN 86 H 0.10 0.05 0.11 -0.55 8.47 8.18 4aykA19 GLN 86 HA 0.05 0.15 0.37 -0.75 4.36 4.18 4aykA19 GLN 86 HB2 0.04 -0.09 0.06 -0.04 2.15 2.12 4aykA19 GLN 86 HB3 0.00 0.13 0.02 -0.04 2.02 2.13 4aykA19 GLN 86 HG2 -0.01 0.08 0.03 -0.04 2.40 2.46 4aykA19 GLN 86 HG3 -0.01 -0.07 0.06 -0.04 2.39 2.33 4aykA19 GLN 86 HE21 -0.02 0.01 0.00 -0.04 6.97 6.92 4aykA19 GLN 86 HE22 -0.01 -0.03 0.01 -0.04 7.69 7.61 4aykA19 PRO 87 HA 0.14 0.01 0.42 -0.51 4.44 4.49 4aykA19 PRO 87 HB2 -0.44 0.08 0.06 -0.04 2.28 1.93 4aykA19 PRO 87 HB3 0.06 0.09 0.14 -0.04 2.02 2.27 4aykA19 PRO 87 HG2 -0.10 0.07 0.12 -0.04 2.03 2.07 4aykA19 PRO 87 HG3 0.04 0.10 0.07 -0.04 2.03 2.20 4aykA19 PRO 87 HD2 0.01 -0.00 0.22 -0.04 3.68 3.87 4aykA19 PRO 87 HD3 0.09 0.25 0.24 -0.04 3.65 4.19 4aykA19 GLY 88 H 0.03 0.21 0.12 -0.55 8.43 8.25 4aykA19 GLY 88 HA2 -0.13 0.09 0.45 -0.51 4.01 3.90 4aykA19 GLY 88 HA3 -0.04 -0.01 0.29 -0.51 4.01 3.74 4aykA19 PRO 89 HA 0.02 0.14 0.46 -0.51 4.44 4.55 4aykA19 PRO 89 HB2 -0.01 -0.01 0.01 -0.04 2.28 2.23 4aykA19 PRO 89 HB3 -0.01 0.04 0.11 -0.04 2.02 2.12 4aykA19 PRO 89 HG2 -0.02 -0.00 0.06 -0.04 2.03 2.03 4aykA19 PRO 89 HG3 -0.03 0.05 0.08 -0.04 2.03 2.09 4aykA19 PRO 89 HD2 -0.04 0.10 0.22 -0.04 3.68 3.91 4aykA19 PRO 89 HD3 -0.07 0.18 0.18 -0.04 3.65 3.90 4aykA19 GLY 90 H 0.01 0.13 0.16 -0.55 8.43 8.18 4aykA19 GLY 90 HA2 -0.01 0.00 0.36 -0.51 4.01 3.86 4aykA19 GLY 90 HA3 -0.02 0.02 0.61 -0.51 4.01 4.11 4aykA19 ILE 91 H -0.07 0.13 0.20 -0.55 8.25 7.96 4aykA19 ILE 91 HA -0.16 0.10 0.54 -0.75 4.18 3.91 4aykA19 ILE 91 HB -0.19 -0.03 0.10 -0.04 1.89 1.72 4aykA19 ILE 91 HG12 -1.44 -0.01 -0.01 -0.04 1.49 -0.01 4aykA19 ILE 91 HG13 -0.52 0.00 0.09 -0.04 1.21 0.74 4aykA19 ILE 91 HG23 -0.19 -0.01 -0.04 -0.04 0.93 0.65 4aykA19 ILE 91 HD13 -0.50 -0.00 -0.00 -0.04 0.88 0.33 4aykA19 GLY 92 H -0.04 0.15 -0.52 -0.55 8.43 7.47 4aykA19 GLY 92 HA2 0.07 -0.02 0.35 -0.51 4.01 3.91 4aykA19 GLY 92 HA3 0.03 0.03 0.22 -0.51 4.01 3.79 4aykA19 GLY 93 H 0.19 0.34 -0.02 -0.55 8.43 8.38 4aykA19 GLY 93 HA2 0.29 0.01 0.39 -0.51 4.01 4.19 4aykA19 GLY 93 HA3 0.29 0.21 0.68 -0.51 4.01 4.68 4aykA19 ASP 94 H 0.07 0.34 -0.57 -0.55 8.40 7.69 4aykA19 ASP 94 HA 0.11 0.02 0.58 -0.75 4.63 4.58 4aykA19 ASP 94 HB2 -0.35 0.08 0.12 -0.04 2.71 2.53 4aykA19 ASP 94 HB3 0.04 -0.11 0.06 -0.04 2.70 2.65 4aykA19 ALA 95 H 0.19 0.47 0.34 -0.55 8.40 8.86 4aykA19 ALA 95 HA 0.03 0.07 0.84 -0.75 4.34 4.53 4aykA19 ALA 95 HB3 0.13 -0.01 -0.03 -0.04 1.41 1.47 4aykA19 HIS 96 H -0.17 0.41 0.14 -0.55 8.41 8.24 4aykA19 HIS 96 HA 0.04 0.24 0.93 -0.75 4.63 5.08 4aykA19 HIS 96 HB2 -0.41 0.08 0.15 -0.04 3.26 3.04 4aykA19 HIS 96 HB3 0.20 -0.04 -0.07 -0.04 3.20 3.25 4aykA19 HIS 96 HD2 0.14 0.02 -0.48 -0.04 6.97 6.60 4aykA19 HIS 96 HE1 0.46 0.03 -0.08 -0.04 7.75 8.12 4aykA19 PHE 97 H 0.10 0.40 0.35 -0.55 8.34 8.64 4aykA19 PHE 97 HA 0.04 0.14 0.96 -0.75 4.62 5.00 4aykA19 PHE 97 HB2 -0.78 -0.01 0.11 -0.04 3.15 2.43 4aykA19 PHE 97 HB3 -0.07 0.05 -0.03 -0.04 3.06 2.96 4aykA19 PHE 97 HD2 -0.45 0.07 -0.14 -0.04 7.28 6.72 4aykA19 PHE 97 HE2 -0.20 -0.01 -0.20 -0.04 7.38 6.92 4aykA19 PHE 97 HZ -0.16 0.01 -0.11 -0.04 7.32 7.02 4aykA19 ASP 98 H 0.22 0.44 0.30 -0.55 8.40 8.81 4aykA19 ASP 98 HA -0.41 0.04 0.56 -0.75 4.63 4.06 4aykA19 ASP 98 HB2 -0.42 0.12 0.10 -0.04 2.71 2.46 4aykA19 ASP 98 HB3 -0.00 0.04 0.27 -0.04 2.70 2.96 4aykA19 GLU 99 H -0.05 0.45 0.40 -0.55 8.60 8.85 4aykA19 GLU 99 HA 0.30 0.19 0.78 -0.75 4.29 4.81 4aykA19 GLU 99 HB2 0.25 -0.04 0.03 -0.04 2.09 2.29 4aykA19 GLU 99 HB3 0.07 0.12 0.00 -0.04 1.99 2.14 4aykA19 GLU 99 HG2 0.02 -0.04 -0.02 -0.04 2.34 2.26 4aykA19 GLU 99 HG3 0.00 -0.00 -0.05 -0.04 2.34 2.25 4aykA19 ASP 100 H -0.16 0.05 -0.03 -0.55 8.40 7.72 4aykA19 ASP 100 HA -0.09 0.09 0.47 -0.75 4.63 4.33 4aykA19 ASP 100 HB2 -0.16 0.05 0.02 -0.04 2.71 2.58 4aykA19 ASP 100 HB3 -0.09 0.00 0.02 -0.04 2.70 2.58 4aykA19 GLU 101 H -0.35 0.05 -0.46 -0.55 8.60 7.30 4aykA19 GLU 101 HA -0.41 0.12 0.70 -0.75 4.29 3.96 4aykA19 GLU 101 HB2 -0.99 0.05 -0.05 -0.04 2.09 1.06 4aykA19 GLU 101 HB3 -1.21 0.01 -0.03 -0.04 1.99 0.71 4aykA19 GLU 101 HG2 -0.44 -0.00 -0.04 -0.04 2.34 1.81 4aykA19 GLU 101 HG3 -0.37 -0.09 -0.19 -0.04 2.34 1.65 4aykA19 ARG 102 H -0.44 0.10 0.09 -0.55 8.46 7.66 4aykA19 ARG 102 HA -0.23 0.11 0.62 -0.75 4.34 4.08 4aykA19 ARG 102 HB2 -0.13 0.03 0.07 -0.04 1.90 1.83 4aykA19 ARG 102 HB3 -0.12 -0.06 0.14 -0.04 1.80 1.72 4aykA19 ARG 102 HG2 -0.02 0.09 -0.27 -0.04 1.67 1.43 4aykA19 ARG 102 HG3 -0.04 0.01 0.03 -0.04 1.67 1.63 4aykA19 ARG 102 HD2 -0.03 0.00 0.01 -0.04 3.22 3.16 4aykA19 ARG 102 HD3 -0.01 -0.07 -0.02 -0.04 3.22 3.09 4aykA19 TRP 103 H -0.03 0.15 0.16 -0.55 7.97 7.70 4aykA19 TRP 103 HA 0.03 0.10 0.56 -0.75 4.62 4.55 4aykA19 TRP 103 HB2 -0.04 -0.03 0.06 -0.04 3.23 3.19 4aykA19 TRP 103 HB3 0.03 -0.05 -0.01 -0.04 3.23 3.15 4aykA19 TRP 103 HD1 -0.07 -0.06 0.05 -0.04 7.22 7.09 4aykA19 TRP 103 HE1 0.13 0.31 0.03 -0.04 10.20 10.63 4aykA19 TRP 103 HE3 0.10 -0.09 -0.26 -0.04 7.59 7.29 4aykA19 TRP 103 HZ2 0.08 0.06 0.09 -0.04 7.44 7.62 4aykA19 TRP 103 HZ3 0.13 -0.00 -0.17 -0.04 7.13 7.05 4aykA19 TRP 103 HH2 0.06 0.00 -0.03 -0.04 7.19 7.18 4aykA19 THR 104 H 0.39 0.26 0.22 -0.55 8.28 8.59 4aykA19 THR 104 HA 0.12 0.20 0.87 -0.75 4.39 4.83 4aykA19 THR 104 HB 0.09 -0.10 0.09 -0.04 4.32 4.36 4aykA19 THR 104 HG23 0.12 0.04 -0.18 -0.04 1.22 1.16 4aykA19 ASN 105 H 0.06 0.21 0.10 -0.55 8.53 8.35 4aykA19 ASN 105 HA 0.04 0.12 0.83 -0.75 4.76 4.99 4aykA19 ASN 105 HB2 0.02 0.02 0.11 -0.04 2.88 2.99 4aykA19 ASN 105 HB3 0.01 0.03 0.22 -0.04 2.79 3.00 4aykA19 ASN 105 HD21 0.01 0.02 -0.01 -0.04 7.03 7.02 4aykA19 ASN 105 HD22 0.02 -0.01 -0.11 -0.04 7.74 7.60 4aykA19 ASN 106 H 0.02 0.11 -0.33 -0.55 8.53 7.78 4aykA19 ASN 106 HA -0.22 0.23 0.65 -0.75 4.76 4.66 4aykA19 ASN 106 HB2 0.07 -0.09 0.14 -0.04 2.88 2.95 4aykA19 ASN 106 HB3 0.01 0.14 -0.06 -0.04 2.79 2.85 4aykA19 ASN 106 HD21 0.04 0.09 -0.07 -0.04 7.03 7.05 4aykA19 ASN 106 HD22 0.05 0.03 -0.03 -0.04 7.74 7.75 4aykA19 PHE 107 H 0.12 0.17 0.07 -0.55 8.34 8.15 4aykA19 PHE 107 HA 0.07 0.16 0.52 -0.75 4.62 4.63 4aykA19 PHE 107 HB2 0.04 -0.03 0.12 -0.04 3.15 3.24 4aykA19 PHE 107 HB3 0.05 0.08 0.19 -0.04 3.06 3.34 4aykA19 PHE 107 HD2 0.04 0.03 0.03 -0.04 7.28 7.34 4aykA19 PHE 107 HE2 0.04 0.03 -0.01 -0.04 7.38 7.40 4aykA19 PHE 107 HZ 0.04 -0.00 -0.01 -0.04 7.32 7.30 4aykA19 ARG 108 H 0.09 0.03 -0.99 -0.55 8.46 7.03 4aykA19 ARG 108 HA 0.10 0.13 0.39 -0.75 4.34 4.20 4aykA19 ARG 108 HB2 0.09 -0.01 -0.02 -0.04 1.90 1.92 4aykA19 ARG 108 HB3 0.07 -0.14 0.15 -0.04 1.80 1.84 4aykA19 ARG 108 HG2 0.07 0.07 -0.02 -0.04 1.67 1.75 4aykA19 ARG 108 HG3 0.08 -0.09 -0.11 -0.04 1.67 1.51 4aykA19 ARG 108 HD2 0.06 -0.08 -0.01 -0.04 3.22 3.16 4aykA19 ARG 108 HD3 0.06 0.04 0.01 -0.04 3.22 3.28 4aykA19 GLU 109 H 0.05 0.07 0.08 -0.55 8.60 8.25 4aykA19 GLU 109 HA -0.06 0.08 0.36 -0.75 4.29 3.92 4aykA19 GLU 109 HB2 0.03 -0.07 0.16 -0.04 2.09 2.17 4aykA19 GLU 109 HB3 -0.37 0.05 -0.01 -0.04 1.99 1.62 4aykA19 GLU 109 HG2 -0.05 0.04 0.05 -0.04 2.34 2.34 4aykA19 GLU 109 HG3 0.01 -0.06 0.10 -0.04 2.34 2.35 4aykA19 TYR 110 H 0.14 0.05 -0.06 -0.55 8.29 7.87 4aykA19 TYR 110 HA 0.01 0.19 0.83 -0.75 4.56 4.83 4aykA19 TYR 110 HB2 -0.12 0.09 0.14 -0.04 3.06 3.13 4aykA19 TYR 110 HB3 -0.09 -0.00 -0.08 -0.04 2.98 2.77 4aykA19 TYR 110 HD2 -0.34 -0.01 -0.00 -0.04 7.15 6.76 4aykA19 TYR 110 HE2 -0.28 0.01 -0.02 -0.04 6.85 6.52 4aykA19 ASN 111 H 0.38 0.24 0.11 -0.55 8.53 8.71 4aykA19 ASN 111 HA 0.21 0.20 0.86 -0.75 4.76 5.28 4aykA19 ASN 111 HB2 0.24 0.02 0.17 -0.04 2.88 3.27 4aykA19 ASN 111 HB3 0.11 -0.17 0.03 -0.04 2.79 2.72 4aykA19 ASN 111 HD21 0.14 -0.05 0.01 -0.04 7.03 7.09 4aykA19 ASN 111 HD22 0.17 0.08 -0.04 -0.04 7.74 7.91 4aykA19 LEU 112 H 0.23 0.47 0.27 -0.55 8.37 8.79 4aykA19 LEU 112 HA -0.19 0.12 0.43 -0.75 4.35 3.95 4aykA19 LEU 112 HB2 0.07 0.02 0.09 -0.04 1.64 1.77 4aykA19 LEU 112 HB3 0.02 -0.01 0.14 -0.04 1.64 1.75 4aykA19 LEU 112 HG -0.21 -0.01 -0.28 -0.04 1.64 1.10 4aykA19 LEU 112 HD13 -0.96 0.00 -0.01 -0.04 0.93 -0.07 4aykA19 LEU 112 HD23 -0.13 0.01 -0.07 -0.04 0.89 0.65 4aykA19 HIS 113 H 0.12 0.15 -0.00 -0.55 8.41 8.14 4aykA19 HIS 113 HA -0.07 0.10 0.35 -0.75 4.63 4.25 4aykA19 HIS 113 HB2 -0.05 0.01 0.10 -0.04 3.26 3.28 4aykA19 HIS 113 HB3 -0.04 -0.01 0.03 -0.04 3.20 3.14 4aykA19 HIS 113 HD2 -0.10 -0.06 0.06 -0.04 6.97 6.83 4aykA19 HIS 113 HE1 -0.12 0.06 -0.13 -0.04 7.75 7.52 4aykA19 ARG 114 H 0.05 0.07 -0.38 -0.55 8.46 7.65 4aykA19 ARG 114 HA -0.17 0.06 0.34 -0.75 4.34 3.82 4aykA19 ARG 114 HB2 0.16 0.07 0.08 -0.04 1.90 2.17 4aykA19 ARG 114 HB3 0.07 0.08 0.01 -0.04 1.80 1.91 4aykA19 ARG 114 HG2 -0.04 -0.12 -0.02 -0.04 1.67 1.45 4aykA19 ARG 114 HG3 0.06 0.05 0.01 -0.04 1.67 1.75 4aykA19 ARG 114 HD2 -0.03 0.06 -0.00 -0.04 3.22 3.20 4aykA19 ARG 114 HD3 -0.14 -0.03 -0.04 -0.04 3.22 2.97 4aykA19 VAL 115 H 0.14 0.31 -0.29 -0.55 8.24 7.85 4aykA19 VAL 115 HA 0.17 0.09 0.45 -0.75 4.13 4.08 4aykA19 VAL 115 HB 0.03 0.10 0.15 -0.04 2.12 2.36 4aykA19 VAL 115 HG13 0.08 -0.00 -0.11 -0.04 0.97 0.89 4aykA19 VAL 115 HG23 0.42 0.04 0.04 -0.04 0.95 1.41 4aykA19 ALA 116 H 0.09 0.50 -0.15 -0.55 8.40 8.29 4aykA19 ALA 116 HA 0.27 0.00 0.34 -0.75 4.34 4.20 4aykA19 ALA 116 HB3 0.01 0.03 0.02 -0.04 1.41 1.43 4aykA19 ALA 117 H 0.03 0.58 -0.29 -0.55 8.40 8.17 4aykA19 ALA 117 HA 0.18 0.01 0.33 -0.75 4.34 4.11 4aykA19 ALA 117 HB3 -0.06 0.03 0.03 -0.04 1.41 1.37 4aykA19 HIS 118 H 0.13 0.38 -0.33 -0.55 8.41 8.05 4aykA19 HIS 118 HA -0.09 0.01 0.38 -0.75 4.63 4.18 4aykA19 HIS 118 HB2 0.03 0.08 0.11 -0.04 3.26 3.44 4aykA19 HIS 118 HB3 0.00 0.05 0.11 -0.04 3.20 3.31 4aykA19 HIS 118 HD2 -0.87 -0.07 -0.16 -0.04 6.97 5.83 4aykA19 HIS 118 HE1 0.31 0.18 -0.27 -0.04 7.75 7.92 4aykA19 GLU 119 H 0.07 0.66 -0.05 -0.55 8.60 8.73 4aykA19 GLU 119 HA 0.02 -0.02 0.34 -0.75 4.29 3.88 4aykA19 GLU 119 HB2 0.06 0.06 0.09 -0.04 2.09 2.26 4aykA19 GLU 119 HB3 -0.07 -0.02 -0.05 -0.04 1.99 1.80 4aykA19 GLU 119 HG2 -0.16 0.14 -0.01 -0.04 2.34 2.27 4aykA19 GLU 119 HG3 -0.89 -0.04 -0.13 -0.04 2.34 1.24 4aykA19 LEU 120 H -0.04 0.59 -0.31 -0.55 8.37 8.07 4aykA19 LEU 120 HA -0.14 0.02 0.36 -0.75 4.35 3.85 4aykA19 LEU 120 HB2 -0.16 0.12 0.05 -0.04 1.64 1.60 4aykA19 LEU 120 HB3 -0.52 -0.03 -0.06 -0.04 1.64 0.99 4aykA19 LEU 120 HG -0.19 0.10 0.02 -0.04 1.64 1.53 4aykA19 LEU 120 HD13 -0.60 -0.03 -0.18 -0.04 0.93 0.09 4aykA19 LEU 120 HD23 -0.43 -0.01 -0.09 -0.04 0.89 0.31 4aykA19 GLY 121 H -0.19 0.37 -0.39 -0.55 8.43 7.68 4aykA19 GLY 121 HA2 -0.55 -0.01 0.37 -0.51 4.01 3.31 4aykA19 GLY 121 HA3 -0.32 0.04 0.30 -0.51 4.01 3.52 4aykA19 HIS 122 H -0.24 0.41 -0.25 -0.55 8.41 7.78 4aykA19 HIS 122 HA -0.05 0.17 0.43 -0.75 4.63 4.43 4aykA19 HIS 122 HB2 -0.02 0.11 0.13 -0.04 3.26 3.44 4aykA19 HIS 122 HB3 -0.02 -0.03 -0.06 -0.04 3.20 3.05 4aykA19 HIS 122 HD2 -0.01 -0.12 -0.05 -0.04 6.97 6.74 4aykA19 HIS 122 HE1 -0.89 -0.08 -0.11 -0.04 7.75 6.62 4aykA19 SER 123 H 0.03 0.38 -0.21 -0.55 8.46 8.12 4aykA19 SER 123 HA 0.20 0.09 0.47 -0.75 4.49 4.50 4aykA19 SER 123 HB2 0.15 -0.03 0.09 -0.04 3.95 4.12 4aykA19 SER 123 HB3 0.09 -0.00 0.10 -0.04 3.93 4.08 4aykA19 LEU 124 H -0.05 0.33 -0.47 -0.55 8.37 7.63 4aykA19 LEU 124 HA 0.18 0.08 0.59 -0.75 4.35 4.45 4aykA19 LEU 124 HB2 -0.26 0.05 0.12 -0.04 1.64 1.51 4aykA19 LEU 124 HB3 -0.08 -0.05 0.12 -0.04 1.64 1.59 4aykA19 LEU 124 HG -0.25 0.15 -0.04 -0.04 1.64 1.46 4aykA19 LEU 124 HD13 -0.92 -0.04 -0.12 -0.04 0.93 -0.20 4aykA19 LEU 124 HD23 0.01 -0.01 -0.06 -0.04 0.89 0.79 4aykA19 GLY 125 H 0.09 0.33 -0.59 -0.55 8.43 7.72 4aykA19 GLY 125 HA2 0.06 0.03 0.27 -0.51 4.01 3.86 4aykA19 GLY 125 HA3 0.06 0.07 0.59 -0.51 4.01 4.22 4aykA19 LEU 126 H -0.02 0.48 -0.04 -0.55 8.37 8.24 4aykA19 LEU 126 HA -0.01 0.03 0.59 -0.75 4.35 4.21 4aykA19 LEU 126 HB2 -0.15 -0.02 0.05 -0.04 1.64 1.47 4aykA19 LEU 126 HB3 -0.06 -0.05 -0.01 -0.04 1.64 1.48 4aykA19 LEU 126 HG -0.14 0.07 -0.10 -0.04 1.64 1.43 4aykA19 LEU 126 HD13 -0.28 -0.04 0.03 -0.04 0.93 0.59 4aykA19 LEU 126 HD23 0.01 0.00 -0.14 -0.04 0.89 0.72 4aykA19 SER 127 H 0.01 0.09 0.14 -0.55 8.46 8.15 4aykA19 SER 127 HA 0.02 0.12 0.55 -0.75 4.49 4.43 4aykA19 SER 127 HB2 0.03 -0.00 0.08 -0.04 3.95 4.02 4aykA19 SER 127 HB3 0.07 -0.09 0.14 -0.04 3.93 4.00 4aykA19 HIS 128 H 0.13 0.06 0.11 -0.55 8.41 8.16 4aykA19 HIS 128 HA 0.08 0.08 0.41 -0.75 4.63 4.44 4aykA19 HIS 128 HB2 0.07 -0.06 0.06 -0.04 3.26 3.29 4aykA19 HIS 128 HB3 0.07 0.09 0.04 -0.04 3.20 3.36 4aykA19 HIS 128 HD2 0.37 0.10 -0.17 -0.04 6.97 7.22 4aykA19 HIS 128 HE1 -0.06 -0.01 -0.01 -0.04 7.75 7.63 4aykA19 SER 129 H 0.10 0.37 0.22 -0.55 8.46 8.60 4aykA19 SER 129 HA 0.03 0.17 0.83 -0.75 4.49 4.77 4aykA19 SER 129 HB2 0.01 0.13 -0.10 -0.04 3.95 3.95 4aykA19 SER 129 HB3 -0.01 0.02 0.03 -0.04 3.93 3.92 4aykA19 THR 130 H -0.01 0.15 0.12 -0.55 8.28 7.99 4aykA19 THR 130 HA -0.07 0.24 0.71 -0.75 4.39 4.51 4aykA19 THR 130 HB -0.03 0.01 0.14 -0.04 4.32 4.39 4aykA19 THR 130 HG23 -0.01 0.02 -0.07 -0.04 1.22 1.12 4aykA19 ASP 131 H -0.04 0.01 -0.24 -0.55 8.40 7.58 4aykA19 ASP 131 HA -0.04 0.10 0.60 -0.75 4.63 4.55 4aykA19 ASP 131 HB2 -0.02 0.04 0.07 -0.04 2.71 2.77 4aykA19 ASP 131 HB3 -0.03 -0.04 0.05 -0.04 2.70 2.64 4aykA19 ILE 132 H -0.04 0.16 0.19 -0.55 8.25 8.01 4aykA19 ILE 132 HA -0.13 0.17 0.36 -0.75 4.18 3.83 4aykA19 ILE 132 HB 0.01 -0.09 0.12 -0.04 1.89 1.89 4aykA19 ILE 132 HG12 -0.02 0.06 0.05 -0.04 1.49 1.54 4aykA19 ILE 132 HG13 -0.03 0.01 0.13 -0.04 1.21 1.28 4aykA19 ILE 132 HG23 0.07 0.02 -0.07 -0.04 0.93 0.90 4aykA19 ILE 132 HD13 0.03 -0.00 0.04 -0.04 0.88 0.90 4aykA19 GLY 133 H -0.01 -0.00 -0.18 -0.55 8.43 7.69 4aykA19 GLY 133 HA2 0.01 0.17 0.44 -0.51 4.01 4.12 4aykA19 GLY 133 HA3 -0.00 -0.06 0.27 -0.51 4.01 3.71 4aykA19 ALA 134 H -0.03 0.34 -0.84 -0.55 8.40 7.32 4aykA19 ALA 134 HA -0.02 -0.07 0.58 -0.75 4.34 4.08 4aykA19 ALA 134 HB3 -0.03 0.05 -0.02 -0.04 1.41 1.37 4aykA19 LEU 135 H -0.03 0.04 0.17 -0.55 8.37 8.00 4aykA19 LEU 135 HA -0.00 0.13 0.40 -0.75 4.35 4.12 4aykA19 LEU 135 HB2 -0.04 -0.05 0.07 -0.04 1.64 1.58 4aykA19 LEU 135 HB3 -0.03 0.04 0.02 -0.04 1.64 1.62 4aykA19 LEU 135 HG -0.06 -0.01 0.12 -0.04 1.64 1.65 4aykA19 LEU 135 HD13 -0.14 -0.00 -0.06 -0.04 0.93 0.68 4aykA19 LEU 135 HD23 -0.06 0.00 0.03 -0.04 0.89 0.82 4aykA19 MET 136 H -0.08 -0.08 -0.37 -0.55 8.47 7.40 4aykA19 MET 136 HA -0.64 0.13 0.39 -0.75 4.52 3.64 4aykA19 MET 136 HB2 -0.07 -0.12 0.14 -0.04 2.15 2.05 4aykA19 MET 136 HB3 -0.22 0.05 0.07 -0.04 2.03 1.89 4aykA19 MET 136 HG2 -0.14 -0.20 -0.00 -0.04 2.63 2.24 4aykA19 MET 136 HG3 -0.18 0.15 -0.06 -0.04 2.56 2.43 4aykA19 MET 136 HE3 -0.59 0.03 -0.17 -0.04 2.10 1.33 4aykA19 TYR 137 H 0.23 0.69 -0.10 -0.55 8.29 8.56 4aykA19 TYR 137 HA 0.04 0.08 0.39 -0.75 4.56 4.32 4aykA19 TYR 137 HB2 -0.04 0.03 0.06 -0.04 3.06 3.07 4aykA19 TYR 137 HB3 0.03 0.07 0.06 -0.04 2.98 3.10 4aykA19 TYR 137 HD2 -0.07 -0.03 -0.13 -0.04 7.15 6.87 4aykA19 TYR 137 HE2 -0.10 -0.07 -0.03 -0.04 6.85 6.60 4aykA19 PRO 138 HA 0.06 0.02 0.32 -0.51 4.44 4.33 4aykA19 PRO 138 HB2 0.08 -0.06 0.10 -0.04 2.28 2.36 4aykA19 PRO 138 HB3 -0.03 -0.00 0.09 -0.04 2.02 2.04 4aykA19 PRO 138 HG2 -0.11 -0.02 0.09 -0.04 2.03 1.94 4aykA19 PRO 138 HG3 -0.06 0.05 0.10 -0.04 2.03 2.07 4aykA19 PRO 138 HD2 -0.72 0.04 0.20 -0.04 3.68 3.16 4aykA19 PRO 138 HD3 -0.13 0.36 0.30 -0.04 3.65 4.13 4aykA19 SER 139 H 0.44 0.04 -0.10 -0.55 8.46 8.29 4aykA19 SER 139 HA 0.13 0.15 0.75 -0.75 4.49 4.77 4aykA19 SER 139 HB2 0.11 -0.02 0.01 -0.04 3.95 4.01 4aykA19 SER 139 HB3 0.17 -0.02 -0.01 -0.04 3.93 4.03 4aykA19 TYR 140 H 0.16 0.08 0.14 -0.55 8.29 8.11 4aykA19 TYR 140 HA -0.08 0.14 0.63 -0.75 4.56 4.50 4aykA19 TYR 140 HB2 0.06 -0.01 0.10 -0.04 3.06 3.17 4aykA19 TYR 140 HB3 0.01 -0.03 0.13 -0.04 2.98 3.05 4aykA19 TYR 140 HD2 0.01 -0.03 -0.12 -0.04 7.15 6.97 4aykA19 TYR 140 HE2 -0.03 -0.05 0.01 -0.04 6.85 6.74 4aykA19 THR 141 H -1.06 0.23 0.16 -0.55 8.28 7.05 4aykA19 THR 141 HA -0.27 0.10 0.57 -0.75 4.39 4.04 4aykA19 THR 141 HB -0.46 -0.14 0.14 -0.04 4.32 3.82 4aykA19 THR 141 HG23 -0.38 0.00 -0.29 -0.04 1.22 0.50 4aykA19 PHE 142 H -0.04 0.08 0.12 -0.55 8.34 7.95 4aykA19 PHE 142 HA -0.13 0.04 0.47 -0.75 4.62 4.25 4aykA19 PHE 142 HB2 -0.05 0.07 0.07 -0.04 3.15 3.20 4aykA19 PHE 142 HB3 -0.07 -0.03 0.14 -0.04 3.06 3.06 4aykA19 PHE 142 HD2 -0.06 0.06 -0.14 -0.04 7.28 7.10 4aykA19 PHE 142 HE2 -0.00 -0.02 -0.05 -0.04 7.38 7.27 4aykA19 PHE 142 HZ 0.03 -0.02 -0.02 -0.04 7.32 7.26 4aykA19 SER 143 H 0.01 0.10 0.24 -0.55 8.46 8.26 4aykA19 SER 143 HA -0.20 0.13 0.68 -0.75 4.49 4.35 4aykA19 SER 143 HB2 -0.00 -0.03 0.03 -0.04 3.95 3.90 4aykA19 SER 143 HB3 -0.08 0.02 0.10 -0.04 3.93 3.92 4aykA19 GLY 144 H -0.00 0.12 0.03 -0.55 8.43 8.03 4aykA19 GLY 144 HA2 0.11 0.17 0.73 -0.51 4.01 4.52 4aykA19 GLY 144 HA3 0.07 -0.04 0.37 -0.51 4.01 3.90 4aykA19 ASP 145 H 0.04 0.09 0.13 -0.55 8.40 8.11 4aykA19 ASP 145 HA 0.10 0.13 0.60 -0.75 4.63 4.70 4aykA19 ASP 145 HB2 0.03 0.03 -0.00 -0.04 2.71 2.73 4aykA19 ASP 145 HB3 0.03 0.01 0.05 -0.04 2.70 2.74 4aykA19 VAL 146 H 0.09 0.13 0.07 -0.55 8.24 7.98 4aykA19 VAL 146 HA -0.04 0.11 0.55 -0.75 4.13 4.00 4aykA19 VAL 146 HB 0.06 -0.01 0.19 -0.04 2.12 2.32 4aykA19 VAL 146 HG13 -0.04 -0.00 -0.10 -0.04 0.97 0.79 4aykA19 VAL 146 HG23 0.04 -0.00 -0.05 -0.04 0.95 0.90 4aykA19 GLN 147 H -0.07 0.41 0.14 -0.55 8.47 8.41 4aykA19 GLN 147 HA -0.11 0.12 0.64 -0.75 4.36 4.26 4aykA19 GLN 147 HB2 -0.04 -0.04 -0.16 -0.04 2.15 1.87 4aykA19 GLN 147 HB3 -0.06 0.07 -0.00 -0.04 2.02 1.98 4aykA19 GLN 147 HG2 -0.04 0.07 0.03 -0.04 2.40 2.42 4aykA19 GLN 147 HG3 -0.01 -0.10 -0.72 -0.04 2.39 1.52 4aykA19 GLN 147 HE21 -0.01 -0.02 -0.04 -0.04 6.97 6.87 4aykA19 GLN 147 HE22 -0.00 0.03 -0.04 -0.04 7.69 7.63 4aykA19 LEU 148 H -0.19 0.15 0.10 -0.55 8.37 7.89 4aykA19 LEU 148 HA -0.25 0.03 0.56 -0.75 4.35 3.94 4aykA19 LEU 148 HB2 -0.23 0.03 0.06 -0.04 1.64 1.46 4aykA19 LEU 148 HB3 -0.30 -0.01 0.02 -0.04 1.64 1.30 4aykA19 LEU 148 HG -0.50 -0.06 -0.02 -0.04 1.64 1.02 4aykA19 LEU 148 HD13 -0.74 0.02 -0.19 -0.04 0.93 -0.03 4aykA19 LEU 148 HD23 -1.20 -0.01 -0.09 -0.04 0.89 -0.45 4aykA19 ALA 149 H -0.08 0.04 0.22 -0.55 8.40 8.03 4aykA19 ALA 149 HA -0.04 0.24 0.68 -0.75 4.34 4.46 4aykA19 ALA 149 HB3 -0.02 0.05 0.09 -0.04 1.41 1.49 4aykA19 GLN 150 H -0.01 0.21 0.15 -0.55 8.47 8.27 4aykA19 GLN 150 HA 0.00 0.15 0.40 -0.75 4.36 4.16 4aykA19 GLN 150 HB2 0.00 0.07 0.14 -0.04 2.15 2.32 4aykA19 GLN 150 HB3 0.00 -0.05 0.11 -0.04 2.02 2.04 4aykA19 GLN 150 HG2 0.01 -0.01 -0.15 -0.04 2.40 2.22 4aykA19 GLN 150 HG3 0.01 0.05 0.05 -0.04 2.39 2.47 4aykA19 GLN 150 HE21 0.01 0.03 -0.00 -0.04 6.97 6.97 4aykA19 GLN 150 HE22 0.01 0.02 -0.01 -0.04 7.69 7.67 4aykA19 ASP 151 H 0.01 0.05 -0.17 -0.55 8.40 7.74 4aykA19 ASP 151 HA 0.02 0.13 0.36 -0.75 4.63 4.38 4aykA19 ASP 151 HB2 0.01 -0.01 0.07 -0.04 2.71 2.74 4aykA19 ASP 151 HB3 0.01 -0.07 0.01 -0.04 2.70 2.61 4aykA19 ASP 152 H 0.03 -0.01 -0.36 -0.55 8.40 7.52 4aykA19 ASP 152 HA 0.12 0.13 0.50 -0.75 4.63 4.63 4aykA19 ASP 152 HB2 0.05 -0.05 0.16 -0.04 2.71 2.83 4aykA19 ASP 152 HB3 0.36 0.11 0.02 -0.04 2.70 3.15 4aykA19 ILE 153 H 0.05 0.50 -0.09 -0.55 8.25 8.15 4aykA19 ILE 153 HA 0.14 0.09 0.42 -0.75 4.18 4.08 4aykA19 ILE 153 HB 0.03 -0.05 0.16 -0.04 1.89 1.99 4aykA19 ILE 153 HG12 -0.03 0.06 -0.01 -0.04 1.49 1.47 4aykA19 ILE 153 HG13 -0.04 -0.02 -0.08 -0.04 1.21 1.03 4aykA19 ILE 153 HG23 0.04 0.02 -0.07 -0.04 0.93 0.88 4aykA19 ILE 153 HD13 -0.03 -0.02 -0.16 -0.04 0.88 0.62 4aykA19 ASP 154 H 0.05 0.62 -0.03 -0.55 8.40 8.49 4aykA19 ASP 154 HA 0.06 0.04 0.36 -0.75 4.63 4.34 4aykA19 ASP 154 HB2 0.04 0.04 0.10 -0.04 2.71 2.85 4aykA19 ASP 154 HB3 0.04 -0.01 -0.01 -0.04 2.70 2.68 4aykA19 GLY 155 H 0.07 0.31 -0.39 -0.55 8.43 7.87 4aykA19 GLY 155 HA2 0.05 0.01 0.41 -0.51 4.01 3.97 4aykA19 GLY 155 HA3 0.07 0.05 0.33 -0.51 4.01 3.95 4aykA19 ILE 156 H 0.15 0.50 0.03 -0.55 8.25 8.38 4aykA19 ILE 156 HA 0.14 0.05 0.41 -0.75 4.18 4.03 4aykA19 ILE 156 HB 0.17 -0.04 0.14 -0.04 1.89 2.12 4aykA19 ILE 156 HG12 0.19 -0.01 -0.02 -0.04 1.49 1.61 4aykA19 ILE 156 HG13 0.21 -0.00 -0.04 -0.04 1.21 1.33 4aykA19 ILE 156 HG23 0.29 0.04 0.04 -0.04 0.93 1.27 4aykA19 ILE 156 HD13 0.07 -0.01 0.04 -0.04 0.88 0.94 4aykA19 GLN 157 H 0.14 0.50 -0.25 -0.55 8.47 8.31 4aykA19 GLN 157 HA 0.15 0.10 0.52 -0.75 4.36 4.38 4aykA19 GLN 157 HB2 0.08 0.00 0.10 -0.04 2.15 2.30 4aykA19 GLN 157 HB3 0.08 -0.15 -0.21 -0.04 2.02 1.70 4aykA19 GLN 157 HG2 0.10 0.19 0.22 -0.04 2.40 2.87 4aykA19 GLN 157 HG3 0.12 0.03 0.14 -0.04 2.39 2.65 4aykA19 GLN 157 HE21 0.07 0.50 0.25 -0.04 6.97 7.75 4aykA19 GLN 157 HE22 0.04 -0.13 0.06 -0.04 7.69 7.62 4aykA19 ALA 158 H 0.08 0.57 -0.26 -0.55 8.40 8.25 4aykA19 ALA 158 HA 0.04 -0.08 0.32 -0.75 4.34 3.87 4aykA19 ALA 158 HB3 0.03 -0.02 0.12 -0.04 1.41 1.50 4aykA19 ILE 159 H 0.07 0.44 -0.19 -0.55 8.25 8.02 4aykA19 ILE 159 HA -0.07 -0.05 0.40 -0.75 4.18 3.71 4aykA19 ILE 159 HB 0.11 0.10 0.19 -0.04 1.89 2.26 4aykA19 ILE 159 HG12 -0.02 -0.07 0.05 -0.04 1.49 1.40 4aykA19 ILE 159 HG13 0.03 0.07 0.08 -0.04 1.21 1.35 4aykA19 ILE 159 HG23 -0.38 -0.01 -0.05 -0.04 0.93 0.44 4aykA19 ILE 159 HD13 0.06 -0.02 -0.02 -0.04 0.88 0.86 4aykA19 TYR 160 H 0.23 0.37 -0.12 -0.55 8.29 8.21 4aykA19 TYR 160 HA 0.03 0.08 0.77 -0.75 4.56 4.68 4aykA19 TYR 160 HB2 0.05 0.03 0.24 -0.04 3.06 3.34 4aykA19 TYR 160 HB3 0.03 -0.07 0.04 -0.04 2.98 2.94 4aykA19 TYR 160 HD2 0.04 0.05 0.03 -0.04 7.15 7.23 4aykA19 TYR 160 HE2 0.06 0.03 -0.04 -0.04 6.85 6.85 4aykA19 GLY 161 H 0.21 0.11 0.32 -0.55 8.43 8.53 4aykA19 GLY 161 HA2 0.07 0.05 0.34 -0.51 4.01 3.96 4aykA19 GLY 161 HA3 0.08 0.01 0.55 -0.51 4.01 4.14 4aykA19 ARG 162 H 0.05 0.08 0.17 -0.55 8.46 8.22 4aykA19 ARG 162 HA 0.06 0.19 0.74 -0.75 4.34 4.57 4aykA19 ARG 162 HB2 0.04 -0.04 0.09 -0.04 1.90 1.95 4aykA19 ARG 162 HB3 0.04 0.01 -0.05 -0.04 1.80 1.75 4aykA19 ARG 162 HG2 0.05 0.04 -0.02 -0.04 1.67 1.70 4aykA19 ARG 162 HG3 0.05 0.01 -0.05 -0.04 1.67 1.63 4aykA19 ARG 162 HD2 0.03 -0.01 -0.01 -0.04 3.22 3.19 4aykA19 ARG 162 HD3 0.03 -0.01 -0.03 -0.04 3.22 3.17 4aykA19 SER 163 H 0.05 0.23 0.08 -0.55 8.46 8.27 4aykA19 SER 163 HA 0.04 0.11 0.44 -0.75 4.49 4.32 4aykA19 SER 163 HB2 0.04 -0.02 0.08 -0.04 3.95 4.01 4aykA19 SER 163 HB3 0.03 0.00 -0.04 -0.04 3.93 3.88 4aykA19 GLN 164 H 0.03 0.54 0.15 -0.55 8.47 8.64 4aykA19 GLN 164 HA 0.02 0.07 0.73 -0.75 4.36 4.43 4aykA19 GLN 164 HB2 0.03 0.05 0.14 -0.04 2.15 2.32 4aykA19 GLN 164 HB3 0.02 -0.04 -0.01 -0.04 2.02 1.95 4aykA19 GLN 164 HG2 0.03 -0.05 -0.36 -0.04 2.40 1.98 4aykA19 GLN 164 HG3 0.02 -0.02 -0.04 -0.04 2.39 2.32 4aykA19 GLN 164 HE21 0.03 -0.03 -0.24 -0.04 6.97 6.69 4aykA19 GLN 164 HE22 0.02 -0.02 -0.07 -0.04 7.69 7.57 4aykA19 ASN 165 H 0.02 0.15 -0.02 -0.55 8.53 8.14 4aykA19 ASN 165 HA 0.02 0.14 0.59 -0.75 4.76 4.75 4aykA19 ASN 165 HB2 0.02 0.02 0.03 -0.04 2.88 2.91 4aykA19 ASN 165 HB3 0.02 -0.06 0.12 -0.04 2.79 2.82 4aykA19 ASN 165 HD21 0.03 0.02 -0.18 -0.04 7.03 6.86 4aykA19 ASN 165 HD22 0.02 -0.00 -0.25 -0.04 7.74 7.48 4aykA19 PRO 166 HA 0.01 0.14 0.49 -0.51 4.44 4.57 4aykA19 PRO 166 HB2 0.01 0.01 0.20 -0.04 2.28 2.46 4aykA19 PRO 166 HB3 0.01 0.02 0.08 -0.04 2.02 2.09 4aykA19 PRO 166 HG2 0.01 0.03 0.01 -0.04 2.03 2.05 4aykA19 PRO 166 HG3 0.01 0.03 0.02 -0.04 2.03 2.05 4aykA19 PRO 166 HD2 0.01 0.15 -0.03 -0.04 3.68 3.77 4aykA19 PRO 166 HD3 0.02 0.07 -0.16 -0.04 3.65 3.53 4aykA19 VAL 167 H 0.01 0.47 -0.48 -0.55 8.24 7.70 4aykA19 VAL 167 HA 0.01 0.06 0.62 -0.75 4.13 4.06 4aykA19 VAL 167 HB 0.01 0.03 0.07 -0.04 2.12 2.19 4aykA19 VAL 167 HG13 0.01 -0.01 -0.08 -0.04 0.97 0.84 4aykA19 VAL 167 HG23 0.01 0.01 -0.13 -0.04 0.95 0.80 4aykA19 GLN 168 H 0.01 0.16 0.04 -0.55 8.47 8.13 4aykA19 GLN 168 HA 0.01 0.20 0.82 -0.75 4.36 4.63 4aykA19 GLN 168 HB2 0.01 -0.01 0.17 -0.04 2.15 2.28 4aykA19 GLN 168 HB3 0.01 -0.03 0.09 -0.04 2.02 2.04 4aykA19 GLN 168 HG2 0.01 0.05 -0.14 -0.04 2.40 2.27 4aykA19 GLN 168 HG3 0.01 0.03 -0.54 -0.04 2.39 1.85 4aykA19 GLN 168 HE21 0.01 0.00 -0.03 -0.04 6.97 6.91 4aykA19 GLN 168 HE22 0.01 -0.03 -0.02 -0.04 7.69 7.61 4aykA19 PRO 169 HA 0.00 0.08 0.19 -0.51 4.44 4.20 4aykA19 PRO 169 HB2 0.00 0.02 0.04 -0.04 2.28 2.31 4aykA19 PRO 169 HB3 0.00 0.02 0.04 -0.04 2.02 2.04 4aykA19 PRO 169 HG2 0.00 0.05 0.01 -0.04 2.03 2.04 4aykA19 PRO 169 HG3 0.01 0.03 -0.04 -0.04 2.03 1.99 4aykA19 PRO 169 HD2 0.01 0.15 0.05 -0.04 3.68 3.84 4aykA19 PRO 169 HD3 0.01 0.12 -0.53 -0.04 3.65 3.21