============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 30 rings ring int. center anis. iso. PHE 3 1.000 41.685 21.681 -30.749 -99.200 -91.000 TRP 12 1.040 30.005 13.587 -19.748 -99.200 -91.000 TRP6 12 1.020 32.069 14.577 -19.228 -99.200 -91.000 HIS 13 0.900 30.630 5.578 -16.887 -99.200 -91.000 HIS 15 0.900 33.888 6.284 -10.886 -99.200 -91.000 TYR 17 0.840 37.641 9.268 -5.885 -99.200 -91.000 PHE 18 1.000 32.082 6.450 0.589 -99.200 -91.000 TRP 27 1.040 23.010 6.540 3.237 -99.200 -91.000 TRP6 27 1.020 23.326 4.437 2.229 -99.200 -91.000 HIS 36 0.900 17.347 17.172 -8.285 -99.200 -91.000 TRP 37 1.040 18.900 13.910 -12.110 -99.200 -91.000 TRP6 37 1.020 20.192 14.999 -10.484 -99.200 -91.000 PHE 46 1.000 28.062 4.458 0.725 -99.200 -91.000 HIS 47 0.900 31.944 -0.735 -5.085 -99.200 -91.000 HIS 54 0.900 37.510 5.114 -9.197 -99.200 -91.000 TRP 56 1.040 36.733 3.185 1.915 -99.200 -91.000 TRP6 56 1.020 35.602 3.253 3.981 -99.200 -91.000 TYR 58 0.840 28.116 7.776 -3.893 -99.200 -91.000 PHE 62 1.000 26.843 12.440 -15.527 -99.200 -91.000 PHE 67 1.000 29.391 17.715 -18.229 -99.200 -91.000 TRP 73 1.040 21.241 18.795 -7.288 -99.200 -91.000 TRP6 73 1.020 22.044 16.897 -6.143 -99.200 -91.000 HIS 78 0.900 31.946 19.431 -3.861 -99.200 -91.000 PHE 84 1.000 37.940 9.953 -12.453 -99.200 -91.000 HIS 86 0.900 35.696 8.180 -16.858 -99.200 -91.000 HIS 96 0.900 39.028 5.803 -16.181 -99.200 -91.000 TRP 102 1.040 40.143 15.097 -10.657 -99.200 -91.000 TRP6 102 1.020 39.880 13.196 -9.270 -99.200 -91.000 HIS 105 0.900 40.282 19.667 -2.302 -99.200 -91.000 HIS 107 0.900 41.615 12.679 -4.140 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2p8iC1 GLY 0 HA2 0.03 -0.02 0.03 -0.51 4.01 3.54 2p8iC1 GLY 0 HA3 0.01 -0.02 0.05 -0.51 4.01 3.54 2p8iC1 THR 2 HA 0.09 -0.12 0.21 -0.75 4.39 3.81 2p8iC1 THR 2 HB -0.00 -0.04 0.09 -0.04 4.32 4.32 2p8iC1 THR 2 HG23 0.04 0.04 -0.13 -0.04 1.22 1.13 2p8iC1 PHE 3 H 0.34 0.04 0.11 -0.55 8.34 8.27 2p8iC1 PHE 3 HA 0.00 0.06 0.52 -0.75 4.62 4.45 2p8iC1 PHE 3 HB2 0.00 -0.03 0.14 -0.04 3.15 3.22 2p8iC1 PHE 3 HB3 0.00 0.00 0.02 -0.04 3.06 3.04 2p8iC1 PHE 3 HD2 0.01 -0.01 0.05 -0.04 7.28 7.29 2p8iC1 PHE 3 HE2 0.01 0.01 0.01 -0.04 7.38 7.37 2p8iC1 PHE 3 HZ 0.01 -0.00 0.00 -0.04 7.32 7.30 2p8iC1 ARG 4 H 0.04 0.18 0.22 -0.55 8.46 8.34 2p8iC1 ARG 4 HA 0.04 0.16 0.91 -0.75 4.34 4.70 2p8iC1 ARG 4 HB2 -0.02 0.00 0.06 -0.04 1.90 1.90 2p8iC1 ARG 4 HB3 -0.02 0.00 0.04 -0.04 1.80 1.79 2p8iC1 ARG 4 HG2 -0.01 -0.02 -0.01 -0.04 1.67 1.59 2p8iC1 ARG 4 HG3 -0.02 0.22 -0.24 -0.04 1.67 1.59 2p8iC1 ARG 4 HD2 -0.05 -0.05 -0.02 -0.04 3.22 3.06 2p8iC1 ARG 4 HD3 -0.04 0.01 -0.03 -0.04 3.22 3.13 2p8iC1 ASP 5 H 0.02 0.15 0.15 -0.55 8.40 8.18 2p8iC1 ASP 5 HA 0.03 0.00 0.71 -0.75 4.63 4.62 2p8iC1 ASP 5 HB2 0.01 0.00 0.09 -0.04 2.71 2.77 2p8iC1 ASP 5 HB3 0.01 0.00 0.09 -0.04 2.70 2.76 2p8iC1 THR 6 H 0.01 0.22 0.16 -0.55 8.28 8.13 2p8iC1 THR 6 HA -0.03 0.15 0.34 -0.75 4.39 4.10 2p8iC1 THR 6 HB 0.01 0.03 0.13 -0.04 4.32 4.45 2p8iC1 THR 6 HG23 0.02 0.02 0.05 -0.04 1.22 1.28 2p8iC1 SER 7 H -0.01 -0.01 -0.41 -0.55 8.46 7.48 2p8iC1 SER 7 HA -0.02 0.14 0.46 -0.75 4.49 4.32 2p8iC1 SER 7 HB2 -0.01 0.07 0.07 -0.04 3.95 4.03 2p8iC1 SER 7 HB3 -0.00 -0.02 0.07 -0.04 3.93 3.93 2p8iC1 ALA 8 H -0.04 0.40 -0.34 -0.55 8.40 7.87 2p8iC1 ALA 8 HA -0.05 0.08 0.46 -0.75 4.34 4.07 2p8iC1 ALA 8 HB3 -0.06 -0.01 0.06 -0.04 1.41 1.37 2p8iC1 ILE 9 H -0.10 0.41 -0.43 -0.55 8.25 7.58 2p8iC1 ILE 9 HA -0.24 0.08 0.61 -0.75 4.18 3.87 2p8iC1 ILE 9 HB -0.17 0.11 0.16 -0.04 1.89 1.95 2p8iC1 ILE 9 HG12 -0.42 -0.01 -0.09 -0.04 1.49 0.93 2p8iC1 ILE 9 HG13 -0.19 -0.06 -0.06 -0.04 1.21 0.87 2p8iC1 ILE 9 HG23 -0.72 -0.06 -0.18 -0.04 0.93 -0.07 2p8iC1 ILE 9 HD13 -0.25 -0.01 -0.00 -0.04 0.88 0.58 2p8iC1 ALA 10 H -0.16 0.62 0.43 -0.55 8.40 8.75 2p8iC1 ALA 10 HA -0.07 0.10 0.51 -0.75 4.34 4.12 2p8iC1 ALA 10 HB3 -0.06 -0.01 0.11 -0.04 1.41 1.40 2p8iC1 SER 11 H -0.23 0.30 0.25 -0.55 8.46 8.24 2p8iC1 SER 11 HA -0.10 0.03 0.69 -0.75 4.49 4.36 2p8iC1 SER 11 HB2 -0.18 0.10 0.16 -0.04 3.95 3.98 2p8iC1 SER 11 HB3 -0.07 0.10 -0.12 -0.04 3.93 3.80 2p8iC1 TRP 12 H -0.26 0.67 0.34 -0.55 7.97 8.17 2p8iC1 TRP 12 HA -0.39 0.21 1.00 -0.75 4.62 4.68 2p8iC1 TRP 12 HB2 -1.61 -0.04 -0.06 -0.04 3.23 1.48 2p8iC1 TRP 12 HB3 -0.80 0.05 -0.13 -0.04 3.23 2.31 2p8iC1 TRP 12 HD1 -0.20 -0.09 -0.39 -0.04 7.22 6.49 2p8iC1 TRP 12 HE1 -0.42 -0.02 -0.06 -0.04 10.20 9.66 2p8iC1 TRP 12 HE3 -0.15 0.04 -0.28 -0.04 7.59 7.16 2p8iC1 TRP 12 HZ2 -0.58 -0.02 -0.05 -0.04 7.44 6.75 2p8iC1 TRP 12 HZ3 -0.01 0.11 -0.21 -0.04 7.13 6.97 2p8iC1 TRP 12 HH2 -0.11 0.06 -0.07 -0.04 7.19 7.02 2p8iC1 HIS 13 H -0.31 0.67 0.33 -0.55 8.41 8.55 2p8iC1 HIS 13 HA -0.25 0.29 1.16 -0.75 4.63 5.08 2p8iC1 HIS 13 HB2 -0.74 0.02 0.07 -0.04 3.26 2.57 2p8iC1 HIS 13 HB3 -0.18 0.04 -0.03 -0.04 3.20 2.99 2p8iC1 HIS 13 HD2 -0.31 -0.08 -0.51 -0.04 6.97 6.03 2p8iC1 HIS 13 HE1 0.01 -0.01 -0.08 -0.04 7.75 7.63 2p8iC1 ALA 14 H -0.10 0.74 0.42 -0.55 8.40 8.91 2p8iC1 ALA 14 HA -0.16 0.38 1.18 -0.75 4.34 4.97 2p8iC1 ALA 14 HB3 0.01 -0.03 -0.02 -0.04 1.41 1.33 2p8iC1 HIS 15 H -0.08 0.71 0.32 -0.55 8.41 8.82 2p8iC1 HIS 15 HA -0.03 0.29 0.95 -0.75 4.63 5.09 2p8iC1 HIS 15 HB2 0.06 -0.04 0.13 -0.04 3.26 3.37 2p8iC1 HIS 15 HB3 -0.02 0.02 -0.06 -0.04 3.20 3.10 2p8iC1 HIS 15 HD2 0.00 -0.01 -0.22 -0.04 6.97 6.70 2p8iC1 HIS 15 HE1 0.41 -0.03 -0.17 -0.04 7.75 7.91 2p8iC1 VAL 16 H -0.27 0.53 0.30 -0.55 8.24 8.25 2p8iC1 VAL 16 HA -0.06 0.14 0.86 -0.75 4.13 4.31 2p8iC1 VAL 16 HB -1.29 -0.08 0.17 -0.04 2.12 0.88 2p8iC1 VAL 16 HG13 0.05 0.02 -0.14 -0.04 0.97 0.87 2p8iC1 VAL 16 HG23 -0.14 -0.00 -0.06 -0.04 0.95 0.71 2p8iC1 TYR 17 H 0.19 0.65 0.39 -0.55 8.29 8.96 2p8iC1 TYR 17 HA 0.12 0.36 0.89 -0.75 4.56 5.17 2p8iC1 TYR 17 HB2 0.09 0.03 0.18 -0.04 3.06 3.31 2p8iC1 TYR 17 HB3 -0.01 0.00 0.04 -0.04 2.98 2.97 2p8iC1 TYR 17 HD2 -0.19 -0.01 -0.26 -0.04 7.15 6.65 2p8iC1 TYR 17 HE2 0.02 -0.04 -0.07 -0.04 6.85 6.72 2p8iC1 PHE 18 H 0.00 0.79 0.29 -0.55 8.34 8.87 2p8iC1 PHE 18 HA 0.11 0.03 0.47 -0.75 4.62 4.48 2p8iC1 PHE 18 HB2 0.20 -0.17 -0.02 -0.04 3.15 3.12 2p8iC1 PHE 18 HB3 0.22 0.13 -0.32 -0.04 3.06 3.06 2p8iC1 PHE 18 HD2 0.26 0.07 -0.34 -0.04 7.28 7.23 2p8iC1 PHE 18 HE2 0.18 -0.06 -0.32 -0.04 7.38 7.15 2p8iC1 PHE 18 HZ -1.01 -0.05 -0.44 -0.04 7.32 5.78 2p8iC1 ASP 19 H 0.20 0.05 0.10 -0.55 8.40 8.21 2p8iC1 ASP 19 HA -1.17 0.28 0.49 -0.75 4.63 3.47 2p8iC1 ASP 19 HB2 -0.72 -0.07 0.22 -0.04 2.71 2.09 2p8iC1 ASP 19 HB3 -0.52 0.29 -0.06 -0.04 2.70 2.37 2p8iC1 ALA 20 H -0.76 0.27 0.16 -0.55 8.40 7.52 2p8iC1 ALA 20 HA 0.28 0.12 0.43 -0.75 4.34 4.41 2p8iC1 ALA 20 HB3 0.04 0.05 0.14 -0.04 1.41 1.60 2p8iC1 SER 21 H -0.08 0.10 -0.17 -0.55 8.46 7.76 2p8iC1 SER 21 HA 0.04 0.00 0.38 -0.75 4.49 4.16 2p8iC1 SER 21 HB2 0.01 0.00 0.09 -0.04 3.95 4.01 2p8iC1 SER 21 HB3 -0.02 0.00 0.08 -0.04 3.93 3.95 2p8iC1 SER 22 H 0.12 0.26 -0.40 -0.55 8.46 7.89 2p8iC1 SER 22 HA 0.13 0.19 0.86 -0.75 4.49 4.92 2p8iC1 SER 22 HB2 0.19 0.03 0.17 -0.04 3.95 4.29 2p8iC1 SER 22 HB3 0.12 0.07 -0.05 -0.04 3.93 4.03 2p8iC1 ARG 23 H 0.25 0.37 -0.19 -0.55 8.46 8.34 2p8iC1 ARG 23 HA 0.45 0.08 0.22 -0.75 4.34 4.34 2p8iC1 ARG 23 HB2 0.51 0.06 0.10 -0.04 1.90 2.52 2p8iC1 ARG 23 HB3 0.26 0.03 0.13 -0.04 1.80 2.17 2p8iC1 ARG 23 HG2 0.25 -0.04 -0.28 -0.04 1.67 1.56 2p8iC1 ARG 23 HG3 0.63 0.02 -0.05 -0.04 1.67 2.22 2p8iC1 ARG 23 HD2 0.15 0.00 -0.03 -0.04 3.22 3.30 2p8iC1 ARG 23 HD3 0.11 0.01 -0.05 -0.04 3.22 3.24 2p8iC1 ASP 24 H 0.16 0.16 -0.14 -0.55 8.40 8.03 2p8iC1 ASP 24 HA 0.14 0.09 0.42 -0.75 4.63 4.53 2p8iC1 ASP 24 HB2 0.09 0.01 0.07 -0.04 2.71 2.83 2p8iC1 ASP 24 HB3 0.09 0.04 0.00 -0.04 2.70 2.79 2p8iC1 ALA 25 H 0.14 0.11 -0.23 -0.55 8.40 7.88 2p8iC1 ALA 25 HA 0.11 0.05 0.41 -0.75 4.34 4.16 2p8iC1 ALA 25 HB3 0.10 0.04 0.08 -0.04 1.41 1.59 2p8iC1 ALA 26 H 0.19 0.49 -0.18 -0.55 8.40 8.35 2p8iC1 ALA 26 HA 0.23 0.08 0.39 -0.75 4.34 4.29 2p8iC1 ALA 26 HB3 -0.00 0.03 -0.01 -0.04 1.41 1.38 2p8iC1 TRP 27 H 0.33 0.57 -0.13 -0.55 7.97 8.19 2p8iC1 TRP 27 HA -0.29 0.01 0.46 -0.75 4.62 4.05 2p8iC1 TRP 27 HB2 -0.24 0.05 0.10 -0.04 3.23 3.09 2p8iC1 TRP 27 HB3 -0.08 0.08 0.16 -0.04 3.23 3.35 2p8iC1 TRP 27 HD1 -0.09 0.02 -0.18 -0.04 7.22 6.93 2p8iC1 TRP 27 HE1 -0.11 0.00 -0.04 -0.04 10.20 10.01 2p8iC1 TRP 27 HE3 -2.04 0.02 -0.03 -0.04 7.59 5.49 2p8iC1 TRP 27 HZ2 -0.15 0.01 -0.02 -0.04 7.44 7.24 2p8iC1 TRP 27 HZ3 -0.78 -0.00 -0.01 -0.04 7.13 6.30 2p8iC1 TRP 27 HH2 -0.21 0.01 -0.01 -0.04 7.19 6.94 2p8iC1 THR 28 H 0.22 0.63 -0.03 -0.55 8.28 8.55 2p8iC1 THR 28 HA 0.05 -0.01 0.50 -0.75 4.39 4.17 2p8iC1 THR 28 HB 0.09 0.12 0.13 -0.04 4.32 4.63 2p8iC1 THR 28 HG23 0.06 -0.01 -0.10 -0.04 1.22 1.12 2p8iC1 LEU 29 H 0.10 0.61 -0.23 -0.55 8.37 8.31 2p8iC1 LEU 29 HA 0.13 0.01 0.47 -0.75 4.35 4.22 2p8iC1 LEU 29 HB2 0.12 0.09 0.10 -0.04 1.64 1.92 2p8iC1 LEU 29 HB3 0.23 0.12 0.13 -0.04 1.64 2.07 2p8iC1 LEU 29 HG 0.28 -0.08 -0.21 -0.04 1.64 1.59 2p8iC1 LEU 29 HD13 0.15 0.01 -0.05 -0.04 0.93 1.00 2p8iC1 LEU 29 HD23 0.17 0.01 -0.04 -0.04 0.89 0.99 2p8iC1 ARG 30 H -0.07 0.50 -0.19 -0.55 8.46 8.14 2p8iC1 ARG 30 HA -0.07 0.01 0.36 -0.75 4.34 3.88 2p8iC1 ARG 30 HB2 -0.81 0.11 0.11 -0.04 1.90 1.28 2p8iC1 ARG 30 HB3 -0.78 0.08 0.16 -0.04 1.80 1.22 2p8iC1 ARG 30 HG2 -0.59 -0.03 -0.16 -0.04 1.67 0.84 2p8iC1 ARG 30 HG3 -0.49 -0.04 -0.00 -0.04 1.67 1.10 2p8iC1 ARG 30 HD2 -1.56 0.01 -0.06 -0.04 3.22 1.56 2p8iC1 ARG 30 HD3 -0.74 -0.03 -0.04 -0.04 3.22 2.37 2p8iC1 GLU 31 H -0.44 0.69 -0.05 -0.55 8.60 8.26 2p8iC1 GLU 31 HA -0.29 0.02 0.51 -0.75 4.29 3.78 2p8iC1 GLU 31 HB2 -0.18 0.12 0.14 -0.04 2.09 2.13 2p8iC1 GLU 31 HB3 -0.13 -0.05 0.04 -0.04 1.99 1.80 2p8iC1 GLU 31 HG2 -1.23 0.12 0.06 -0.04 2.34 1.24 2p8iC1 GLU 31 HG3 -0.31 -0.03 -0.01 -0.04 2.34 1.95 2p8iC1 GLN 32 H 0.03 0.53 -0.31 -0.55 8.47 8.17 2p8iC1 GLN 32 HA 0.11 0.00 0.45 -0.75 4.36 4.16 2p8iC1 GLN 32 HB2 0.16 0.00 0.13 -0.04 2.15 2.39 2p8iC1 GLN 32 HB3 0.44 0.00 0.10 -0.04 2.02 2.52 2p8iC1 GLN 32 HG2 0.38 0.02 -0.01 -0.04 2.40 2.75 2p8iC1 GLN 32 HG3 0.45 -0.07 0.02 -0.04 2.39 2.75 2p8iC1 GLN 32 HE21 0.09 -0.02 -0.01 -0.04 6.97 6.99 2p8iC1 GLN 32 HE22 0.16 0.01 -0.01 -0.04 7.69 7.81 2p8iC1 ILE 33 H 0.16 0.65 -0.10 -0.55 8.25 8.41 2p8iC1 ILE 33 HA 0.08 0.01 0.44 -0.75 4.18 3.96 2p8iC1 ILE 33 HB 0.04 0.14 0.15 -0.04 1.89 2.19 2p8iC1 ILE 33 HG12 0.10 -0.06 -0.03 -0.04 1.49 1.45 2p8iC1 ILE 33 HG13 0.41 0.15 0.03 -0.04 1.21 1.76 2p8iC1 ILE 33 HG23 -0.15 -0.02 -0.17 -0.04 0.93 0.55 2p8iC1 ILE 33 HD13 0.21 -0.02 -0.14 -0.04 0.88 0.89 2p8iC1 GLU 34 H -0.03 0.60 -0.13 -0.55 8.60 8.49 2p8iC1 GLU 34 HA 0.00 -0.05 0.36 -0.75 4.29 3.85 2p8iC1 GLU 34 HB2 -0.12 0.06 0.11 -0.04 2.09 2.10 2p8iC1 GLU 34 HB3 -0.10 0.11 0.15 -0.04 1.99 2.11 2p8iC1 GLU 34 HG2 -0.09 -0.00 -0.02 -0.04 2.34 2.19 2p8iC1 GLU 34 HG3 -0.04 -0.02 -0.15 -0.04 2.34 2.09 2p8iC1 ALA 35 H 0.01 0.50 -0.20 -0.55 8.40 8.16 2p8iC1 ALA 35 HA -0.03 0.04 0.54 -0.75 4.34 4.14 2p8iC1 ALA 35 HB3 0.00 0.00 0.10 -0.04 1.41 1.47 2p8iC1 HIS 36 H 0.05 0.71 -0.01 -0.55 8.41 8.62 2p8iC1 HIS 36 HA -0.31 0.03 0.34 -0.75 4.63 3.93 2p8iC1 HIS 36 HB2 -0.30 0.05 0.14 -0.04 3.26 3.11 2p8iC1 HIS 36 HB3 -0.70 -0.00 0.11 -0.04 3.20 2.57 2p8iC1 HIS 36 HD2 -0.17 -0.01 0.02 -0.04 6.97 6.76 2p8iC1 HIS 36 HE1 -0.78 -0.03 -0.04 -0.04 7.75 6.85 2p8iC1 TRP 37 H 0.21 0.47 -0.17 -0.55 7.97 7.93 2p8iC1 TRP 37 HA -0.20 0.21 0.86 -0.75 4.62 4.73 2p8iC1 TRP 37 HB2 -0.17 0.12 0.07 -0.04 3.23 3.21 2p8iC1 TRP 37 HB3 -0.13 -0.14 0.13 -0.04 3.23 3.05 2p8iC1 TRP 37 HD1 -0.13 -0.00 0.01 -0.04 7.22 7.05 2p8iC1 TRP 37 HE1 -0.16 -0.05 -0.04 -0.04 10.20 9.92 2p8iC1 TRP 37 HE3 -0.39 0.22 0.08 -0.04 7.59 7.45 2p8iC1 TRP 37 HZ2 -0.29 -0.05 -0.27 -0.04 7.44 6.79 2p8iC1 TRP 37 HZ3 -1.98 0.01 -0.06 -0.04 7.13 5.05 2p8iC1 TRP 37 HH2 -1.12 0.02 -0.06 -0.04 7.19 5.98 2p8iC1 SER 38 H -0.04 0.31 -0.52 -0.55 8.46 7.67 2p8iC1 SER 38 HA -0.03 0.07 0.38 -0.75 4.49 4.16 2p8iC1 SER 38 HB2 -0.05 0.03 -0.31 -0.04 3.95 3.59 2p8iC1 SER 38 HB3 -0.03 -0.05 0.20 -0.04 3.93 4.01 2p8iC1 GLY 39 H 0.03 0.36 -0.07 -0.55 8.43 8.20 2p8iC1 GLY 39 HA2 -0.00 -0.04 0.35 -0.51 4.01 3.81 2p8iC1 GLY 39 HA3 -0.00 0.05 0.46 -0.51 4.01 4.01 2p8iC1 LYS 40 H 0.07 0.43 -0.34 -0.55 8.42 8.03 2p8iC1 LYS 40 HA 0.02 0.11 0.48 -0.75 4.32 4.17 2p8iC1 LYS 40 HB2 0.11 0.06 0.10 -0.04 1.87 2.09 2p8iC1 LYS 40 HB3 0.04 -0.12 0.11 -0.04 1.79 1.78 2p8iC1 LYS 40 HG2 0.01 -0.04 -0.02 -0.04 1.46 1.37 2p8iC1 LYS 40 HG3 0.02 0.23 -0.04 -0.04 1.46 1.64 2p8iC1 LYS 40 HD2 0.03 -0.03 0.01 -0.04 1.69 1.65 2p8iC1 LYS 40 HD3 0.01 -0.09 0.02 -0.04 1.68 1.58 2p8iC1 LYS 40 HE2 -0.03 0.01 -0.02 -0.04 2.99 2.90 2p8iC1 LYS 40 HE3 -0.02 -0.08 0.01 -0.04 2.99 2.85 2p8iC1 LEU 41 H -0.01 -0.01 -0.18 -0.55 8.37 7.62 2p8iC1 LEU 41 HA -0.07 0.11 0.78 -0.75 4.35 4.42 2p8iC1 LEU 41 HB2 -0.16 -0.02 -0.13 -0.04 1.64 1.30 2p8iC1 LEU 41 HB3 -0.19 0.04 0.05 -0.04 1.64 1.50 2p8iC1 LEU 41 HG -0.23 -0.04 -0.03 -0.04 1.64 1.30 2p8iC1 LEU 41 HD13 -1.22 0.00 -0.07 -0.04 0.93 -0.40 2p8iC1 LEU 41 HD23 -0.42 0.01 -0.04 -0.04 0.89 0.40 2p8iC1 GLN 42 H -0.05 0.44 0.26 -0.55 8.47 8.57 2p8iC1 GLN 42 HA -0.02 0.19 0.76 -0.75 4.36 4.53 2p8iC1 GLN 42 HB2 -0.06 -0.12 0.24 -0.04 2.15 2.17 2p8iC1 GLN 42 HB3 -0.02 0.02 0.00 -0.04 2.02 1.98 2p8iC1 GLN 42 HG2 -0.03 0.01 -0.02 -0.04 2.40 2.32 2p8iC1 GLN 42 HG3 -0.04 -0.05 -0.03 -0.04 2.39 2.24 2p8iC1 GLN 42 HE21 -0.00 0.01 -0.08 -0.04 6.97 6.86 2p8iC1 GLN 42 HE22 -0.01 0.05 -0.16 -0.04 7.69 7.53 2p8iC1 LEU 43 H -0.01 0.28 0.15 -0.55 8.37 8.24 2p8iC1 LEU 43 HA 0.02 0.26 0.92 -0.75 4.35 4.80 2p8iC1 LEU 43 HB2 -0.04 -0.06 -0.09 -0.04 1.64 1.42 2p8iC1 LEU 43 HB3 -0.03 -0.01 0.12 -0.04 1.64 1.68 2p8iC1 LEU 43 HG -0.06 0.15 -0.06 -0.04 1.64 1.64 2p8iC1 LEU 43 HD13 0.01 0.02 -0.02 -0.04 0.93 0.91 2p8iC1 LEU 43 HD23 -0.13 -0.03 -0.04 -0.04 0.89 0.65 2p8iC1 GLY 44 H 0.09 0.63 0.26 -0.55 8.43 8.86 2p8iC1 GLY 44 HA2 0.07 0.08 0.63 -0.51 4.01 4.28 2p8iC1 GLY 44 HA3 0.13 -0.05 0.36 -0.51 4.01 3.94 2p8iC1 ARG 45 H 0.04 0.06 0.15 -0.55 8.46 8.16 2p8iC1 ARG 45 HA -0.00 0.08 0.35 -0.75 4.34 4.02 2p8iC1 ARG 45 HB2 -0.49 -0.02 0.06 -0.04 1.90 1.41 2p8iC1 ARG 45 HB3 -0.22 0.05 -0.03 -0.04 1.80 1.56 2p8iC1 ARG 45 HG2 0.00 0.04 0.03 -0.04 1.67 1.70 2p8iC1 ARG 45 HG3 0.02 -0.04 0.08 -0.04 1.67 1.69 2p8iC1 PHE 46 H 0.16 0.13 0.14 -0.55 8.34 8.22 2p8iC1 PHE 46 HA 0.23 0.12 0.58 -0.75 4.62 4.79 2p8iC1 PHE 46 HB2 0.05 0.03 0.09 -0.04 3.15 3.28 2p8iC1 PHE 46 HB3 0.19 -0.04 0.19 -0.04 3.06 3.37 2p8iC1 PHE 46 HD2 -0.03 -0.00 -0.09 -0.04 7.28 7.12 2p8iC1 PHE 46 HE2 0.01 -0.01 -0.22 -0.04 7.38 7.11 2p8iC1 PHE 46 HZ -0.09 0.01 -0.09 -0.04 7.32 7.12 2p8iC1 HIS 47 H 0.19 0.69 0.28 -0.55 8.41 9.02 2p8iC1 HIS 47 HA 0.00 0.04 0.42 -0.75 4.63 4.34 2p8iC1 HIS 47 HB2 0.06 0.15 0.35 -0.04 3.26 3.78 2p8iC1 HIS 47 HB3 -0.04 0.03 0.01 -0.04 3.20 3.16 2p8iC1 HIS 47 HD2 0.18 0.04 0.01 -0.04 6.97 7.16 2p8iC1 HIS 47 HE1 0.07 -0.02 -0.04 -0.04 7.75 7.72 2p8iC1 GLU 48 H -0.19 0.21 0.12 -0.55 8.60 8.19 2p8iC1 GLU 48 HA -1.25 0.14 0.65 -0.75 4.29 3.08 2p8iC1 GLU 48 HB2 -0.52 0.00 0.15 -0.04 2.09 1.68 2p8iC1 GLU 48 HB3 -1.69 -0.03 0.16 -0.04 1.99 0.39 2p8iC1 GLU 48 HG2 -0.01 0.02 -0.19 -0.04 2.34 2.13 2p8iC1 GLU 48 HG3 0.03 0.07 -0.08 -0.04 2.34 2.32 2p8iC1 ARG 49 H -0.39 0.37 -0.64 -0.55 8.46 7.24 2p8iC1 ARG 49 HA -0.28 0.11 0.34 -0.75 4.34 3.76 2p8iC1 ARG 49 HB2 -0.08 0.09 0.05 -0.04 1.90 1.92 2p8iC1 ARG 49 HB3 -0.21 0.05 -0.04 -0.04 1.80 1.56 2p8iC1 ARG 49 HG2 -0.09 -0.19 -0.21 -0.04 1.67 1.14 2p8iC1 ARG 49 HG3 -0.10 0.10 -0.40 -0.04 1.67 1.23 2p8iC1 ARG 49 HD2 -0.04 0.06 -0.08 -0.04 3.22 3.11 2p8iC1 ARG 49 HD3 -0.06 -0.02 -0.10 -0.04 3.22 3.00 2p8iC1 PRO 50 HA 0.04 0.06 0.54 -0.51 4.44 4.57 2p8iC1 PRO 50 HB2 0.00 0.03 -0.04 -0.04 2.28 2.23 2p8iC1 PRO 50 HB3 0.01 0.11 -0.04 -0.04 2.02 2.05 2p8iC1 PRO 50 HG2 0.04 -0.01 0.06 -0.04 2.03 2.07 2p8iC1 PRO 50 HG3 0.09 0.08 -0.02 -0.04 2.03 2.14 2p8iC1 PRO 50 HD2 0.06 0.05 0.18 -0.04 3.68 3.93 2p8iC1 PRO 50 HD3 0.29 0.11 0.08 -0.04 3.65 4.09 2p8iC1 VAL 51 H 0.03 0.18 0.17 -0.55 8.24 8.07 2p8iC1 VAL 51 HA -0.07 0.19 0.81 -0.75 4.13 4.31 2p8iC1 VAL 51 HB -0.16 -0.06 0.05 -0.04 2.12 1.91 2p8iC1 VAL 51 HG13 -0.42 0.05 -0.22 -0.04 0.97 0.33 2p8iC1 VAL 51 HG23 -0.08 -0.00 -0.10 -0.04 0.95 0.73 2p8iC1 GLY 52 H -0.05 0.12 0.09 -0.55 8.43 8.04 2p8iC1 GLY 52 HA2 -0.08 0.06 0.26 -0.51 4.01 3.75 2p8iC1 GLY 52 HA3 -0.10 0.03 0.33 -0.51 4.01 3.77 2p8iC1 PRO 53 HA -0.18 0.19 0.68 -0.51 4.44 4.61 2p8iC1 PRO 53 HB2 -0.24 -0.11 -0.05 -0.04 2.28 1.83 2p8iC1 PRO 53 HB3 -0.27 0.05 -0.06 -0.04 2.02 1.70 2p8iC1 PRO 53 HG2 -0.87 0.07 -0.12 -0.04 2.03 1.06 2p8iC1 PRO 53 HG3 -0.40 0.00 -0.05 -0.04 2.03 1.54 2p8iC1 PRO 53 HD2 -0.55 0.12 0.15 -0.04 3.68 3.36 2p8iC1 PRO 53 HD3 -0.28 0.07 0.05 -0.04 3.65 3.44 2p8iC1 HIS 54 H -0.26 0.57 -0.28 -0.55 8.41 7.88 2p8iC1 HIS 54 HA -0.04 0.09 0.26 -0.75 4.63 4.18 2p8iC1 HIS 54 HB2 -0.09 -0.02 0.10 -0.04 3.26 3.20 2p8iC1 HIS 54 HB3 -0.29 0.04 -0.02 -0.04 3.20 2.89 2p8iC1 HIS 54 HD2 -0.03 0.05 -0.10 -0.04 6.97 6.84 2p8iC1 HIS 54 HE1 0.02 0.01 -0.12 -0.04 7.75 7.61 2p8iC1 PRO 55 HA -0.06 0.16 0.48 -0.51 4.44 4.51 2p8iC1 PRO 55 HB2 -0.03 -0.02 0.10 -0.04 2.28 2.29 2p8iC1 PRO 55 HB3 -0.00 0.04 0.07 -0.04 2.02 2.09 2p8iC1 PRO 55 HG2 -0.27 0.01 0.07 -0.04 2.03 1.81 2p8iC1 PRO 55 HG3 0.14 0.14 0.08 -0.04 2.03 2.35 2p8iC1 PRO 55 HD2 -0.10 0.05 0.16 -0.04 3.68 3.75 2p8iC1 PRO 55 HD3 0.07 0.20 0.25 -0.04 3.65 4.13 2p8iC1 TRP 57 HA -0.27 0.06 0.06 -0.75 4.62 3.72 2p8iC1 TRP 57 HB2 -1.11 0.11 -0.07 -0.04 3.23 2.12 2p8iC1 TRP 57 HB3 -1.07 0.13 0.06 -0.04 3.23 2.30 2p8iC1 TRP 57 HD1 -0.18 0.01 -0.22 -0.04 7.22 6.79 2p8iC1 TRP 57 HE1 -0.08 0.02 -0.07 -0.04 10.20 10.04 2p8iC1 TRP 57 HE3 -0.31 0.04 -0.26 -0.04 7.59 7.02 2p8iC1 TRP 57 HZ2 -0.01 0.03 0.03 -0.04 7.44 7.45 2p8iC1 TRP 57 HZ3 0.16 -0.01 -0.17 -0.04 7.13 7.08 2p8iC1 TRP 57 HH2 0.04 -0.00 0.03 -0.04 7.19 7.22 2p8iC1 SER 58 H 0.09 0.47 0.35 -0.55 8.46 8.81 2p8iC1 SER 58 HA 0.37 0.35 0.90 -0.75 4.49 5.35 2p8iC1 SER 58 HB2 0.27 -0.03 -0.04 -0.04 3.95 4.11 2p8iC1 SER 58 HB3 0.08 0.06 -0.37 -0.04 3.93 3.66 2p8iC1 TYR 59 H 0.02 0.47 0.35 -0.55 8.29 8.58 2p8iC1 TYR 59 HA 0.27 0.20 0.52 -0.75 4.56 4.78 2p8iC1 TYR 59 HB2 0.15 0.08 -0.03 -0.04 3.06 3.23 2p8iC1 TYR 59 HB3 0.22 -0.05 0.13 -0.04 2.98 3.24 2p8iC1 TYR 59 HD2 0.09 0.02 -0.28 -0.04 7.15 6.94 2p8iC1 TYR 59 HE2 0.04 -0.03 -0.13 -0.04 6.85 6.69 2p8iC1 GLN 60 H 0.27 0.14 0.16 -0.55 8.47 8.49 2p8iC1 GLN 60 HA -0.20 0.40 0.91 -0.75 4.36 4.71 2p8iC1 GLN 60 HB2 0.18 -0.03 0.00 -0.04 2.15 2.26 2p8iC1 GLN 60 HB3 0.13 -0.12 0.08 -0.04 2.02 2.07 2p8iC1 GLN 60 HG2 -0.05 0.00 -0.22 -0.04 2.40 2.09 2p8iC1 GLN 60 HG3 -0.58 0.16 0.04 -0.04 2.39 1.97 2p8iC1 GLN 60 HE21 0.33 -0.02 -0.07 -0.04 6.97 7.17 2p8iC1 GLN 60 HE22 0.29 -0.04 -0.04 -0.04 7.69 7.86 2p8iC1 LEU 61 H -0.15 0.74 0.47 -0.55 8.37 8.89 2p8iC1 LEU 61 HA -0.01 0.36 0.93 -0.75 4.35 4.88 2p8iC1 LEU 61 HB2 0.03 -0.12 0.04 -0.04 1.64 1.54 2p8iC1 LEU 61 HB3 -0.07 0.00 0.01 -0.04 1.64 1.54 2p8iC1 LEU 61 HG -0.01 0.02 -0.17 -0.04 1.64 1.43 2p8iC1 LEU 61 HD13 -0.14 -0.01 -0.12 -0.04 0.93 0.62 2p8iC1 LEU 61 HD23 0.09 0.05 -0.16 -0.04 0.89 0.83 2p8iC1 ALA 62 H -0.06 0.55 0.37 -0.55 8.40 8.72 2p8iC1 ALA 62 HA -0.38 0.32 1.09 -0.75 4.34 4.62 2p8iC1 ALA 62 HB3 -0.45 -0.02 0.08 -0.04 1.41 0.98 2p8iC1 PHE 63 H -0.49 0.59 0.40 -0.55 8.34 8.30 2p8iC1 PHE 63 HA -0.11 0.12 0.78 -0.75 4.62 4.66 2p8iC1 PHE 63 HB2 -0.15 -0.09 0.07 -0.04 3.15 2.95 2p8iC1 PHE 63 HB3 -0.25 0.11 -0.21 -0.04 3.06 2.67 2p8iC1 PHE 63 HD2 -0.14 0.02 -0.42 -0.04 7.28 6.70 2p8iC1 PHE 63 HE2 -0.21 -0.01 -0.22 -0.04 7.38 6.90 2p8iC1 PHE 63 HZ -0.24 0.04 -0.22 -0.04 7.32 6.86 2p8iC1 THR 64 H 0.16 0.14 0.19 -0.55 8.28 8.22 2p8iC1 THR 64 HA 0.05 0.27 0.88 -0.75 4.39 4.84 2p8iC1 THR 64 HB 0.07 0.00 0.21 -0.04 4.32 4.57 2p8iC1 THR 64 HG23 0.03 0.07 0.08 -0.04 1.22 1.36 2p8iC1 GLN 65 H 0.13 0.34 0.15 -0.55 8.47 8.55 2p8iC1 GLN 65 HA 0.31 0.09 0.55 -0.75 4.36 4.55 2p8iC1 GLN 65 HB2 0.16 0.12 0.10 -0.04 2.15 2.48 2p8iC1 GLN 65 HB3 0.09 0.03 0.12 -0.04 2.02 2.22 2p8iC1 GLN 65 HG2 0.06 0.05 -0.02 -0.04 2.40 2.45 2p8iC1 GLN 65 HG3 0.09 -0.03 -0.15 -0.04 2.39 2.25 2p8iC1 GLN 65 HE21 -0.07 0.03 0.01 -0.04 6.97 6.90 2p8iC1 GLN 65 HE22 0.03 -0.01 -0.00 -0.04 7.69 7.67 2p8iC1 GLU 66 H 0.11 0.10 -0.19 -0.55 8.60 8.07 2p8iC1 GLU 66 HA 0.10 0.15 0.49 -0.75 4.29 4.27 2p8iC1 GLU 66 HB2 0.07 -0.01 0.05 -0.04 2.09 2.16 2p8iC1 GLU 66 HB3 0.06 0.06 0.08 -0.04 1.99 2.15 2p8iC1 GLU 66 HG2 0.04 0.06 0.02 -0.04 2.34 2.43 2p8iC1 GLU 66 HG3 0.06 0.04 -0.02 -0.04 2.34 2.37 2p8iC1 GLN 67 H 0.17 0.20 -0.36 -0.55 8.47 7.93 2p8iC1 GLN 67 HA 0.09 0.19 0.78 -0.75 4.36 4.67 2p8iC1 GLN 67 HB2 0.19 0.02 0.10 -0.04 2.15 2.41 2p8iC1 GLN 67 HB3 -0.07 0.00 0.10 -0.04 2.02 2.02 2p8iC1 GLN 67 HG2 0.09 0.09 0.00 -0.04 2.40 2.55 2p8iC1 GLN 67 HG3 0.09 -0.09 -0.08 -0.04 2.39 2.27 2p8iC1 GLN 67 HE21 0.02 0.15 -0.01 -0.04 6.97 7.09 2p8iC1 GLN 67 HE22 0.08 0.03 -0.01 -0.04 7.69 7.76 2p8iC1 PHE 68 H 0.26 0.30 -0.35 -0.55 8.34 8.00 2p8iC1 PHE 68 HA -0.03 0.02 0.13 -0.75 4.62 3.99 2p8iC1 PHE 68 HB2 -0.18 0.03 0.09 -0.04 3.15 3.05 2p8iC1 PHE 68 HB3 -0.09 0.15 0.16 -0.04 3.06 3.24 2p8iC1 PHE 68 HD2 -0.88 -0.01 -0.14 -0.04 7.28 6.21 2p8iC1 PHE 68 HE2 -1.19 0.02 -0.11 -0.04 7.38 6.06 2p8iC1 PHE 68 HZ -0.49 0.05 -0.09 -0.04 7.32 6.75 2p8iC1 ALA 69 H 0.13 0.19 -0.17 -0.55 8.40 8.00 2p8iC1 ALA 69 HA -0.14 0.08 0.25 -0.75 4.34 3.78 2p8iC1 ALA 69 HB3 0.06 0.03 0.03 -0.04 1.41 1.49 2p8iC1 ASP 70 H 0.03 0.13 -0.24 -0.55 8.40 7.77 2p8iC1 ASP 70 HA 0.08 0.06 0.43 -0.75 4.63 4.45 2p8iC1 ASP 70 HB2 0.09 -0.00 0.08 -0.04 2.71 2.84 2p8iC1 ASP 70 HB3 0.13 0.08 0.12 -0.04 2.70 2.99 2p8iC1 LEU 71 H -0.14 0.58 -0.08 -0.55 8.37 8.18 2p8iC1 LEU 71 HA -0.06 0.05 0.33 -0.75 4.35 3.92 2p8iC1 LEU 71 HB2 -0.81 0.01 0.03 -0.04 1.64 0.83 2p8iC1 LEU 71 HB3 -0.91 0.02 -0.01 -0.04 1.64 0.71 2p8iC1 LEU 71 HG -0.77 0.00 -0.27 -0.04 1.64 0.56 2p8iC1 LEU 71 HD13 -1.28 -0.00 -0.04 -0.04 0.93 -0.43 2p8iC1 LEU 71 HD23 -1.79 -0.01 -0.16 -0.04 0.89 -1.11 2p8iC1 VAL 72 H -0.47 0.66 -0.07 -0.55 8.24 7.81 2p8iC1 VAL 72 HA -0.31 0.02 0.32 -0.75 4.13 3.40 2p8iC1 VAL 72 HB -0.76 0.12 0.08 -0.04 2.12 1.51 2p8iC1 VAL 72 HG13 -0.38 -0.01 -0.13 -0.04 0.97 0.40 2p8iC1 VAL 72 HG23 -1.03 -0.01 -0.05 -0.04 0.95 -0.18 2p8iC1 GLY 73 H -0.13 0.56 -0.18 -0.55 8.43 8.13 2p8iC1 GLY 73 HA2 -0.04 -0.00 0.48 -0.51 4.01 3.93 2p8iC1 GLY 73 HA3 0.00 0.09 0.31 -0.51 4.01 3.90 2p8iC1 TRP 74 H 0.25 0.61 -0.15 -0.55 7.97 8.13 2p8iC1 TRP 74 HA -0.03 0.01 0.48 -0.75 4.62 4.33 2p8iC1 TRP 74 HB2 0.06 0.05 0.12 -0.04 3.23 3.42 2p8iC1 TRP 74 HB3 0.19 0.08 0.14 -0.04 3.23 3.59 2p8iC1 TRP 74 HD1 -0.26 -0.01 -0.01 -0.04 7.22 6.90 2p8iC1 TRP 74 HE1 -0.59 -0.01 -0.03 -0.04 10.20 9.53 2p8iC1 TRP 74 HE3 0.06 0.07 -0.28 -0.04 7.59 7.40 2p8iC1 TRP 74 HZ2 -0.13 -0.02 -0.09 -0.04 7.44 7.17 2p8iC1 TRP 74 HZ3 0.07 0.01 -0.12 -0.04 7.13 7.05 2p8iC1 TRP 74 HH2 0.06 -0.06 -0.18 -0.04 7.19 6.98 2p8iC1 LEU 75 H 0.21 0.72 -0.04 -0.55 8.37 8.70 2p8iC1 LEU 75 HA 0.09 0.01 0.39 -0.75 4.35 4.08 2p8iC1 LEU 75 HB2 -0.07 0.05 0.06 -0.04 1.64 1.64 2p8iC1 LEU 75 HB3 -0.01 -0.03 -0.06 -0.04 1.64 1.50 2p8iC1 LEU 75 HG 0.12 0.14 0.01 -0.04 1.64 1.86 2p8iC1 LEU 75 HD13 -0.20 -0.03 -0.16 -0.04 0.93 0.50 2p8iC1 LEU 75 HD23 0.21 -0.01 -0.08 -0.04 0.89 0.96 2p8iC1 THR 76 H -0.04 0.58 -0.26 -0.55 8.28 8.02 2p8iC1 THR 76 HA -0.04 -0.00 0.51 -0.75 4.39 4.11 2p8iC1 THR 76 HB -0.04 0.14 0.19 -0.04 4.32 4.56 2p8iC1 THR 76 HG23 -0.02 -0.03 -0.02 -0.04 1.22 1.11 2p8iC1 LEU 77 H -0.08 0.41 -0.23 -0.55 8.37 7.93 2p8iC1 LEU 77 HA -0.06 0.06 0.53 -0.75 4.35 4.12 2p8iC1 LEU 77 HB2 -0.24 0.11 0.12 -0.04 1.64 1.60 2p8iC1 LEU 77 HB3 -0.16 -0.08 0.04 -0.04 1.64 1.40 2p8iC1 LEU 77 HG -0.04 0.17 0.07 -0.04 1.64 1.79 2p8iC1 LEU 77 HD13 -0.04 -0.03 -0.03 -0.04 0.93 0.78 2p8iC1 LEU 77 HD23 -0.04 -0.02 -0.00 -0.04 0.89 0.78 2p8iC1 ASN 78 H -0.20 0.32 -0.31 -0.55 8.53 7.80 2p8iC1 ASN 78 HA -0.28 0.15 0.81 -0.75 4.76 4.68 2p8iC1 ASN 78 HB2 -1.13 0.11 0.03 -0.04 2.88 1.84 2p8iC1 ASN 78 HB3 -0.72 -0.09 0.10 -0.04 2.79 2.05 2p8iC1 ASN 78 HD21 -1.03 -0.06 -0.03 -0.04 7.03 5.87 2p8iC1 ASN 78 HD22 -2.92 0.01 -0.03 -0.04 7.74 4.76 2p8iC1 HIS 79 H 0.09 0.37 -0.08 -0.55 8.41 8.24 2p8iC1 HIS 79 HA -0.04 0.02 0.33 -0.75 4.63 4.19 2p8iC1 HIS 79 HB2 0.02 -0.00 0.07 -0.04 3.26 3.31 2p8iC1 HIS 79 HB3 -0.03 0.13 0.10 -0.04 3.20 3.36 2p8iC1 HIS 79 HD2 -0.05 0.20 0.04 -0.04 6.97 7.11 2p8iC1 HIS 79 HE1 0.03 -0.16 -0.20 -0.04 7.75 7.38 2p8iC1 GLY 80 H -0.33 0.13 -0.35 -0.55 8.43 7.33 2p8iC1 GLY 80 HA2 -0.22 0.04 0.26 -0.51 4.01 3.58 2p8iC1 GLY 80 HA3 -0.12 -0.03 0.47 -0.51 4.01 3.82 2p8iC1 ALA 81 H -0.03 0.09 0.19 -0.55 8.40 8.10 2p8iC1 ALA 81 HA 0.03 0.17 0.56 -0.75 4.34 4.34 2p8iC1 ALA 81 HB3 0.05 -0.02 0.10 -0.04 1.41 1.50 2p8iC1 LEU 82 H 0.10 0.45 -0.36 -0.55 8.37 8.02 2p8iC1 LEU 82 HA 0.22 0.03 0.55 -0.75 4.35 4.39 2p8iC1 LEU 82 HB2 0.21 0.07 0.13 -0.04 1.64 2.01 2p8iC1 LEU 82 HB3 0.22 0.14 0.04 -0.04 1.64 1.99 2p8iC1 LEU 82 HG 0.13 -0.10 0.03 -0.04 1.64 1.65 2p8iC1 LEU 82 HD13 0.17 -0.02 -0.17 -0.04 0.93 0.86 2p8iC1 LEU 82 HD23 0.22 0.02 0.01 -0.04 0.89 1.10 2p8iC1 ASP 83 H 0.28 0.09 0.23 -0.55 8.40 8.45 2p8iC1 ASP 83 HA 0.25 0.29 0.80 -0.75 4.63 5.22 2p8iC1 ASP 83 HB2 0.35 -0.07 0.14 -0.04 2.71 3.09 2p8iC1 ASP 83 HB3 0.44 0.14 0.09 -0.04 2.70 3.33 2p8iC1 ILE 84 H 0.13 0.57 0.36 -0.55 8.25 8.77 2p8iC1 ILE 84 HA -0.10 0.24 1.08 -0.75 4.18 4.65 2p8iC1 ILE 84 HB -0.08 -0.10 0.15 -0.04 1.89 1.81 2p8iC1 ILE 84 HG12 0.01 -0.02 -0.13 -0.04 1.49 1.30 2p8iC1 ILE 84 HG13 0.03 0.21 -0.33 -0.04 1.21 1.08 2p8iC1 ILE 84 HG23 -0.10 -0.01 -0.26 -0.04 0.93 0.51 2p8iC1 ILE 84 HD13 -0.00 -0.02 -0.08 -0.04 0.88 0.73 2p8iC1 PHE 85 H -0.31 0.55 0.34 -0.55 8.34 8.37 2p8iC1 PHE 85 HA -1.17 0.24 1.00 -0.75 4.62 3.94 2p8iC1 PHE 85 HB2 -1.39 -0.00 0.10 -0.04 3.15 1.82 2p8iC1 PHE 85 HB3 -0.51 -0.02 0.22 -0.04 3.06 2.71 2p8iC1 PHE 85 HD2 -0.73 0.01 0.02 -0.04 7.28 6.54 2p8iC1 PHE 85 HE2 0.00 -0.03 -0.04 -0.04 7.38 7.27 2p8iC1 PHE 85 HZ -0.35 -0.04 -0.07 -0.04 7.32 6.82 2p8iC1 LEU 86 H -0.54 0.81 0.45 -0.55 8.37 8.54 2p8iC1 LEU 86 HA -0.36 0.30 1.15 -0.75 4.35 4.69 2p8iC1 LEU 86 HB2 -0.02 -0.04 -0.03 -0.04 1.64 1.51 2p8iC1 LEU 86 HB3 0.11 -0.04 -0.02 -0.04 1.64 1.65 2p8iC1 LEU 86 HG -0.12 0.03 -0.32 -0.04 1.64 1.18 2p8iC1 LEU 86 HD13 -0.13 0.02 -0.26 -0.04 0.93 0.52 2p8iC1 LEU 86 HD23 -0.05 -0.02 -0.17 -0.04 0.89 0.62 2p8iC1 HIS 87 H -0.36 0.55 0.36 -0.55 8.41 8.42 2p8iC1 HIS 87 HA -0.08 0.29 0.62 -0.75 4.63 4.71 2p8iC1 HIS 87 HB2 -0.26 0.17 -0.01 -0.04 3.26 3.13 2p8iC1 HIS 87 HB3 -0.48 0.01 -0.17 -0.04 3.20 2.52 2p8iC1 HIS 87 HD2 -0.84 0.01 -0.20 -0.04 6.97 5.90 2p8iC1 HIS 87 HE1 -0.29 -0.12 -0.16 -0.04 7.75 7.14 2p8iC1 PRO 88 HA -1.15 0.14 0.87 -0.51 4.44 3.79 2p8iC1 PRO 88 HB2 -0.68 -0.02 -0.04 -0.04 2.28 1.50 2p8iC1 PRO 88 HB3 -1.72 0.01 0.08 -0.04 2.02 0.34 2p8iC1 PRO 88 HG2 -0.30 -0.06 0.05 -0.04 2.03 1.69 2p8iC1 PRO 88 HG3 -0.41 0.06 0.07 -0.04 2.03 1.71 2p8iC1 PRO 88 HD2 -0.14 0.28 0.31 -0.04 3.68 4.09 2p8iC1 PRO 88 HD3 -0.36 0.17 0.20 -0.04 3.65 3.62 2p8iC1 ASN 89 H -0.44 0.68 0.36 -0.55 8.53 8.58 2p8iC1 ASN 89 HA -0.09 0.04 0.78 -0.75 4.76 4.73 2p8iC1 ASN 89 HB2 -0.14 0.08 -0.03 -0.04 2.88 2.75 2p8iC1 ASN 89 HB3 -0.11 -0.03 0.22 -0.04 2.79 2.83 2p8iC1 ASN 89 HD21 -0.01 0.03 -0.05 -0.04 7.03 6.95 2p8iC1 ASN 89 HD22 0.06 0.04 -0.06 -0.04 7.74 7.74 2p8iC1 THR 90 H -0.10 0.13 0.04 -0.55 8.28 7.80 2p8iC1 THR 90 HA -0.12 0.35 1.07 -0.75 4.39 4.94 2p8iC1 THR 90 HB -0.08 0.10 0.16 -0.04 4.32 4.46 2p8iC1 THR 90 HG23 -0.16 0.03 -0.22 -0.04 1.22 0.82 2p8iC1 GLY 91 H -0.06 0.02 -0.05 -0.55 8.43 7.79 2p8iC1 GLY 91 HA2 -0.03 0.03 0.28 -0.51 4.01 3.78 2p8iC1 GLY 91 HA3 -0.03 0.25 0.68 -0.51 4.01 4.40 2p8iC1 ASP 92 H -0.03 0.04 -0.22 -0.55 8.40 7.64 2p8iC1 ASP 92 HA -0.02 0.20 0.81 -0.75 4.63 4.86 2p8iC1 ASP 92 HB2 -0.02 0.17 -0.15 -0.04 2.71 2.66 2p8iC1 ASP 92 HB3 -0.03 -0.00 0.09 -0.04 2.70 2.71 2p8iC1 ALA 93 H -0.01 0.28 0.04 -0.55 8.40 8.17 2p8iC1 ALA 93 HA 0.08 0.08 0.24 -0.75 4.34 3.99 2p8iC1 ALA 93 HB3 -0.04 0.04 0.07 -0.04 1.41 1.45 2p8iC1 LEU 94 H -0.02 0.11 -0.10 -0.55 8.37 7.81 2p8iC1 LEU 94 HA -0.05 0.12 0.40 -0.75 4.35 4.07 2p8iC1 LEU 94 HB2 -0.05 0.05 0.08 -0.04 1.64 1.68 2p8iC1 LEU 94 HB3 -0.02 -0.03 0.07 -0.04 1.64 1.62 2p8iC1 LEU 94 HG -0.01 0.01 -0.23 -0.04 1.64 1.37 2p8iC1 LEU 94 HD13 -0.03 0.02 0.01 -0.04 0.93 0.89 2p8iC1 LEU 94 HD23 -0.02 0.02 -0.04 -0.04 0.89 0.81 2p8iC1 ARG 95 H -0.00 0.05 -0.20 -0.55 8.46 7.75 2p8iC1 ARG 95 HA 0.00 0.08 0.42 -0.75 4.34 4.08 2p8iC1 ARG 95 HB2 -0.01 -0.02 0.08 -0.04 1.90 1.90 2p8iC1 ARG 95 HB3 -0.02 0.03 0.08 -0.04 1.80 1.86 2p8iC1 ARG 95 HG2 -0.02 0.01 -0.20 -0.04 1.67 1.42 2p8iC1 ARG 95 HG3 -0.01 0.02 0.01 -0.04 1.67 1.65 2p8iC1 ARG 95 HD2 -0.02 -0.01 -0.02 -0.04 3.22 3.13 2p8iC1 ARG 95 HD3 -0.03 -0.03 -0.05 -0.04 3.22 3.07 2p8iC1 ASP 96 H 0.01 0.54 -0.12 -0.55 8.40 8.29 2p8iC1 ASP 96 HA -0.03 0.05 0.37 -0.75 4.63 4.26 2p8iC1 ASP 96 HB2 -0.01 -0.01 0.10 -0.04 2.71 2.75 2p8iC1 ASP 96 HB3 -0.01 0.26 0.04 -0.04 2.70 2.95 2p8iC1 HIS 97 H 0.16 0.52 -0.11 -0.55 8.41 8.43 2p8iC1 HIS 97 HA 0.07 0.11 0.50 -0.75 4.63 4.55 2p8iC1 HIS 97 HB2 -0.07 0.04 0.12 -0.04 3.26 3.32 2p8iC1 HIS 97 HB3 -0.03 -0.05 -0.05 -0.04 3.20 3.02 2p8iC1 HIS 97 HD2 0.06 -0.00 -0.08 -0.04 6.97 6.90 2p8iC1 HIS 97 HE1 -0.18 -0.08 -0.05 -0.04 7.75 7.40 2p8iC1 ARG 98 H 0.08 0.58 -0.03 -0.55 8.46 8.55 2p8iC1 ARG 98 HA 0.09 0.04 0.60 -0.75 4.34 4.31 2p8iC1 ARG 98 HB2 0.03 -0.04 0.12 -0.04 1.90 1.96 2p8iC1 ARG 98 HB3 0.03 0.03 0.10 -0.04 1.80 1.92 2p8iC1 ARG 98 HG2 0.04 0.04 -0.15 -0.04 1.67 1.55 2p8iC1 ARG 98 HG3 0.03 -0.05 0.04 -0.04 1.67 1.65 2p8iC1 ARG 98 HD2 0.01 -0.01 -0.03 -0.04 3.22 3.14 2p8iC1 ARG 98 HD3 0.01 -0.05 -0.03 -0.04 3.22 3.10 2p8iC1 ASP 99 H 0.05 0.55 -0.01 -0.55 8.40 8.44 2p8iC1 ASP 99 HA 0.06 0.19 0.86 -0.75 4.63 4.99 2p8iC1 ASP 99 HB2 0.01 0.12 0.07 -0.04 2.71 2.87 2p8iC1 ASP 99 HB3 0.01 -0.03 0.09 -0.04 2.70 2.73 2p8iC1 ALA 100 H 0.06 0.30 -0.09 -0.55 8.40 8.12 2p8iC1 ALA 100 HA 0.06 0.19 0.91 -0.75 4.34 4.74 2p8iC1 ALA 100 HB3 -0.04 -0.01 0.15 -0.04 1.41 1.47 2p8iC1 ALA 101 H 0.17 0.09 -0.24 -0.55 8.40 7.87 2p8iC1 ALA 101 HA 0.18 0.17 0.75 -0.75 4.34 4.70 2p8iC1 ALA 101 HB3 0.36 0.03 0.05 -0.04 1.41 1.81 2p8iC1 VAL 102 H -0.13 0.65 0.49 -0.55 8.24 8.70 2p8iC1 VAL 102 HA 0.16 0.12 0.81 -0.75 4.13 4.47 2p8iC1 VAL 102 HB 0.06 -0.05 0.03 -0.04 2.12 2.11 2p8iC1 VAL 102 HG13 0.07 -0.01 -0.11 -0.04 0.97 0.88 2p8iC1 VAL 102 HG23 0.24 0.04 -0.21 -0.04 0.95 0.99 2p8iC1 TRP 103 H 0.26 0.23 0.11 -0.55 7.97 8.02 2p8iC1 TRP 103 HA 0.09 0.38 1.12 -0.75 4.62 5.46 2p8iC1 TRP 103 HB2 0.08 -0.06 -0.15 -0.04 3.23 3.06 2p8iC1 TRP 103 HB3 0.10 0.11 -0.50 -0.04 3.23 2.90 2p8iC1 TRP 103 HD1 0.14 0.04 -0.26 -0.04 7.22 7.10 2p8iC1 TRP 103 HE1 0.15 0.07 -0.08 -0.04 10.20 10.29 2p8iC1 TRP 103 HE3 0.11 0.12 -0.19 -0.04 7.59 7.59 2p8iC1 TRP 103 HZ2 -0.13 0.11 0.00 -0.04 7.44 7.38 2p8iC1 TRP 103 HZ3 -0.27 0.01 -0.11 -0.04 7.13 6.73 2p8iC1 TRP 103 HH2 0.04 0.03 -0.08 -0.04 7.19 7.14 2p8iC1 ILE 104 H 0.08 0.65 0.28 -0.55 8.25 8.71 2p8iC1 ILE 104 HA -0.06 0.10 0.79 -0.75 4.18 4.25 2p8iC1 ILE 104 HB -0.21 -0.03 0.19 -0.04 1.89 1.80 2p8iC1 ILE 104 HG12 -0.12 0.02 -0.06 -0.04 1.49 1.28 2p8iC1 ILE 104 HG13 -0.10 -0.03 -0.11 -0.04 1.21 0.92 2p8iC1 ILE 104 HG23 -0.68 0.03 -0.10 -0.04 0.93 0.14 2p8iC1 ILE 104 HD13 -0.16 -0.01 -0.14 -0.04 0.88 0.53 2p8iC1 GLY 105 H -0.04 0.20 0.10 -0.55 8.43 8.14 2p8iC1 GLY 105 HA2 -0.04 0.03 0.26 -0.51 4.01 3.75 2p8iC1 GLY 105 HA3 0.11 0.14 0.82 -0.51 4.01 4.58 2p8iC1 HIS 106 H 0.26 0.22 0.09 -0.55 8.41 8.43 2p8iC1 HIS 106 HA -0.03 0.16 0.75 -0.75 4.63 4.76 2p8iC1 HIS 106 HB2 -0.08 -0.00 -0.03 -0.04 3.26 3.12 2p8iC1 HIS 106 HB3 -0.16 0.04 0.07 -0.04 3.20 3.11 2p8iC1 HIS 106 HD2 -0.04 -0.00 0.00 -0.04 6.97 6.89 2p8iC1 HIS 106 HE1 0.06 0.02 -0.07 -0.04 7.75 7.72 2p8iC1 SER 107 H -0.21 0.11 0.06 -0.55 8.46 7.87 2p8iC1 SER 107 HA -2.11 0.12 0.66 -0.75 4.49 2.41 2p8iC1 SER 107 HB2 -1.03 0.07 0.03 -0.04 3.95 2.98 2p8iC1 SER 107 HB3 -0.55 0.02 0.00 -0.04 3.93 3.35 2p8iC1 HIS 108 H -2.30 0.23 0.14 -0.55 8.41 5.94 2p8iC1 HIS 108 HA -0.32 0.14 0.76 -0.75 4.63 4.45 2p8iC1 HIS 108 HB2 -0.05 -0.01 -0.05 -0.04 3.26 3.11 2p8iC1 HIS 108 HB3 -0.04 0.09 0.07 -0.04 3.20 3.27 2p8iC1 HIS 108 HD2 -0.39 0.11 -0.35 -0.04 6.97 6.30 2p8iC1 HIS 108 HE1 0.03 -0.03 -0.05 -0.04 7.75 7.66 2p8iC1 GLU 109 H -0.05 0.10 0.12 -0.55 8.60 8.23 2p8iC1 GLU 109 HA 0.02 0.00 0.66 -0.75 4.29 4.21 2p8iC1 GLU 109 HB2 -0.00 -0.01 0.05 -0.04 2.09 2.09 2p8iC1 GLU 109 HB3 -0.00 0.00 0.04 -0.04 1.99 1.99 2p8iC1 GLU 109 HG2 -0.06 -0.03 0.06 -0.04 2.34 2.26 2p8iC1 GLU 109 HG3 -0.03 0.00 0.03 -0.04 2.34 2.30 2p8iC1 LEU 110 H 0.04 0.15 0.20 -0.55 8.37 8.22 2p8iC1 LEU 110 HA 0.01 0.31 0.82 -0.75 4.35 4.74 2p8iC1 LEU 110 HB2 -0.01 -0.08 0.00 -0.04 1.64 1.52 2p8iC1 LEU 110 HB3 -0.09 0.04 -0.01 -0.04 1.64 1.54 2p8iC1 LEU 110 HG 0.12 0.01 -0.14 -0.04 1.64 1.59 2p8iC1 LEU 110 HD13 -0.26 0.01 -0.05 -0.04 0.93 0.59 2p8iC1 LEU 110 HD23 -0.03 0.02 -0.14 -0.04 0.89 0.70 2p8iC1 VAL 111 H -0.08 0.78 0.13 -0.55 8.24 8.52 2p8iC1 VAL 111 HA -0.05 0.11 0.86 -0.75 4.13 4.30 2p8iC1 VAL 111 HB -0.09 0.07 0.17 -0.04 2.12 2.23 2p8iC1 VAL 111 HG13 -0.05 -0.04 -0.04 -0.04 0.97 0.79 2p8iC1 VAL 111 HG23 -0.04 0.04 -0.12 -0.04 0.95 0.78 2p8iC1 LEU 112 H -0.05 0.35 -0.14 -0.55 8.37 8.00 2p8iC1 LEU 112 HA -0.12 0.07 0.24 -0.75 4.35 3.78 2p8iC1 LEU 112 HB2 -0.04 0.02 0.05 -0.04 1.64 1.63 2p8iC1 LEU 112 HB3 -0.05 -0.01 0.03 -0.04 1.64 1.56 2p8iC1 LEU 112 HG -0.02 0.04 -0.05 -0.04 1.64 1.57 2p8iC1 LEU 112 HD13 0.01 0.02 0.02 -0.04 0.93 0.94 2p8iC1 LEU 112 HD23 -0.01 0.02 -0.14 -0.04 0.89 0.72 2p8iC1 SER 113 H -0.05 0.07 -0.26 -0.55 8.46 7.68 2p8iC1 SER 113 HA -0.05 0.08 0.39 -0.75 4.49 4.16 2p8iC1 SER 113 HB2 -0.04 0.05 0.01 -0.04 3.95 3.93 2p8iC1 SER 113 HB3 -0.04 -0.03 0.04 -0.04 3.93 3.87 2p8iC1 ALA 114 H -0.09 0.39 -0.49 -0.55 8.40 7.66 2p8iC1 ALA 114 HA -0.07 0.06 0.47 -0.75 4.34 4.06 2p8iC1 ALA 114 HB3 -0.10 -0.03 -0.13 -0.04 1.41 1.11 2p8iC1 LEU 115 H -0.13 0.40 -0.43 -0.55 8.37 7.66 2p8iC1 LEU 115 HA -0.14 0.09 0.34 -0.75 4.35 3.88 2p8iC1 LEU 115 HB2 -0.14 0.14 0.06 -0.04 1.64 1.66 2p8iC1 LEU 115 HB3 -0.17 -0.14 -0.02 -0.04 1.64 1.27 2p8iC1 LEU 115 HG -0.27 0.05 -0.03 -0.04 1.64 1.35 2p8iC1 LEU 115 HD13 -0.39 -0.02 -0.12 -0.04 0.93 0.36 2p8iC1 LEU 115 HD23 -0.53 -0.01 -0.11 -0.04 0.89 0.20