============================================================================= 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 11 1.000 -2.357 15.698 -14.053 -99.200 -91.000 PHE 13 1.000 -4.782 4.094 -12.973 -99.200 -91.000 PHE 32 1.000 11.740 5.406 0.183 -99.200 -91.000 TYR 41 0.840 10.736 12.898 20.692 -99.200 -91.000 HIS 52 0.900 21.220 22.171 -6.157 -99.200 -91.000 TRP 55 1.040 12.340 19.236 4.808 -99.200 -91.000 TRP6 55 1.020 11.894 17.632 6.491 -99.200 -91.000 HIS 58 0.900 22.469 20.394 11.664 -99.200 -91.000 TYR 62 0.840 11.676 20.322 10.594 -99.200 -91.000 TYR 64 0.840 14.334 22.129 1.191 -99.200 -91.000 TRP 75 1.040 19.914 14.925 -1.234 -99.200 -91.000 TRP6 75 1.020 19.098 13.365 0.341 -99.200 -91.000 PHE 82 1.000 10.300 10.779 -9.150 -99.200 -91.000 HIS 83 0.900 11.831 18.863 -14.838 -99.200 -91.000 TYR 95 0.840 0.106 27.489 -8.451 -99.200 -91.000 PHE 98 1.000 6.872 23.636 -8.761 -99.200 -91.000 TYR 108 0.840 3.019 8.954 4.440 -99.200 -91.000 HIS 117 0.900 3.916 18.917 7.387 -99.200 -91.000 PHE 140 1.000 -3.211 16.849 2.084 -99.200 -91.000 PHE 142 1.000 -4.710 22.467 1.852 -99.200 -91.000 HIS 158 0.900 -1.558 3.907 -7.828 -99.200 -91.000 TRP 164 1.040 0.095 23.046 -0.257 -99.200 -91.000 TRP6 164 1.020 0.294 20.688 -0.280 -99.200 -91.000 PHE 171 1.000 -4.518 28.076 3.450 -99.200 -91.000 TYR 172 0.840 0.059 24.956 10.886 -99.200 -91.000 HIS 173 0.900 0.974 20.502 4.371 -99.200 -91.000 PHE 182 1.000 -1.731 -6.361 -2.748 -99.200 -91.000 HIS 183 0.900 -2.105 0.338 -5.500 -99.200 -91.000 TYR 191 0.840 6.857 3.766 -2.359 -99.200 -91.000 PHE 195 1.000 7.823 16.046 -8.241 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3i3mA1 LEU 15 HA 0.01 -0.08 0.17 -0.75 4.35 3.70 3i3mA1 LEU 15 HB2 -0.09 -0.11 -0.11 -0.04 1.64 1.30 3i3mA1 LEU 15 HB3 -0.10 -0.02 -0.35 -0.04 1.64 1.13 3i3mA1 LEU 15 HG -0.20 0.04 -0.33 -0.04 1.64 1.11 3i3mA1 LEU 15 HD13 -0.03 -0.01 -0.04 -0.04 0.93 0.81 3i3mA1 LEU 15 HD23 -0.78 -0.00 -0.18 -0.04 0.89 -0.12 3i3mA1 ALA 16 H 0.06 0.61 0.22 -0.55 8.40 8.74 3i3mA1 ALA 16 HA 0.14 0.03 0.41 -0.75 4.34 4.17 3i3mA1 ALA 16 HB3 0.38 0.03 -0.04 -0.04 1.41 1.73 3i3mA1 ALA 17 H 0.13 0.14 0.14 -0.55 8.40 8.26 3i3mA1 ALA 17 HA 0.04 0.06 0.55 -0.75 4.34 4.23 3i3mA1 ALA 17 HB3 0.05 0.00 0.16 -0.04 1.41 1.57 3i3mA1 GLY 18 H 0.03 0.18 0.31 -0.55 8.43 8.41 3i3mA1 GLY 18 HA2 0.05 0.04 0.35 -0.51 4.01 3.95 3i3mA1 GLY 18 HA3 0.08 0.06 0.55 -0.51 4.01 4.19 3i3mA1 ALA 19 H 0.07 0.57 -0.17 -0.55 8.40 8.32 3i3mA1 ALA 19 HA 0.11 0.35 1.12 -0.75 4.34 5.17 3i3mA1 ALA 19 HB3 0.07 -0.05 -0.08 -0.04 1.41 1.31 3i3mA1 VAL 20 H 0.01 0.64 0.42 -0.55 8.24 8.76 3i3mA1 VAL 20 HA -0.02 0.22 0.71 -0.75 4.13 4.28 3i3mA1 VAL 20 HB -0.00 0.10 -0.17 -0.04 2.12 2.00 3i3mA1 VAL 20 HG13 -0.03 -0.00 -0.11 -0.04 0.97 0.78 3i3mA1 VAL 20 HG23 -0.02 0.00 0.01 -0.04 0.95 0.90 3i3mA1 ILE 21 H -0.03 0.24 0.19 -0.55 8.25 8.10 3i3mA1 ILE 21 HA -0.07 0.24 1.16 -0.75 4.18 4.76 3i3mA1 ILE 21 HB -0.03 -0.01 0.18 -0.04 1.89 1.99 3i3mA1 ILE 21 HG12 -0.09 0.02 -0.09 -0.04 1.49 1.29 3i3mA1 ILE 21 HG13 -0.08 -0.01 -0.20 -0.04 1.21 0.88 3i3mA1 ILE 21 HG23 -0.04 -0.03 -0.18 -0.04 0.93 0.64 3i3mA1 ILE 21 HD13 -0.02 0.01 -0.07 -0.04 0.88 0.76 3i3mA1 LEU 22 H -0.08 0.91 0.31 -0.55 8.37 8.96 3i3mA1 LEU 22 HA 0.01 0.15 0.78 -0.75 4.35 4.54 3i3mA1 LEU 22 HB2 -0.17 -0.08 0.31 -0.04 1.64 1.65 3i3mA1 LEU 22 HB3 0.00 -0.00 0.11 -0.04 1.64 1.71 3i3mA1 LEU 22 HG -0.18 0.04 -0.11 -0.04 1.64 1.35 3i3mA1 LEU 22 HD13 -0.74 0.01 -0.03 -0.04 0.93 0.13 3i3mA1 LEU 22 HD23 -0.08 0.03 -0.14 -0.04 0.89 0.66 3i3mA1 ARG 23 H 0.02 0.32 0.03 -0.55 8.46 8.28 3i3mA1 ARG 23 HA 0.02 -0.07 0.51 -0.75 4.34 4.05 3i3mA1 ARG 23 HB2 0.02 0.04 0.14 -0.04 1.90 2.06 3i3mA1 ARG 23 HB3 0.01 0.00 0.01 -0.04 1.80 1.79 3i3mA1 ARG 23 HG2 0.00 -0.03 0.00 -0.04 1.67 1.61 3i3mA1 ARG 23 HG3 0.00 0.09 -0.01 -0.04 1.67 1.71 3i3mA1 ARG 23 HD2 0.00 0.02 0.04 -0.04 3.22 3.24 3i3mA1 ARG 23 HD3 0.01 -0.03 0.02 -0.04 3.22 3.18 3i3mA1 ARG 24 H 0.05 0.10 -0.01 -0.55 8.46 8.04 3i3mA1 ARG 24 HA 0.10 0.00 0.16 -0.75 4.34 3.84 3i3mA1 ARG 24 HB2 0.00 0.23 0.04 -0.04 1.90 2.14 3i3mA1 ARG 24 HB3 -0.02 -0.06 0.17 -0.04 1.80 1.84 3i3mA1 ARG 24 HG2 0.01 -0.10 -0.38 -0.04 1.67 1.15 3i3mA1 ARG 24 HG3 -0.06 0.02 -0.09 -0.04 1.67 1.50 3i3mA1 ARG 24 HD2 0.04 0.01 0.05 -0.04 3.22 3.28 3i3mA1 ARG 24 HD3 0.07 0.03 -0.03 -0.04 3.22 3.25 3i3mA1 PHE 25 H 0.19 0.31 -0.49 -0.55 8.34 7.81 3i3mA1 PHE 25 HA 0.01 0.05 0.31 -0.75 4.62 4.23 3i3mA1 PHE 25 HB2 -0.02 0.04 0.05 -0.04 3.15 3.19 3i3mA1 PHE 25 HB3 -0.02 -0.00 0.11 -0.04 3.06 3.11 3i3mA1 PHE 25 HD2 -0.02 -0.01 -0.13 -0.04 7.28 7.07 3i3mA1 PHE 25 HE2 -0.03 0.01 -0.06 -0.04 7.38 7.26 3i3mA1 PHE 25 HZ -0.03 0.05 -0.27 -0.04 7.32 7.03 3i3mA1 ALA 26 H 0.14 0.75 -0.05 -0.55 8.40 8.68 3i3mA1 ALA 26 HA 0.00 0.13 0.72 -0.75 4.34 4.44 3i3mA1 ALA 26 HB3 0.03 0.01 0.01 -0.04 1.41 1.42 3i3mA1 PHE 27 H 0.14 0.62 -0.40 -0.55 8.34 8.15 3i3mA1 PHE 27 HA -0.09 -0.00 0.36 -0.75 4.62 4.14 3i3mA1 PHE 27 HB2 -0.01 0.07 0.19 -0.04 3.15 3.36 3i3mA1 PHE 27 HB3 -0.02 0.03 0.14 -0.04 3.06 3.17 3i3mA1 PHE 27 HD2 0.08 0.04 -0.08 -0.04 7.28 7.28 3i3mA1 PHE 27 HE2 0.12 -0.01 -0.02 -0.04 7.38 7.43 3i3mA1 PHE 27 HZ 0.06 -0.00 -0.01 -0.04 7.32 7.33 3i3mA1 ASN 28 H 0.10 0.24 -0.08 -0.55 8.53 8.24 3i3mA1 ASN 28 HA -0.03 0.08 0.42 -0.75 4.76 4.48 3i3mA1 ASN 28 HB2 -0.02 0.04 0.07 -0.04 2.88 2.93 3i3mA1 ASN 28 HB3 -0.00 0.01 0.02 -0.04 2.79 2.77 3i3mA1 ASN 28 HD21 0.04 0.01 0.02 -0.04 7.03 7.06 3i3mA1 ASN 28 HD22 -0.01 0.02 0.02 -0.04 7.74 7.73 3i3mA1 ALA 29 H -0.05 0.18 -0.39 -0.55 8.40 7.59 3i3mA1 ALA 29 HA -0.03 0.12 0.65 -0.75 4.34 4.33 3i3mA1 ALA 29 HB3 -0.02 0.02 0.04 -0.04 1.41 1.41 3i3mA1 ALA 30 H -0.13 0.44 -0.27 -0.55 8.40 7.88 3i3mA1 ALA 30 HA -0.07 0.00 0.30 -0.75 4.34 3.81 3i3mA1 ALA 30 HB3 -0.14 0.03 0.09 -0.04 1.41 1.35 3i3mA1 GLU 31 H -0.05 0.24 -0.16 -0.55 8.60 8.08 3i3mA1 GLU 31 HA 0.03 0.08 0.40 -0.75 4.29 4.04 3i3mA1 GLU 31 HB2 -0.02 0.03 0.10 -0.04 2.09 2.16 3i3mA1 GLU 31 HB3 -0.01 0.01 0.06 -0.04 1.99 2.01 3i3mA1 GLU 31 HG2 0.02 -0.02 -0.10 -0.04 2.34 2.20 3i3mA1 GLU 31 HG3 0.02 0.02 0.05 -0.04 2.34 2.39 3i3mA1 GLN 32 H 0.00 0.20 -0.17 -0.55 8.47 7.96 3i3mA1 GLN 32 HA 0.04 0.05 0.45 -0.75 4.36 4.15 3i3mA1 GLN 32 HB2 0.02 0.02 0.11 -0.04 2.15 2.25 3i3mA1 GLN 32 HB3 0.03 0.14 0.13 -0.04 2.02 2.28 3i3mA1 GLN 32 HG2 0.04 0.01 -0.01 -0.04 2.40 2.40 3i3mA1 GLN 32 HG3 0.08 -0.07 -0.19 -0.04 2.39 2.17 3i3mA1 GLN 32 HE21 0.03 0.05 0.01 -0.04 6.97 7.02 3i3mA1 GLN 32 HE22 0.05 -0.09 -0.00 -0.04 7.69 7.61 3i3mA1 LEU 33 H 0.03 0.61 -0.13 -0.55 8.37 8.34 3i3mA1 LEU 33 HA 0.22 -0.06 0.32 -0.75 4.35 4.08 3i3mA1 LEU 33 HB2 -0.02 0.13 0.05 -0.04 1.64 1.76 3i3mA1 LEU 33 HB3 -0.09 -0.02 -0.11 -0.04 1.64 1.38 3i3mA1 LEU 33 HG 0.00 0.16 -0.13 -0.04 1.64 1.63 3i3mA1 LEU 33 HD13 -0.08 -0.00 -0.17 -0.04 0.93 0.64 3i3mA1 LEU 33 HD23 -0.03 -0.02 -0.21 -0.04 0.89 0.60 3i3mA1 ILE 34 H 0.04 0.60 -0.18 -0.55 8.25 8.16 3i3mA1 ILE 34 HA -0.03 0.02 0.42 -0.75 4.18 3.83 3i3mA1 ILE 34 HB 0.05 0.11 0.14 -0.04 1.89 2.15 3i3mA1 ILE 34 HG12 0.07 -0.04 -0.06 -0.04 1.49 1.42 3i3mA1 ILE 34 HG13 0.04 0.09 0.03 -0.04 1.21 1.34 3i3mA1 ILE 34 HG23 0.06 0.03 -0.05 -0.04 0.93 0.93 3i3mA1 ILE 34 HD13 0.13 -0.01 -0.16 -0.04 0.88 0.80 3i3mA1 ARG 35 H 0.05 0.44 -0.18 -0.55 8.46 8.22 3i3mA1 ARG 35 HA 0.04 0.05 0.44 -0.75 4.34 4.11 3i3mA1 ARG 35 HB2 0.04 0.09 0.19 -0.04 1.90 2.19 3i3mA1 ARG 35 HB3 0.03 -0.05 0.04 -0.04 1.80 1.78 3i3mA1 ARG 35 HG2 0.03 -0.02 0.05 -0.04 1.67 1.69 3i3mA1 ARG 35 HG3 0.03 0.30 0.11 -0.04 1.67 2.07 3i3mA1 ARG 35 HD2 0.03 -0.05 -0.01 -0.04 3.22 3.14 3i3mA1 ARG 35 HD3 0.02 -0.02 0.00 -0.04 3.22 3.19 3i3mA1 ASP 36 H 0.09 0.51 -0.18 -0.55 8.40 8.27 3i3mA1 ASP 36 HA -0.01 0.03 0.51 -0.75 4.63 4.40 3i3mA1 ASP 36 HB2 0.24 0.13 0.12 -0.04 2.71 3.16 3i3mA1 ASP 36 HB3 -0.17 -0.05 0.06 -0.04 2.70 2.49 3i3mA1 ILE 37 H 0.11 0.41 -0.25 -0.55 8.25 7.97 3i3mA1 ILE 37 HA 0.09 0.02 0.40 -0.75 4.18 3.94 3i3mA1 ILE 37 HB -0.10 0.15 0.17 -0.04 1.89 2.07 3i3mA1 ILE 37 HG12 0.15 -0.03 -0.05 -0.04 1.49 1.52 3i3mA1 ILE 37 HG13 0.17 0.19 -0.02 -0.04 1.21 1.50 3i3mA1 ILE 37 HG23 -0.15 -0.01 -0.21 -0.04 0.93 0.52 3i3mA1 ILE 37 HD13 -0.32 -0.02 -0.14 -0.04 0.88 0.36 3i3mA1 ASN 38 H 0.02 0.48 -0.20 -0.55 8.53 8.28 3i3mA1 ASN 38 HA 0.07 0.02 0.34 -0.75 4.76 4.44 3i3mA1 ASN 38 HB2 0.03 0.18 0.17 -0.04 2.88 3.22 3i3mA1 ASN 38 HB3 0.05 -0.04 0.00 -0.04 2.79 2.76 3i3mA1 ASN 38 HD21 0.07 -0.04 -0.03 -0.04 7.03 6.99 3i3mA1 ASN 38 HD22 0.05 -0.05 0.03 -0.04 7.74 7.73 3i3mA1 ASP 39 H -0.00 0.31 -0.25 -0.55 8.40 7.91 3i3mA1 ASP 39 HA -0.01 0.04 0.45 -0.75 4.63 4.37 3i3mA1 ASP 39 HB2 -0.04 0.04 0.19 -0.04 2.71 2.85 3i3mA1 ASP 39 HB3 -0.04 -0.03 -0.00 -0.04 2.70 2.59 3i3mA1 VAL 40 H -0.07 0.56 -0.12 -0.55 8.24 8.06 3i3mA1 VAL 40 HA -0.06 -0.01 0.48 -0.75 4.13 3.78 3i3mA1 VAL 40 HB -0.10 0.10 0.19 -0.04 2.12 2.27 3i3mA1 VAL 40 HG13 -0.07 -0.00 -0.12 -0.04 0.97 0.73 3i3mA1 VAL 40 HG23 -0.23 0.02 0.05 -0.04 0.95 0.74 3i3mA1 ALA 41 H -0.06 0.61 -0.13 -0.55 8.40 8.27 3i3mA1 ALA 41 HA -0.13 0.35 0.21 -0.75 4.34 4.01 3i3mA1 ALA 41 HB3 -0.02 -0.03 0.03 -0.04 1.41 1.35 3i3mA1 SER 42 H -0.01 0.30 -0.58 -0.55 8.46 7.62 3i3mA1 SER 42 HA 0.02 -0.01 0.39 -0.75 4.49 4.13 3i3mA1 SER 42 HB2 -0.00 0.20 0.14 -0.04 3.95 4.25 3i3mA1 SER 42 HB3 0.00 -0.09 0.03 -0.04 3.93 3.83 3i3mA1 GLN 43 H -0.01 0.34 -0.23 -0.55 8.47 8.02 3i3mA1 GLN 43 HA -0.02 0.07 0.72 -0.75 4.36 4.38 3i3mA1 GLN 43 HB2 -0.02 -0.08 0.09 -0.04 2.15 2.10 3i3mA1 GLN 43 HB3 -0.01 0.07 0.18 -0.04 2.02 2.23 3i3mA1 GLN 43 HG2 -0.04 0.05 -0.16 -0.04 2.40 2.21 3i3mA1 GLN 43 HG3 -0.03 -0.06 0.05 -0.04 2.39 2.31 3i3mA1 GLN 43 HE21 -0.01 -0.07 -0.23 -0.04 6.97 6.62 3i3mA1 GLN 43 HE22 -0.05 0.20 -0.10 -0.04 7.69 7.70 3i3mA1 SER 44 H -0.00 0.56 0.10 -0.55 8.46 8.57 3i3mA1 SER 44 HA -0.02 0.12 0.89 -0.75 4.49 4.73 3i3mA1 SER 44 HB2 0.16 0.05 0.26 -0.04 3.95 4.38 3i3mA1 SER 44 HB3 0.27 -0.07 0.16 -0.04 3.93 4.25 3i3mA1 PRO 45 HA 0.01 0.07 0.49 -0.51 4.44 4.49 3i3mA1 PRO 45 HB2 0.06 -0.01 -0.04 -0.04 2.28 2.25 3i3mA1 PRO 45 HB3 0.07 -0.04 0.10 -0.04 2.02 2.10 3i3mA1 PRO 45 HG2 0.02 -0.05 0.01 -0.04 2.03 1.97 3i3mA1 PRO 45 HG3 0.02 0.16 -0.03 -0.04 2.03 2.14 3i3mA1 PRO 45 HD2 -0.00 -0.04 0.11 -0.04 3.68 3.71 3i3mA1 PRO 45 HD3 -0.01 0.37 -0.23 -0.04 3.65 3.74 3i3mA1 PHE 46 H 0.21 0.03 0.15 -0.55 8.34 8.17 3i3mA1 PHE 46 HA 0.09 0.22 0.39 -0.75 4.62 4.57 3i3mA1 PHE 46 HB2 0.08 -0.05 0.08 -0.04 3.15 3.22 3i3mA1 PHE 46 HB3 0.07 -0.05 -0.12 -0.04 3.06 2.92 3i3mA1 PHE 46 HD2 0.09 -0.01 -0.25 -0.04 7.28 7.07 3i3mA1 PHE 46 HE2 0.09 0.02 -0.27 -0.04 7.38 7.18 3i3mA1 PHE 46 HZ 0.01 -0.06 -0.19 -0.04 7.32 7.04 3i3mA1 ARG 47 H 0.22 0.57 0.43 -0.55 8.46 9.13 3i3mA1 ARG 47 HA 0.12 0.09 0.61 -0.75 4.34 4.42 3i3mA1 ARG 47 HB2 0.08 -0.03 0.06 -0.04 1.90 1.97 3i3mA1 ARG 47 HB3 0.10 0.14 -0.25 -0.04 1.80 1.75 3i3mA1 ARG 47 HG2 0.11 -0.08 -0.46 -0.04 1.67 1.20 3i3mA1 ARG 47 HG3 0.09 -0.04 -0.10 -0.04 1.67 1.58 3i3mA1 ARG 47 HD2 0.16 0.08 0.24 -0.04 3.22 3.67 3i3mA1 ARG 47 HD3 0.18 -0.12 -0.02 -0.04 3.22 3.22 3i3mA1 GLN 48 H 0.08 0.18 0.11 -0.55 8.47 8.29 3i3mA1 GLN 48 HA 0.08 0.20 0.91 -0.75 4.36 4.79 3i3mA1 GLN 48 HB2 0.05 -0.10 0.18 -0.04 2.15 2.25 3i3mA1 GLN 48 HB3 0.05 0.17 0.06 -0.04 2.02 2.27 3i3mA1 GLN 48 HG2 0.03 0.18 -0.38 -0.04 2.40 2.19 3i3mA1 GLN 48 HG3 0.05 -0.17 -0.13 -0.04 2.39 2.10 3i3mA1 GLN 48 HE21 0.03 -0.13 -0.01 -0.04 6.97 6.81 3i3mA1 GLN 48 HE22 0.03 0.53 0.11 -0.04 7.69 8.32 3i3mA1 MET 49 H 0.11 0.19 0.20 -0.55 8.47 8.42 3i3mA1 MET 49 HA 0.08 0.09 0.47 -0.75 4.52 4.40 3i3mA1 MET 49 HB2 0.15 -0.03 0.04 -0.04 2.15 2.27 3i3mA1 MET 49 HB3 0.08 -0.01 0.03 -0.04 2.03 2.08 3i3mA1 MET 49 HG2 0.11 0.02 -0.01 -0.04 2.63 2.72 3i3mA1 MET 49 HG3 0.14 0.09 0.07 -0.04 2.56 2.83 3i3mA1 MET 49 HE3 0.18 0.06 -0.00 -0.04 2.10 2.29 3i3mA1 VAL 50 H 0.06 0.18 0.12 -0.55 8.24 8.05 3i3mA1 VAL 50 HA 0.09 0.29 0.74 -0.75 4.13 4.50 3i3mA1 VAL 50 HB 0.04 -0.01 0.03 -0.04 2.12 2.14 3i3mA1 VAL 50 HG13 0.04 0.03 -0.30 -0.04 0.97 0.70 3i3mA1 VAL 50 HG23 0.04 0.01 -0.13 -0.04 0.95 0.82 3i3mA1 THR 51 H 0.15 0.61 0.27 -0.55 8.28 8.76 3i3mA1 THR 51 HA 0.19 0.12 0.38 -0.75 4.39 4.33 3i3mA1 THR 51 HB 0.17 0.02 0.16 -0.04 4.32 4.63 3i3mA1 THR 51 HG23 0.21 0.07 0.04 -0.04 1.22 1.50 3i3mA1 PRO 52 HA -0.02 0.35 0.39 -0.51 4.44 4.64 3i3mA1 PRO 52 HB2 -0.13 0.03 0.06 -0.04 2.28 2.20 3i3mA1 PRO 52 HB3 -0.12 -0.09 0.13 -0.04 2.02 1.89 3i3mA1 PRO 52 HG2 -0.43 -0.05 0.08 -0.04 2.03 1.60 3i3mA1 PRO 52 HG3 -0.10 0.21 0.04 -0.04 2.03 2.14 3i3mA1 PRO 52 HD2 -0.05 0.08 0.21 -0.04 3.68 3.88 3i3mA1 PRO 52 HD3 0.15 0.13 0.20 -0.04 3.65 4.09 3i3mA1 GLY 53 H 0.08 -0.10 -0.63 -0.55 8.43 7.24 3i3mA1 GLY 53 HA2 0.06 0.17 0.59 -0.51 4.01 4.33 3i3mA1 GLY 53 HA3 0.12 -0.05 0.22 -0.51 4.01 3.80 3i3mA1 GLY 54 H 0.11 0.62 -0.25 -0.55 8.43 8.37 3i3mA1 GLY 54 HA2 0.02 0.06 0.19 -0.51 4.01 3.77 3i3mA1 GLY 54 HA3 -0.01 0.14 0.64 -0.51 4.01 4.26 3i3mA1 TYR 55 H 0.26 -0.01 0.05 -0.55 8.29 8.04 3i3mA1 TYR 55 HA 0.03 0.24 1.00 -0.75 4.56 5.08 3i3mA1 TYR 55 HB2 0.05 -0.11 0.00 -0.04 3.06 2.96 3i3mA1 TYR 55 HB3 0.04 0.10 -0.09 -0.04 2.98 2.99 3i3mA1 TYR 55 HD2 0.02 -0.08 -0.34 -0.04 7.15 6.71 3i3mA1 TYR 55 HE2 0.01 0.05 -0.06 -0.04 6.85 6.81 3i3mA1 THR 56 H 0.07 0.16 0.12 -0.55 8.28 8.08 3i3mA1 THR 56 HA 0.08 0.19 0.57 -0.75 4.39 4.47 3i3mA1 THR 56 HB 0.05 -0.06 0.12 -0.04 4.32 4.39 3i3mA1 THR 56 HG23 0.05 0.07 -0.16 -0.04 1.22 1.13 3i3mA1 MET 57 H 0.09 0.68 0.28 -0.55 8.47 8.97 3i3mA1 MET 57 HA 0.08 -0.02 0.53 -0.75 4.52 4.35 3i3mA1 MET 57 HB2 0.08 0.07 0.20 -0.04 2.15 2.45 3i3mA1 MET 57 HB3 0.04 -0.11 0.13 -0.04 2.03 2.05 3i3mA1 MET 57 HG2 0.10 -0.06 0.04 -0.04 2.63 2.67 3i3mA1 MET 57 HG3 0.13 0.11 0.06 -0.04 2.56 2.81 3i3mA1 MET 57 HE3 -0.00 -0.00 -0.01 -0.04 2.10 2.05 3i3mA1 SER 58 H 0.03 0.10 0.25 -0.55 8.46 8.29 3i3mA1 SER 58 HA 0.02 0.13 0.51 -0.75 4.49 4.40 3i3mA1 SER 58 HB2 0.02 0.01 0.12 -0.04 3.95 4.06 3i3mA1 SER 58 HB3 0.04 0.04 0.15 -0.04 3.93 4.12 3i3mA1 VAL 59 H -0.04 0.00 -0.03 -0.55 8.24 7.61 3i3mA1 VAL 59 HA -0.22 0.16 0.67 -0.75 4.13 3.99 3i3mA1 VAL 59 HB -0.16 -0.07 0.04 -0.04 2.12 1.90 3i3mA1 VAL 59 HG13 -0.37 0.02 -0.24 -0.04 0.97 0.34 3i3mA1 VAL 59 HG23 -0.53 0.02 -0.18 -0.04 0.95 0.22 3i3mA1 ALA 60 H -0.12 0.52 0.36 -0.55 8.40 8.61 3i3mA1 ALA 60 HA 0.08 0.16 0.61 -0.75 4.34 4.43 3i3mA1 ALA 60 HB3 0.03 -0.01 -0.02 -0.04 1.41 1.36 3i3mA1 MET 61 H 0.20 0.73 0.43 -0.55 8.47 9.29 3i3mA1 MET 61 HA 0.31 0.38 1.24 -0.75 4.52 5.69 3i3mA1 MET 61 HB2 0.15 -0.03 0.08 -0.04 2.15 2.31 3i3mA1 MET 61 HB3 0.09 0.03 0.15 -0.04 2.03 2.26 3i3mA1 MET 61 HG2 0.03 0.00 -0.19 -0.04 2.63 2.43 3i3mA1 MET 61 HG3 0.06 -0.04 -0.52 -0.04 2.56 2.02 3i3mA1 MET 61 HE3 -0.20 -0.02 -0.12 -0.04 2.10 1.73 3i3mA1 THR 62 H 0.01 0.55 0.48 -0.55 8.28 8.78 3i3mA1 THR 62 HA 0.09 0.10 0.45 -0.75 4.39 4.26 3i3mA1 THR 62 HB -0.30 0.10 -0.15 -0.04 4.32 3.94 3i3mA1 THR 62 HG23 -0.58 -0.03 -0.16 -0.04 1.22 0.42 3i3mA1 ASN 63 H -0.11 0.30 0.26 -0.55 8.53 8.44 3i3mA1 ASN 63 HA -0.29 0.22 1.13 -0.75 4.76 5.07 3i3mA1 ASN 63 HB2 -2.48 -0.01 0.00 -0.04 2.88 0.35 3i3mA1 ASN 63 HB3 -0.84 0.09 0.10 -0.04 2.79 2.10 3i3mA1 ASN 63 HD21 -0.30 0.37 -0.03 -0.04 7.03 7.03 3i3mA1 ASN 63 HD22 -1.44 -0.03 -0.16 -0.04 7.74 6.07 3i3mA1 CYS 64 H -0.19 0.50 0.39 -0.55 8.50 8.65 3i3mA1 CYS 64 HA 0.04 0.30 0.55 -0.75 4.58 4.72 3i3mA1 CYS 64 HB2 -0.09 0.14 -0.21 -0.04 2.97 2.77 3i3mA1 CYS 64 HB3 -0.08 0.04 -0.08 -0.04 2.97 2.81 3i3mA1 GLY 65 H 0.03 0.63 0.10 -0.55 8.43 8.64 3i3mA1 GLY 65 HA2 0.03 -0.18 0.31 -0.51 4.01 3.66 3i3mA1 GLY 65 HA3 0.03 0.10 0.71 -0.51 4.01 4.34 3i3mA1 HIS 66 H 0.13 0.13 0.18 -0.55 8.41 8.30 3i3mA1 HIS 66 HA 0.07 0.09 0.47 -0.75 4.63 4.51 3i3mA1 HIS 66 HB2 0.01 -0.05 0.16 -0.04 3.26 3.34 3i3mA1 HIS 66 HB3 0.01 0.04 0.25 -0.04 3.20 3.45 3i3mA1 HIS 66 HD2 0.05 0.04 0.13 -0.04 6.97 7.15 3i3mA1 HIS 66 HE1 0.03 -0.03 -0.03 -0.04 7.75 7.67 3i3mA1 LEU 67 H -0.00 0.50 0.15 -0.55 8.37 8.47 3i3mA1 LEU 67 HA -0.05 0.28 0.82 -0.75 4.35 4.65 3i3mA1 LEU 67 HB2 -0.08 -0.09 -0.09 -0.04 1.64 1.34 3i3mA1 LEU 67 HB3 0.08 -0.02 -0.17 -0.04 1.64 1.49 3i3mA1 LEU 67 HG -0.32 -0.06 -0.36 -0.04 1.64 0.85 3i3mA1 LEU 67 HD13 -0.06 -0.04 -0.20 -0.04 0.93 0.59 3i3mA1 LEU 67 HD23 -0.19 0.05 -0.26 -0.04 0.89 0.45 3i3mA1 GLY 68 H 0.07 0.49 0.20 -0.55 8.43 8.64 3i3mA1 GLY 68 HA2 -0.41 0.09 0.88 -0.51 4.01 4.06 3i3mA1 GLY 68 HA3 -1.33 0.09 0.20 -0.51 4.01 2.46 3i3mA1 TRP 69 H -0.02 0.11 0.08 -0.55 7.97 7.59 3i3mA1 TRP 69 HA -0.77 0.11 0.52 -0.75 4.62 3.72 3i3mA1 TRP 69 HB2 -0.28 -0.04 0.02 -0.04 3.23 2.90 3i3mA1 TRP 69 HB3 -0.24 -0.01 0.07 -0.04 3.23 3.01 3i3mA1 TRP 69 HD1 -0.77 -0.02 -0.11 -0.04 7.22 6.28 3i3mA1 TRP 69 HE1 -0.21 -0.04 -0.06 -0.04 10.20 9.84 3i3mA1 TRP 69 HE3 -0.17 -0.00 -0.26 -0.04 7.59 7.12 3i3mA1 TRP 69 HZ2 -1.60 -0.03 -0.04 -0.04 7.44 5.73 3i3mA1 TRP 69 HZ3 -0.14 -0.02 -0.14 -0.04 7.13 6.79 3i3mA1 TRP 69 HH2 -0.51 -0.03 -0.10 -0.04 7.19 6.52 3i3mA1 THR 70 H -0.91 0.60 0.41 -0.55 8.28 7.83 3i3mA1 THR 70 HA -0.31 0.11 0.77 -0.75 4.39 4.21 3i3mA1 THR 70 HB -0.06 -0.02 0.12 -0.04 4.32 4.32 3i3mA1 THR 70 HG23 0.25 0.03 -0.32 -0.04 1.22 1.14 3i3mA1 THR 71 H -0.19 0.16 0.17 -0.55 8.28 7.88 3i3mA1 THR 71 HA -0.19 0.09 0.88 -0.75 4.39 4.41 3i3mA1 THR 71 HB 0.04 0.05 0.03 -0.04 4.32 4.40 3i3mA1 THR 71 HG23 -0.05 -0.04 -0.20 -0.04 1.22 0.89 3i3mA1 HIS 72 H 0.01 0.20 0.05 -0.55 8.41 8.14 3i3mA1 HIS 72 HA -0.05 0.17 0.75 -0.75 4.63 4.75 3i3mA1 HIS 72 HB2 -0.08 0.05 -0.19 -0.04 3.26 3.01 3i3mA1 HIS 72 HB3 -0.07 0.14 -0.13 -0.04 3.20 3.09 3i3mA1 HIS 72 HD2 -0.03 0.08 -0.07 -0.04 6.97 6.90 3i3mA1 HIS 72 HE1 -0.02 0.01 0.03 -0.04 7.75 7.73 3i3mA1 ARG 73 H 0.10 0.16 0.09 -0.55 8.46 8.25 3i3mA1 ARG 73 HA -0.04 0.08 0.35 -0.75 4.34 3.97 3i3mA1 ARG 73 HB2 -0.40 -0.04 0.10 -0.04 1.90 1.52 3i3mA1 ARG 73 HB3 -0.13 0.04 0.03 -0.04 1.80 1.70 3i3mA1 ARG 73 HG2 -0.01 0.03 0.06 -0.04 1.67 1.71 3i3mA1 ARG 73 HG3 0.06 -0.02 0.10 -0.04 1.67 1.77 3i3mA1 ARG 73 HD2 0.01 0.00 0.02 -0.04 3.22 3.21 3i3mA1 ARG 73 HD3 -0.04 -0.01 0.03 -0.04 3.22 3.16 3i3mA1 GLN 74 H -0.40 0.05 -0.47 -0.55 8.47 7.10 3i3mA1 GLN 74 HA -0.12 0.13 0.78 -0.75 4.36 4.39 3i3mA1 GLN 74 HB2 -0.12 0.09 -0.11 -0.04 2.15 1.98 3i3mA1 GLN 74 HB3 -0.17 -0.05 0.09 -0.04 2.02 1.84 3i3mA1 GLN 74 HG2 -0.07 -0.03 0.01 -0.04 2.40 2.26 3i3mA1 GLN 74 HG3 -0.09 -0.01 -0.08 -0.04 2.39 2.18 3i3mA1 GLN 74 HE21 -0.08 -0.04 -0.05 -0.04 6.97 6.76 3i3mA1 GLN 74 HE22 -0.09 -0.01 -0.23 -0.04 7.69 7.32 3i3mA1 GLY 75 H -0.17 0.11 0.03 -0.55 8.43 7.85 3i3mA1 GLY 75 HA2 -0.24 -0.07 0.42 -0.51 4.01 3.61 3i3mA1 GLY 75 HA3 -0.09 0.28 0.92 -0.51 4.01 4.61 3i3mA1 TYR 76 H -0.30 0.06 0.19 -0.55 8.29 7.69 3i3mA1 TYR 76 HA -0.37 0.14 0.69 -0.75 4.56 4.26 3i3mA1 TYR 76 HB2 0.06 -0.02 0.06 -0.04 3.06 3.12 3i3mA1 TYR 76 HB3 -0.45 0.06 0.12 -0.04 2.98 2.67 3i3mA1 TYR 76 HD2 -0.02 0.03 0.03 -0.04 7.15 7.15 3i3mA1 TYR 76 HE2 0.15 -0.01 0.03 -0.04 6.85 6.98 3i3mA1 LEU 77 H -0.52 0.61 0.37 -0.55 8.37 8.28 3i3mA1 LEU 77 HA -0.04 0.05 0.45 -0.75 4.35 4.06 3i3mA1 LEU 77 HB2 0.01 -0.01 0.11 -0.04 1.64 1.71 3i3mA1 LEU 77 HB3 -0.00 0.19 -0.19 -0.04 1.64 1.59 3i3mA1 LEU 77 HG -0.04 -0.03 -0.18 -0.04 1.64 1.36 3i3mA1 LEU 77 HD13 -0.11 0.09 -0.30 -0.04 0.93 0.56 3i3mA1 LEU 77 HD23 -0.09 0.03 -0.50 -0.04 0.89 0.29 3i3mA1 TYR 78 H 0.16 0.18 0.17 -0.55 8.29 8.25 3i3mA1 TYR 78 HA -0.02 0.36 0.91 -0.75 4.56 5.06 3i3mA1 TYR 78 HB2 0.03 0.03 0.05 -0.04 3.06 3.12 3i3mA1 TYR 78 HB3 0.00 -0.06 -0.13 -0.04 2.98 2.76 3i3mA1 TYR 78 HD2 0.06 0.04 -0.31 -0.04 7.15 6.90 3i3mA1 TYR 78 HE2 0.17 -0.02 -0.27 -0.04 6.85 6.68 3i3mA1 SER 79 H 0.19 0.49 0.31 -0.55 8.46 8.89 3i3mA1 SER 79 HA 0.08 0.16 0.74 -0.75 4.49 4.72 3i3mA1 SER 79 HB2 0.03 0.05 -0.17 -0.04 3.95 3.81 3i3mA1 SER 79 HB3 0.18 0.11 0.01 -0.04 3.93 4.19 3i3mA1 PRO 80 HA 0.16 0.37 0.77 -0.51 4.44 5.23 3i3mA1 PRO 80 HB2 0.06 -0.00 0.13 -0.04 2.28 2.43 3i3mA1 PRO 80 HB3 -0.18 0.03 0.15 -0.04 2.02 1.98 3i3mA1 PRO 80 HG2 0.01 0.04 -0.01 -0.04 2.03 2.03 3i3mA1 PRO 80 HG3 0.04 0.01 0.06 -0.04 2.03 2.10 3i3mA1 PRO 80 HD2 0.03 0.11 0.24 -0.04 3.68 4.01 3i3mA1 PRO 80 HD3 0.00 0.11 0.11 -0.04 3.65 3.83 3i3mA1 ILE 81 H 0.03 0.05 -0.31 -0.55 8.25 7.48 3i3mA1 ILE 81 HA -0.34 0.20 0.79 -0.75 4.18 4.08 3i3mA1 ILE 81 HB -0.10 -0.05 -0.07 -0.04 1.89 1.62 3i3mA1 ILE 81 HG12 -0.05 -0.11 -0.31 -0.04 1.49 0.98 3i3mA1 ILE 81 HG13 -0.07 0.00 -0.14 -0.04 1.21 0.95 3i3mA1 ILE 81 HG23 -0.20 0.01 -0.52 -0.04 0.93 0.18 3i3mA1 ILE 81 HD13 -0.11 0.04 -0.28 -0.04 0.88 0.50 3i3mA1 ASP 82 H -0.87 0.72 0.12 -0.55 8.40 7.83 3i3mA1 ASP 82 HA -1.73 0.12 0.48 -0.75 4.63 2.74 3i3mA1 ASP 82 HB2 -1.69 0.11 0.04 -0.04 2.71 1.12 3i3mA1 ASP 82 HB3 -0.68 -0.02 0.22 -0.04 2.70 2.18 3i3mA1 PRO 83 HA -0.14 0.10 0.39 -0.51 4.44 4.28 3i3mA1 PRO 83 HB2 -0.05 0.02 0.03 -0.04 2.28 2.24 3i3mA1 PRO 83 HB3 -0.08 0.04 0.07 -0.04 2.02 2.02 3i3mA1 PRO 83 HG2 0.01 -0.00 0.04 -0.04 2.03 2.04 3i3mA1 PRO 83 HG3 0.03 0.06 0.07 -0.04 2.03 2.15 3i3mA1 PRO 83 HD2 -0.01 0.05 0.24 -0.04 3.68 3.91 3i3mA1 PRO 83 HD3 0.02 0.32 0.24 -0.04 3.65 4.19 3i3mA1 GLN 84 H -0.17 0.03 -0.32 -0.55 8.47 7.47 3i3mA1 GLN 84 HA -0.05 0.18 0.72 -0.75 4.36 4.46 3i3mA1 GLN 84 HB2 -0.01 -0.02 0.02 -0.04 2.15 2.10 3i3mA1 GLN 84 HB3 -0.06 -0.01 0.07 -0.04 2.02 1.98 3i3mA1 GLN 84 HG2 -0.03 0.04 -0.24 -0.04 2.40 2.13 3i3mA1 GLN 84 HG3 -0.01 -0.02 0.02 -0.04 2.39 2.34 3i3mA1 GLN 84 HE21 0.04 0.04 -0.08 -0.04 6.97 6.94 3i3mA1 GLN 84 HE22 0.01 0.02 -0.06 -0.04 7.69 7.61 3i3mA1 THR 85 H -0.21 0.01 -0.01 -0.55 8.28 7.52 3i3mA1 THR 85 HA -0.09 0.17 0.67 -0.75 4.39 4.39 3i3mA1 THR 85 HB -0.11 0.03 0.12 -0.04 4.32 4.32 3i3mA1 THR 85 HG23 -0.10 0.06 0.12 -0.04 1.22 1.26 3i3mA1 ASN 86 H -0.21 0.38 -0.11 -0.55 8.53 8.04 3i3mA1 ASN 86 HA -0.16 0.05 0.20 -0.75 4.76 4.09 3i3mA1 ASN 86 HB2 -0.08 0.24 -0.02 -0.04 2.88 2.97 3i3mA1 ASN 86 HB3 -0.08 -0.09 0.16 -0.04 2.79 2.73 3i3mA1 ASN 86 HD21 -0.07 0.02 -0.04 -0.04 7.03 6.90 3i3mA1 ASN 86 HD22 -0.09 -0.06 -0.03 -0.04 7.74 7.52 3i3mA1 LYS 87 H -0.24 0.04 -0.21 -0.55 8.42 7.46 3i3mA1 LYS 87 HA -0.12 0.15 0.80 -0.75 4.32 4.40 3i3mA1 LYS 87 HB2 -0.15 0.02 -0.05 -0.04 1.87 1.66 3i3mA1 LYS 87 HB3 -0.10 0.01 0.09 -0.04 1.79 1.75 3i3mA1 LYS 87 HG2 -0.08 0.01 -0.14 -0.04 1.46 1.21 3i3mA1 LYS 87 HG3 -0.10 0.20 -0.31 -0.04 1.46 1.20 3i3mA1 LYS 87 HD2 -0.06 -0.05 0.00 -0.04 1.69 1.54 3i3mA1 LYS 87 HD3 -0.06 -0.04 -0.00 -0.04 1.68 1.54 3i3mA1 LYS 87 HE2 -0.07 0.02 0.04 -0.04 2.99 2.93 3i3mA1 LYS 87 HE3 -0.08 0.04 -0.00 -0.04 2.99 2.91 3i3mA1 PRO 88 HA -0.19 0.22 0.64 -0.51 4.44 4.60 3i3mA1 PRO 88 HB2 -0.01 0.02 0.01 -0.04 2.28 2.26 3i3mA1 PRO 88 HB3 0.02 0.07 0.16 -0.04 2.02 2.23 3i3mA1 PRO 88 HG2 -0.02 -0.02 0.08 -0.04 2.03 2.03 3i3mA1 PRO 88 HG3 -0.04 0.02 0.06 -0.04 2.03 2.03 3i3mA1 PRO 88 HD2 -0.07 0.09 0.18 -0.04 3.68 3.84 3i3mA1 PRO 88 HD3 -0.08 0.12 0.21 -0.04 3.65 3.86 3i3mA1 TRP 89 H 0.05 0.30 0.17 -0.55 7.97 7.94 3i3mA1 TRP 89 HA -0.04 0.06 0.50 -0.75 4.62 4.39 3i3mA1 TRP 89 HB2 -0.02 0.14 -0.12 -0.04 3.23 3.20 3i3mA1 TRP 89 HB3 -0.03 0.13 -0.13 -0.04 3.23 3.17 3i3mA1 TRP 89 HD1 -0.04 0.11 -0.20 -0.04 7.22 7.05 3i3mA1 TRP 89 HE1 -0.03 0.21 -0.26 -0.04 10.20 10.08 3i3mA1 TRP 89 HE3 -0.05 0.23 0.13 -0.04 7.59 7.86 3i3mA1 TRP 89 HZ2 -0.04 0.06 -0.12 -0.04 7.44 7.29 3i3mA1 TRP 89 HZ3 -0.04 0.05 0.09 -0.04 7.13 7.19 3i3mA1 TRP 89 HH2 -0.02 0.00 -0.01 -0.04 7.19 7.13 3i3mA1 PRO 90 HA 0.03 0.01 0.46 -0.51 4.44 4.43 3i3mA1 PRO 90 HB2 -0.01 -0.01 0.12 -0.04 2.28 2.34 3i3mA1 PRO 90 HB3 -0.02 -0.03 0.16 -0.04 2.02 2.09 3i3mA1 PRO 90 HG2 0.03 0.15 0.27 -0.04 2.03 2.43 3i3mA1 PRO 90 HG3 0.03 0.01 0.15 -0.04 2.03 2.17 3i3mA1 PRO 90 HD2 0.25 0.37 0.40 -0.04 3.68 4.66 3i3mA1 PRO 90 HD3 0.20 0.11 0.27 -0.04 3.65 4.19 3i3mA1 ALA 91 H -0.00 0.06 0.14 -0.55 8.40 8.05 3i3mA1 ALA 91 HA 0.02 0.09 0.44 -0.75 4.34 4.15 3i3mA1 ALA 91 HB3 -0.02 0.00 0.06 -0.04 1.41 1.40 3i3mA1 MET 92 H -0.02 0.08 0.11 -0.55 8.47 8.09 3i3mA1 MET 92 HA -0.08 0.12 0.35 -0.75 4.52 4.16 3i3mA1 MET 92 HB2 0.03 -0.03 0.02 -0.04 2.15 2.13 3i3mA1 MET 92 HB3 -0.04 -0.02 0.09 -0.04 2.03 2.02 3i3mA1 MET 92 HG2 0.18 0.01 -0.11 -0.04 2.63 2.66 3i3mA1 MET 92 HG3 0.16 0.10 -0.25 -0.04 2.56 2.53 3i3mA1 MET 92 HE3 0.23 0.01 -0.28 -0.04 2.10 2.02 3i3mA1 PRO 93 HA -0.12 0.11 0.42 -0.51 4.44 4.34 3i3mA1 PRO 93 HB2 -0.38 -0.24 0.02 -0.04 2.28 1.64 3i3mA1 PRO 93 HB3 -0.21 0.03 0.11 -0.04 2.02 1.91 3i3mA1 PRO 93 HG2 -1.22 0.07 0.00 -0.04 2.03 0.84 3i3mA1 PRO 93 HG3 -0.39 0.16 0.06 -0.04 2.03 1.81 3i3mA1 PRO 93 HD2 -0.95 0.00 0.12 -0.04 3.68 2.82 3i3mA1 PRO 93 HD3 -0.41 0.33 0.22 -0.04 3.65 3.75 3i3mA1 GLN 94 H -0.01 0.19 0.16 -0.55 8.47 8.26 3i3mA1 GLN 94 HA 0.06 0.14 0.39 -0.75 4.36 4.20 3i3mA1 GLN 94 HB2 0.01 0.07 0.14 -0.04 2.15 2.33 3i3mA1 GLN 94 HB3 0.03 -0.04 0.10 -0.04 2.02 2.07 3i3mA1 GLN 94 HG2 0.05 -0.04 -0.13 -0.04 2.40 2.24 3i3mA1 GLN 94 HG3 0.04 0.05 0.03 -0.04 2.39 2.47 3i3mA1 GLN 94 HE21 0.01 0.02 -0.01 -0.04 6.97 6.95 3i3mA1 GLN 94 HE22 0.01 0.02 0.00 -0.04 7.69 7.68 3i3mA1 SER 95 H 0.10 0.10 -0.14 -0.55 8.46 7.97 3i3mA1 SER 95 HA 0.10 0.08 0.33 -0.75 4.49 4.25 3i3mA1 SER 95 HB2 0.11 0.03 0.01 -0.04 3.95 4.06 3i3mA1 SER 95 HB3 0.26 -0.00 -0.04 -0.04 3.93 4.10 3i3mA1 PHE 96 H 0.47 0.08 -0.43 -0.55 8.34 7.90 3i3mA1 PHE 96 HA 0.20 0.04 0.32 -0.75 4.62 4.42 3i3mA1 PHE 96 HB2 0.18 0.19 0.03 -0.04 3.15 3.51 3i3mA1 PHE 96 HB3 0.52 0.03 -0.14 -0.04 3.06 3.44 3i3mA1 PHE 96 HD2 0.06 -0.09 -0.11 -0.04 7.28 7.10 3i3mA1 PHE 96 HE2 -0.05 0.07 -0.07 -0.04 7.38 7.29 3i3mA1 PHE 96 HZ -0.04 0.03 -0.13 -0.04 7.32 7.13 3i3mA1 HIS 97 H 0.30 0.52 -0.16 -0.55 8.41 8.52 3i3mA1 HIS 97 HA -0.07 0.04 0.33 -0.75 4.63 4.17 3i3mA1 HIS 97 HB2 0.04 0.07 0.02 -0.04 3.26 3.35 3i3mA1 HIS 97 HB3 0.01 0.04 0.09 -0.04 3.20 3.29 3i3mA1 HIS 97 HD2 -0.03 -0.02 -0.07 -0.04 6.97 6.80 3i3mA1 HIS 97 HE1 -0.10 0.06 0.01 -0.04 7.75 7.67 3i3mA1 ASN 98 H 0.09 0.58 -0.15 -0.55 8.53 8.51 3i3mA1 ASN 98 HA -0.10 0.05 0.39 -0.75 4.76 4.36 3i3mA1 ASN 98 HB2 0.03 0.03 0.09 -0.04 2.88 2.99 3i3mA1 ASN 98 HB3 -0.00 -0.03 -0.01 -0.04 2.79 2.70 3i3mA1 ASN 98 HD21 0.04 -0.04 -0.04 -0.04 7.03 6.95 3i3mA1 ASN 98 HD22 0.04 -0.05 -0.08 -0.04 7.74 7.61 3i3mA1 LEU 99 H -0.01 0.55 -0.12 -0.55 8.37 8.25 3i3mA1 LEU 99 HA 0.03 0.01 0.42 -0.75 4.35 4.05 3i3mA1 LEU 99 HB2 0.01 0.01 0.11 -0.04 1.64 1.73 3i3mA1 LEU 99 HB3 -0.05 0.08 0.11 -0.04 1.64 1.74 3i3mA1 LEU 99 HG 0.01 -0.05 -0.06 -0.04 1.64 1.51 3i3mA1 LEU 99 HD13 0.02 -0.01 -0.29 -0.04 0.93 0.61 3i3mA1 LEU 99 HD23 0.13 -0.02 -0.01 -0.04 0.89 0.94 3i3mA1 CYS 100 H -0.33 0.66 -0.15 -0.55 8.50 8.13 3i3mA1 CYS 100 HA -0.38 -0.03 0.32 -0.75 4.58 3.74 3i3mA1 CYS 100 HB2 -1.86 0.00 0.06 -0.04 2.97 1.14 3i3mA1 CYS 100 HB3 -0.63 0.13 0.12 -0.04 2.97 2.55 3i3mA1 GLN 101 H -0.27 0.56 -0.11 -0.55 8.47 8.10 3i3mA1 GLN 101 HA -0.09 0.07 0.41 -0.75 4.36 4.00 3i3mA1 GLN 101 HB2 -0.20 0.05 0.15 -0.04 2.15 2.11 3i3mA1 GLN 101 HB3 -0.11 -0.04 -0.00 -0.04 2.02 1.83 3i3mA1 GLN 101 HG2 -0.24 -0.03 0.04 -0.04 2.40 2.12 3i3mA1 GLN 101 HG3 -0.25 0.12 0.07 -0.04 2.39 2.29 3i3mA1 GLN 101 HE21 -0.94 -0.14 0.08 -0.04 6.97 5.93 3i3mA1 GLN 101 HE22 -0.49 -0.01 0.00 -0.04 7.69 7.15 3i3mA1 ARG 102 H -0.04 0.50 -0.20 -0.55 8.46 8.17 3i3mA1 ARG 102 HA 0.05 0.01 0.43 -0.75 4.34 4.08 3i3mA1 ARG 102 HB2 0.14 0.12 0.19 -0.04 1.90 2.31 3i3mA1 ARG 102 HB3 0.26 -0.06 0.00 -0.04 1.80 1.97 3i3mA1 ARG 102 HG2 0.04 -0.05 0.04 -0.04 1.67 1.65 3i3mA1 ARG 102 HG3 0.01 0.06 0.07 -0.04 1.67 1.77 3i3mA1 ARG 102 HD2 -0.00 -0.06 -0.03 -0.04 3.22 3.09 3i3mA1 ARG 102 HD3 0.01 0.02 -0.12 -0.04 3.22 3.08 3i3mA1 ALA 103 H -0.01 0.61 -0.14 -0.55 8.40 8.31 3i3mA1 ALA 103 HA -0.77 -0.00 0.40 -0.75 4.34 3.21 3i3mA1 ALA 103 HB3 -0.29 0.01 0.02 -0.04 1.41 1.10 3i3mA1 ALA 104 H -0.08 0.67 -0.10 -0.55 8.40 8.35 3i3mA1 ALA 104 HA -0.07 -0.01 0.33 -0.75 4.34 3.84 3i3mA1 ALA 104 HB3 0.09 0.04 0.09 -0.04 1.41 1.59 3i3mA1 THR 105 H -0.01 0.63 -0.22 -0.55 8.28 8.14 3i3mA1 THR 105 HA 0.01 -0.08 0.14 -0.75 4.39 3.70 3i3mA1 THR 105 HB 0.02 0.11 0.14 -0.04 4.32 4.54 3i3mA1 THR 105 HG23 0.00 -0.03 -0.10 -0.04 1.22 1.05 3i3mA1 ALA 106 H -0.04 0.52 -0.19 -0.55 8.40 8.14 3i3mA1 ALA 106 HA -0.00 -0.01 0.38 -0.75 4.34 3.96 3i3mA1 ALA 106 HB3 -0.06 0.01 0.09 -0.04 1.41 1.42 3i3mA1 ALA 107 H -0.07 0.39 -0.44 -0.55 8.40 7.74 3i3mA1 ALA 107 HA -0.04 0.05 0.50 -0.75 4.34 4.09 3i3mA1 ALA 107 HB3 0.03 -0.01 0.02 -0.04 1.41 1.41 3i3mA1 GLY 108 H -0.05 0.39 -0.44 -0.55 8.43 7.79 3i3mA1 GLY 108 HA2 -0.14 -0.01 0.27 -0.51 4.01 3.62 3i3mA1 GLY 108 HA3 -0.28 0.12 0.77 -0.51 4.01 4.10 3i3mA1 TYR 109 H 0.05 0.68 -0.04 -0.55 8.29 8.43 3i3mA1 TYR 109 HA -0.04 0.15 0.82 -0.75 4.56 4.73 3i3mA1 TYR 109 HB2 -0.14 -0.00 0.10 -0.04 3.06 2.97 3i3mA1 TYR 109 HB3 -0.10 -0.08 0.08 -0.04 2.98 2.84 3i3mA1 TYR 109 HD2 -0.12 0.01 -0.15 -0.04 7.15 6.84 3i3mA1 TYR 109 HE2 -0.09 0.02 -0.13 -0.04 6.85 6.61 3i3mA1 PRO 110 HA 0.03 0.09 0.39 -0.51 4.44 4.44 3i3mA1 PRO 110 HB2 0.00 0.02 -0.02 -0.04 2.28 2.24 3i3mA1 PRO 110 HB3 -0.01 0.04 0.07 -0.04 2.02 2.09 3i3mA1 PRO 110 HG2 0.00 -0.02 0.00 -0.04 2.03 1.98 3i3mA1 PRO 110 HG3 -0.02 0.05 0.00 -0.04 2.03 2.01 3i3mA1 PRO 110 HD2 -0.04 0.20 0.02 -0.04 3.68 3.81 3i3mA1 PRO 110 HD3 -0.06 0.14 -0.28 -0.04 3.65 3.41 3i3mA1 ASP 111 H 0.07 0.11 -0.28 -0.55 8.40 7.75 3i3mA1 ASP 111 HA 0.04 0.24 0.74 -0.75 4.63 4.89 3i3mA1 ASP 111 HB2 0.06 0.01 -0.01 -0.04 2.71 2.72 3i3mA1 ASP 111 HB3 0.04 -0.01 0.11 -0.04 2.70 2.80 3i3mA1 PHE 112 H 0.20 0.30 -0.43 -0.55 8.34 7.86 3i3mA1 PHE 112 HA -0.02 -0.03 0.35 -0.75 4.62 4.15 3i3mA1 PHE 112 HB2 -0.03 0.04 0.05 -0.04 3.15 3.17 3i3mA1 PHE 112 HB3 -0.07 0.03 0.06 -0.04 3.06 3.03 3i3mA1 PHE 112 HD2 -0.11 -0.02 -0.09 -0.04 7.28 7.02 3i3mA1 PHE 112 HE2 -0.10 -0.08 -0.16 -0.04 7.38 7.00 3i3mA1 PHE 112 HZ -0.06 -0.03 -0.42 -0.04 7.32 6.77 3i3mA1 GLN 113 H -0.12 0.12 0.07 -0.55 8.47 7.99 3i3mA1 GLN 113 HA -0.26 0.20 0.82 -0.75 4.36 4.37 3i3mA1 GLN 113 HB2 -0.06 -0.06 0.17 -0.04 2.15 2.16 3i3mA1 GLN 113 HB3 -0.06 -0.02 0.05 -0.04 2.02 1.95 3i3mA1 GLN 113 HG2 -0.03 0.21 -0.34 -0.04 2.40 2.21 3i3mA1 GLN 113 HG3 -0.02 -0.07 -0.04 -0.04 2.39 2.22 3i3mA1 GLN 113 HE21 -0.05 -0.08 -0.04 -0.04 6.97 6.76 3i3mA1 GLN 113 HE22 -0.04 0.07 -0.31 -0.04 7.69 7.37 3i3mA1 PRO 114 HA -0.29 0.05 0.39 -0.51 4.44 4.08 3i3mA1 PRO 114 HB2 0.05 0.03 0.07 -0.04 2.28 2.38 3i3mA1 PRO 114 HB3 -0.45 0.02 -0.09 -0.04 2.02 1.46 3i3mA1 PRO 114 HG2 -0.02 -0.01 0.02 -0.04 2.03 1.97 3i3mA1 PRO 114 HG3 -0.29 0.03 -0.03 -0.04 2.03 1.69 3i3mA1 PRO 114 HD2 -0.37 0.14 0.10 -0.04 3.68 3.51 3i3mA1 PRO 114 HD3 -1.26 0.15 -0.22 -0.04 3.65 2.28 3i3mA1 ASP 115 H -0.04 0.36 0.52 -0.55 8.40 8.69 3i3mA1 ASP 115 HA 0.02 0.19 0.92 -0.75 4.63 5.00 3i3mA1 ASP 115 HB2 0.09 -0.05 0.24 -0.04 2.71 2.96 3i3mA1 ASP 115 HB3 0.01 0.13 0.04 -0.04 2.70 2.83 3i3mA1 ALA 116 H 0.03 0.31 0.27 -0.55 8.40 8.46 3i3mA1 ALA 116 HA -0.01 0.25 0.82 -0.75 4.34 4.64 3i3mA1 ALA 116 HB3 -0.02 -0.02 -0.07 -0.04 1.41 1.26 3i3mA1 CYS 117 H -0.09 0.58 0.32 -0.55 8.50 8.76 3i3mA1 CYS 117 HA -0.23 0.29 0.88 -0.75 4.58 4.77 3i3mA1 CYS 117 HB2 -0.13 -0.03 -0.14 -0.04 2.97 2.62 3i3mA1 CYS 117 HB3 -0.04 0.00 0.07 -0.04 2.97 2.96 3i3mA1 LEU 118 H -0.16 0.61 0.30 -0.55 8.37 8.57 3i3mA1 LEU 118 HA -0.15 0.19 0.96 -0.75 4.35 4.61 3i3mA1 LEU 118 HB2 -0.06 -0.07 0.12 -0.04 1.64 1.58 3i3mA1 LEU 118 HB3 -0.12 -0.01 0.22 -0.04 1.64 1.69 3i3mA1 LEU 118 HG -0.08 -0.00 -0.29 -0.04 1.64 1.23 3i3mA1 LEU 118 HD13 0.03 0.05 0.06 -0.04 0.93 1.02 3i3mA1 LEU 118 HD23 -0.36 -0.02 -0.08 -0.04 0.89 0.39 3i3mA1 ILE 119 H -0.07 0.78 0.42 -0.55 8.25 8.83 3i3mA1 ILE 119 HA 0.02 0.23 1.05 -0.75 4.18 4.72 3i3mA1 ILE 119 HB -0.04 -0.02 0.08 -0.04 1.89 1.87 3i3mA1 ILE 119 HG12 0.07 -0.05 -0.17 -0.04 1.49 1.30 3i3mA1 ILE 119 HG13 -0.03 0.05 -0.19 -0.04 1.21 1.00 3i3mA1 ILE 119 HG23 0.25 -0.01 -0.14 -0.04 0.93 0.99 3i3mA1 ILE 119 HD13 0.06 -0.01 -0.13 -0.04 0.88 0.76 3i3mA1 ASN 120 H 0.14 0.69 0.39 -0.55 8.53 9.20 3i3mA1 ASN 120 HA 0.13 0.31 1.04 -0.75 4.76 5.49 3i3mA1 ASN 120 HB2 0.19 -0.07 0.05 -0.04 2.88 3.01 3i3mA1 ASN 120 HB3 -0.19 0.00 -0.08 -0.04 2.79 2.48 3i3mA1 ASN 120 HD21 -0.03 -0.02 -0.17 -0.04 7.03 6.78 3i3mA1 ASN 120 HD22 0.11 -0.03 -0.15 -0.04 7.74 7.63 3i3mA1 ARG 121 H -0.04 0.78 0.36 -0.55 8.46 9.00 3i3mA1 ARG 121 HA -0.04 0.25 1.09 -0.75 4.34 4.88 3i3mA1 ARG 121 HB2 -0.85 -0.01 -0.07 -0.04 1.90 0.93 3i3mA1 ARG 121 HB3 -0.45 -0.04 0.15 -0.04 1.80 1.41 3i3mA1 ARG 121 HG2 -0.31 -0.01 -0.31 -0.04 1.67 0.99 3i3mA1 ARG 121 HG3 -0.63 0.00 -0.07 -0.04 1.67 0.93 3i3mA1 ARG 121 HD2 -0.29 -0.01 -0.10 -0.04 3.22 2.78 3i3mA1 ARG 121 HD3 -0.70 -0.00 -0.08 -0.04 3.22 2.39 3i3mA1 TYR 122 H 0.10 0.86 0.32 -0.55 8.29 9.01 3i3mA1 TYR 122 HA -0.05 0.11 0.99 -0.75 4.56 4.86 3i3mA1 TYR 122 HB2 -0.07 -0.07 0.14 -0.04 3.06 3.02 3i3mA1 TYR 122 HB3 -0.03 0.10 -0.06 -0.04 2.98 2.95 3i3mA1 TYR 122 HD2 -0.00 0.13 -0.34 -0.04 7.15 6.89 3i3mA1 TYR 122 HE2 0.04 -0.05 -0.28 -0.04 6.85 6.52 3i3mA1 ALA 123 H -0.01 0.17 0.17 -0.55 8.40 8.18 3i3mA1 ALA 123 HA -0.04 0.21 0.74 -0.75 4.34 4.50 3i3mA1 ALA 123 HB3 -0.02 0.01 0.11 -0.04 1.41 1.47 3i3mA1 PRO 124 HA 0.03 0.12 0.31 -0.51 4.44 4.39 3i3mA1 PRO 124 HB2 0.02 -0.02 0.09 -0.04 2.28 2.32 3i3mA1 PRO 124 HB3 0.02 -0.02 0.03 -0.04 2.02 2.00 3i3mA1 PRO 124 HG2 0.02 -0.02 0.15 -0.04 2.03 2.14 3i3mA1 PRO 124 HG3 0.01 0.07 0.09 -0.04 2.03 2.16 3i3mA1 PRO 124 HD2 0.00 0.03 0.26 -0.04 3.68 3.94 3i3mA1 PRO 124 HD3 -0.01 0.40 0.35 -0.04 3.65 4.36 3i3mA1 GLY 125 H 0.04 0.73 0.25 -0.55 8.43 8.90 3i3mA1 GLY 125 HA2 0.04 -0.02 0.30 -0.51 4.01 3.82 3i3mA1 GLY 125 HA3 0.03 0.08 0.56 -0.51 4.01 4.17 3i3mA1 ALA 126 H 0.07 0.54 -0.43 -0.55 8.40 8.03 3i3mA1 ALA 126 HA 0.06 0.02 0.43 -0.75 4.34 4.09 3i3mA1 ALA 126 HB3 0.07 0.00 0.00 -0.04 1.41 1.44 3i3mA1 LYS 127 H 0.08 0.17 0.21 -0.55 8.42 8.32 3i3mA1 LYS 127 HA 0.23 0.22 0.50 -0.75 4.32 4.51 3i3mA1 LYS 127 HB2 0.09 0.12 -0.01 -0.04 1.87 2.03 3i3mA1 LYS 127 HB3 0.08 0.03 -0.28 -0.04 1.79 1.58 3i3mA1 LYS 127 HG2 0.06 -0.00 0.05 -0.04 1.46 1.52 3i3mA1 LYS 127 HG3 0.06 -0.09 -0.16 -0.04 1.46 1.23 3i3mA1 LYS 127 HD2 0.04 0.05 -0.02 -0.04 1.69 1.72 3i3mA1 LYS 127 HD3 0.04 -0.02 -0.01 -0.04 1.68 1.65 3i3mA1 LYS 127 HE2 0.04 -0.08 -0.07 -0.04 2.99 2.83 3i3mA1 LYS 127 HE3 0.04 0.07 -0.06 -0.04 2.99 3.00 3i3mA1 LEU 128 H 0.19 0.57 0.11 -0.55 8.37 8.70 3i3mA1 LEU 128 HA 0.06 0.09 0.81 -0.75 4.35 4.55 3i3mA1 LEU 128 HB2 0.26 -0.01 -0.12 -0.04 1.64 1.72 3i3mA1 LEU 128 HB3 0.26 -0.10 0.16 -0.04 1.64 1.92 3i3mA1 LEU 128 HG -0.05 0.14 -0.08 -0.04 1.64 1.61 3i3mA1 LEU 128 HD13 -0.11 -0.01 0.03 -0.04 0.93 0.79 3i3mA1 LEU 128 HD23 0.09 -0.01 -0.11 -0.04 0.89 0.82 3i3mA1 SER 129 H 0.06 0.09 0.02 -0.55 8.46 8.09 3i3mA1 SER 129 HA 0.06 0.03 0.38 -0.75 4.49 4.20 3i3mA1 SER 129 HB2 0.03 0.00 0.08 -0.04 3.95 4.02 3i3mA1 SER 129 HB3 0.03 -0.02 0.07 -0.04 3.93 3.98 3i3mA1 LEU 130 H 0.02 0.02 0.10 -0.55 8.37 7.96 3i3mA1 LEU 130 HA -0.04 0.26 0.24 -0.75 4.35 4.05 3i3mA1 LEU 130 HB2 -0.06 -0.05 0.06 -0.04 1.64 1.55 3i3mA1 LEU 130 HB3 -0.05 -0.03 0.03 -0.04 1.64 1.55 3i3mA1 LEU 130 HG 0.04 0.00 -0.15 -0.04 1.64 1.50 3i3mA1 LEU 130 HD13 -0.13 -0.01 -0.32 -0.04 0.93 0.43 3i3mA1 LEU 130 HD23 -0.28 -0.01 -0.06 -0.04 0.89 0.49 3i3mA1 HIS 131 H -0.36 0.60 0.44 -0.55 8.41 8.55 3i3mA1 HIS 131 HA 0.16 0.04 0.62 -0.75 4.63 4.70 3i3mA1 HIS 131 HB2 -0.01 -0.07 0.14 -0.04 3.26 3.28 3i3mA1 HIS 131 HB3 -0.00 0.10 -0.17 -0.04 3.20 3.09 3i3mA1 HIS 131 HD2 -0.10 0.09 -0.46 -0.04 6.97 6.46 3i3mA1 HIS 131 HE1 0.03 -0.09 -0.16 -0.04 7.75 7.49 3i3mA1 GLN 132 H -0.02 0.16 0.17 -0.55 8.47 8.23 3i3mA1 GLN 132 HA -0.18 0.35 0.70 -0.75 4.36 4.48 3i3mA1 GLN 132 HB2 -0.16 -0.11 -0.01 -0.04 2.15 1.83 3i3mA1 GLN 132 HB3 -0.11 0.09 -0.14 -0.04 2.02 1.81 3i3mA1 GLN 132 HG2 -0.77 0.26 -0.28 -0.04 2.40 1.57 3i3mA1 GLN 132 HG3 -1.77 -0.18 -0.24 -0.04 2.39 0.17 3i3mA1 GLN 132 HE21 -0.08 -0.11 0.03 -0.04 6.97 6.78 3i3mA1 GLN 132 HE22 -0.21 0.55 0.08 -0.04 7.69 8.07 3i3mA1 ASP 133 H 0.29 0.37 -0.01 -0.55 8.40 8.49 3i3mA1 ASP 133 HA 0.19 0.04 0.63 -0.75 4.63 4.74 3i3mA1 ASP 133 HB2 0.30 0.16 0.18 -0.04 2.71 3.31 3i3mA1 ASP 133 HB3 0.14 -0.04 0.06 -0.04 2.70 2.83 3i3mA1 LYS 134 H 0.18 0.27 -0.10 -0.55 8.42 8.23 3i3mA1 LYS 134 HA 0.12 0.29 0.88 -0.75 4.32 4.86 3i3mA1 LYS 134 HB2 0.10 0.01 0.13 -0.04 1.87 2.07 3i3mA1 LYS 134 HB3 0.07 0.04 -0.14 -0.04 1.79 1.71 3i3mA1 LYS 134 HG2 0.14 0.10 -0.09 -0.04 1.46 1.57 3i3mA1 LYS 134 HG3 0.18 -0.01 -0.09 -0.04 1.46 1.50 3i3mA1 LYS 134 HD2 0.03 0.02 -0.04 -0.04 1.69 1.65 3i3mA1 LYS 134 HD3 0.10 -0.02 -0.01 -0.04 1.68 1.71 3i3mA1 LYS 134 HE2 0.10 -0.01 -0.00 -0.04 2.99 3.04 3i3mA1 LYS 134 HE3 0.08 0.02 0.01 -0.04 2.99 3.06 3i3mA1 ASP 135 H 0.26 0.11 -0.18 -0.55 8.40 8.03 3i3mA1 ASP 135 HA 0.24 0.24 0.76 -0.75 4.63 5.12 3i3mA1 ASP 135 HB2 0.54 -0.02 -0.06 -0.04 2.71 3.13 3i3mA1 ASP 135 HB3 0.41 0.01 0.04 -0.04 2.70 3.11 3i3mA1 GLU 136 H 0.17 0.13 -0.31 -0.55 8.60 8.04 3i3mA1 GLU 136 HA 0.07 0.27 0.87 -0.75 4.29 4.75 3i3mA1 GLU 136 HB2 0.06 0.05 -0.02 -0.04 2.09 2.14 3i3mA1 GLU 136 HB3 0.00 0.19 0.03 -0.04 1.99 2.17 3i3mA1 GLU 136 HG2 0.02 0.00 -0.19 -0.04 2.34 2.14 3i3mA1 GLU 136 HG3 0.00 0.00 -0.24 -0.04 2.34 2.06 3i3mA1 PRO 137 HA 0.05 0.09 0.40 -0.51 4.44 4.47 3i3mA1 PRO 137 HB2 0.04 -0.01 -0.06 -0.04 2.28 2.21 3i3mA1 PRO 137 HB3 0.05 0.02 0.04 -0.04 2.02 2.09 3i3mA1 PRO 137 HG2 0.02 -0.03 -0.05 -0.04 2.03 1.93 3i3mA1 PRO 137 HG3 0.03 0.01 -0.00 -0.04 2.03 2.03 3i3mA1 PRO 137 HD2 0.01 0.27 0.23 -0.04 3.68 4.15 3i3mA1 PRO 137 HD3 0.07 0.18 0.12 -0.04 3.65 3.98 3i3mA1 ASP 138 H 0.02 0.21 -0.22 -0.55 8.40 7.86 3i3mA1 ASP 138 HA 0.03 0.10 0.75 -0.75 4.63 4.75 3i3mA1 ASP 138 HB2 0.02 0.01 0.03 -0.04 2.71 2.73 3i3mA1 ASP 138 HB3 0.02 0.10 0.17 -0.04 2.70 2.95 3i3mA1 LEU 139 H 0.02 0.27 0.13 -0.55 8.37 8.24 3i3mA1 LEU 139 HA 0.00 0.23 0.39 -0.75 4.35 4.22 3i3mA1 LEU 139 HB2 0.02 -0.05 0.04 -0.04 1.64 1.61 3i3mA1 LEU 139 HB3 0.02 -0.01 0.10 -0.04 1.64 1.71 3i3mA1 LEU 139 HG 0.04 0.10 0.00 -0.04 1.64 1.74 3i3mA1 LEU 139 HD13 0.04 -0.02 -0.01 -0.04 0.93 0.90 3i3mA1 LEU 139 HD23 0.04 0.01 -0.10 -0.04 0.89 0.81 3i3mA1 ARG 140 H 0.02 0.00 -0.47 -0.55 8.46 7.46 3i3mA1 ARG 140 HA 0.03 0.07 0.52 -0.75 4.34 4.20 3i3mA1 ARG 140 HB2 0.03 -0.01 -0.00 -0.04 1.90 1.88 3i3mA1 ARG 140 HB3 0.04 0.01 0.02 -0.04 1.80 1.83 3i3mA1 ARG 140 HG2 0.03 0.02 -0.01 -0.04 1.67 1.67 3i3mA1 ARG 140 HG3 0.03 -0.05 -0.01 -0.04 1.67 1.59 3i3mA1 ARG 140 HD2 0.03 0.00 -0.01 -0.04 3.22 3.20 3i3mA1 ARG 140 HD3 0.03 0.01 -0.01 -0.04 3.22 3.21 3i3mA1 ALA 141 H -0.00 0.28 -0.21 -0.55 8.40 7.92 3i3mA1 ALA 141 HA -0.05 0.08 0.62 -0.75 4.34 4.24 3i3mA1 ALA 141 HB3 0.14 0.01 0.09 -0.04 1.41 1.61 3i3mA1 PRO 142 HA -0.57 0.16 0.68 -0.51 4.44 4.20 3i3mA1 PRO 142 HB2 -1.03 0.08 -0.05 -0.04 2.28 1.24 3i3mA1 PRO 142 HB3 -1.72 -0.03 -0.04 -0.04 2.02 0.19 3i3mA1 PRO 142 HG2 -1.63 -0.02 -0.14 -0.04 2.03 0.21 3i3mA1 PRO 142 HG3 -1.06 0.03 -0.02 -0.04 2.03 0.94 3i3mA1 PRO 142 HD2 -0.72 -0.04 0.18 -0.04 3.68 3.06 3i3mA1 PRO 142 HD3 -0.42 0.21 0.21 -0.04 3.65 3.60 3i3mA1 ILE 143 H -0.84 0.73 0.41 -0.55 8.25 8.00 3i3mA1 ILE 143 HA -0.50 0.26 0.94 -0.75 4.18 4.12 3i3mA1 ILE 143 HB -2.31 -0.04 0.19 -0.04 1.89 -0.32 3i3mA1 ILE 143 HG12 -0.58 0.05 -0.03 -0.04 1.49 0.89 3i3mA1 ILE 143 HG13 -0.54 0.01 0.02 -0.04 1.21 0.66 3i3mA1 ILE 143 HG23 -0.88 -0.02 -0.18 -0.04 0.93 -0.19 3i3mA1 ILE 143 HD13 -0.20 0.01 -0.05 -0.04 0.88 0.60 3i3mA1 VAL 144 H -0.22 0.49 0.25 -0.55 8.24 8.21 3i3mA1 VAL 144 HA -0.30 0.23 1.02 -0.75 4.13 4.32 3i3mA1 VAL 144 HB 0.13 -0.08 0.17 -0.04 2.12 2.30 3i3mA1 VAL 144 HG13 -0.09 -0.01 -0.14 -0.04 0.97 0.69 3i3mA1 VAL 144 HG23 -0.28 0.03 -0.17 -0.04 0.95 0.48 3i3mA1 SER 145 H -0.17 0.85 0.33 -0.55 8.46 8.93 3i3mA1 SER 145 HA -0.05 0.36 1.14 -0.75 4.49 5.19 3i3mA1 SER 145 HB2 -0.14 0.00 -0.11 -0.04 3.95 3.66 3i3mA1 SER 145 HB3 0.02 -0.03 0.15 -0.04 3.93 4.02 3i3mA1 VAL 146 H -0.02 0.65 0.37 -0.55 8.24 8.69 3i3mA1 VAL 146 HA -0.03 0.23 1.04 -0.75 4.13 4.61 3i3mA1 VAL 146 HB -0.03 -0.09 0.14 -0.04 2.12 2.10 3i3mA1 VAL 146 HG13 -0.04 0.00 -0.22 -0.04 0.97 0.67 3i3mA1 VAL 146 HG23 0.09 0.02 -0.14 -0.04 0.95 0.88 3i3mA1 SER 147 H -0.05 0.79 0.29 -0.55 8.46 8.94 3i3mA1 SER 147 HA -0.03 0.24 0.82 -0.75 4.49 4.76 3i3mA1 SER 147 HB2 -0.06 -0.02 0.07 -0.04 3.95 3.90 3i3mA1 SER 147 HB3 -0.05 0.03 -0.27 -0.04 3.93 3.60 3i3mA1 LEU 148 H 0.01 0.71 0.29 -0.55 8.37 8.83 3i3mA1 LEU 148 HA -0.08 -0.07 0.82 -0.75 4.35 4.26 3i3mA1 LEU 148 HB2 0.15 0.03 0.01 -0.04 1.64 1.79 3i3mA1 LEU 148 HB3 0.11 -0.04 -0.03 -0.04 1.64 1.64 3i3mA1 LEU 148 HG -0.05 0.02 -0.71 -0.04 1.64 0.85 3i3mA1 LEU 148 HD13 -0.03 -0.00 -0.22 -0.04 0.93 0.64 3i3mA1 LEU 148 HD23 -0.16 -0.01 -0.02 -0.04 0.89 0.66 3i3mA1 GLY 149 H 0.42 0.04 0.13 -0.55 8.43 8.47 3i3mA1 GLY 149 HA2 -0.83 -0.13 0.32 -0.51 4.01 2.86 3i3mA1 GLY 149 HA3 -0.19 0.25 0.75 -0.51 4.01 4.31 3i3mA1 LEU 150 H -0.12 0.44 0.15 -0.55 8.37 8.29 3i3mA1 LEU 150 HA 0.01 0.01 0.29 -0.75 4.35 3.91 3i3mA1 LEU 150 HB2 -0.06 -0.04 -0.27 -0.04 1.64 1.24 3i3mA1 LEU 150 HB3 -0.02 0.18 -0.16 -0.04 1.64 1.60 3i3mA1 LEU 150 HG -0.05 -0.04 -0.26 -0.04 1.64 1.25 3i3mA1 LEU 150 HD13 -0.01 0.07 -0.32 -0.04 0.93 0.63 3i3mA1 LEU 150 HD23 0.02 -0.01 -0.42 -0.04 0.89 0.44 3i3mA1 PRO 151 HA -0.01 0.27 0.64 -0.51 4.44 4.83 3i3mA1 PRO 151 HB2 0.01 0.01 -0.03 -0.04 2.28 2.22 3i3mA1 PRO 151 HB3 0.03 -0.08 0.10 -0.04 2.02 2.04 3i3mA1 PRO 151 HG2 0.01 0.05 0.03 -0.04 2.03 2.08 3i3mA1 PRO 151 HG3 0.03 0.01 0.05 -0.04 2.03 2.08 3i3mA1 PRO 151 HD2 0.02 0.10 0.14 -0.04 3.68 3.90 3i3mA1 PRO 151 HD3 0.06 0.08 0.17 -0.04 3.65 3.92 3i3mA1 ALA 152 H -0.03 0.50 0.35 -0.55 8.40 8.67 3i3mA1 ALA 152 HA -0.03 0.13 0.70 -0.75 4.34 4.38 3i3mA1 ALA 152 HB3 -0.13 0.03 -0.12 -0.04 1.41 1.15 3i3mA1 ILE 153 H 0.00 0.24 0.10 -0.55 8.25 8.04 3i3mA1 ILE 153 HA 0.05 0.19 0.82 -0.75 4.18 4.48 3i3mA1 ILE 153 HB 0.02 -0.03 0.10 -0.04 1.89 1.94 3i3mA1 ILE 153 HG12 0.01 -0.04 -0.16 -0.04 1.49 1.26 3i3mA1 ILE 153 HG13 0.01 0.02 -0.08 -0.04 1.21 1.12 3i3mA1 ILE 153 HG23 0.02 -0.00 -0.29 -0.04 0.93 0.62 3i3mA1 ILE 153 HD13 0.02 0.01 -0.19 -0.04 0.88 0.68 3i3mA1 PHE 154 H 0.18 0.81 0.29 -0.55 8.34 9.06 3i3mA1 PHE 154 HA 0.00 0.24 0.89 -0.75 4.62 5.00 3i3mA1 PHE 154 HB2 -0.02 -0.06 -0.04 -0.04 3.15 2.99 3i3mA1 PHE 154 HB3 -0.03 0.03 0.11 -0.04 3.06 3.14 3i3mA1 PHE 154 HD2 -0.03 -0.02 -0.12 -0.04 7.28 7.07 3i3mA1 PHE 154 HE2 -0.24 -0.03 -0.15 -0.04 7.38 6.91 3i3mA1 PHE 154 HZ -0.96 0.02 -0.13 -0.04 7.32 6.21 3i3mA1 GLN 155 H -0.25 0.71 0.35 -0.55 8.47 8.72 3i3mA1 GLN 155 HA -0.16 0.36 0.92 -0.75 4.36 4.72 3i3mA1 GLN 155 HB2 -0.17 -0.10 0.04 -0.04 2.15 1.88 3i3mA1 GLN 155 HB3 -0.15 0.01 -0.08 -0.04 2.02 1.76 3i3mA1 GLN 155 HG2 -0.07 0.04 -0.16 -0.04 2.40 2.17 3i3mA1 GLN 155 HG3 -0.05 -0.01 -0.24 -0.04 2.39 2.05 3i3mA1 GLN 155 HE21 -0.03 -0.01 -0.10 -0.04 6.97 6.78 3i3mA1 GLN 155 HE22 -0.03 -0.00 -0.13 -0.04 7.69 7.49 3i3mA1 PHE 156 H -0.12 0.52 0.26 -0.55 8.34 8.45 3i3mA1 PHE 156 HA -0.44 0.24 0.95 -0.75 4.62 4.61 3i3mA1 PHE 156 HB2 -0.44 -0.05 -0.20 -0.04 3.15 2.42 3i3mA1 PHE 156 HB3 -0.16 -0.05 0.12 -0.04 3.06 2.93 3i3mA1 PHE 156 HD2 -0.37 0.00 -0.08 -0.04 7.28 6.79 3i3mA1 PHE 156 HE2 -0.86 -0.03 -0.16 -0.04 7.38 6.29 3i3mA1 PHE 156 HZ -0.29 -0.01 -0.12 -0.04 7.32 6.86 3i3mA1 GLY 157 H -0.47 0.78 0.10 -0.55 8.43 8.30 3i3mA1 GLY 157 HA2 -0.25 0.28 0.96 -0.51 4.01 4.50 3i3mA1 GLY 157 HA3 -0.27 -0.05 0.29 -0.51 4.01 3.47 3i3mA1 GLY 158 H -0.31 0.16 0.07 -0.55 8.43 7.80 3i3mA1 GLY 158 HA2 -1.66 0.28 0.89 -0.51 4.01 3.00 3i3mA1 GLY 158 HA3 -0.58 -0.06 0.39 -0.51 4.01 3.25 3i3mA1 LEU 159 H -0.30 0.13 0.15 -0.55 8.37 7.80 3i3mA1 LEU 159 HA 0.03 0.26 0.51 -0.75 4.35 4.40 3i3mA1 LEU 159 HB2 -0.01 -0.05 0.08 -0.04 1.64 1.62 3i3mA1 LEU 159 HB3 0.05 0.02 0.07 -0.04 1.64 1.74 3i3mA1 LEU 159 HG 0.15 -0.03 -0.00 -0.04 1.64 1.72 3i3mA1 LEU 159 HD13 0.11 0.01 0.01 -0.04 0.93 1.02 3i3mA1 LEU 159 HD23 0.20 0.05 -0.16 -0.04 0.89 0.94 3i3mA1 LYS 160 H -0.07 0.04 -0.13 -0.55 8.42 7.70 3i3mA1 LYS 160 HA 0.08 0.25 0.93 -0.75 4.32 4.82 3i3mA1 LYS 160 HB2 -0.08 -0.02 0.05 -0.04 1.87 1.77 3i3mA1 LYS 160 HB3 -0.07 -0.07 0.02 -0.04 1.79 1.63 3i3mA1 LYS 160 HG2 0.01 0.10 -0.04 -0.04 1.46 1.48 3i3mA1 LYS 160 HG3 -0.01 -0.04 -0.20 -0.04 1.46 1.17 3i3mA1 LYS 160 HD2 -0.03 -0.00 -0.03 -0.04 1.69 1.59 3i3mA1 LYS 160 HD3 -0.01 0.04 -0.03 -0.04 1.68 1.63 3i3mA1 LYS 160 HE2 -0.04 -0.01 -0.03 -0.04 2.99 2.87 3i3mA1 LYS 160 HE3 -0.06 -0.03 -0.05 -0.04 2.99 2.81 3i3mA1 ARG 161 H -0.25 0.19 0.11 -0.55 8.46 7.96 3i3mA1 ARG 161 HA -1.09 0.12 0.30 -0.75 4.34 2.92 3i3mA1 ARG 161 HB2 -0.47 0.02 0.10 -0.04 1.90 1.51 3i3mA1 ARG 161 HB3 -0.26 -0.02 0.02 -0.04 1.80 1.50 3i3mA1 ARG 161 HG2 -0.29 0.01 -0.05 -0.04 1.67 1.31 3i3mA1 ARG 161 HG3 -0.57 0.03 0.00 -0.04 1.67 1.09 3i3mA1 ARG 161 HD2 -0.13 -0.03 -0.03 -0.04 3.22 3.00 3i3mA1 ARG 161 HD3 -0.12 0.01 -0.03 -0.04 3.22 3.04 3i3mA1 ASN 162 H -0.17 -0.04 -0.38 -0.55 8.53 7.39 3i3mA1 ASN 162 HA -0.15 0.22 0.61 -0.75 4.76 4.69 3i3mA1 ASN 162 HB2 -0.08 0.03 0.07 -0.04 2.88 2.85 3i3mA1 ASN 162 HB3 -0.10 -0.02 -0.01 -0.04 2.79 2.62 3i3mA1 ASN 162 HD21 -0.06 -0.02 -0.09 -0.04 7.03 6.82 3i3mA1 ASN 162 HD22 -0.06 0.02 -0.08 -0.04 7.74 7.58 3i3mA1 ASP 163 H -0.18 0.36 -0.37 -0.55 8.40 7.67 3i3mA1 ASP 163 HA -0.11 0.05 0.44 -0.75 4.63 4.25 3i3mA1 ASP 163 HB2 -0.20 0.01 0.09 -0.04 2.71 2.57 3i3mA1 ASP 163 HB3 -0.19 0.13 0.03 -0.04 2.70 2.63 3i3mA1 PRO 164 HA -0.08 0.02 0.41 -0.51 4.44 4.27 3i3mA1 PRO 164 HB2 -0.06 0.07 -0.05 -0.04 2.28 2.20 3i3mA1 PRO 164 HB3 -0.06 0.00 0.11 -0.04 2.02 2.03 3i3mA1 PRO 164 HG2 -0.09 0.04 0.06 -0.04 2.03 1.99 3i3mA1 PRO 164 HG3 -0.06 0.02 0.07 -0.04 2.03 2.01 3i3mA1 PRO 164 HD2 -0.11 -0.01 0.21 -0.04 3.68 3.74 3i3mA1 PRO 164 HD3 -0.08 0.13 0.19 -0.04 3.65 3.86 3i3mA1 LEU 165 H -0.08 0.09 0.14 -0.55 8.37 7.98 3i3mA1 LEU 165 HA -0.12 0.27 0.86 -0.75 4.35 4.61 3i3mA1 LEU 165 HB2 -0.08 -0.07 0.00 -0.04 1.64 1.46 3i3mA1 LEU 165 HB3 -0.10 0.01 -0.13 -0.04 1.64 1.38 3i3mA1 LEU 165 HG -0.12 0.09 -0.10 -0.04 1.64 1.47 3i3mA1 LEU 165 HD13 -0.10 -0.02 -0.10 -0.04 0.93 0.67 3i3mA1 LEU 165 HD23 -0.17 0.00 -0.26 -0.04 0.89 0.43 3i3mA1 LYS 166 H -0.05 0.65 0.28 -0.55 8.42 8.75 3i3mA1 LYS 166 HA -0.01 0.08 0.76 -0.75 4.32 4.39 3i3mA1 LYS 166 HB2 0.07 0.10 0.22 -0.04 1.87 2.22 3i3mA1 LYS 166 HB3 0.04 -0.03 0.01 -0.04 1.79 1.77 3i3mA1 LYS 166 HG2 0.02 -0.06 0.01 -0.04 1.46 1.39 3i3mA1 LYS 166 HG3 0.02 0.05 -0.00 -0.04 1.46 1.49 3i3mA1 LYS 166 HD2 0.16 0.10 0.05 -0.04 1.69 1.96 3i3mA1 LYS 166 HD3 0.07 -0.06 0.03 -0.04 1.68 1.68 3i3mA1 LYS 166 HE2 0.08 0.14 0.05 -0.04 2.99 3.22 3i3mA1 LYS 166 HE3 0.04 -0.09 0.01 -0.04 2.99 2.91 3i3mA1 ARG 167 H -0.00 0.19 0.14 -0.55 8.46 8.23 3i3mA1 ARG 167 HA -0.01 0.30 0.94 -0.75 4.34 4.82 3i3mA1 ARG 167 HB2 -0.00 -0.03 0.12 -0.04 1.90 1.95 3i3mA1 ARG 167 HB3 0.00 -0.03 -0.07 -0.04 1.80 1.66 3i3mA1 ARG 167 HG2 -0.03 0.04 -0.16 -0.04 1.67 1.48 3i3mA1 ARG 167 HG3 -0.03 0.02 -0.32 -0.04 1.67 1.30 3i3mA1 ARG 167 HD2 -0.01 -0.01 -0.06 -0.04 3.22 3.10 3i3mA1 ARG 167 HD3 -0.01 -0.02 -0.08 -0.04 3.22 3.06 3i3mA1 LEU 168 H 0.07 0.76 0.24 -0.55 8.37 8.89 3i3mA1 LEU 168 HA 0.04 0.14 1.04 -0.75 4.35 4.81 3i3mA1 LEU 168 HB2 0.17 0.00 0.02 -0.04 1.64 1.80 3i3mA1 LEU 168 HB3 0.06 0.05 -0.04 -0.04 1.64 1.67 3i3mA1 LEU 168 HG 0.05 0.01 -0.10 -0.04 1.64 1.57 3i3mA1 LEU 168 HD13 0.03 0.06 -0.10 -0.04 0.93 0.87 3i3mA1 LEU 168 HD23 0.06 -0.06 -0.41 -0.04 0.89 0.44 3i3mA1 LEU 169 H 0.03 0.13 0.15 -0.55 8.37 8.14 3i3mA1 LEU 169 HA 0.03 0.19 0.63 -0.75 4.35 4.44 3i3mA1 LEU 169 HB2 0.02 -0.00 0.07 -0.04 1.64 1.69 3i3mA1 LEU 169 HB3 0.02 -0.04 0.09 -0.04 1.64 1.67 3i3mA1 LEU 169 HG 0.02 0.01 -0.26 -0.04 1.64 1.36 3i3mA1 LEU 169 HD13 0.01 0.03 -0.14 -0.04 0.93 0.79 3i3mA1 LEU 169 HD23 0.02 -0.01 -0.07 -0.04 0.89 0.78 3i3mA1 LEU 170 H 0.01 0.74 0.39 -0.55 8.37 8.96 3i3mA1 LEU 170 HA -0.02 0.09 0.84 -0.75 4.35 4.51 3i3mA1 LEU 170 HB2 -0.06 0.00 0.10 -0.04 1.64 1.64 3i3mA1 LEU 170 HB3 -0.09 -0.01 -0.05 -0.04 1.64 1.45 3i3mA1 LEU 170 HG 0.01 0.09 -0.19 -0.04 1.64 1.50 3i3mA1 LEU 170 HD13 -0.48 0.00 -0.14 -0.04 0.93 0.26 3i3mA1 LEU 170 HD23 -0.10 0.04 -0.14 -0.04 0.89 0.64 3i3mA1 GLU 171 H 0.01 0.12 0.08 -0.55 8.60 8.26 3i3mA1 GLU 171 HA 0.03 0.25 0.87 -0.75 4.29 4.69 3i3mA1 GLU 171 HB2 0.06 -0.01 -0.02 -0.04 2.09 2.08 3i3mA1 GLU 171 HB3 0.10 -0.00 0.10 -0.04 1.99 2.14 3i3mA1 GLU 171 HG2 0.04 0.05 -0.14 -0.04 2.34 2.24 3i3mA1 GLU 171 HG3 0.03 -0.03 -0.27 -0.04 2.34 2.02 3i3mA1 HIS 172 H 0.17 0.21 0.06 -0.55 8.41 8.31 3i3mA1 HIS 172 HA -0.04 0.01 0.20 -0.75 4.63 4.04 3i3mA1 HIS 172 HB2 -0.13 0.30 0.21 -0.04 3.26 3.59 3i3mA1 HIS 172 HB3 0.19 -0.01 0.17 -0.04 3.20 3.50 3i3mA1 HIS 172 HD2 0.31 0.01 -0.07 -0.04 6.97 7.18 3i3mA1 HIS 172 HE1 -0.08 0.03 -0.03 -0.04 7.75 7.62 3i3mA1 GLY 173 H -0.26 0.70 0.28 -0.55 8.43 8.60 3i3mA1 GLY 173 HA2 -0.17 0.01 0.18 -0.51 4.01 3.52 3i3mA1 GLY 173 HA3 0.01 0.08 0.61 -0.51 4.01 4.21 3i3mA1 ASP 174 H -0.01 0.64 -0.08 -0.55 8.40 8.40 3i3mA1 ASP 174 HA 0.03 -0.09 0.67 -0.75 4.63 4.48 3i3mA1 ASP 174 HB2 -0.03 0.10 0.14 -0.04 2.71 2.88 3i3mA1 ASP 174 HB3 -0.04 0.07 -0.04 -0.04 2.70 2.66 3i3mA1 VAL 175 H -0.01 0.50 0.28 -0.55 8.24 8.46 3i3mA1 VAL 175 HA -0.06 0.36 1.15 -0.75 4.13 4.83 3i3mA1 VAL 175 HB -0.15 -0.04 0.17 -0.04 2.12 2.07 3i3mA1 VAL 175 HG13 -0.14 0.01 -0.23 -0.04 0.97 0.56 3i3mA1 VAL 175 HG23 0.07 -0.01 -0.15 -0.04 0.95 0.82 3i3mA1 VAL 176 H -0.09 0.73 0.36 -0.55 8.24 8.69 3i3mA1 VAL 176 HA -0.07 0.21 1.14 -0.75 4.13 4.65 3i3mA1 VAL 176 HB 0.01 -0.03 0.08 -0.04 2.12 2.15 3i3mA1 VAL 176 HG13 0.02 0.02 -0.16 -0.04 0.97 0.81 3i3mA1 VAL 176 HG23 -0.28 -0.02 -0.15 -0.04 0.95 0.46 3i3mA1 VAL 177 H -0.02 0.68 0.39 -0.55 8.24 8.74 3i3mA1 VAL 177 HA -0.25 0.37 1.19 -0.75 4.13 4.69 3i3mA1 VAL 177 HB -0.07 -0.02 0.13 -0.04 2.12 2.12 3i3mA1 VAL 177 HG13 -0.30 0.02 -0.14 -0.04 0.97 0.51 3i3mA1 VAL 177 HG23 -0.19 -0.02 -0.24 -0.04 0.95 0.46 3i3mA1 TRP 178 H -0.47 0.52 0.35 -0.55 7.97 7.82 3i3mA1 TRP 178 HA -0.10 0.24 0.82 -0.75 4.62 4.83 3i3mA1 TRP 178 HB2 0.08 0.03 -0.08 -0.04 3.23 3.21 3i3mA1 TRP 178 HB3 -0.10 -0.03 -0.17 -0.04 3.23 2.89 3i3mA1 TRP 178 HD1 -0.02 0.09 -0.20 -0.04 7.22 7.05 3i3mA1 TRP 178 HE1 -0.08 0.06 -0.02 -0.04 10.20 10.12 3i3mA1 TRP 178 HE3 -0.18 -0.09 -0.41 -0.04 7.59 6.87 3i3mA1 TRP 178 HZ2 -0.69 -0.02 -0.11 -0.04 7.44 6.58 3i3mA1 TRP 178 HZ3 -0.25 -0.05 -0.16 -0.04 7.13 6.63 3i3mA1 TRP 178 HH2 -0.10 -0.05 -0.15 -0.04 7.19 6.85 3i3mA1 GLY 179 H 0.11 0.44 0.05 -0.55 8.43 8.48 3i3mA1 GLY 179 HA2 -0.10 0.10 0.31 -0.51 4.01 3.81 3i3mA1 GLY 179 HA3 -0.34 0.06 0.39 -0.51 4.01 3.61 3i3mA1 GLY 180 H 0.04 0.29 0.09 -0.55 8.43 8.30 3i3mA1 GLY 180 HA2 0.06 0.08 0.36 -0.51 4.01 4.00 3i3mA1 GLY 180 HA3 0.09 0.01 0.48 -0.51 4.01 4.08 3i3mA1 GLU 181 H 0.00 0.11 0.17 -0.55 8.60 8.34 3i3mA1 GLU 181 HA -0.01 0.03 0.34 -0.75 4.29 3.89 3i3mA1 GLU 181 HB2 0.01 -0.05 0.14 -0.04 2.09 2.14 3i3mA1 GLU 181 HB3 -0.04 0.13 0.09 -0.04 1.99 2.13 3i3mA1 GLU 181 HG2 0.08 0.02 -0.03 -0.04 2.34 2.37 3i3mA1 GLU 181 HG3 0.05 -0.01 0.10 -0.04 2.34 2.44 3i3mA1 SER 182 H -0.18 0.49 -0.17 -0.55 8.46 8.06 3i3mA1 SER 182 HA -1.91 0.10 0.71 -0.75 4.49 2.64 3i3mA1 SER 182 HB2 -0.57 -0.02 0.04 -0.04 3.95 3.36 3i3mA1 SER 182 HB3 -0.63 -0.05 -0.02 -0.04 3.93 3.20 3i3mA1 ARG 183 H -0.08 0.47 -0.66 -0.55 8.46 7.64 3i3mA1 ARG 183 HA 0.20 0.04 0.11 -0.75 4.34 3.94 3i3mA1 ARG 183 HB2 -0.02 -0.17 0.02 -0.04 1.90 1.69 3i3mA1 ARG 183 HB3 0.01 0.03 0.01 -0.04 1.80 1.81 3i3mA1 ARG 183 HG2 -0.01 0.06 0.04 -0.04 1.67 1.71 3i3mA1 ARG 183 HG3 0.04 -0.01 -0.26 -0.04 1.67 1.40 3i3mA1 ARG 183 HD2 -0.10 -0.06 0.08 -0.04 3.22 3.10 3i3mA1 ARG 183 HD3 -0.18 -0.01 0.10 -0.04 3.22 3.10 3i3mA1 LEU 184 H 0.05 0.10 -0.36 -0.55 8.37 7.61 3i3mA1 LEU 184 HA 0.14 0.23 0.78 -0.75 4.35 4.74 3i3mA1 LEU 184 HB2 0.10 -0.02 -0.02 -0.04 1.64 1.65 3i3mA1 LEU 184 HB3 0.04 -0.04 0.09 -0.04 1.64 1.69 3i3mA1 LEU 184 HG 0.06 -0.02 -0.16 -0.04 1.64 1.47 3i3mA1 LEU 184 HD13 0.05 -0.01 -0.03 -0.04 0.93 0.90 3i3mA1 LEU 184 HD23 0.07 0.03 -0.09 -0.04 0.89 0.86 3i3mA1 PHE 185 H 0.13 0.46 -0.46 -0.55 8.34 7.92 3i3mA1 PHE 185 HA -0.17 0.01 0.14 -0.75 4.62 3.85 3i3mA1 PHE 185 HB2 -0.55 0.12 -0.01 -0.04 3.15 2.67 3i3mA1 PHE 185 HB3 -0.82 0.09 -0.23 -0.04 3.06 2.06 3i3mA1 PHE 185 HD2 -0.32 -0.00 -0.18 -0.04 7.28 6.73 3i3mA1 PHE 185 HE2 -0.01 -0.03 0.01 -0.04 7.38 7.31 3i3mA1 PHE 185 HZ -0.00 -0.08 -0.02 -0.04 7.32 7.18 3i3mA1 TYR 186 H -0.04 0.57 0.14 -0.55 8.29 8.41 3i3mA1 TYR 186 HA -0.19 0.23 0.36 -0.75 4.56 4.21 3i3mA1 TYR 186 HB2 -0.24 -0.03 0.03 -0.04 3.06 2.78 3i3mA1 TYR 186 HB3 -0.22 -0.05 -0.14 -0.04 2.98 2.53 3i3mA1 TYR 186 HD2 -0.14 0.07 -0.39 -0.04 7.15 6.65 3i3mA1 TYR 186 HE2 -0.02 0.07 -0.15 -0.04 6.85 6.70 3i3mA1 HIS 187 H -0.52 0.50 0.41 -0.55 8.41 8.25 3i3mA1 HIS 187 HA -0.37 0.13 0.54 -0.75 4.63 4.18 3i3mA1 HIS 187 HB2 -0.58 0.01 0.15 -0.04 3.26 2.80 3i3mA1 HIS 187 HB3 -0.44 0.06 -0.13 -0.04 3.20 2.64 3i3mA1 HIS 187 HD2 0.24 -0.06 -0.26 -0.04 6.97 6.84 3i3mA1 HIS 187 HE1 0.16 -0.20 -0.09 -0.04 7.75 7.57 3i3mA1 GLY 188 H -0.29 0.50 0.37 -0.55 8.43 8.46 3i3mA1 GLY 188 HA2 0.14 0.12 0.39 -0.51 4.01 4.15 3i3mA1 GLY 188 HA3 0.01 0.01 0.26 -0.51 4.01 3.79 3i3mA1 ILE 189 H 0.16 0.60 0.27 -0.55 8.25 8.73 3i3mA1 ILE 189 HA 0.12 0.28 1.04 -0.75 4.18 4.86 3i3mA1 ILE 189 HB 0.24 -0.13 0.06 -0.04 1.89 2.02 3i3mA1 ILE 189 HG12 0.32 -0.06 -0.40 -0.04 1.49 1.30 3i3mA1 ILE 189 HG13 0.03 -0.01 -0.18 -0.04 1.21 1.01 3i3mA1 ILE 189 HG23 -0.21 0.04 -0.19 -0.04 0.93 0.53 3i3mA1 ILE 189 HD13 0.12 0.02 -0.16 -0.04 0.88 0.82 3i3mA1 GLN 190 H 0.04 0.54 0.23 -0.55 8.47 8.73 3i3mA1 GLN 190 HA 0.04 0.06 0.50 -0.75 4.36 4.20 3i3mA1 GLN 190 HB2 0.02 -0.06 0.04 -0.04 2.15 2.11 3i3mA1 GLN 190 HB3 0.02 0.04 0.06 -0.04 2.02 2.09 3i3mA1 GLN 190 HG2 0.00 -0.02 -0.09 -0.04 2.40 2.24 3i3mA1 GLN 190 HG3 0.01 0.13 -0.05 -0.04 2.39 2.44 3i3mA1 GLN 190 HE21 0.00 -0.02 -0.06 -0.04 6.97 6.85 3i3mA1 GLN 190 HE22 0.01 0.03 -0.04 -0.04 7.69 7.65 3i3mA1 PRO 191 HA 0.07 0.25 0.05 -0.51 4.44 4.29 3i3mA1 PRO 191 HB2 0.03 -0.06 0.03 -0.04 2.28 2.23 3i3mA1 PRO 191 HB3 0.04 0.12 0.01 -0.04 2.02 2.15 3i3mA1 PRO 191 HG2 0.02 -0.01 0.05 -0.04 2.03 2.05 3i3mA1 PRO 191 HG3 0.04 0.06 0.03 -0.04 2.03 2.12 3i3mA1 PRO 191 HD2 0.02 0.05 0.13 -0.04 3.68 3.85 3i3mA1 PRO 191 HD3 0.03 0.08 0.18 -0.04 3.65 3.90 3i3mA1 LEU 192 H 0.07 0.54 0.09 -0.55 8.37 8.52 3i3mA1 LEU 192 HA -0.00 0.03 0.43 -0.75 4.35 4.06 3i3mA1 LEU 192 HB2 0.06 0.08 0.05 -0.04 1.64 1.78 3i3mA1 LEU 192 HB3 0.05 -0.15 0.05 -0.04 1.64 1.55 3i3mA1 LEU 192 HG -0.01 0.22 -0.20 -0.04 1.64 1.61 3i3mA1 LEU 192 HD13 -0.10 -0.02 -0.15 -0.04 0.93 0.61 3i3mA1 LEU 192 HD23 0.01 -0.06 -0.34 -0.04 0.89 0.45 3i3mA1 LYS 193 H 0.00 0.15 0.19 -0.55 8.42 8.21 3i3mA1 LYS 193 HA 0.02 0.02 0.53 -0.75 4.32 4.13 3i3mA1 LYS 193 HB2 0.01 0.03 0.07 -0.04 1.87 1.94 3i3mA1 LYS 193 HB3 0.02 0.01 0.09 -0.04 1.79 1.86 3i3mA1 LYS 193 HG2 0.01 0.01 0.02 -0.04 1.46 1.46 3i3mA1 LYS 193 HG3 0.01 0.02 0.07 -0.04 1.46 1.52 3i3mA1 LYS 193 HD2 0.01 -0.03 -0.02 -0.04 1.69 1.61 3i3mA1 LYS 193 HD3 0.01 -0.01 -0.02 -0.04 1.68 1.63 3i3mA1 LYS 193 HE2 0.01 -0.03 -0.01 -0.04 2.99 2.92 3i3mA1 LYS 193 HE3 0.01 0.04 0.02 -0.04 2.99 3.03 3i3mA1 ALA 194 H 0.02 0.05 0.17 -0.55 8.40 8.09 3i3mA1 ALA 194 HA 0.02 0.09 0.46 -0.75 4.34 4.16 3i3mA1 ALA 194 HB3 0.03 -0.00 0.11 -0.04 1.41 1.50 3i3mA1 GLY 195 H 0.05 0.29 0.25 -0.55 8.43 8.47 3i3mA1 GLY 195 HA2 0.07 -0.00 0.32 -0.51 4.01 3.89 3i3mA1 GLY 195 HA3 0.06 0.11 0.45 -0.51 4.01 4.12 3i3mA1 PHE 196 H 0.15 0.22 0.20 -0.55 8.34 8.36 3i3mA1 PHE 196 HA 0.02 0.47 1.03 -0.75 4.62 5.38 3i3mA1 PHE 196 HB2 0.00 0.04 -0.05 -0.04 3.15 3.09 3i3mA1 PHE 196 HB3 -0.00 -0.06 0.06 -0.04 3.06 3.02 3i3mA1 PHE 196 HD2 -0.02 0.04 -0.07 -0.04 7.28 7.19 3i3mA1 PHE 196 HE2 -0.02 -0.02 -0.06 -0.04 7.38 7.23 3i3mA1 PHE 196 HZ -0.01 0.01 -0.06 -0.04 7.32 7.21 3i3mA1 HIS 197 H -0.82 0.54 0.24 -0.55 8.41 7.82 3i3mA1 HIS 197 HA -0.40 0.24 0.79 -0.75 4.63 4.51 3i3mA1 HIS 197 HB2 -0.21 0.14 -0.27 -0.04 3.26 2.89 3i3mA1 HIS 197 HB3 -0.29 -0.14 0.03 -0.04 3.20 2.75 3i3mA1 HIS 197 HD2 -0.11 0.13 -0.04 -0.04 6.97 6.90 3i3mA1 HIS 197 HE1 -0.82 0.05 0.03 -0.04 7.75 6.96 3i3mA1 PRO 198 HA -0.18 0.12 0.46 -0.51 4.44 4.33 3i3mA1 PRO 198 HB2 -0.07 0.06 0.02 -0.04 2.28 2.25 3i3mA1 PRO 198 HB3 0.01 0.06 0.12 -0.04 2.02 2.16 3i3mA1 PRO 198 HG2 -0.46 -0.02 0.08 -0.04 2.03 1.59 3i3mA1 PRO 198 HG3 -0.26 0.09 0.08 -0.04 2.03 1.90 3i3mA1 PRO 198 HD2 -1.38 0.11 0.25 -0.04 3.68 2.61 3i3mA1 PRO 198 HD3 -0.37 0.20 0.14 -0.04 3.65 3.58 3i3mA1 LEU 199 H 0.27 0.01 -0.25 -0.55 8.37 7.86 3i3mA1 LEU 199 HA 0.03 0.29 0.94 -0.75 4.35 4.86 3i3mA1 LEU 199 HB2 0.04 -0.07 0.02 -0.04 1.64 1.60 3i3mA1 LEU 199 HB3 0.07 0.04 -0.00 -0.04 1.64 1.71 3i3mA1 LEU 199 HG -0.02 -0.04 -0.09 -0.04 1.64 1.45 3i3mA1 LEU 199 HD13 0.03 -0.00 -0.06 -0.04 0.93 0.85 3i3mA1 LEU 199 HD23 0.01 0.04 -0.04 -0.04 0.89 0.87 3i3mA1 THR 200 H 0.03 0.01 -0.06 -0.55 8.28 7.72 3i3mA1 THR 200 HA 0.10 0.29 0.94 -0.75 4.39 4.96 3i3mA1 THR 200 HB -0.15 0.03 0.02 -0.04 4.32 4.18 3i3mA1 THR 200 HG23 0.09 -0.01 -0.27 -0.04 1.22 0.99 3i3mA1 ILE 201 H -0.17 0.37 0.06 -0.55 8.25 7.96 3i3mA1 ILE 201 HA -0.24 0.08 0.46 -0.75 4.18 3.73 3i3mA1 ILE 201 HB 0.03 0.09 0.19 -0.04 1.89 2.16 3i3mA1 ILE 201 HG12 0.05 -0.04 -0.49 -0.04 1.49 0.97 3i3mA1 ILE 201 HG13 0.09 0.02 -0.11 -0.04 1.21 1.16 3i3mA1 ILE 201 HG23 0.18 0.01 -0.07 -0.04 0.93 1.01 3i3mA1 ILE 201 HD13 0.16 0.01 -0.03 -0.04 0.88 0.98 3i3mA1 ASP 202 H -0.02 0.37 0.35 -0.55 8.40 8.55 3i3mA1 ASP 202 HA 0.02 0.28 1.04 -0.75 4.63 5.21 3i3mA1 ASP 202 HB2 0.02 0.00 0.27 -0.04 2.71 2.96 3i3mA1 ASP 202 HB3 0.07 -0.02 0.03 -0.04 2.70 2.73 3i3mA1 CYS 203 H -0.13 0.14 -0.12 -0.55 8.50 7.84 3i3mA1 CYS 203 HA -0.10 0.30 0.80 -0.75 4.58 4.82 3i3mA1 CYS 203 HB2 -0.30 0.09 0.04 -0.04 2.97 2.76 3i3mA1 CYS 203 HB3 -0.21 -0.00 -0.24 -0.04 2.97 2.48 3i3mA1 ARG 204 H -0.11 0.57 0.32 -0.55 8.46 8.69 3i3mA1 ARG 204 HA -0.13 0.11 1.02 -0.75 4.34 4.59 3i3mA1 ARG 204 HB2 -0.09 0.08 -0.05 -0.04 1.90 1.79 3i3mA1 ARG 204 HB3 -0.06 -0.07 0.06 -0.04 1.80 1.69 3i3mA1 ARG 204 HG2 -0.05 -0.07 -0.41 -0.04 1.67 1.10 3i3mA1 ARG 204 HG3 -0.07 0.09 -0.02 -0.04 1.67 1.63 3i3mA1 ARG 204 HD2 -0.16 0.19 -0.24 -0.04 3.22 2.97 3i3mA1 ARG 204 HD3 -0.46 -0.08 -0.20 -0.04 3.22 2.43 3i3mA1 TYR 205 H 0.06 0.60 0.31 -0.55 8.29 8.70 3i3mA1 TYR 205 HA 0.09 0.40 1.15 -0.75 4.56 5.44 3i3mA1 TYR 205 HB2 0.02 -0.12 0.02 -0.04 3.06 2.93 3i3mA1 TYR 205 HB3 0.07 0.03 -0.02 -0.04 2.98 3.01 3i3mA1 TYR 205 HD2 -0.00 0.04 -0.09 -0.04 7.15 7.05 3i3mA1 TYR 205 HE2 -0.25 0.01 -0.08 -0.04 6.85 6.50 3i3mA1 ASN 206 H 0.25 0.60 0.36 -0.55 8.53 9.20 3i3mA1 ASN 206 HA 0.05 0.43 0.94 -0.75 4.76 5.43 3i3mA1 ASN 206 HB2 0.11 0.02 -0.15 -0.04 2.88 2.81 3i3mA1 ASN 206 HB3 0.26 -0.06 -0.02 -0.04 2.79 2.94 3i3mA1 ASN 206 HD21 -0.01 -0.07 -0.26 -0.04 7.03 6.65 3i3mA1 ASN 206 HD22 -0.02 0.01 -0.32 -0.04 7.74 7.37 3i3mA1 LEU 207 H -0.05 0.49 0.30 -0.55 8.37 8.57 3i3mA1 LEU 207 HA -0.18 0.26 0.98 -0.75 4.35 4.66 3i3mA1 LEU 207 HB2 -0.16 -0.09 0.17 -0.04 1.64 1.53 3i3mA1 LEU 207 HB3 -0.63 0.01 -0.03 -0.04 1.64 0.95 3i3mA1 LEU 207 HG -0.17 0.01 -0.18 -0.04 1.64 1.26 3i3mA1 LEU 207 HD13 -0.71 -0.02 -0.11 -0.04 0.93 0.06 3i3mA1 LEU 207 HD23 -0.18 0.04 -0.17 -0.04 0.89 0.53 3i3mA1 THR 208 H -0.22 0.71 0.27 -0.55 8.28 8.48 3i3mA1 THR 208 HA -0.12 0.33 1.19 -0.75 4.39 5.04 3i3mA1 THR 208 HB -0.11 -0.07 0.20 -0.04 4.32 4.30 3i3mA1 THR 208 HG23 -0.11 0.00 -0.19 -0.04 1.22 0.88 3i3mA1 PHE 209 H 0.13 0.73 0.34 -0.55 8.34 8.99 3i3mA1 PHE 209 HA 0.02 0.23 0.96 -0.75 4.62 5.08 3i3mA1 PHE 209 HB2 0.10 -0.03 0.20 -0.04 3.15 3.38 3i3mA1 PHE 209 HB3 0.08 -0.00 0.05 -0.04 3.06 3.14 3i3mA1 PHE 209 HD2 -0.01 0.12 -0.04 -0.04 7.28 7.31 3i3mA1 PHE 209 HE2 0.04 -0.05 -0.16 -0.04 7.38 7.17 3i3mA1 PHE 209 HZ -0.28 -0.10 -0.06 -0.04 7.32 6.83 3i3mA1 ARG 210 H 0.13 0.58 0.42 -0.55 8.46 9.04 3i3mA1 ARG 210 HA 0.24 0.33 0.80 -0.75 4.34 4.95 3i3mA1 ARG 210 HB2 0.02 -0.11 -0.18 -0.04 1.90 1.60 3i3mA1 ARG 210 HB3 0.02 0.07 -0.10 -0.04 1.80 1.74 3i3mA1 ARG 210 HG2 -0.06 0.15 -0.27 -0.04 1.67 1.45 3i3mA1 ARG 210 HG3 0.00 -0.01 -0.56 -0.04 1.67 1.07 3i3mA1 ARG 210 HD2 0.20 -0.07 -0.19 -0.04 3.22 3.13 3i3mA1 ARG 210 HD3 0.08 0.04 -0.16 -0.04 3.22 3.14 3i3mA1 GLN 211 H 0.14 0.42 0.05 -0.55 8.47 8.53 3i3mA1 GLN 211 HA -0.02 -0.07 0.90 -0.75 4.36 4.42 3i3mA1 GLN 211 HB2 0.15 0.01 0.01 -0.04 2.15 2.28 3i3mA1 GLN 211 HB3 0.10 0.08 0.22 -0.04 2.02 2.38 3i3mA1 GLN 211 HG2 -0.00 0.03 -0.09 -0.04 2.40 2.29 3i3mA1 GLN 211 HG3 -0.01 0.11 0.07 -0.04 2.39 2.52 3i3mA1 GLN 211 HE21 0.03 -0.07 0.03 -0.04 6.97 6.91 3i3mA1 GLN 211 HE22 0.01 0.29 0.05 -0.04 7.69 8.01 3i3mA1 ALA 212 H -0.15 0.07 -0.06 -0.55 8.40 7.72 3i3mA1 ALA 212 HA -0.28 0.19 0.71 -0.75 4.34 4.21 3i3mA1 ALA 212 HB3 -1.07 0.01 -0.11 -0.04 1.41 0.19 3i3mA1 GLY 213 H -0.07 -0.04 -0.06 -0.55 8.43 7.71 3i3mA1 GLY 213 HA2 -0.02 0.29 0.85 -0.51 4.01 4.62 3i3mA1 GLY 213 HA3 0.01 -0.01 0.30 -0.51 4.01 3.80 3i3mA1 LYS 214 H 0.03 0.16 0.03 -0.55 8.42 8.08 3i3mA1 LYS 214 HA 0.02 0.05 0.18 -0.75 4.32 3.82 3i3mA1 LYS 214 HB2 0.01 0.21 -0.13 -0.04 1.87 1.92 3i3mA1 LYS 214 HB3 0.01 0.02 0.06 -0.04 1.79 1.84 3i3mA1 LYS 214 HG2 0.00 0.05 -0.06 -0.04 1.46 1.41 3i3mA1 LYS 214 HG3 0.01 0.01 -0.01 -0.04 1.46 1.43 3i3mA1 LYS 214 HD2 0.03 -0.14 -0.11 -0.04 1.69 1.43 3i3mA1 LYS 214 HD3 0.01 0.01 -0.30 -0.04 1.68 1.36 3i3mA1 LYS 214 HE2 -0.01 0.06 -0.04 -0.04 2.99 2.96 3i3mA1 LYS 214 HE3 -0.00 0.02 -0.02 -0.04 2.99 2.95