============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 46 rings ring int. center anis. iso. TRP 18 1.040 18.010 22.431 153.771 -99.200 -91.000 TRP6 18 1.020 19.751 20.819 153.908 -99.200 -91.000 TYR 19 0.840 16.389 25.511 161.458 -99.200 -91.000 HIS 20 0.900 24.404 27.341 158.155 -99.200 -91.000 PHE 32 1.000 14.409 19.345 155.999 -99.200 -91.000 TRP 42 1.040 12.447 12.741 164.013 -99.200 -91.000 TRP6 42 1.020 13.373 10.630 164.564 -99.200 -91.000 PHE 45 1.000 21.558 9.560 157.962 -99.200 -91.000 PHE 55 1.000 22.084 10.281 146.559 -99.200 -91.000 PHE 56 1.000 28.957 3.860 140.506 -99.200 -91.000 TRP 59 1.040 36.759 6.640 151.578 -99.200 -91.000 TRP6 59 1.020 35.540 4.885 152.589 -99.200 -91.000 TYR 62 0.840 28.098 7.935 148.854 -99.200 -91.000 PHE 66 1.000 26.638 12.184 147.249 -99.200 -91.000 PHE 73 1.000 19.951 16.024 152.386 -99.200 -91.000 TRP 74 1.040 26.263 10.209 152.521 -99.200 -91.000 TRP6 74 1.020 24.876 8.561 153.501 -99.200 -91.000 HIS 81 0.900 33.861 9.123 163.550 -99.200 -91.000 TRP 89 1.040 23.270 11.177 167.605 -99.200 -91.000 TRP6 89 1.020 22.775 13.291 166.678 -99.200 -91.000 PHE 98 1.000 8.311 4.014 141.819 -99.200 -91.000 PHE 104 1.000 6.423 5.979 158.048 -99.200 -91.000 HIS 106 0.900 10.155 3.947 163.313 -99.200 -91.000 TYR 107 0.840 16.935 -0.421 161.878 -99.200 -91.000 PHE 110 1.000 23.477 5.852 161.172 -99.200 -91.000 HIS 118 0.900 38.340 0.376 156.150 -99.200 -91.000 TYR 119 0.840 34.067 7.812 157.319 -99.200 -91.000 PHE 126 1.000 12.428 -3.264 162.754 -99.200 -91.000 HIS 138 0.900 23.535 -3.890 154.471 -99.200 -91.000 PHE 143 1.000 29.305 4.437 152.703 -99.200 -91.000 TYR 146 0.840 33.279 5.446 141.879 -99.200 -91.000 HIS 150 0.900 36.831 -0.113 152.541 -99.200 -91.000 HIS 162 0.900 25.266 3.221 139.008 -99.200 -91.000 TRP 165 1.040 23.423 0.179 152.567 -99.200 -91.000 TRP6 165 1.020 22.238 2.213 152.840 -99.200 -91.000 TRP 166 1.040 27.691 1.615 156.577 -99.200 -91.000 TRP6 166 1.020 25.745 2.915 156.231 -99.200 -91.000 TYR 167 0.840 26.628 -1.748 148.713 -99.200 -91.000 TYR 171 0.840 20.799 -4.229 147.659 -99.200 -91.000 TYR 179 0.840 14.347 8.724 141.850 -99.200 -91.000 HIS 187 0.900 17.886 1.804 137.183 -99.200 -91.000 TYR 189 0.840 21.577 -6.195 142.237 -99.200 -91.000 TRP 193 1.040 13.551 -1.451 154.450 -99.200 -91.000 TRP6 193 1.020 15.368 -0.296 155.426 -99.200 -91.000 HIS 201 0.900 9.603 -5.794 142.742 -99.200 -91.000 TYR 203 0.840 10.445 1.389 149.296 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2j64B1 GLY 11 HA2 0.02 -0.03 0.09 -0.51 4.01 3.58 2j64B1 GLY 11 HA3 0.01 -0.07 0.11 -0.51 4.01 3.55 2j64B1 PRO 12 HA -0.01 0.01 0.65 -0.51 4.44 4.59 2j64B1 PRO 12 HB2 -0.01 -0.03 0.02 -0.04 2.28 2.22 2j64B1 PRO 12 HB3 -0.02 0.00 0.07 -0.04 2.02 2.03 2j64B1 PRO 12 HG2 0.06 0.18 0.22 -0.04 2.03 2.44 2j64B1 PRO 12 HG3 0.04 -0.00 0.10 -0.04 2.03 2.12 2j64B1 PRO 12 HD2 0.04 0.20 0.12 -0.04 3.68 4.00 2j64B1 PRO 12 HD3 0.02 0.05 0.10 -0.04 3.65 3.79 2j64B1 ARG 13 H -0.01 0.03 0.23 -0.55 8.46 8.15 2j64B1 ARG 13 HA 0.05 0.30 0.82 -0.75 4.34 4.76 2j64B1 ARG 13 HB2 -0.00 -0.08 0.10 -0.04 1.90 1.88 2j64B1 ARG 13 HB3 0.06 0.01 0.11 -0.04 1.80 1.94 2j64B1 ARG 13 HG2 0.03 0.05 0.01 -0.04 1.67 1.72 2j64B1 ARG 13 HG3 0.02 0.17 -0.16 -0.04 1.67 1.65 2j64B1 ARG 13 HD2 -0.00 0.04 0.01 -0.04 3.22 3.23 2j64B1 ARG 13 HD3 -0.01 -0.08 0.03 -0.04 3.22 3.12 2j64B1 ASN 14 H -0.00 0.13 0.15 -0.55 8.53 8.26 2j64B1 ASN 14 HA 0.14 0.19 0.37 -0.75 4.76 4.70 2j64B1 ASN 14 HB2 0.00 -0.11 0.20 -0.04 2.88 2.93 2j64B1 ASN 14 HB3 0.17 0.31 0.04 -0.04 2.79 3.28 2j64B1 ASN 14 HD21 -0.19 0.03 -0.06 -0.04 7.03 6.77 2j64B1 ASN 14 HD22 -0.12 0.18 -0.23 -0.04 7.74 7.54 2j64B1 CYS 15 H 0.02 0.27 0.11 -0.55 8.50 8.36 2j64B1 CYS 15 HA -0.13 0.13 0.26 -0.75 4.58 4.09 2j64B1 CYS 15 HB2 -0.02 0.23 -0.28 -0.04 2.97 2.87 2j64B1 CYS 15 HB3 -0.08 -0.04 -0.25 -0.04 2.97 2.55 2j64B1 ARG 16 H -0.15 0.11 -0.02 -0.55 8.46 7.85 2j64B1 ARG 16 HA -0.16 0.16 0.51 -0.75 4.34 4.09 2j64B1 ARG 16 HB2 -0.26 0.12 0.18 -0.04 1.90 1.90 2j64B1 ARG 16 HB3 -0.22 -0.04 0.03 -0.04 1.80 1.54 2j64B1 ARG 16 HG2 -0.17 -0.02 -0.05 -0.04 1.67 1.38 2j64B1 ARG 16 HG3 -0.20 0.09 0.06 -0.04 1.67 1.58 2j64B1 ARG 16 HD2 -0.31 0.04 0.05 -0.04 3.22 2.96 2j64B1 ARG 16 HD3 -0.23 -0.02 0.00 -0.04 3.22 2.93 2j64B1 GLU 17 H -0.13 0.02 -0.24 -0.55 8.60 7.70 2j64B1 GLU 17 HA -0.10 0.11 0.47 -0.75 4.29 4.02 2j64B1 GLU 17 HB2 -0.10 -0.02 0.09 -0.04 2.09 2.02 2j64B1 GLU 17 HB3 -0.07 0.13 0.13 -0.04 1.99 2.14 2j64B1 GLU 17 HG2 -0.05 0.07 -0.05 -0.04 2.34 2.27 2j64B1 GLU 17 HG3 -0.06 0.05 0.05 -0.04 2.34 2.34 2j64B1 LEU 18 H -0.13 0.21 -0.26 -0.55 8.37 7.65 2j64B1 LEU 18 HA -0.12 0.08 0.37 -0.75 4.35 3.92 2j64B1 LEU 18 HB2 -0.27 0.03 0.12 -0.04 1.64 1.48 2j64B1 LEU 18 HB3 -0.42 0.03 -0.06 -0.04 1.64 1.16 2j64B1 LEU 18 HG -0.11 -0.02 0.01 -0.04 1.64 1.48 2j64B1 LEU 18 HD13 -0.31 0.00 -0.15 -0.04 0.93 0.44 2j64B1 LEU 18 HD23 -0.11 0.02 0.01 -0.04 0.89 0.76 2j64B1 LEU 19 H -0.16 0.40 -0.22 -0.55 8.37 7.85 2j64B1 LEU 19 HA -0.11 0.10 0.30 -0.75 4.35 3.88 2j64B1 LEU 19 HB2 -0.13 0.01 0.09 -0.04 1.64 1.58 2j64B1 LEU 19 HB3 -0.12 0.07 0.14 -0.04 1.64 1.69 2j64B1 LEU 19 HG -0.08 -0.02 -0.21 -0.04 1.64 1.30 2j64B1 LEU 19 HD13 -0.05 -0.02 -0.05 -0.04 0.93 0.77 2j64B1 LEU 19 HD23 -0.09 0.00 -0.14 -0.04 0.89 0.62 2j64B1 SER 20 H -0.10 0.51 -0.20 -0.55 8.46 8.12 2j64B1 SER 20 HA -0.07 0.02 0.44 -0.75 4.49 4.13 2j64B1 SER 20 HB2 -0.08 0.14 0.17 -0.04 3.95 4.14 2j64B1 SER 20 HB3 -0.06 -0.05 0.01 -0.04 3.93 3.78 2j64B1 GLN 21 H -0.07 0.33 -0.46 -0.55 8.47 7.73 2j64B1 GLN 21 HA -0.04 0.08 0.56 -0.75 4.36 4.21 2j64B1 GLN 21 HB2 -0.05 0.09 0.10 -0.04 2.15 2.25 2j64B1 GLN 21 HB3 -0.03 -0.06 0.16 -0.04 2.02 2.05 2j64B1 GLN 21 HG2 -0.04 -0.05 -0.03 -0.04 2.40 2.25 2j64B1 GLN 21 HG3 -0.06 0.25 0.06 -0.04 2.39 2.60 2j64B1 GLN 21 HE21 -0.02 -0.01 -0.07 -0.04 6.97 6.83 2j64B1 GLN 21 HE22 -0.03 -0.02 -0.04 -0.04 7.69 7.55 2j64B1 GLY 22 H -0.05 0.50 -0.65 -0.55 8.43 7.68 2j64B1 GLY 22 HA2 -0.03 0.03 0.24 -0.51 4.01 3.73 2j64B1 GLY 22 HA3 -0.02 0.07 0.49 -0.51 4.01 4.04 2j64B1 ALA 23 H -0.08 0.53 -0.14 -0.55 8.40 8.16 2j64B1 ALA 23 HA 0.02 0.06 0.74 -0.75 4.34 4.42 2j64B1 ALA 23 HB3 -0.18 -0.02 -0.06 -0.04 1.41 1.11 2j64B1 THR 24 H 0.01 0.28 0.07 -0.55 8.28 8.09 2j64B1 THR 24 HA -0.03 0.17 0.39 -0.75 4.39 4.17 2j64B1 THR 24 HB 0.00 -0.03 0.07 -0.04 4.32 4.32 2j64B1 THR 24 HG23 -0.02 0.02 -0.12 -0.04 1.22 1.07 2j64B1 LEU 25 H 0.08 0.12 -0.18 -0.55 8.37 7.84 2j64B1 LEU 25 HA 0.04 0.11 0.84 -0.75 4.35 4.58 2j64B1 LEU 25 HB2 0.07 0.01 -0.00 -0.04 1.64 1.68 2j64B1 LEU 25 HB3 0.04 0.05 0.01 -0.04 1.64 1.71 2j64B1 LEU 25 HG 0.04 -0.06 -0.04 -0.04 1.64 1.55 2j64B1 LEU 25 HD13 0.03 0.01 -0.02 -0.04 0.93 0.91 2j64B1 LEU 25 HD23 0.03 0.03 -0.19 -0.04 0.89 0.72 2j64B1 SER 26 H 0.03 0.08 0.15 -0.55 8.46 8.17 2j64B1 SER 26 HA -0.09 0.20 0.54 -0.75 4.49 4.38 2j64B1 SER 26 HB2 0.07 0.03 0.16 -0.04 3.95 4.17 2j64B1 SER 26 HB3 -0.04 0.10 0.21 -0.04 3.93 4.16 2j64B1 GLY 27 H -0.54 0.47 0.40 -0.55 8.43 8.21 2j64B1 GLY 27 HA2 -0.31 0.01 0.29 -0.51 4.01 3.49 2j64B1 GLY 27 HA3 -0.19 0.13 0.52 -0.51 4.01 3.96 2j64B1 TRP 28 H 0.09 0.15 0.16 -0.55 7.97 7.82 2j64B1 TRP 28 HA -0.05 0.30 0.89 -0.75 4.62 5.01 2j64B1 TRP 28 HB2 -0.06 -0.03 0.13 -0.04 3.23 3.23 2j64B1 TRP 28 HB3 -0.04 0.04 -0.03 -0.04 3.23 3.15 2j64B1 TRP 28 HD1 0.14 -0.02 -0.02 -0.04 7.22 7.27 2j64B1 TRP 28 HE1 0.18 0.32 0.02 -0.04 10.20 10.67 2j64B1 TRP 28 HE3 -0.09 0.08 -0.37 -0.04 7.59 7.17 2j64B1 TRP 28 HZ2 -0.32 0.07 -0.11 -0.04 7.44 7.04 2j64B1 TRP 28 HZ3 -0.31 0.21 -0.33 -0.04 7.13 6.66 2j64B1 TRP 28 HH2 -1.56 0.01 -0.19 -0.04 7.19 5.41 2j64B1 TYR 29 H 0.25 0.66 0.42 -0.55 8.29 9.07 2j64B1 TYR 29 HA 0.16 0.15 0.79 -0.75 4.56 4.91 2j64B1 TYR 29 HB2 0.01 -0.03 -0.07 -0.04 3.06 2.92 2j64B1 TYR 29 HB3 0.05 0.05 0.02 -0.04 2.98 3.07 2j64B1 TYR 29 HD2 -0.07 0.02 -0.09 -0.04 7.15 6.97 2j64B1 TYR 29 HE2 -0.10 -0.01 -0.07 -0.04 6.85 6.63 2j64B1 HIS 30 H 0.35 0.19 0.12 -0.55 8.41 8.53 2j64B1 HIS 30 HA 0.11 0.20 0.87 -0.75 4.63 5.05 2j64B1 HIS 30 HB2 0.07 -0.02 0.08 -0.04 3.26 3.36 2j64B1 HIS 30 HB3 0.05 0.09 -0.08 -0.04 3.20 3.22 2j64B1 HIS 30 HD2 0.02 0.00 -0.12 -0.04 6.97 6.83 2j64B1 HIS 30 HE1 -0.00 -0.02 -0.12 -0.04 7.75 7.57 2j64B1 LEU 31 H 0.06 0.69 0.23 -0.55 8.37 8.80 2j64B1 LEU 31 HA 0.07 0.20 0.72 -0.75 4.35 4.59 2j64B1 LEU 31 HB2 0.04 0.08 0.06 -0.04 1.64 1.78 2j64B1 LEU 31 HB3 0.05 0.03 -0.15 -0.04 1.64 1.53 2j64B1 LEU 31 HG 0.07 0.00 -0.55 -0.04 1.64 1.13 2j64B1 LEU 31 HD13 0.05 -0.05 -0.39 -0.04 0.93 0.50 2j64B1 LEU 31 HD23 0.08 -0.03 -0.16 -0.04 0.89 0.73 2j64B1 CYS 32 H 0.05 0.88 0.14 -0.55 8.50 9.02 2j64B1 CYS 32 HA 0.04 0.20 0.89 -0.75 4.58 4.96 2j64B1 CYS 32 HB2 0.04 0.08 -0.07 -0.04 2.97 2.98 2j64B1 CYS 32 HB3 0.03 -0.01 -0.05 -0.04 2.97 2.90 2j64B1 LEU 33 H 0.02 0.85 0.23 -0.55 8.37 8.93 2j64B1 LEU 33 HA 0.02 0.20 0.50 -0.75 4.35 4.32 2j64B1 LEU 33 HB2 0.01 -0.13 0.16 -0.04 1.64 1.64 2j64B1 LEU 33 HB3 0.00 -0.06 0.06 -0.04 1.64 1.60 2j64B1 LEU 33 HG 0.00 0.07 -0.08 -0.04 1.64 1.59 2j64B1 LEU 33 HD13 -0.01 -0.01 -0.05 -0.04 0.93 0.81 2j64B1 LEU 33 HD23 -0.01 0.02 -0.04 -0.04 0.89 0.81 2j64B1 PRO 34 HA 0.01 0.12 0.29 -0.51 4.44 4.35 2j64B1 PRO 34 HB2 0.00 -0.00 -0.01 -0.04 2.28 2.23 2j64B1 PRO 34 HB3 0.01 0.03 0.13 -0.04 2.02 2.14 2j64B1 PRO 34 HG2 0.01 0.12 0.10 -0.04 2.03 2.22 2j64B1 PRO 34 HG3 0.03 0.07 0.12 -0.04 2.03 2.22 2j64B1 PRO 34 HD2 0.00 0.03 0.14 -0.04 3.68 3.81 2j64B1 PRO 34 HD3 0.03 0.20 0.23 -0.04 3.65 4.07 2j64B1 GLU 35 H 0.01 -0.07 -0.90 -0.55 8.60 7.09 2j64B1 GLU 35 HA 0.01 0.15 0.51 -0.75 4.29 4.21 2j64B1 GLU 35 HB2 0.02 0.01 0.02 -0.04 2.09 2.09 2j64B1 GLU 35 HB3 0.01 -0.06 -0.02 -0.04 1.99 1.89 2j64B1 GLU 35 HG2 0.02 0.04 -0.58 -0.04 2.34 1.78 2j64B1 GLU 35 HG3 0.02 0.00 -0.04 -0.04 2.34 2.28 2j64B1 GLY 36 H 0.02 0.75 -0.09 -0.55 8.43 8.56 2j64B1 GLY 36 HA2 0.02 0.06 0.20 -0.51 4.01 3.77 2j64B1 GLY 36 HA3 0.01 0.13 0.67 -0.51 4.01 4.31 2j64B1 ARG 37 H 0.02 0.03 0.07 -0.55 8.46 8.03 2j64B1 ARG 37 HA 0.02 0.21 0.95 -0.75 4.34 4.77 2j64B1 ARG 37 HB2 0.01 0.02 -0.13 -0.04 1.90 1.77 2j64B1 ARG 37 HB3 0.01 -0.10 0.01 -0.04 1.80 1.68 2j64B1 ARG 37 HG2 0.00 0.14 -0.20 -0.04 1.67 1.57 2j64B1 ARG 37 HG3 0.01 -0.01 0.08 -0.04 1.67 1.72 2j64B1 ARG 37 HD2 0.00 0.03 -0.01 -0.04 3.22 3.21 2j64B1 ARG 37 HD3 0.01 -0.01 -0.03 -0.04 3.22 3.15 2j64B1 ALA 38 H 0.04 0.14 0.17 -0.55 8.40 8.21 2j64B1 ALA 38 HA 0.06 0.36 0.90 -0.75 4.34 4.92 2j64B1 ALA 38 HB3 0.14 -0.01 0.06 -0.04 1.41 1.56 2j64B1 LEU 39 H 0.02 0.63 0.23 -0.55 8.37 8.70 2j64B1 LEU 39 HA -0.07 0.22 0.94 -0.75 4.35 4.68 2j64B1 LEU 39 HB2 -0.02 -0.01 -0.24 -0.04 1.64 1.33 2j64B1 LEU 39 HB3 -0.00 -0.05 -0.01 -0.04 1.64 1.54 2j64B1 LEU 39 HG -0.02 0.05 -0.37 -0.04 1.64 1.27 2j64B1 LEU 39 HD13 -0.05 0.01 0.00 -0.04 0.93 0.86 2j64B1 LEU 39 HD23 -0.04 -0.03 -0.10 -0.04 0.89 0.68 2j64B1 PRO 40 HA -0.19 0.32 0.79 -0.51 4.44 4.84 2j64B1 PRO 40 HB2 -0.10 -0.02 0.04 -0.04 2.28 2.15 2j64B1 PRO 40 HB3 -0.16 0.01 0.03 -0.04 2.02 1.85 2j64B1 PRO 40 HG2 -0.20 0.01 0.05 -0.04 2.03 1.85 2j64B1 PRO 40 HG3 -0.60 0.02 0.00 -0.04 2.03 1.42 2j64B1 PRO 40 HD2 -0.13 0.11 0.23 -0.04 3.68 3.85 2j64B1 PRO 40 HD3 -0.21 0.21 0.04 -0.04 3.65 3.66 2j64B1 VAL 41 H 0.18 0.67 0.41 -0.55 8.24 8.96 2j64B1 VAL 41 HA 0.13 0.17 0.72 -0.75 4.13 4.39 2j64B1 VAL 41 HB -0.00 -0.00 -0.01 -0.04 2.12 2.06 2j64B1 VAL 41 HG13 0.03 0.04 -0.28 -0.04 0.97 0.72 2j64B1 VAL 41 HG23 0.05 -0.02 -0.26 -0.04 0.95 0.69 2j64B1 PHE 42 H -0.52 0.27 0.14 -0.55 8.34 7.68 2j64B1 PHE 42 HA -0.90 0.23 0.90 -0.75 4.62 4.10 2j64B1 PHE 42 HB2 -2.01 0.02 0.01 -0.04 3.15 1.13 2j64B1 PHE 42 HB3 -0.48 0.01 0.15 -0.04 3.06 2.69 2j64B1 PHE 42 HD2 -0.76 -0.07 -0.28 -0.04 7.28 6.14 2j64B1 PHE 42 HE2 -0.04 -0.05 -0.15 -0.04 7.38 7.09 2j64B1 PHE 42 HZ -0.02 -0.02 -0.12 -0.04 7.32 7.12 2j64B1 CYS 43 H -0.53 0.75 0.32 -0.55 8.50 8.49 2j64B1 CYS 43 HA -0.03 0.33 1.02 -0.75 4.58 5.15 2j64B1 CYS 43 HB2 -0.15 0.07 0.10 -0.04 2.97 2.95 2j64B1 CYS 43 HB3 -0.14 -0.03 -0.15 -0.04 2.97 2.62 2j64B1 ASP 44 H 0.17 0.81 0.28 -0.55 8.40 9.12 2j64B1 ASP 44 HA 0.11 0.09 0.87 -0.75 4.63 4.95 2j64B1 ASP 44 HB2 0.29 0.08 0.08 -0.04 2.71 3.12 2j64B1 ASP 44 HB3 0.31 -0.00 0.21 -0.04 2.70 3.18 2j64B1 MET 45 H 0.03 0.21 0.07 -0.55 8.47 8.23 2j64B1 MET 45 HA 0.01 -0.05 0.59 -0.75 4.52 4.31 2j64B1 MET 45 HB2 0.00 -0.04 -0.39 -0.04 2.15 1.69 2j64B1 MET 45 HB3 -0.02 0.13 -0.03 -0.04 2.03 2.06 2j64B1 MET 45 HG2 -0.07 -0.00 -0.40 -0.04 2.63 2.12 2j64B1 MET 45 HG3 -0.08 0.22 -0.40 -0.04 2.56 2.27 2j64B1 MET 45 HE3 -0.39 -0.02 -0.07 -0.04 2.10 1.59 2j64B1 ASP 46 H 0.11 -0.13 -0.25 -0.55 8.40 7.58 2j64B1 ASP 46 HA 0.05 0.40 0.97 -0.75 4.63 5.29 2j64B1 ASP 46 HB2 0.05 0.02 -0.09 -0.04 2.71 2.64 2j64B1 ASP 46 HB3 0.06 -0.05 -0.00 -0.04 2.70 2.66 2j64B1 THR 47 H 0.12 -0.03 -0.01 -0.55 8.28 7.81 2j64B1 THR 47 HA 0.03 0.04 0.29 -0.75 4.39 4.00 2j64B1 THR 47 HB -0.04 -0.01 0.04 -0.04 4.32 4.27 2j64B1 THR 47 HG23 -0.24 0.02 -0.17 -0.04 1.22 0.80 2j64B1 GLU 48 H 0.05 0.13 0.18 -0.55 8.60 8.41 2j64B1 GLU 48 HA 0.06 0.03 0.33 -0.75 4.29 3.96 2j64B1 GLU 48 HB2 0.52 0.11 -0.24 -0.04 2.09 2.44 2j64B1 GLU 48 HB3 0.20 0.04 0.14 -0.04 1.99 2.33 2j64B1 GLU 48 HG2 -0.04 -0.10 -0.08 -0.04 2.34 2.08 2j64B1 GLU 48 HG3 0.01 0.00 -0.12 -0.04 2.34 2.19 2j64B1 GLY 49 H 0.08 0.27 -0.18 -0.55 8.43 8.06 2j64B1 GLY 49 HA2 0.02 -0.04 0.29 -0.51 4.01 3.77 2j64B1 GLY 49 HA3 0.01 0.16 0.75 -0.51 4.01 4.42 2j64B1 GLY 50 H 0.21 0.48 -0.78 -0.55 8.43 7.79 2j64B1 GLY 50 HA2 0.22 -0.15 -0.15 -0.51 4.01 3.43 2j64B1 GLY 50 HA3 0.04 0.26 -0.09 -0.51 4.01 3.71 2j64B1 GLY 51 H 0.02 0.33 0.23 -0.55 8.43 8.46 2j64B1 GLY 51 HA2 -0.12 0.02 -0.03 -0.51 4.01 3.37 2j64B1 GLY 51 HA3 -0.23 0.17 0.61 -0.51 4.01 4.06 2j64B1 TRP 52 H 0.22 0.39 0.09 -0.55 7.97 8.12 2j64B1 TRP 52 HA 0.07 0.35 0.79 -0.75 4.62 5.07 2j64B1 TRP 52 HB2 0.04 -0.13 0.12 -0.04 3.23 3.22 2j64B1 TRP 52 HB3 0.06 -0.02 -0.15 -0.04 3.23 3.08 2j64B1 TRP 52 HD1 0.01 -0.09 -0.12 -0.04 7.22 6.98 2j64B1 TRP 52 HE1 -0.01 0.22 -0.20 -0.04 10.20 10.17 2j64B1 TRP 52 HE3 0.09 -0.02 -0.62 -0.04 7.59 7.01 2j64B1 TRP 52 HZ2 0.02 0.03 -0.14 -0.04 7.44 7.30 2j64B1 TRP 52 HZ3 0.12 0.08 -0.39 -0.04 7.13 6.90 2j64B1 TRP 52 HH2 0.10 -0.01 -0.22 -0.04 7.19 7.01 2j64B1 LEU 53 H 0.31 0.72 0.37 -0.55 8.37 9.22 2j64B1 LEU 53 HA 0.14 0.27 0.91 -0.75 4.35 4.93 2j64B1 LEU 53 HB2 0.27 -0.07 0.16 -0.04 1.64 1.96 2j64B1 LEU 53 HB3 0.25 -0.07 0.25 -0.04 1.64 2.03 2j64B1 LEU 53 HG 0.09 0.01 -0.06 -0.04 1.64 1.64 2j64B1 LEU 53 HD13 0.11 -0.01 -0.02 -0.04 0.93 0.97 2j64B1 LEU 53 HD23 0.07 0.03 -0.24 -0.04 0.89 0.70 2j64B1 VAL 54 H 0.20 0.60 0.25 -0.55 8.24 8.74 2j64B1 VAL 54 HA 0.03 0.10 0.80 -0.75 4.13 4.31 2j64B1 VAL 54 HB 0.17 -0.00 0.16 -0.04 2.12 2.40 2j64B1 VAL 54 HG13 -0.15 -0.02 -0.10 -0.04 0.97 0.66 2j64B1 VAL 54 HG23 0.14 -0.00 -0.07 -0.04 0.95 0.97 2j64B1 PHE 55 H -0.27 0.49 0.42 -0.55 8.34 8.43 2j64B1 PHE 55 HA 0.12 0.22 0.94 -0.75 4.62 5.14 2j64B1 PHE 55 HB2 -0.36 -0.10 0.13 -0.04 3.15 2.77 2j64B1 PHE 55 HB3 -0.19 0.05 -0.04 -0.04 3.06 2.85 2j64B1 PHE 55 HD2 -0.56 -0.02 -0.10 -0.04 7.28 6.57 2j64B1 PHE 55 HE2 -0.22 -0.01 -0.20 -0.04 7.38 6.91 2j64B1 PHE 55 HZ -0.45 -0.03 -0.12 -0.04 7.32 6.68 2j64B1 GLN 56 H -0.51 0.32 0.23 -0.55 8.47 7.96 2j64B1 GLN 56 HA -0.28 0.35 0.72 -0.75 4.36 4.40 2j64B1 GLN 56 HB2 -0.02 -0.00 -0.06 -0.04 2.15 2.03 2j64B1 GLN 56 HB3 -0.24 -0.14 0.07 -0.04 2.02 1.66 2j64B1 GLN 56 HG2 0.39 0.19 0.16 -0.04 2.40 3.10 2j64B1 GLN 56 HG3 0.87 -0.06 -0.02 -0.04 2.39 3.15 2j64B1 GLN 56 HE21 -0.02 0.13 -0.15 -0.04 6.97 6.89 2j64B1 GLN 56 HE22 0.20 -0.04 -0.28 -0.04 7.69 7.54 2j64B1 ARG 57 H -0.46 0.45 0.31 -0.55 8.46 8.22 2j64B1 ARG 57 HA -0.28 0.31 0.97 -0.75 4.34 4.59 2j64B1 ARG 57 HB2 -0.63 -0.04 -0.22 -0.04 1.90 0.96 2j64B1 ARG 57 HB3 -0.50 -0.04 0.12 -0.04 1.80 1.33 2j64B1 ARG 57 HG2 -0.14 0.01 -0.03 -0.04 1.67 1.48 2j64B1 ARG 57 HG3 -0.21 0.04 0.17 -0.04 1.67 1.63 2j64B1 ARG 57 HD2 -0.19 -0.02 -0.04 -0.04 3.22 2.92 2j64B1 ARG 57 HD3 -0.28 -0.08 -0.06 -0.04 3.22 2.77 2j64B1 ARG 58 H -0.14 0.73 0.43 -0.55 8.46 8.93 2j64B1 ARG 58 HA -0.08 0.06 0.95 -0.75 4.34 4.51 2j64B1 ARG 58 HB2 -0.04 -0.05 0.09 -0.04 1.90 1.87 2j64B1 ARG 58 HB3 0.03 -0.01 0.00 -0.04 1.80 1.79 2j64B1 ARG 58 HG2 -0.18 -0.10 -0.20 -0.04 1.67 1.14 2j64B1 ARG 58 HG3 -0.19 0.14 -0.00 -0.04 1.67 1.58 2j64B1 ARG 58 HD2 -0.45 0.13 0.08 -0.04 3.22 2.95 2j64B1 ARG 58 HD3 -1.07 0.02 -0.04 -0.04 3.22 2.08 2j64B1 GLN 59 H -0.09 -0.19 0.23 -0.55 8.47 7.88 2j64B1 GLN 59 HA 0.08 0.41 1.10 -0.75 4.36 5.19 2j64B1 GLN 59 HB2 0.01 0.04 0.08 -0.04 2.15 2.24 2j64B1 GLN 59 HB3 -0.02 0.03 -0.22 -0.04 2.02 1.77 2j64B1 GLN 59 HG2 -0.02 -0.13 -0.10 -0.04 2.40 2.10 2j64B1 GLN 59 HG3 -0.01 -0.01 -0.19 -0.04 2.39 2.14 2j64B1 GLN 59 HE21 0.05 0.06 0.02 -0.04 6.97 7.06 2j64B1 GLN 59 HE22 0.03 -0.08 -0.01 -0.04 7.69 7.59 2j64B1 ASP 60 H -0.37 -0.32 0.27 -0.55 8.40 7.43 2j64B1 ASP 60 HA -0.20 0.31 0.76 -0.75 4.63 4.74 2j64B1 ASP 60 HB2 -0.06 0.05 0.13 -0.04 2.71 2.79 2j64B1 ASP 60 HB3 -0.04 0.16 -0.18 -0.04 2.70 2.60 2j64B1 GLY 61 H -0.96 -0.08 0.19 -0.55 8.43 7.03 2j64B1 GLY 61 HA2 -0.28 0.04 0.35 -0.51 4.01 3.61 2j64B1 GLY 61 HA3 -0.31 0.17 0.36 -0.51 4.01 3.73 2j64B1 SER 62 H -0.11 -0.06 -0.32 -0.55 8.46 7.42 2j64B1 SER 62 HA 0.02 0.18 0.38 -0.75 4.49 4.31 2j64B1 SER 62 HB2 0.03 0.02 0.04 -0.04 3.95 4.00 2j64B1 SER 62 HB3 -0.01 0.07 -0.02 -0.04 3.93 3.94 2j64B1 VAL 63 H 0.14 -0.03 -0.21 -0.55 8.24 7.59 2j64B1 VAL 63 HA 0.12 0.20 0.91 -0.75 4.13 4.60 2j64B1 VAL 63 HB 0.45 -0.05 -0.03 -0.04 2.12 2.46 2j64B1 VAL 63 HG13 0.11 0.04 -0.17 -0.04 0.97 0.91 2j64B1 VAL 63 HG23 0.15 0.05 -0.04 -0.04 0.95 1.07 2j64B1 ASP 64 H 0.08 0.15 0.11 -0.55 8.40 8.18 2j64B1 ASP 64 HA 0.22 0.11 0.67 -0.75 4.63 4.87 2j64B1 ASP 64 HB2 0.08 0.07 0.09 -0.04 2.71 2.90 2j64B1 ASP 64 HB3 -0.00 -0.02 0.11 -0.04 2.70 2.75 2j64B1 PHE 65 H 0.39 0.18 0.13 -0.55 8.34 8.49 2j64B1 PHE 65 HA 0.08 0.13 0.69 -0.75 4.62 4.76 2j64B1 PHE 65 HB2 0.21 0.10 0.00 -0.04 3.15 3.42 2j64B1 PHE 65 HB3 0.29 0.14 0.11 -0.04 3.06 3.56 2j64B1 PHE 65 HD2 0.29 0.07 -0.15 -0.04 7.28 7.45 2j64B1 PHE 65 HE2 0.20 -0.07 -0.13 -0.04 7.38 7.33 2j64B1 PHE 65 HZ 0.05 0.01 -0.09 -0.04 7.32 7.24 2j64B1 PHE 66 H 0.27 0.03 -0.10 -0.55 8.34 8.00 2j64B1 PHE 66 HA 0.04 0.15 0.63 -0.75 4.62 4.69 2j64B1 PHE 66 HB2 -0.42 0.09 0.02 -0.04 3.15 2.79 2j64B1 PHE 66 HB3 -0.10 -0.03 0.16 -0.04 3.06 3.04 2j64B1 PHE 66 HD2 -0.20 0.02 -0.09 -0.04 7.28 6.97 2j64B1 PHE 66 HE2 -0.18 0.08 -0.08 -0.04 7.38 7.16 2j64B1 PHE 66 HZ -0.08 -0.04 -0.02 -0.04 7.32 7.13 2j64B1 ARG 67 H 0.14 0.37 -0.06 -0.55 8.46 8.36 2j64B1 ARG 67 HA -0.04 0.19 0.77 -0.75 4.34 4.51 2j64B1 ARG 67 HB2 -0.41 0.04 -0.15 -0.04 1.90 1.34 2j64B1 ARG 67 HB3 -0.40 -0.12 -0.01 -0.04 1.80 1.23 2j64B1 ARG 67 HG2 -0.40 -0.19 -0.87 -0.04 1.67 0.16 2j64B1 ARG 67 HG3 -1.92 0.07 -0.20 -0.04 1.67 -0.42 2j64B1 ARG 67 HD2 -0.55 -0.08 -0.09 -0.04 3.22 2.46 2j64B1 ARG 67 HD3 -0.28 0.02 -0.22 -0.04 3.22 2.70 2j64B1 SER 68 H -0.16 0.14 0.12 -0.55 8.46 8.02 2j64B1 SER 68 HA -0.85 0.03 0.38 -0.75 4.49 3.29 2j64B1 SER 68 HB2 -0.08 -0.01 0.12 -0.04 3.95 3.94 2j64B1 SER 68 HB3 -0.09 0.16 0.12 -0.04 3.93 4.08 2j64B1 TRP 69 H 0.07 0.15 0.11 -0.55 7.97 7.76 2j64B1 TRP 69 HA 0.08 0.12 0.38 -0.75 4.62 4.45 2j64B1 TRP 69 HB2 -0.02 0.00 0.04 -0.04 3.23 3.22 2j64B1 TRP 69 HB3 0.01 -0.00 0.06 -0.04 3.23 3.25 2j64B1 TRP 69 HD1 0.10 -0.01 -0.19 -0.04 7.22 7.09 2j64B1 TRP 69 HE1 0.18 0.01 -0.05 -0.04 10.20 10.29 2j64B1 TRP 69 HE3 0.12 -0.15 -0.04 -0.04 7.59 7.47 2j64B1 TRP 69 HZ2 0.14 -0.03 -0.02 -0.04 7.44 7.48 2j64B1 TRP 69 HZ3 0.37 0.21 -0.31 -0.04 7.13 7.36 2j64B1 TRP 69 HH2 0.33 0.14 -0.03 -0.04 7.19 7.59 2j64B1 SER 70 H 0.18 0.08 -0.16 -0.55 8.46 8.02 2j64B1 SER 70 HA 0.09 0.11 0.41 -0.75 4.49 4.35 2j64B1 SER 70 HB2 0.07 -0.07 0.05 -0.04 3.95 3.96 2j64B1 SER 70 HB3 0.06 0.10 -0.08 -0.04 3.93 3.97 2j64B1 SER 71 H -0.01 0.02 -0.26 -0.55 8.46 7.67 2j64B1 SER 71 HA 0.01 0.17 0.41 -0.75 4.49 4.33 2j64B1 SER 71 HB2 -0.17 0.02 -0.00 -0.04 3.95 3.76 2j64B1 SER 71 HB3 -0.27 0.09 -0.11 -0.04 3.93 3.61 2j64B1 TYR 72 H 0.08 0.47 -0.24 -0.55 8.29 8.05 2j64B1 TYR 72 HA 0.18 0.07 0.32 -0.75 4.56 4.38 2j64B1 TYR 72 HB2 -0.15 0.07 0.02 -0.04 3.06 2.96 2j64B1 TYR 72 HB3 -0.37 -0.03 -0.06 -0.04 2.98 2.47 2j64B1 TYR 72 HD2 -0.80 0.03 -0.12 -0.04 7.15 6.22 2j64B1 TYR 72 HE2 -0.53 -0.06 0.01 -0.04 6.85 6.23 2j64B1 ARG 73 H -0.16 0.39 -0.32 -0.55 8.46 7.82 2j64B1 ARG 73 HA -0.41 -0.09 0.43 -0.75 4.34 3.51 2j64B1 ARG 73 HB2 -0.31 0.02 0.08 -0.04 1.90 1.65 2j64B1 ARG 73 HB3 -0.07 0.11 0.19 -0.04 1.80 1.99 2j64B1 ARG 73 HG2 0.03 0.06 -0.22 -0.04 1.67 1.49 2j64B1 ARG 73 HG3 0.10 -0.10 0.02 -0.04 1.67 1.65 2j64B1 ARG 73 HD2 0.19 -0.01 -0.02 -0.04 3.22 3.33 2j64B1 ARG 73 HD3 0.29 -0.02 -0.03 -0.04 3.22 3.42 2j64B1 ALA 74 H -0.01 0.49 -0.10 -0.55 8.40 8.23 2j64B1 ALA 74 HA -0.01 0.01 0.61 -0.75 4.34 4.20 2j64B1 ALA 74 HB3 0.02 -0.00 0.12 -0.04 1.41 1.51 2j64B1 GLY 75 H 0.09 0.23 -0.24 -0.55 8.43 7.96 2j64B1 GLY 75 HA2 0.07 -0.11 0.16 -0.51 4.01 3.62 2j64B1 GLY 75 HA3 -0.03 0.30 0.45 -0.51 4.01 4.21 2j64B1 PHE 76 H -0.31 0.63 0.36 -0.55 8.34 8.46 2j64B1 PHE 76 HA -0.05 0.11 0.56 -0.75 4.62 4.49 2j64B1 PHE 76 HB2 -0.13 -0.05 0.10 -0.04 3.15 3.03 2j64B1 PHE 76 HB3 -0.13 0.13 -0.15 -0.04 3.06 2.87 2j64B1 PHE 76 HD2 -0.34 0.07 -0.44 -0.04 7.28 6.53 2j64B1 PHE 76 HE2 -1.98 -0.02 -0.18 -0.04 7.38 5.16 2j64B1 PHE 76 HZ -0.80 0.06 -0.02 -0.04 7.32 6.52 2j64B1 GLY 77 H 0.14 0.20 0.20 -0.55 8.43 8.43 2j64B1 GLY 77 HA2 0.15 -0.00 0.33 -0.51 4.01 3.98 2j64B1 GLY 77 HA3 0.14 0.17 1.13 -0.51 4.01 4.93 2j64B1 ASN 78 H 0.21 0.66 0.18 -0.55 8.53 9.04 2j64B1 ASN 78 HA -0.05 0.19 0.93 -0.75 4.76 5.08 2j64B1 ASN 78 HB2 0.05 0.08 -0.18 -0.04 2.88 2.79 2j64B1 ASN 78 HB3 0.10 -0.13 0.14 -0.04 2.79 2.86 2j64B1 ASN 78 HD21 0.01 0.06 -0.05 -0.04 7.03 7.01 2j64B1 ASN 78 HD22 0.03 0.03 -0.06 -0.04 7.74 7.70 2j64B1 GLN 79 H -0.31 0.24 0.09 -0.55 8.47 7.94 2j64B1 GLN 79 HA -0.41 0.11 0.27 -0.75 4.36 3.58 2j64B1 GLN 79 HB2 -0.65 -0.02 0.03 -0.04 2.15 1.47 2j64B1 GLN 79 HB3 -1.77 0.04 -0.05 -0.04 2.02 0.20 2j64B1 GLN 79 HG2 -2.84 0.04 -0.09 -0.04 2.40 -0.53 2j64B1 GLN 79 HG3 -0.86 -0.01 -0.02 -0.04 2.39 1.46 2j64B1 GLN 79 HE21 -0.33 0.02 -0.04 -0.04 6.97 6.57 2j64B1 GLN 79 HE22 -0.47 0.03 -0.04 -0.04 7.69 7.16 2j64B1 GLU 80 H -0.06 0.00 -0.34 -0.55 8.60 7.66 2j64B1 GLU 80 HA 0.12 0.16 0.53 -0.75 4.29 4.34 2j64B1 GLU 80 HB2 0.02 -0.04 -0.03 -0.04 2.09 2.00 2j64B1 GLU 80 HB3 0.05 0.04 0.06 -0.04 1.99 2.10 2j64B1 GLU 80 HG2 0.00 0.05 -0.04 -0.04 2.34 2.31 2j64B1 GLU 80 HG3 -0.07 -0.08 -0.03 -0.04 2.34 2.12 2j64B1 SER 81 H 0.17 0.42 -0.45 -0.55 8.46 8.05 2j64B1 SER 81 HA 0.12 0.23 0.89 -0.75 4.49 4.98 2j64B1 SER 81 HB2 0.06 -0.08 -0.07 -0.04 3.95 3.82 2j64B1 SER 81 HB3 0.07 0.07 -0.30 -0.04 3.93 3.73 2j64B1 GLU 82 H 0.19 0.14 0.24 -0.55 8.60 8.62 2j64B1 GLU 82 HA 0.08 0.28 0.92 -0.75 4.29 4.81 2j64B1 GLU 82 HB2 0.32 -0.10 0.10 -0.04 2.09 2.38 2j64B1 GLU 82 HB3 0.30 0.25 0.25 -0.04 1.99 2.75 2j64B1 GLU 82 HG2 0.01 0.06 -0.02 -0.04 2.34 2.35 2j64B1 GLU 82 HG3 0.05 -0.02 -0.17 -0.04 2.34 2.16 2j64B1 PHE 83 H -0.11 0.36 0.34 -0.55 8.34 8.38 2j64B1 PHE 83 HA -0.05 0.13 0.80 -0.75 4.62 4.74 2j64B1 PHE 83 HB2 0.01 0.16 -0.12 -0.04 3.15 3.15 2j64B1 PHE 83 HB3 0.09 -0.12 -0.35 -0.04 3.06 2.64 2j64B1 PHE 83 HD2 0.15 0.03 -0.53 -0.04 7.28 6.90 2j64B1 PHE 83 HE2 0.07 0.05 -0.27 -0.04 7.38 7.19 2j64B1 PHE 83 HZ -0.15 0.03 -0.19 -0.04 7.32 6.97 2j64B1 TRP 84 H -0.37 0.71 0.34 -0.55 7.97 8.11 2j64B1 TRP 84 HA 0.02 0.20 0.86 -0.75 4.62 4.95 2j64B1 TRP 84 HB2 -0.44 0.03 0.08 -0.04 3.23 2.86 2j64B1 TRP 84 HB3 -1.49 -0.03 0.18 -0.04 3.23 1.85 2j64B1 TRP 84 HD1 -0.27 0.03 -0.01 -0.04 7.22 6.93 2j64B1 TRP 84 HE1 -0.19 0.02 -0.02 -0.04 10.20 9.97 2j64B1 TRP 84 HE3 0.29 0.04 0.11 -0.04 7.59 7.99 2j64B1 TRP 84 HZ2 -0.19 0.02 -0.09 -0.04 7.44 7.14 2j64B1 TRP 84 HZ3 0.46 -0.05 -0.06 -0.04 7.13 7.45 2j64B1 TRP 84 HH2 0.48 -0.01 -0.07 -0.04 7.19 7.55 2j64B1 LEU 85 H -0.34 0.54 0.25 -0.55 8.37 8.26 2j64B1 LEU 85 HA -0.03 0.08 0.31 -0.75 4.35 3.95 2j64B1 LEU 85 HB2 0.08 0.02 0.17 -0.04 1.64 1.86 2j64B1 LEU 85 HB3 -0.24 -0.04 0.14 -0.04 1.64 1.45 2j64B1 LEU 85 HG -0.12 0.00 -0.07 -0.04 1.64 1.40 2j64B1 LEU 85 HD13 -0.00 -0.00 0.05 -0.04 0.93 0.94 2j64B1 LEU 85 HD23 -0.09 -0.01 -0.09 -0.04 0.89 0.66 2j64B1 GLY 86 H -1.04 -0.03 -0.21 -0.55 8.43 6.61 2j64B1 GLY 86 HA2 0.08 0.13 0.17 -0.51 4.01 3.89 2j64B1 GLY 86 HA3 -0.11 0.30 0.48 -0.51 4.01 4.17 2j64B1 ASN 87 H -0.06 0.73 0.29 -0.55 8.53 8.94 2j64B1 ASN 87 HA -0.29 0.02 0.45 -0.75 4.76 4.18 2j64B1 ASN 87 HB2 -1.06 -0.04 0.04 -0.04 2.88 1.77 2j64B1 ASN 87 HB3 -1.84 0.01 -0.05 -0.04 2.79 0.87 2j64B1 ASN 87 HD21 -2.07 -0.03 -0.14 -0.04 7.03 4.74 2j64B1 ASN 87 HD22 -1.04 -0.03 -0.20 -0.04 7.74 6.43 2j64B1 GLU 88 H -0.26 0.61 0.08 -0.55 8.60 8.48 2j64B1 GLU 88 HA 0.14 0.02 0.53 -0.75 4.29 4.23 2j64B1 GLU 88 HB2 0.10 -0.06 0.09 -0.04 2.09 2.18 2j64B1 GLU 88 HB3 -0.00 0.12 0.10 -0.04 1.99 2.16 2j64B1 GLU 88 HG2 0.09 0.02 -0.02 -0.04 2.34 2.38 2j64B1 GLU 88 HG3 0.07 0.03 -0.16 -0.04 2.34 2.23 2j64B1 ASN 89 H -0.10 0.22 -0.16 -0.55 8.53 7.94 2j64B1 ASN 89 HA -0.07 0.01 0.45 -0.75 4.76 4.40 2j64B1 ASN 89 HB2 -0.17 0.19 -0.06 -0.04 2.88 2.80 2j64B1 ASN 89 HB3 -0.13 -0.03 -0.09 -0.04 2.79 2.50 2j64B1 ASN 89 HD21 -0.06 -0.02 0.10 -0.04 7.03 7.01 2j64B1 ASN 89 HD22 -0.10 0.50 0.14 -0.04 7.74 8.25 2j64B1 LEU 90 H -0.23 0.55 -0.16 -0.55 8.37 7.98 2j64B1 LEU 90 HA -0.34 0.03 0.42 -0.75 4.35 3.71 2j64B1 LEU 90 HB2 -0.21 0.06 0.07 -0.04 1.64 1.52 2j64B1 LEU 90 HB3 -0.20 -0.04 -0.06 -0.04 1.64 1.29 2j64B1 LEU 90 HG -0.45 0.09 -0.03 -0.04 1.64 1.21 2j64B1 LEU 90 HD13 -0.66 -0.03 -0.13 -0.04 0.93 0.07 2j64B1 LEU 90 HD23 -0.84 -0.01 -0.05 -0.04 0.89 -0.05 2j64B1 HIS 91 H 0.00 0.50 -0.24 -0.55 8.41 8.13 2j64B1 HIS 91 HA -0.05 0.12 0.48 -0.75 4.63 4.42 2j64B1 HIS 91 HB2 0.20 0.06 0.01 -0.04 3.26 3.49 2j64B1 HIS 91 HB3 0.09 0.06 0.16 -0.04 3.20 3.47 2j64B1 HIS 91 HD2 0.08 -0.01 -0.07 -0.04 6.97 6.92 2j64B1 HIS 91 HE1 -0.00 -0.05 -0.01 -0.04 7.75 7.64 2j64B1 GLN 92 H -0.05 0.54 -0.12 -0.55 8.47 8.30 2j64B1 GLN 92 HA -0.22 0.00 0.44 -0.75 4.36 3.82 2j64B1 GLN 92 HB2 -0.06 0.09 0.19 -0.04 2.15 2.33 2j64B1 GLN 92 HB3 -0.05 -0.08 0.04 -0.04 2.02 1.90 2j64B1 GLN 92 HG2 0.06 0.19 0.06 -0.04 2.40 2.67 2j64B1 GLN 92 HG3 0.01 -0.07 -0.03 -0.04 2.39 2.27 2j64B1 GLN 92 HE21 0.09 -0.02 -0.02 -0.04 6.97 6.98 2j64B1 GLN 92 HE22 0.17 -0.03 -0.02 -0.04 7.69 7.77 2j64B1 LEU 93 H -0.17 0.60 -0.01 -0.55 8.37 8.24 2j64B1 LEU 93 HA -0.04 0.02 0.53 -0.75 4.35 4.11 2j64B1 LEU 93 HB2 -0.38 0.11 0.20 -0.04 1.64 1.53 2j64B1 LEU 93 HB3 -0.91 -0.02 -0.04 -0.04 1.64 0.63 2j64B1 LEU 93 HG -0.43 -0.06 0.04 -0.04 1.64 1.15 2j64B1 LEU 93 HD13 0.02 -0.00 0.04 -0.04 0.93 0.95 2j64B1 LEU 93 HD23 -0.23 -0.00 -0.11 -0.04 0.89 0.51 2j64B1 THR 94 H -0.26 0.34 -0.38 -0.55 8.28 7.43 2j64B1 THR 94 HA -0.17 0.21 0.55 -0.75 4.39 4.22 2j64B1 THR 94 HB -0.13 -0.03 0.28 -0.04 4.32 4.40 2j64B1 THR 94 HG23 -0.68 -0.04 -0.01 -0.04 1.22 0.45 2j64B1 LEU 95 H -0.14 0.24 -0.26 -0.55 8.37 7.67 2j64B1 LEU 95 HA -0.08 -0.03 0.50 -0.75 4.35 3.99 2j64B1 LEU 95 HB2 -0.10 0.14 0.17 -0.04 1.64 1.82 2j64B1 LEU 95 HB3 -0.05 -0.09 0.00 -0.04 1.64 1.46 2j64B1 LEU 95 HG -0.52 0.21 0.12 -0.04 1.64 1.40 2j64B1 LEU 95 HD13 -0.24 -0.04 0.05 -0.04 0.93 0.67 2j64B1 LEU 95 HD23 -0.06 -0.04 0.04 -0.04 0.89 0.79 2j64B1 GLN 96 H 0.09 0.19 -0.12 -0.55 8.47 8.08 2j64B1 GLN 96 HA 0.06 0.19 0.94 -0.75 4.36 4.79 2j64B1 GLN 96 HB2 0.06 0.02 0.02 -0.04 2.15 2.20 2j64B1 GLN 96 HB3 0.03 -0.11 0.12 -0.04 2.02 2.01 2j64B1 GLN 96 HG2 0.01 -0.04 -0.01 -0.04 2.40 2.33 2j64B1 GLN 96 HG3 0.02 0.12 -0.18 -0.04 2.39 2.31 2j64B1 GLN 96 HE21 -0.01 -0.01 -0.03 -0.04 6.97 6.88 2j64B1 GLN 96 HE22 0.00 0.02 -0.09 -0.04 7.69 7.58 2j64B1 GLY 97 H 0.04 0.02 0.11 -0.55 8.43 8.05 2j64B1 GLY 97 HA2 -0.05 -0.05 0.36 -0.51 4.01 3.77 2j64B1 GLY 97 HA3 -0.06 0.13 0.53 -0.51 4.01 4.10 2j64B1 ASN 98 H -0.12 0.16 0.11 -0.55 8.53 8.14 2j64B1 ASN 98 HA 0.21 0.23 0.87 -0.75 4.76 5.32 2j64B1 ASN 98 HB2 0.08 0.01 0.07 -0.04 2.88 3.00 2j64B1 ASN 98 HB3 0.03 -0.05 -0.10 -0.04 2.79 2.64 2j64B1 ASN 98 HD21 -0.01 -0.01 0.02 -0.04 7.03 6.99 2j64B1 ASN 98 HD22 -0.01 -0.02 0.01 -0.04 7.74 7.68 2j64B1 TRP 99 H 0.54 0.29 0.14 -0.55 7.97 8.40 2j64B1 TRP 99 HA -0.00 0.07 0.81 -0.75 4.62 4.75 2j64B1 TRP 99 HB2 0.11 0.12 0.18 -0.04 3.23 3.60 2j64B1 TRP 99 HB3 0.05 -0.13 0.09 -0.04 3.23 3.19 2j64B1 TRP 99 HD1 0.01 0.03 -0.13 -0.04 7.22 7.10 2j64B1 TRP 99 HE1 -0.02 0.45 0.12 -0.04 10.20 10.71 2j64B1 TRP 99 HE3 -0.00 -0.16 -0.17 -0.04 7.59 7.22 2j64B1 TRP 99 HZ2 -0.04 0.17 0.09 -0.04 7.44 7.62 2j64B1 TRP 99 HZ3 -0.03 -0.11 0.01 -0.04 7.13 6.96 2j64B1 TRP 99 HH2 -0.04 0.06 0.10 -0.04 7.19 7.28 2j64B1 GLU 100 H 0.12 0.02 0.28 -0.55 8.60 8.47 2j64B1 GLU 100 HA 0.26 0.30 0.57 -0.75 4.29 4.66 2j64B1 GLU 100 HB2 0.10 0.06 0.16 -0.04 2.09 2.37 2j64B1 GLU 100 HB3 0.21 -0.12 0.03 -0.04 1.99 2.06 2j64B1 GLU 100 HG2 0.33 0.12 0.09 -0.04 2.34 2.84 2j64B1 GLU 100 HG3 0.18 0.01 0.04 -0.04 2.34 2.54 2j64B1 LEU 101 H 0.37 0.56 0.22 -0.55 8.37 8.97 2j64B1 LEU 101 HA 0.33 0.33 0.99 -0.75 4.35 5.25 2j64B1 LEU 101 HB2 0.25 0.04 -0.11 -0.04 1.64 1.77 2j64B1 LEU 101 HB3 0.40 -0.06 0.05 -0.04 1.64 1.99 2j64B1 LEU 101 HG 0.26 -0.04 -0.42 -0.04 1.64 1.40 2j64B1 LEU 101 HD13 0.01 0.05 -0.07 -0.04 0.93 0.88 2j64B1 LEU 101 HD23 0.25 -0.02 -0.12 -0.04 0.89 0.95 2j64B1 ARG 102 H 0.15 0.77 0.38 -0.55 8.46 9.21 2j64B1 ARG 102 HA -0.12 0.25 1.00 -0.75 4.34 4.73 2j64B1 ARG 102 HB2 -0.37 0.02 -0.05 -0.04 1.90 1.45 2j64B1 ARG 102 HB3 -0.82 -0.01 0.06 -0.04 1.80 0.99 2j64B1 ARG 102 HG2 -0.41 -0.04 -0.35 -0.04 1.67 0.83 2j64B1 ARG 102 HG3 -0.49 0.01 -0.04 -0.04 1.67 1.11 2j64B1 ARG 102 HD2 -0.70 0.03 -0.13 -0.04 3.22 2.38 2j64B1 ARG 102 HD3 -1.38 -0.02 -0.15 -0.04 3.22 1.63 2j64B1 VAL 103 H -0.19 0.69 0.39 -0.55 8.24 8.58 2j64B1 VAL 103 HA -0.21 0.27 1.11 -0.75 4.13 4.55 2j64B1 VAL 103 HB -0.33 -0.08 0.17 -0.04 2.12 1.83 2j64B1 VAL 103 HG13 -0.66 0.00 -0.15 -0.04 0.97 0.13 2j64B1 VAL 103 HG23 0.13 -0.01 -0.09 -0.04 0.95 0.94 2j64B1 GLU 104 H -0.26 0.70 0.39 -0.55 8.60 8.89 2j64B1 GLU 104 HA -0.25 0.25 1.16 -0.75 4.29 4.70 2j64B1 GLU 104 HB2 -0.17 -0.07 0.10 -0.04 2.09 1.91 2j64B1 GLU 104 HB3 -0.09 0.05 0.02 -0.04 1.99 1.93 2j64B1 GLU 104 HG2 0.19 0.03 -0.15 -0.04 2.34 2.38 2j64B1 GLU 104 HG3 -0.18 -0.02 -0.22 -0.04 2.34 1.87 2j64B1 LEU 105 H -0.61 0.59 0.38 -0.55 8.37 8.19 2j64B1 LEU 105 HA -0.50 0.25 1.03 -0.75 4.35 4.38 2j64B1 LEU 105 HB2 -0.72 -0.01 -0.04 -0.04 1.64 0.83 2j64B1 LEU 105 HB3 -0.99 0.02 -0.08 -0.04 1.64 0.54 2j64B1 LEU 105 HG -1.79 0.03 -0.11 -0.04 1.64 -0.27 2j64B1 LEU 105 HD13 -0.65 -0.01 -0.25 -0.04 0.93 -0.01 2j64B1 LEU 105 HD23 -1.18 -0.02 -0.21 -0.04 0.89 -0.56 2j64B1 GLU 106 H -0.19 0.69 0.37 -0.55 8.60 8.93 2j64B1 GLU 106 HA -0.12 0.37 1.08 -0.75 4.29 4.88 2j64B1 GLU 106 HB2 -0.12 -0.05 -0.15 -0.04 2.09 1.72 2j64B1 GLU 106 HB3 -0.08 -0.07 0.14 -0.04 1.99 1.95 2j64B1 GLU 106 HG2 -0.04 0.12 -0.15 -0.04 2.34 2.23 2j64B1 GLU 106 HG3 -0.06 0.07 -0.27 -0.04 2.34 2.04 2j64B1 ASP 107 H -0.03 0.47 0.23 -0.55 8.40 8.53 2j64B1 ASP 107 HA -0.30 0.15 0.72 -0.75 4.63 4.44 2j64B1 ASP 107 HB2 -0.22 0.04 0.23 -0.04 2.71 2.73 2j64B1 ASP 107 HB3 -0.10 0.07 0.09 -0.04 2.70 2.72 2j64B1 PHE 108 H -0.25 0.25 0.19 -0.55 8.34 7.98 2j64B1 PHE 108 HA -0.01 0.16 0.41 -0.75 4.62 4.43 2j64B1 PHE 108 HB2 -0.04 -0.02 0.11 -0.04 3.15 3.15 2j64B1 PHE 108 HB3 -0.03 0.07 0.15 -0.04 3.06 3.21 2j64B1 PHE 108 HD2 -0.05 -0.00 -0.00 -0.04 7.28 7.18 2j64B1 PHE 108 HE2 -0.12 0.08 -0.26 -0.04 7.38 7.04 2j64B1 PHE 108 HZ -0.19 0.05 -0.39 -0.04 7.32 6.75 2j64B1 ASN 109 H 0.04 -0.05 -0.25 -0.55 8.53 7.72 2j64B1 ASN 109 HA 0.05 0.19 0.65 -0.75 4.76 4.90 2j64B1 GLY 110 H 0.00 0.12 -0.23 -0.55 8.43 7.77 2j64B1 GLY 110 HA2 0.00 0.09 0.23 -0.51 4.01 3.82 2j64B1 GLY 110 HA3 0.01 0.20 0.79 -0.51 4.01 4.51 2j64B1 ASN 111 H -0.01 -0.07 -0.01 -0.55 8.53 7.89 2j64B1 ASN 111 HA -0.02 0.14 0.64 -0.75 4.76 4.76 2j64B1 ASN 111 HB2 -0.02 -0.09 0.10 -0.04 2.88 2.83 2j64B1 ASN 111 HB3 -0.02 0.08 -0.00 -0.04 2.79 2.81 2j64B1 ASN 111 HD21 0.01 0.02 -0.02 -0.04 7.03 7.00 2j64B1 ASN 111 HD22 0.01 0.02 0.03 -0.04 7.74 7.75 2j64B1 ARG 112 H -0.06 0.17 0.25 -0.55 8.46 8.27 2j64B1 ARG 112 HA -0.29 0.43 1.16 -0.75 4.34 4.89 2j64B1 ARG 112 HB2 -0.02 -0.06 0.14 -0.04 1.90 1.92 2j64B1 ARG 112 HB3 -0.40 -0.01 0.06 -0.04 1.80 1.42 2j64B1 ARG 112 HG2 -0.10 0.03 -0.15 -0.04 1.67 1.41 2j64B1 ARG 112 HG3 -0.03 0.10 0.00 -0.04 1.67 1.71 2j64B1 ARG 112 HD2 0.01 0.03 -0.03 -0.04 3.22 3.19 2j64B1 ARG 112 HD3 0.09 -0.04 -0.00 -0.04 3.22 3.23 2j64B1 THR 113 H -0.66 0.64 0.44 -0.55 8.28 8.15 2j64B1 THR 113 HA -0.42 0.12 0.77 -0.75 4.39 4.11 2j64B1 THR 113 HB -0.15 -0.12 -0.11 -0.04 4.32 3.89 2j64B1 THR 113 HG23 -0.06 0.02 -0.25 -0.04 1.22 0.89 2j64B1 PHE 114 H -0.07 0.05 0.27 -0.55 8.34 8.04 2j64B1 PHE 114 HA -0.33 0.44 1.12 -0.75 4.62 5.10 2j64B1 PHE 114 HB2 0.00 -0.12 -0.02 -0.04 3.15 2.97 2j64B1 PHE 114 HB3 -0.35 0.10 0.08 -0.04 3.06 2.85 2j64B1 PHE 114 HD2 -0.12 -0.03 -0.03 -0.04 7.28 7.05 2j64B1 PHE 114 HE2 -0.08 0.04 -0.09 -0.04 7.38 7.22 2j64B1 PHE 114 HZ -0.06 0.03 -0.09 -0.04 7.32 7.16 2j64B1 ALA 115 H -0.29 0.59 0.43 -0.55 8.40 8.58 2j64B1 ALA 115 HA 0.20 0.13 0.85 -0.75 4.34 4.76 2j64B1 ALA 115 HB3 0.35 0.01 0.02 -0.04 1.41 1.75 2j64B1 HIS 116 H -0.11 0.39 0.37 -0.55 8.41 8.51 2j64B1 HIS 116 HA 0.12 0.38 1.19 -0.75 4.63 5.57 2j64B1 HIS 116 HB2 -0.16 -0.09 0.17 -0.04 3.26 3.14 2j64B1 HIS 116 HB3 0.03 0.09 0.07 -0.04 3.20 3.35 2j64B1 HIS 116 HD2 -0.04 0.05 -0.06 -0.04 6.97 6.88 2j64B1 HIS 116 HE1 -0.04 -0.07 -0.16 -0.04 7.75 7.43 2j64B1 TYR 117 H 0.38 0.69 0.37 -0.55 8.29 9.19 2j64B1 TYR 117 HA 0.18 0.22 0.93 -0.75 4.56 5.14 2j64B1 TYR 117 HB2 0.26 -0.03 0.01 -0.04 3.06 3.26 2j64B1 TYR 117 HB3 0.21 0.16 -0.07 -0.04 2.98 3.23 2j64B1 TYR 117 HD2 0.28 0.17 -0.21 -0.04 7.15 7.35 2j64B1 TYR 117 HE2 0.43 -0.05 -0.08 -0.04 6.85 7.11 2j64B1 ALA 118 H 0.21 0.54 0.04 -0.55 8.40 8.64 2j64B1 ALA 118 HA 0.14 0.05 0.31 -0.75 4.34 4.08 2j64B1 ALA 118 HB3 0.10 -0.03 0.09 -0.04 1.41 1.52 2j64B1 THR 119 H 0.19 -0.03 0.10 -0.55 8.28 7.99 2j64B1 THR 119 HA 0.22 0.52 0.57 -0.75 4.39 4.94 2j64B1 THR 119 HB 0.14 0.08 0.05 -0.04 4.32 4.55 2j64B1 THR 119 HG23 0.10 -0.02 -0.24 -0.04 1.22 1.02 2j64B1 PHE 120 H 0.29 0.51 0.26 -0.55 8.34 8.84 2j64B1 PHE 120 HA -0.05 0.15 0.80 -0.75 4.62 4.77 2j64B1 PHE 120 HB2 0.07 -0.06 -0.12 -0.04 3.15 3.00 2j64B1 PHE 120 HB3 0.07 0.03 -0.04 -0.04 3.06 3.09 2j64B1 PHE 120 HD2 -0.19 -0.00 -0.23 -0.04 7.28 6.81 2j64B1 PHE 120 HE2 -0.38 -0.03 -0.14 -0.04 7.38 6.79 2j64B1 PHE 120 HZ -0.10 -0.02 -0.13 -0.04 7.32 7.03 2j64B1 ARG 121 H -0.58 0.46 0.28 -0.55 8.46 8.08 2j64B1 ARG 121 HA -0.18 0.12 0.62 -0.75 4.34 4.14 2j64B1 ARG 121 HB2 -0.01 0.16 0.01 -0.04 1.90 2.01 2j64B1 ARG 121 HB3 -0.10 -0.08 -0.03 -0.04 1.80 1.56 2j64B1 ARG 121 HG2 -0.07 -0.10 -0.55 -0.04 1.67 0.92 2j64B1 ARG 121 HG3 -0.04 0.18 -0.13 -0.04 1.67 1.65 2j64B1 ARG 121 HD2 -0.02 -0.13 -0.13 -0.04 3.22 2.89 2j64B1 ARG 121 HD3 0.00 0.06 -0.07 -0.04 3.22 3.18 2j64B1 LEU 122 H -0.14 0.26 0.07 -0.55 8.37 8.01 2j64B1 LEU 122 HA -0.15 0.30 0.93 -0.75 4.35 4.68 2j64B1 LEU 122 HB2 0.06 -0.06 -0.07 -0.04 1.64 1.53 2j64B1 LEU 122 HB3 0.17 0.11 -0.07 -0.04 1.64 1.80 2j64B1 LEU 122 HG -0.06 -0.08 -0.20 -0.04 1.64 1.26 2j64B1 LEU 122 HD13 0.14 -0.00 -0.04 -0.04 0.93 1.00 2j64B1 LEU 122 HD23 -0.18 0.07 -0.20 -0.04 0.89 0.54 2j64B1 LEU 123 H 0.01 0.59 0.03 -0.55 8.37 8.45 2j64B1 LEU 123 HA 0.11 0.12 0.56 -0.75 4.35 4.39 2j64B1 LEU 123 HB2 -0.01 0.05 0.04 -0.04 1.64 1.68 2j64B1 LEU 123 HB3 -0.06 -0.14 0.08 -0.04 1.64 1.47 2j64B1 LEU 123 HG 0.00 -0.02 0.02 -0.04 1.64 1.60 2j64B1 LEU 123 HD13 -0.02 0.04 -0.20 -0.04 0.93 0.71 2j64B1 LEU 123 HD23 -0.02 0.00 -0.05 -0.04 0.89 0.78 2j64B1 GLY 124 H -0.21 0.10 0.11 -0.55 8.43 7.88 2j64B1 GLY 124 HA2 -1.30 0.20 0.31 -0.51 4.01 2.70 2j64B1 GLY 124 HA3 -0.50 0.02 0.35 -0.51 4.01 3.37 2j64B1 GLU 125 H -0.48 0.22 0.14 -0.55 8.60 7.93 2j64B1 GLU 125 HA -1.01 0.08 0.47 -0.75 4.29 3.08 2j64B1 GLU 125 HB2 -0.21 0.04 0.10 -0.04 2.09 1.98 2j64B1 GLU 125 HB3 -0.10 0.02 0.06 -0.04 1.99 1.94 2j64B1 GLU 125 HG2 0.14 0.04 -0.09 -0.04 2.34 2.38 2j64B1 GLU 125 HG3 0.46 -0.00 0.04 -0.04 2.34 2.79 2j64B1 VAL 126 H -0.22 0.07 -0.19 -0.55 8.24 7.35 2j64B1 VAL 126 HA -0.18 0.12 0.40 -0.75 4.13 3.71 2j64B1 VAL 126 HB -0.11 -0.02 0.09 -0.04 2.12 2.04 2j64B1 VAL 126 HG13 -0.13 -0.00 -0.09 -0.04 0.97 0.71 2j64B1 VAL 126 HG23 -0.10 0.03 0.02 -0.04 0.95 0.85 2j64B1 ASP 127 H -0.27 0.08 -0.49 -0.55 8.40 7.17 2j64B1 ASP 127 HA -0.35 0.23 0.68 -0.75 4.63 4.44 2j64B1 ASP 127 HB2 -0.14 -0.03 -0.01 -0.04 2.71 2.48 2j64B1 ASP 127 HB3 -0.09 0.05 0.12 -0.04 2.70 2.74 2j64B1 HIS 128 H -0.34 0.49 -0.49 -0.55 8.41 7.52 2j64B1 HIS 128 HA 0.25 0.03 0.31 -0.75 4.63 4.48 2j64B1 HIS 128 HB2 -0.03 0.11 0.05 -0.04 3.26 3.35 2j64B1 HIS 128 HB3 -0.07 0.03 0.20 -0.04 3.20 3.32 2j64B1 HIS 128 HD2 -0.48 -0.02 0.02 -0.04 6.97 6.45 2j64B1 HIS 128 HE1 -0.16 -0.01 -0.00 -0.04 7.75 7.53 2j64B1 TYR 129 H -0.19 0.48 -0.40 -0.55 8.29 7.62 2j64B1 TYR 129 HA 0.03 0.40 0.07 -0.75 4.56 4.31 2j64B1 TYR 129 HB2 0.08 0.07 -0.31 -0.04 3.06 2.87 2j64B1 TYR 129 HB3 0.03 -0.03 0.08 -0.04 2.98 3.03 2j64B1 TYR 129 HD2 -0.24 0.19 -0.17 -0.04 7.15 6.89 2j64B1 TYR 129 HE2 -0.12 0.01 -0.10 -0.04 6.85 6.59 2j64B1 GLN 130 H 0.15 0.19 -0.46 -0.55 8.47 7.80 2j64B1 GLN 130 HA 0.32 0.23 0.41 -0.75 4.36 4.57 2j64B1 GLN 130 HB2 0.11 0.19 -0.03 -0.04 2.15 2.38 2j64B1 GLN 130 HB3 0.03 -0.18 -0.03 -0.04 2.02 1.80 2j64B1 GLN 130 HG2 -0.01 0.00 -0.45 -0.04 2.40 1.90 2j64B1 GLN 130 HG3 0.08 0.03 -0.68 -0.04 2.39 1.78 2j64B1 GLN 130 HE21 0.03 -0.06 -0.03 -0.04 6.97 6.87 2j64B1 GLN 130 HE22 0.07 0.04 -0.09 -0.04 7.69 7.68 2j64B1 LEU 131 H -0.10 0.61 0.30 -0.55 8.37 8.63 2j64B1 LEU 131 HA -0.59 0.16 0.73 -0.75 4.35 3.90 2j64B1 LEU 131 HB2 -2.11 0.02 0.14 -0.04 1.64 -0.36 2j64B1 LEU 131 HB3 -0.59 0.06 0.26 -0.04 1.64 1.33 2j64B1 LEU 131 HG -0.55 -0.12 -0.29 -0.04 1.64 0.64 2j64B1 LEU 131 HD13 -1.21 0.01 -0.06 -0.04 0.93 -0.37 2j64B1 LEU 131 HD23 -0.86 -0.00 -0.22 -0.04 0.89 -0.23 2j64B1 ALA 132 H -0.42 0.84 0.36 -0.55 8.40 8.64 2j64B1 ALA 132 HA -0.15 0.09 0.88 -0.75 4.34 4.41 2j64B1 ALA 132 HB3 -0.10 0.01 0.00 -0.04 1.41 1.28 2j64B1 LEU 133 H -0.11 0.21 0.08 -0.55 8.37 8.01 2j64B1 LEU 133 HA -0.06 0.30 1.03 -0.75 4.35 4.86 2j64B1 LEU 133 HB2 -0.23 -0.07 -0.12 -0.04 1.64 1.18 2j64B1 LEU 133 HB3 -0.06 -0.02 0.07 -0.04 1.64 1.59 2j64B1 LEU 133 HG 0.09 0.25 -0.03 -0.04 1.64 1.91 2j64B1 LEU 133 HD13 -0.10 0.01 0.02 -0.04 0.93 0.82 2j64B1 LEU 133 HD23 -0.37 -0.04 -0.19 -0.04 0.89 0.25 2j64B1 GLY 134 H 0.13 0.69 0.27 -0.55 8.43 8.96 2j64B1 GLY 134 HA2 0.10 0.15 0.62 -0.51 4.01 4.37 2j64B1 GLY 134 HA3 0.14 -0.16 0.41 -0.51 4.01 3.90 2j64B1 LYS 135 H 0.13 0.12 0.17 -0.55 8.42 8.29 2j64B1 LYS 135 HA 0.23 0.07 0.36 -0.75 4.32 4.22 2j64B1 PHE 136 H 0.36 0.08 0.22 -0.55 8.34 8.44 2j64B1 PHE 136 HA -0.37 0.18 0.78 -0.75 4.62 4.45 2j64B1 PHE 136 HB2 0.04 -0.09 0.16 -0.04 3.15 3.22 2j64B1 PHE 136 HB3 0.04 0.02 0.15 -0.04 3.06 3.23 2j64B1 PHE 136 HD2 -0.46 0.02 -0.10 -0.04 7.28 6.70 2j64B1 PHE 136 HE2 0.04 0.03 -0.10 -0.04 7.38 7.31 2j64B1 PHE 136 HZ 0.10 0.13 -0.20 -0.04 7.32 7.31 2j64B1 SER 137 H -0.60 0.55 0.40 -0.55 8.46 8.26 2j64B1 SER 137 HA -0.15 0.19 0.87 -0.75 4.49 4.65 2j64B1 SER 137 HB2 -0.12 -0.00 0.02 -0.04 3.95 3.81 2j64B1 SER 137 HB3 -0.08 -0.00 -0.05 -0.04 3.93 3.77 2j64B1 GLU 138 H -0.99 0.23 0.30 -0.55 8.60 7.58 2j64B1 GLU 138 HA -0.27 0.10 0.54 -0.75 4.29 3.90 2j64B1 GLU 138 HB2 -0.15 0.27 -0.08 -0.04 2.09 2.08 2j64B1 GLU 138 HB3 -0.22 -0.06 -0.21 -0.04 1.99 1.47 2j64B1 GLU 138 HG2 -0.03 -0.06 -0.18 -0.04 2.34 2.03 2j64B1 GLU 138 HG3 -0.02 -0.02 0.08 -0.04 2.34 2.34 2j64B1 GLY 139 H 0.12 0.22 0.11 -0.55 8.43 8.34 2j64B1 GLY 139 HA2 0.26 -0.02 0.30 -0.51 4.01 4.04 2j64B1 GLY 139 HA3 0.31 0.13 0.88 -0.51 4.01 4.82 2j64B1 THR 140 H 0.23 0.13 0.26 -0.55 8.28 8.35 2j64B1 THR 140 HA 0.15 0.13 0.44 -0.75 4.39 4.35 2j64B1 THR 140 HB 0.08 0.09 0.16 -0.04 4.32 4.62 2j64B1 THR 140 HG23 0.12 0.01 0.10 -0.04 1.22 1.41 2j64B1 ALA 141 H 0.12 0.47 -0.06 -0.55 8.40 8.39 2j64B1 ALA 141 HA 0.09 0.15 0.65 -0.75 4.34 4.47 2j64B1 ALA 141 HB3 -0.25 -0.03 -0.19 -0.04 1.41 0.90 2j64B1 GLY 142 H 0.31 0.28 -0.26 -0.55 8.43 8.21 2j64B1 GLY 142 HA2 0.11 0.07 0.28 -0.51 4.01 3.96 2j64B1 GLY 142 HA3 0.15 0.22 0.55 -0.51 4.01 4.42 2j64B1 ASP 143 H -0.29 0.25 0.09 -0.55 8.40 7.91 2j64B1 ASP 143 HA -0.13 0.10 0.80 -0.75 4.63 4.64 2j64B1 ASP 143 HB2 -1.60 0.07 0.05 -0.04 2.71 1.19 2j64B1 ASP 143 HB3 -0.38 0.09 0.21 -0.04 2.70 2.58 2j64B1 SER 144 H -0.23 0.24 0.00 -0.55 8.46 7.93 2j64B1 SER 144 HA -0.31 0.25 0.77 -0.75 4.49 4.44 2j64B1 SER 144 HB2 -2.90 0.06 -0.06 -0.04 3.95 1.01 2j64B1 SER 144 HB3 -0.72 0.13 -0.01 -0.04 3.93 3.29 2j64B1 LEU 145 H 0.07 0.03 0.02 -0.55 8.37 7.94 2j64B1 LEU 145 HA 0.20 0.23 0.94 -0.75 4.35 4.96 2j64B1 LEU 145 HB2 0.20 -0.03 -0.09 -0.04 1.64 1.68 2j64B1 LEU 145 HB3 -0.41 0.06 -0.05 -0.04 1.64 1.20 2j64B1 LEU 145 HG -0.15 0.04 -0.07 -0.04 1.64 1.42 2j64B1 LEU 145 HD13 0.26 -0.00 0.03 -0.04 0.93 1.17 2j64B1 LEU 145 HD23 0.10 0.02 -0.09 -0.04 0.89 0.88 2j64B1 SER 146 H 0.13 -0.00 0.00 -0.55 8.46 8.05 2j64B1 SER 146 HA 0.08 0.14 0.31 -0.75 4.49 4.26 2j64B1 SER 146 HB2 0.06 -0.02 0.04 -0.04 3.95 3.99 2j64B1 SER 146 HB3 0.09 0.13 -0.01 -0.04 3.93 4.09 2j64B1 LEU 147 H 0.00 0.00 -0.30 -0.55 8.37 7.53 2j64B1 LEU 147 HA -0.04 0.12 0.37 -0.75 4.35 4.05 2j64B1 LEU 147 HB2 -0.07 0.01 0.00 -0.04 1.64 1.53 2j64B1 LEU 147 HB3 -0.17 -0.11 -0.11 -0.04 1.64 1.21 2j64B1 LEU 147 HG -0.21 0.15 -0.21 -0.04 1.64 1.34 2j64B1 LEU 147 HD13 -0.06 0.01 -0.03 -0.04 0.93 0.81 2j64B1 LEU 147 HD23 -0.33 -0.04 -0.17 -0.04 0.89 0.31 2j64B1 HIS 148 H 0.09 0.26 -0.46 -0.55 8.41 7.75 2j64B1 HIS 148 HA 0.11 0.20 0.55 -0.75 4.63 4.74 2j64B1 HIS 148 HB2 0.05 0.05 0.10 -0.04 3.26 3.43 2j64B1 HIS 148 HB3 0.13 0.00 0.15 -0.04 3.20 3.43 2j64B1 HIS 148 HD2 0.22 0.06 0.06 -0.04 6.97 7.26 2j64B1 HIS 148 HE1 0.49 0.09 0.19 -0.04 7.75 8.48 2j64B1 SER 149 H 0.00 0.28 -0.24 -0.55 8.46 7.96 2j64B1 SER 149 HA -0.17 -0.07 0.44 -0.75 4.49 3.93 2j64B1 SER 149 HB2 -0.05 -0.11 0.13 -0.04 3.95 3.88 2j64B1 SER 149 HB3 -0.01 0.14 0.15 -0.04 3.93 4.16 2j64B1 GLY 150 H -0.12 0.64 0.37 -0.55 8.43 8.78 2j64B1 GLY 150 HA2 -0.03 -0.00 0.37 -0.51 4.01 3.84 2j64B1 GLY 150 HA3 -0.00 0.04 0.47 -0.51 4.01 4.00 2j64B1 ARG 151 H 0.02 0.28 -0.03 -0.55 8.46 8.18 2j64B1 ARG 151 HA 0.13 0.21 0.98 -0.75 4.34 4.90 2j64B1 ARG 151 HB2 0.26 0.08 0.12 -0.04 1.90 2.31 2j64B1 ARG 151 HB3 0.23 0.08 -0.01 -0.04 1.80 2.06 2j64B1 ARG 151 HG2 0.10 -0.03 -0.09 -0.04 1.67 1.60 2j64B1 ARG 151 HG3 0.08 0.09 -0.35 -0.04 1.67 1.44 2j64B1 ARG 151 HD2 0.14 -0.03 -0.02 -0.04 3.22 3.27 2j64B1 ARG 151 HD3 0.14 -0.04 -0.13 -0.04 3.22 3.15 2j64B1 PRO 152 HA 0.37 0.04 0.51 -0.51 4.44 4.85 2j64B1 PRO 152 HB2 0.22 0.06 0.04 -0.04 2.28 2.56 2j64B1 PRO 152 HB3 0.23 0.02 0.12 -0.04 2.02 2.35 2j64B1 PRO 152 HG2 0.21 0.06 0.02 -0.04 2.03 2.28 2j64B1 PRO 152 HG3 0.16 0.07 0.14 -0.04 2.03 2.35 2j64B1 PRO 152 HD2 0.17 0.10 0.27 -0.04 3.68 4.18 2j64B1 PRO 152 HD3 0.14 0.15 0.20 -0.04 3.65 4.10 2j64B1 PHE 153 H 0.59 0.72 0.19 -0.55 8.34 9.28 2j64B1 PHE 153 HA -0.31 0.04 0.54 -0.75 4.62 4.14 2j64B1 PHE 153 HB2 0.06 0.18 0.05 -0.04 3.15 3.39 2j64B1 PHE 153 HB3 0.21 -0.07 -0.04 -0.04 3.06 3.11 2j64B1 PHE 153 HD2 -1.48 0.00 -0.21 -0.04 7.28 5.56 2j64B1 PHE 153 HE2 -1.37 -0.04 -0.13 -0.04 7.38 5.80 2j64B1 PHE 153 HZ -1.45 0.03 -0.18 -0.04 7.32 5.68 2j64B1 THR 154 H -0.83 0.43 0.35 -0.55 8.28 7.68 2j64B1 THR 154 HA 0.15 0.33 1.04 -0.75 4.39 5.16 2j64B1 THR 154 HB 0.13 -0.01 0.19 -0.04 4.32 4.58 2j64B1 THR 154 HG23 0.03 -0.02 -0.05 -0.04 1.22 1.14 2j64B1 THR 155 H 0.07 0.43 0.26 -0.55 8.28 8.48 2j64B1 THR 155 HA -0.19 0.30 0.86 -0.75 4.39 4.61 2j64B1 THR 155 HB -0.30 0.09 0.18 -0.04 4.32 4.25 2j64B1 THR 155 HG23 -0.07 0.03 -0.24 -0.04 1.22 0.91 2j64B1 TYR 156 H -0.38 0.34 0.08 -0.55 8.29 7.77 2j64B1 TYR 156 HA -0.05 -0.00 0.27 -0.75 4.56 4.02 2j64B1 TYR 156 HB2 -0.06 0.04 0.02 -0.04 3.06 3.03 2j64B1 TYR 156 HB3 -0.38 0.09 -0.04 -0.04 2.98 2.61 2j64B1 TYR 156 HD2 -0.89 0.06 -0.33 -0.04 7.15 5.95 2j64B1 TYR 156 HE2 -0.29 0.11 -0.19 -0.04 6.85 6.44 2j64B1 ASP 157 H -0.37 -0.06 -0.29 -0.55 8.40 7.13 2j64B1 ASP 157 HA 0.04 0.30 0.84 -0.75 4.63 5.06 2j64B1 ASP 157 HB2 0.01 0.09 0.18 -0.04 2.71 2.94 2j64B1 ASP 157 HB3 0.10 0.05 0.01 -0.04 2.70 2.82 2j64B1 ALA 158 H -0.11 0.31 -0.38 -0.55 8.40 7.68 2j64B1 ALA 158 HA -0.32 0.18 0.62 -0.75 4.34 4.07 2j64B1 ALA 158 HB3 -0.36 0.00 0.02 -0.04 1.41 1.03 2j64B1 ASP 159 H -0.32 0.23 0.04 -0.55 8.40 7.80 2j64B1 ASP 159 HA -0.21 -0.04 0.63 -0.75 4.63 4.26 2j64B1 ASP 159 HB2 -0.11 -0.03 0.03 -0.04 2.71 2.56 2j64B1 ASP 159 HB3 -0.15 0.07 0.16 -0.04 2.70 2.73 2j64B1 HIS 160 H -0.12 0.09 0.23 -0.55 8.41 8.07 2j64B1 HIS 160 HA -0.11 0.22 0.90 -0.75 4.63 4.89 2j64B1 HIS 160 HB2 -0.00 0.08 -0.05 -0.04 3.26 3.24 2j64B1 HIS 160 HB3 -0.13 0.01 0.17 -0.04 3.20 3.21 2j64B1 HIS 160 HD2 -0.47 0.06 -0.05 -0.04 6.97 6.47 2j64B1 HIS 160 HE1 -1.37 -0.12 -0.04 -0.04 7.75 6.18 2j64B1 ASP 161 H 0.02 -0.10 0.03 -0.55 8.40 7.80 2j64B1 ASP 161 HA 0.13 0.35 0.50 -0.75 4.63 4.86 2j64B1 ASP 161 HB2 0.13 0.23 0.09 -0.04 2.71 3.11 2j64B1 ASP 161 HB3 0.16 -0.10 0.08 -0.04 2.70 2.79 2j64B1 SER 162 H 0.08 0.39 0.19 -0.55 8.46 8.58 2j64B1 SER 162 HA 0.04 0.24 0.79 -0.75 4.49 4.80 2j64B1 SER 162 HB2 0.03 -0.02 0.14 -0.04 3.95 4.05 2j64B1 SER 162 HB3 0.06 0.07 0.05 -0.04 3.93 4.06 2j64B1 SER 163 H 0.02 0.03 -0.28 -0.55 8.46 7.69 2j64B1 SER 163 HA -0.00 0.14 0.82 -0.75 4.49 4.69 2j64B1 SER 163 HB2 -0.02 -0.03 0.08 -0.04 3.95 3.95 2j64B1 SER 163 HB3 -0.02 0.03 0.06 -0.04 3.93 3.97 2j64B1 ASN 164 H -0.01 0.11 0.13 -0.55 8.53 8.22 2j64B1 ASN 164 HA -0.01 0.15 0.57 -0.75 4.76 4.72 2j64B1 ASN 164 HB2 -0.01 0.04 0.10 -0.04 2.88 2.97 2j64B1 ASN 164 HB3 -0.01 -0.06 0.09 -0.04 2.79 2.77 2j64B1 ASN 164 HD21 -0.01 -0.01 -0.11 -0.04 7.03 6.87 2j64B1 ASN 164 HD22 -0.01 -0.05 -0.25 -0.04 7.74 7.39 2j64B1 SER 165 H -0.02 -0.05 -0.22 -0.55 8.46 7.63 2j64B1 SER 165 HA -0.02 0.27 0.80 -0.75 4.49 4.79 2j64B1 SER 165 HB2 -0.03 -0.03 -0.09 -0.04 3.95 3.76 2j64B1 SER 165 HB3 -0.02 -0.08 0.08 -0.04 3.93 3.87 2j64B1 ASN 166 H -0.02 0.19 0.06 -0.55 8.53 8.21 2j64B1 ASN 166 HA -0.05 0.18 0.79 -0.75 4.76 4.93 2j64B1 ASN 166 HB2 -0.02 0.14 0.05 -0.04 2.88 3.00 2j64B1 ASN 166 HB3 0.00 -0.03 0.18 -0.04 2.79 2.90 2j64B1 ASN 166 HD21 -0.03 0.16 -0.11 -0.04 7.03 7.01 2j64B1 ASN 166 HD22 -0.01 0.10 0.01 -0.04 7.74 7.79 2j64B1 CYS 167 H -0.09 0.31 0.07 -0.55 8.50 8.24 2j64B1 CYS 167 HA -0.24 0.07 0.28 -0.75 4.58 3.93 2j64B1 CYS 167 HB2 -0.26 0.03 0.03 -0.04 2.97 2.73 2j64B1 CYS 167 HB3 -0.93 0.02 -0.15 -0.04 2.97 1.87 2j64B1 ALA 168 H -0.12 0.11 -0.37 -0.55 8.40 7.48 2j64B1 ALA 168 HA -0.06 0.05 0.12 -0.75 4.34 3.70 2j64B1 ALA 168 HB3 0.08 0.11 -0.23 -0.04 1.41 1.33 2j64B1 VAL 169 H 0.04 0.10 -0.36 -0.55 8.24 7.47 2j64B1 VAL 169 HA 0.27 0.11 0.57 -0.75 4.13 4.32 2j64B1 VAL 169 HB 0.05 0.05 0.15 -0.04 2.12 2.32 2j64B1 VAL 169 HG13 0.06 0.02 -0.09 -0.04 0.97 0.92 2j64B1 VAL 169 HG23 0.18 -0.01 0.04 -0.04 0.95 1.12 2j64B1 ILE 170 H -0.06 0.48 -0.02 -0.55 8.25 8.10 2j64B1 ILE 170 HA -0.01 0.05 0.35 -0.75 4.18 3.82 2j64B1 ILE 170 HB -0.19 -0.04 0.04 -0.04 1.89 1.66 2j64B1 ILE 170 HG12 -0.03 0.03 -0.04 -0.04 1.49 1.41 2j64B1 ILE 170 HG13 -0.06 0.12 -0.08 -0.04 1.21 1.15 2j64B1 ILE 170 HG23 -0.11 0.00 -0.15 -0.04 0.93 0.63 2j64B1 ILE 170 HD13 -0.07 -0.03 -0.20 -0.04 0.88 0.54 2j64B1 VAL 171 H -0.19 0.70 -0.19 -0.55 8.24 8.01 2j64B1 VAL 171 HA -0.03 0.20 0.73 -0.75 4.13 4.28 2j64B1 VAL 171 HB -0.00 -0.02 -0.03 -0.04 2.12 2.02 2j64B1 VAL 171 HG13 -0.73 -0.02 -0.17 -0.04 0.97 0.01 2j64B1 VAL 171 HG23 -0.19 0.05 -0.31 -0.04 0.95 0.45 2j64B1 HIS 172 H 0.03 0.17 -0.50 -0.55 8.41 7.56 2j64B1 HIS 172 HA -0.21 0.05 0.41 -0.75 4.63 4.13 2j64B1 HIS 172 HB2 -0.20 0.02 -0.22 -0.04 3.26 2.82 2j64B1 HIS 172 HB3 -0.15 0.05 0.31 -0.04 3.20 3.37 2j64B1 HIS 172 HD2 -0.88 0.04 0.05 -0.04 6.97 6.14 2j64B1 HIS 172 HE1 -0.12 -0.06 0.04 -0.04 7.75 7.56 2j64B1 GLY 173 H 0.23 0.40 0.14 -0.55 8.43 8.64 2j64B1 GLY 173 HA2 0.20 0.27 0.39 -0.51 4.01 4.37 2j64B1 GLY 173 HA3 0.13 -0.05 0.05 -0.51 4.01 3.63 2j64B1 ALA 174 H -0.05 0.29 0.07 -0.55 8.40 8.16 2j64B1 ALA 174 HA -0.27 0.19 0.68 -0.75 4.34 4.18 2j64B1 ALA 174 HB3 -0.99 0.01 0.09 -0.04 1.41 0.47 2j64B1 TRP 175 H -1.17 0.52 0.37 -0.55 7.97 7.14 2j64B1 TRP 175 HA -1.25 0.10 0.59 -0.75 4.62 3.30 2j64B1 TRP 175 HB2 -1.11 0.02 -0.64 -0.04 3.23 1.46 2j64B1 TRP 175 HB3 -2.00 -0.01 -0.24 -0.04 3.23 0.94 2j64B1 TRP 175 HD1 -0.76 0.03 -0.12 -0.04 7.22 6.33 2j64B1 TRP 175 HE1 -0.55 -0.06 0.03 -0.04 10.20 9.58 2j64B1 TRP 175 HE3 -0.38 0.34 0.19 -0.04 7.59 7.70 2j64B1 TRP 175 HZ2 0.31 0.01 -0.07 -0.04 7.44 7.65 2j64B1 TRP 175 HZ3 0.19 0.08 -0.06 -0.04 7.13 7.30 2j64B1 TRP 175 HH2 0.37 0.05 -0.06 -0.04 7.19 7.51 2j64B1 TRP 176 H -0.74 0.13 0.07 -0.55 7.97 6.88 2j64B1 TRP 176 HA -0.04 0.46 0.74 -0.75 4.62 5.03 2j64B1 TRP 176 HB2 -0.19 -0.14 0.22 -0.04 3.23 3.08 2j64B1 TRP 176 HB3 0.02 0.20 0.11 -0.04 3.23 3.53 2j64B1 TRP 176 HD1 0.13 0.17 -0.28 -0.04 7.22 7.21 2j64B1 TRP 176 HE1 0.06 0.42 0.03 -0.04 10.20 10.66 2j64B1 TRP 176 HE3 -1.67 -0.05 0.06 -0.04 7.59 5.89 2j64B1 TRP 176 HZ2 0.08 0.03 -0.07 -0.04 7.44 7.44 2j64B1 TRP 176 HZ3 -1.61 -0.06 -0.03 -0.04 7.13 5.39 2j64B1 TRP 176 HH2 0.38 -0.02 -0.07 -0.04 7.19 7.44 2j64B1 TYR 177 H 0.05 0.26 -0.17 -0.55 8.29 7.88 2j64B1 TYR 177 HA 0.47 0.03 0.13 -0.75 4.56 4.44 2j64B1 TYR 177 HB2 0.06 -0.05 0.05 -0.04 3.06 3.09 2j64B1 TYR 177 HB3 0.13 -0.01 -0.09 -0.04 2.98 2.96 2j64B1 TYR 177 HD2 0.11 0.08 -0.16 -0.04 7.15 7.14 2j64B1 TYR 177 HE2 -0.16 0.06 -0.32 -0.04 6.85 6.39 2j64B1 ALA 178 H 0.40 0.49 0.19 -0.55 8.40 8.93 2j64B1 ALA 178 HA 0.14 0.20 0.85 -0.75 4.34 4.77 2j64B1 ALA 178 HB3 0.04 0.01 0.03 -0.04 1.41 1.45 2j64B1 SER 179 H 0.06 0.12 -0.12 -0.55 8.46 7.97 2j64B1 SER 179 HA 0.01 0.04 0.47 -0.75 4.49 4.26 2j64B1 SER 179 HB2 0.02 0.13 -0.44 -0.04 3.95 3.61 2j64B1 SER 179 HB3 0.01 0.03 0.02 -0.04 3.93 3.94 2j64B1 CYS 180 H -0.09 0.10 0.08 -0.55 8.50 8.04 2j64B1 CYS 180 HA 0.06 0.06 -0.03 -0.75 4.58 3.92 2j64B1 CYS 180 HB2 -0.23 0.10 0.00 -0.04 2.97 2.80 2j64B1 CYS 180 HB3 -0.12 0.02 -0.18 -0.04 2.97 2.65 2j64B1 TYR 181 H -0.14 0.25 0.13 -0.55 8.29 7.98 2j64B1 TYR 181 HA 0.38 0.10 0.73 -0.75 4.56 5.01 2j64B1 TYR 181 HB2 0.26 0.09 0.04 -0.04 3.06 3.42 2j64B1 TYR 181 HB3 0.46 0.02 -0.43 -0.04 2.98 2.99 2j64B1 TYR 181 HD2 0.01 -0.09 -0.64 -0.04 7.15 6.39 2j64B1 TYR 181 HE2 -0.08 0.01 -0.22 -0.04 6.85 6.53 2j64B1 ARG 182 H 0.76 0.14 0.15 -0.55 8.46 8.95 2j64B1 ARG 182 HA 0.14 0.19 0.82 -0.75 4.34 4.74 2j64B1 ARG 182 HB2 0.11 0.06 0.04 -0.04 1.90 2.07 2j64B1 ARG 182 HB3 -0.06 -0.09 0.14 -0.04 1.80 1.74 2j64B1 ARG 182 HG2 0.02 0.01 -0.22 -0.04 1.67 1.43 2j64B1 ARG 182 HG3 -0.04 -0.02 -0.06 -0.04 1.67 1.51 2j64B1 ARG 182 HD2 -0.02 0.01 0.06 -0.04 3.22 3.23 2j64B1 ARG 182 HD3 -0.03 0.06 -0.02 -0.04 3.22 3.19 2j64B1 SER 183 H 0.42 0.09 0.20 -0.55 8.46 8.62 2j64B1 SER 183 HA -0.06 0.28 0.57 -0.75 4.49 4.53 2j64B1 SER 183 HB2 0.12 -0.05 0.08 -0.04 3.95 4.05 2j64B1 SER 183 HB3 -0.53 -0.04 0.07 -0.04 3.93 3.39 2j64B1 ASN 184 H -0.46 0.54 0.11 -0.55 8.53 8.16 2j64B1 ASN 184 HA -1.52 0.10 0.68 -0.75 4.76 3.27 2j64B1 ASN 184 HB2 -2.32 -0.03 -0.40 -0.04 2.88 0.08 2j64B1 ASN 184 HB3 -0.72 0.17 0.16 -0.04 2.79 2.36 2j64B1 ASN 184 HD21 -0.07 0.18 -0.24 -0.04 7.03 6.86 2j64B1 ASN 184 HD22 -0.18 0.17 -0.08 -0.04 7.74 7.61 2j64B1 LEU 185 H -1.70 0.18 0.00 -0.55 8.37 6.31 2j64B1 LEU 185 HA -0.22 0.09 0.19 -0.75 4.35 3.66 2j64B1 LEU 185 HB2 0.11 0.01 -0.01 -0.04 1.64 1.72 2j64B1 LEU 185 HB3 0.01 0.06 0.00 -0.04 1.64 1.66 2j64B1 LEU 185 HG 0.11 -0.08 -0.04 -0.04 1.64 1.59 2j64B1 LEU 185 HD13 0.17 0.01 -0.10 -0.04 0.93 0.96 2j64B1 LEU 185 HD23 0.03 0.00 -0.26 -0.04 0.89 0.61 2j64B1 ASN 186 H -0.44 0.03 -0.35 -0.55 8.53 7.22 2j64B1 ASN 186 HA -0.04 0.19 0.74 -0.75 4.76 4.90 2j64B1 ASN 186 HB2 0.06 0.11 0.16 -0.04 2.88 3.17 2j64B1 ASN 186 HB3 0.38 0.04 0.22 -0.04 2.79 3.39 2j64B1 ASN 186 HD21 -1.05 -0.06 -0.02 -0.04 7.03 5.85 2j64B1 ASN 186 HD22 -0.23 0.21 0.03 -0.04 7.74 7.71 2j64B1 GLY 187 H -0.18 0.23 -0.48 -0.55 8.43 7.45 2j64B1 GLY 187 HA2 0.03 0.19 0.33 -0.51 4.01 4.04 2j64B1 GLY 187 HA3 -0.06 0.09 0.04 -0.51 4.01 3.56 2j64B1 ARG 188 H 0.04 0.26 0.13 -0.55 8.46 8.35 2j64B1 ARG 188 HA 0.13 -0.02 0.49 -0.75 4.34 4.19 2j64B1 ARG 188 HB2 0.01 0.10 0.21 -0.04 1.90 2.18 2j64B1 ARG 188 HB3 -0.35 0.03 0.19 -0.04 1.80 1.63 2j64B1 ARG 188 HG2 -0.16 0.14 -0.02 -0.04 1.67 1.59 2j64B1 ARG 188 HG3 -0.05 -0.09 0.09 -0.04 1.67 1.57 2j64B1 ARG 188 HD2 -1.50 0.01 0.04 -0.04 3.22 1.73 2j64B1 ARG 188 HD3 -0.57 0.00 0.03 -0.04 3.22 2.64 2j64B1 TYR 189 H 0.23 0.06 0.20 -0.55 8.29 8.24 2j64B1 TYR 189 HA 0.08 0.05 0.34 -0.75 4.56 4.27 2j64B1 TYR 189 HB2 0.06 -0.03 0.17 -0.04 3.06 3.22 2j64B1 TYR 189 HB3 0.10 0.04 0.08 -0.04 2.98 3.16 2j64B1 TYR 189 HD2 0.04 0.00 -0.22 -0.04 7.15 6.93 2j64B1 TYR 189 HE2 0.05 0.09 -0.25 -0.04 6.85 6.70 2j64B1 ALA 190 H -0.67 0.26 0.15 -0.55 8.40 7.60 2j64B1 ALA 190 HA 0.00 0.15 0.64 -0.75 4.34 4.38 2j64B1 ALA 190 HB3 -0.10 0.02 -0.13 -0.04 1.41 1.16 2j64B1 VAL 191 H -0.02 0.15 0.04 -0.55 8.24 7.86 2j64B1 VAL 191 HA 0.15 0.14 0.57 -0.75 4.13 4.23 2j64B1 VAL 191 HB 0.01 0.01 0.05 -0.04 2.12 2.15 2j64B1 VAL 191 HG13 0.21 -0.00 -0.04 -0.04 0.97 1.10 2j64B1 VAL 191 HG23 -0.04 -0.00 -0.04 -0.04 0.95 0.83 2j64B1 SER 192 H -0.33 0.11 -0.20 -0.55 8.46 7.49 2j64B1 SER 192 HA -1.85 -0.01 0.61 -0.75 4.49 2.49 2j64B1 SER 192 HB2 -0.40 -0.00 0.12 -0.04 3.95 3.63 2j64B1 SER 192 HB3 -0.36 0.04 -0.24 -0.04 3.93 3.33 2j64B1 GLU 193 HA -0.17 0.50 -0.30 -0.75 4.29 3.57 2j64B1 GLU 193 HB2 0.11 -0.04 -0.14 -0.04 2.09 1.98 2j64B1 GLU 193 HB3 -0.06 0.03 0.14 -0.04 1.99 2.05 2j64B1 GLU 193 HG2 0.01 0.06 0.09 -0.04 2.34 2.45 2j64B1 GLU 193 HG3 0.08 0.04 0.04 -0.04 2.34 2.46 2j64B1 ALA 194 HA -0.10 0.06 0.53 -0.75 4.34 4.08 2j64B1 ALA 194 HB3 -0.11 -0.02 0.06 -0.04 1.41 1.30 2j64B1 ALA 195 H -0.22 0.15 -0.65 -0.55 8.40 7.14 2j64B1 ALA 195 HA -0.17 0.15 0.74 -0.75 4.34 4.31 2j64B1 ALA 195 HB3 -0.16 -0.07 0.03 -0.04 1.41 1.17 2j64B1 ALA 196 H -0.18 0.44 -0.37 -0.55 8.40 7.74 2j64B1 ALA 196 HA -0.23 -0.13 0.21 -0.75 4.34 3.43 2j64B1 ALA 196 HB3 -0.10 0.02 0.06 -0.04 1.41 1.35 2j64B1 HIS 197 H -0.16 0.02 0.06 -0.55 8.41 7.78 2j64B1 HIS 197 HA -0.08 0.15 0.72 -0.75 4.63 4.67 2j64B1 HIS 197 HB2 -0.02 0.12 -0.12 -0.04 3.26 3.20 2j64B1 HIS 197 HB3 -0.05 -0.09 0.13 -0.04 3.20 3.14 2j64B1 HIS 197 HD2 -0.02 0.00 -0.13 -0.04 6.97 6.78 2j64B1 HIS 197 HE1 -0.04 -0.07 0.02 -0.04 7.75 7.61 2j64B1 LYS 198 H -0.03 0.12 0.11 -0.55 8.42 8.06 2j64B1 LYS 198 HA -0.20 0.13 0.35 -0.75 4.32 3.84 2j64B1 LYS 198 HB2 -0.29 -0.03 0.09 -0.04 1.87 1.60 2j64B1 LYS 198 HB3 -0.50 -0.02 -0.00 -0.04 1.79 1.22 2j64B1 LYS 198 HG2 -0.11 0.01 0.08 -0.04 1.46 1.40 2j64B1 LYS 198 HG3 -0.16 -0.02 0.03 -0.04 1.46 1.26 2j64B1 LYS 198 HD2 -0.19 -0.01 0.01 -0.04 1.69 1.46 2j64B1 LYS 198 HD3 -0.14 0.09 -0.06 -0.04 1.68 1.53 2j64B1 LYS 198 HE2 -0.10 -0.04 -0.00 -0.04 2.99 2.81 2j64B1 LYS 198 HE3 -0.10 -0.00 -0.02 -0.04 2.99 2.83 2j64B1 TYR 199 H 0.04 0.14 -0.14 -0.55 8.29 7.79 2j64B1 TYR 199 HA 0.14 0.06 0.83 -0.75 4.56 4.84 2j64B1 TYR 199 HB2 0.06 0.10 0.15 -0.04 3.06 3.34 2j64B1 TYR 199 HB3 0.22 -0.01 0.01 -0.04 2.98 3.15 2j64B1 TYR 199 HD2 0.04 0.07 -0.02 -0.04 7.15 7.20 2j64B1 TYR 199 HE2 -0.11 -0.00 -0.08 -0.04 6.85 6.62 2j64B1 GLY 200 H 0.20 0.03 -0.07 -0.55 8.43 8.04 2j64B1 GLY 200 HA2 0.09 0.25 0.84 -0.51 4.01 4.68 2j64B1 GLY 200 HA3 0.10 0.06 0.16 -0.51 4.01 3.82 2j64B1 ILE 201 H 0.01 0.29 -0.03 -0.55 8.25 7.97 2j64B1 ILE 201 HA -0.09 0.22 0.48 -0.75 4.18 4.04 2j64B1 ILE 201 HB -0.03 0.01 0.17 -0.04 1.89 2.00 2j64B1 ILE 201 HG12 -0.07 0.04 -0.25 -0.04 1.49 1.17 2j64B1 ILE 201 HG13 -0.01 0.07 -0.39 -0.04 1.21 0.84 2j64B1 ILE 201 HG23 -0.02 -0.02 -0.10 -0.04 0.93 0.76 2j64B1 ILE 201 HD13 0.03 0.00 -0.12 -0.04 0.88 0.75 2j64B1 ASP 202 H -0.10 0.25 0.08 -0.55 8.40 8.08 2j64B1 ASP 202 HA 0.23 0.28 0.54 -0.75 4.63 4.93 2j64B1 ASP 202 HB2 0.14 -0.02 -0.12 -0.04 2.71 2.67 2j64B1 ASP 202 HB3 0.27 0.03 -0.33 -0.04 2.70 2.63 2j64B1 TRP 203 H 0.51 0.35 -0.02 -0.55 7.97 8.26 2j64B1 TRP 203 HA 0.11 0.15 0.77 -0.75 4.62 4.89 2j64B1 TRP 203 HB2 0.00 0.04 -0.16 -0.04 3.23 3.08 2j64B1 TRP 203 HB3 0.20 -0.03 0.12 -0.04 3.23 3.48 2j64B1 TRP 203 HD1 0.08 0.12 -0.20 -0.04 7.22 7.17 2j64B1 TRP 203 HE1 0.08 0.32 -0.57 -0.04 10.20 9.98 2j64B1 TRP 203 HE3 0.03 0.04 -0.06 -0.04 7.59 7.56 2j64B1 TRP 203 HZ2 0.35 0.04 -0.03 -0.04 7.44 7.76 2j64B1 TRP 203 HZ3 0.30 0.01 -0.11 -0.04 7.13 7.28 2j64B1 TRP 203 HH2 0.30 0.01 -0.13 -0.04 7.19 7.33 2j64B1 ALA 204 H -0.08 0.82 0.21 -0.55 8.40 8.81 2j64B1 ALA 204 HA 0.11 -0.09 0.12 -0.75 4.34 3.73 2j64B1 ALA 204 HB3 0.01 0.01 0.15 -0.04 1.41 1.53 2j64B1 SER 205 H -0.14 0.01 -0.22 -0.55 8.46 7.56 2j64B1 SER 205 HA 0.05 0.14 0.47 -0.75 4.49 4.39 2j64B1 SER 205 HB2 0.04 0.01 0.11 -0.04 3.95 4.07 2j64B1 SER 205 HB3 -0.05 0.01 -0.01 -0.04 3.93 3.83 2j64B1 GLY 206 H 0.33 0.18 -0.52 -0.55 8.43 7.87 2j64B1 GLY 206 HA2 0.23 0.21 0.76 -0.51 4.01 4.70 2j64B1 GLY 206 HA3 0.43 -0.15 0.35 -0.51 4.01 4.13 2j64B1 ARG 207 H 0.31 0.07 0.14 -0.55 8.46 8.43 2j64B1 ARG 207 HA -0.01 0.18 0.85 -0.75 4.34 4.61 2j64B1 ARG 207 HB2 -0.22 0.20 0.07 -0.04 1.90 1.91 2j64B1 ARG 207 HB3 -0.13 -0.00 0.10 -0.04 1.80 1.73 2j64B1 ARG 207 HG2 -0.03 -0.02 -0.15 -0.04 1.67 1.43 2j64B1 ARG 207 HG3 -0.57 -0.07 -0.05 -0.04 1.67 0.94 2j64B1 ARG 207 HD2 -0.14 0.01 0.00 -0.04 3.22 3.05 2j64B1 ARG 207 HD3 -0.23 -0.14 -0.01 -0.04 3.22 2.79 2j64B1 GLY 208 H 0.17 0.12 -0.13 -0.55 8.43 8.04 2j64B1 GLY 208 HA2 0.11 0.08 0.36 -0.51 4.01 4.04 2j64B1 GLY 208 HA3 0.13 0.22 0.56 -0.51 4.01 4.41 2j64B1 VAL 209 H 0.11 0.10 0.08 -0.55 8.24 7.98 2j64B1 VAL 209 HA 0.21 -0.09 0.44 -0.75 4.13 3.94 2j64B1 VAL 209 HB 0.04 0.04 0.10 -0.04 2.12 2.25 2j64B1 VAL 209 HG13 0.07 0.02 -0.07 -0.04 0.97 0.96 2j64B1 VAL 209 HG23 0.02 -0.02 0.04 -0.04 0.95 0.95 2j64B1 GLY 210 H 0.10 -0.04 0.03 -0.55 8.43 7.98 2j64B1 GLY 210 HA2 -0.09 0.15 0.19 -0.51 4.01 3.75 2j64B1 GLY 210 HA3 -0.21 0.09 0.33 -0.51 4.01 3.72 2j64B1 HIS 211 H 0.06 0.33 -0.57 -0.55 8.41 7.69 2j64B1 HIS 211 HA -0.03 0.19 0.76 -0.75 4.63 4.81 2j64B1 HIS 211 HB2 -0.06 0.09 -0.06 -0.04 3.26 3.19 2j64B1 HIS 211 HB3 -0.08 -0.07 0.01 -0.04 3.20 3.02 2j64B1 HIS 211 HD2 -0.01 0.04 -0.21 -0.04 6.97 6.74 2j64B1 HIS 211 HE1 -0.03 -0.06 -0.04 -0.04 7.75 7.57 2j64B1 PRO 212 HA -0.07 0.19 0.20 -0.51 4.44 4.25 2j64B1 PRO 212 HB2 -0.06 0.12 0.01 -0.04 2.28 2.32 2j64B1 PRO 212 HB3 0.00 -0.17 -0.10 -0.04 2.02 1.71 2j64B1 PRO 212 HG2 0.27 0.07 -0.18 -0.04 2.03 2.15 2j64B1 PRO 212 HG3 0.03 0.01 -0.08 -0.04 2.03 1.95 2j64B1 PRO 212 HD2 0.14 0.08 0.02 -0.04 3.68 3.88 2j64B1 PRO 212 HD3 -0.02 0.35 -0.13 -0.04 3.65 3.81 2j64B1 TYR 213 H -0.02 0.31 0.21 -0.55 8.29 8.24 2j64B1 TYR 213 HA -0.51 0.08 0.90 -0.75 4.56 4.27 2j64B1 TYR 213 HB2 -0.17 -0.02 -0.01 -0.04 3.06 2.81 2j64B1 TYR 213 HB3 -0.24 0.10 0.07 -0.04 2.98 2.87 2j64B1 TYR 213 HD2 -0.14 0.08 -0.28 -0.04 7.15 6.77 2j64B1 TYR 213 HE2 0.00 -0.12 -0.07 -0.04 6.85 6.63 2j64B1 ARG 214 H -0.41 0.36 0.29 -0.55 8.46 8.14 2j64B1 ARG 214 HA -0.06 0.15 0.57 -0.75 4.34 4.24 2j64B1 ARG 214 HB2 -0.16 -0.06 -0.07 -0.04 1.90 1.57 2j64B1 ARG 214 HB3 -0.06 0.05 -0.04 -0.04 1.80 1.71 2j64B1 ARG 214 HG2 0.17 0.01 -0.12 -0.04 1.67 1.69 2j64B1 ARG 214 HG3 0.33 0.03 0.04 -0.04 1.67 2.03 2j64B1 ARG 214 HD2 0.15 -0.02 0.01 -0.04 3.22 3.32 2j64B1 ARG 214 HD3 0.27 0.03 0.01 -0.04 3.22 3.49 2j64B1 ARG 215 H -0.05 0.36 0.22 -0.55 8.46 8.43 2j64B1 ARG 215 HA 0.03 0.47 1.05 -0.75 4.34 5.14 2j64B1 ARG 215 HB2 -0.05 -0.10 0.07 -0.04 1.90 1.78 2j64B1 ARG 215 HB3 -0.05 -0.03 0.03 -0.04 1.80 1.71 2j64B1 ARG 215 HG2 0.03 0.02 0.17 -0.04 1.67 1.84 2j64B1 ARG 215 HG3 0.05 0.00 -0.39 -0.04 1.67 1.29 2j64B1 ARG 215 HD2 0.03 0.04 -0.02 -0.04 3.22 3.23 2j64B1 ARG 215 HD3 -0.00 -0.04 -0.05 -0.04 3.22 3.08 2j64B1 VAL 216 H -0.08 0.65 0.42 -0.55 8.24 8.68 2j64B1 VAL 216 HA -0.22 0.31 0.99 -0.75 4.13 4.45 2j64B1 VAL 216 HB -0.11 -0.04 0.04 -0.04 2.12 1.97 2j64B1 VAL 216 HG13 -0.15 -0.01 -0.19 -0.04 0.97 0.58 2j64B1 VAL 216 HG23 -0.16 -0.01 -0.24 -0.04 0.95 0.50 2j64B1 ARG 217 H -0.22 0.49 0.36 -0.55 8.46 8.54 2j64B1 ARG 217 HA -0.24 0.32 0.75 -0.75 4.34 4.42 2j64B1 ARG 217 HB2 -0.20 -0.10 0.01 -0.04 1.90 1.56 2j64B1 ARG 217 HB3 -0.22 0.06 0.14 -0.04 1.80 1.74 2j64B1 ARG 217 HG2 -0.19 0.07 -0.00 -0.04 1.67 1.51 2j64B1 ARG 217 HG3 -0.16 -0.09 -0.39 -0.04 1.67 0.98 2j64B1 ARG 217 HD2 -0.11 0.01 -0.10 -0.04 3.22 2.98 2j64B1 ARG 217 HD3 -0.15 -0.05 -0.07 -0.04 3.22 2.91 2j64B1 MET 218 H -0.39 0.53 0.34 -0.55 8.47 8.41 2j64B1 MET 218 HA -0.26 0.24 1.06 -0.75 4.52 4.81 2j64B1 MET 218 HB2 -1.27 -0.07 0.12 -0.04 2.15 0.89 2j64B1 MET 218 HB3 -0.47 0.04 0.05 -0.04 2.03 1.61 2j64B1 MET 218 HG2 -0.01 0.03 -0.07 -0.04 2.63 2.55 2j64B1 MET 218 HG3 -0.11 -0.04 -0.25 -0.04 2.56 2.13 2j64B1 MET 218 HE3 0.55 0.01 -0.07 -0.04 2.10 2.55 2j64B1 MET 219 H -0.12 0.68 0.39 -0.55 8.47 8.87 2j64B1 MET 219 HA 0.09 0.23 1.03 -0.75 4.52 5.12 2j64B1 MET 219 HB2 -0.11 -0.03 -0.09 -0.04 2.15 1.89 2j64B1 MET 219 HB3 0.19 -0.02 -0.21 -0.04 2.03 1.94 2j64B1 MET 219 HG2 -0.14 0.01 -0.41 -0.04 2.63 2.05 2j64B1 MET 219 HG3 -0.23 0.09 -0.20 -0.04 2.56 2.17 2j64B1 MET 219 HE3 -0.24 0.01 -0.17 -0.04 2.10 1.66 2j64B1 LEU 220 H 0.40 0.69 0.37 -0.55 8.37 9.29 2j64B1 LEU 220 HA 0.48 0.43 1.13 -0.75 4.35 5.64 2j64B1 LEU 220 HB2 0.26 -0.01 0.13 -0.04 1.64 1.97 2j64B1 LEU 220 HB3 0.48 0.01 0.06 -0.04 1.64 2.15 2j64B1 LEU 220 HG 0.19 -0.11 -0.19 -0.04 1.64 1.48 2j64B1 LEU 220 HD13 -0.64 0.01 -0.06 -0.04 0.93 0.20 2j64B1 LEU 220 HD23 -0.17 0.03 -0.15 -0.04 0.89 0.56 2j64B1 ARG 221 H 0.28 0.44 0.21 -0.55 8.46 8.84 2j64B1 ARG 221 HA 0.08 0.04 -0.06 -0.75 4.34 3.65 2j64B1 ARG 221 HB2 -0.45 -0.00 0.18 -0.04 1.90 1.59 2j64B1 ARG 221 HB3 -0.31 0.22 0.53 -0.04 1.80 2.20 2j64B1 ARG 221 HG2 -2.59 -0.04 -0.30 -0.04 1.67 -1.30 2j64B1 ARG 221 HG3 -1.13 -0.05 -0.06 -0.04 1.67 0.38 2j64B1 ARG 221 HD2 -0.65 -0.03 -0.02 -0.04 3.22 2.48 2j64B1 ARG 221 HD3 -0.58 -0.02 0.01 -0.04 3.22 2.58