============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 35 rings ring int. center anis. iso. PHE 8 1.000 -10.755 22.664 -32.803 -99.200 -91.000 TRP 32 1.040 -15.252 -2.735 -37.095 -99.200 -91.000 TRP6 32 1.020 -15.813 -0.629 -36.199 -99.200 -91.000 PHE 33 1.000 -9.063 -3.931 -33.708 -99.200 -91.000 TYR 36 0.840 -15.348 9.978 -36.154 -99.200 -91.000 HIS 42 0.900 -21.732 22.762 -30.867 -99.200 -91.000 PHE 43 1.000 -18.107 29.412 -34.130 -99.200 -91.000 TYR 44 0.840 -24.964 28.506 -29.234 -99.200 -91.000 TYR 56 0.840 -10.447 13.164 -27.683 -99.200 -91.000 PHE 57 1.000 -17.643 10.003 -31.114 -99.200 -91.000 TYR 58 0.840 -11.215 1.241 -29.439 -99.200 -91.000 PHE 66 1.000 -11.349 21.204 -23.150 -99.200 -91.000 PHE 73 1.000 -8.826 16.854 -22.653 -99.200 -91.000 TRP 87 1.040 -4.332 13.862 -22.718 -99.200 -91.000 TRP6 87 1.020 -5.932 13.401 -24.396 -99.200 -91.000 PHE 93 1.000 -3.324 18.618 -24.432 -99.200 -91.000 HIS 107 0.900 -7.200 32.116 -37.278 -99.200 -91.000 TYR 109 0.840 -18.424 32.931 -36.945 -99.200 -91.000 PHE 112 1.000 -13.856 28.152 -42.165 -99.200 -91.000 PHE 115 1.000 -14.573 30.972 -47.420 -99.200 -91.000 TYR 128 0.840 -43.689 18.231 -60.055 -99.200 -91.000 HIS 137 0.900 -58.284 10.480 -58.903 -99.200 -91.000 HIS 138 0.900 -53.456 15.122 -62.442 -99.200 -91.000 PHE 148 1.000 -33.697 25.133 -50.426 -99.200 -91.000 TYR 149 0.840 -25.561 27.098 -47.431 -99.200 -91.000 TRP 157 1.040 -48.776 23.531 -51.529 -99.200 -91.000 TRP6 157 1.020 -48.974 23.866 -53.860 -99.200 -91.000 PHE 158 1.000 -50.889 31.553 -49.467 -99.200 -91.000 TRP 179 1.040 -20.703 23.355 -49.281 -99.200 -91.000 TRP6 179 1.020 -20.512 24.828 -47.443 -99.200 -91.000 PHE 181 1.000 -29.453 22.387 -46.917 -99.200 -91.000 TYR 197 0.840 -55.176 23.753 -56.218 -99.200 -91.000 HIS 203 0.900 -33.156 30.547 -49.231 -99.200 -91.000 TRP 214 1.040 -50.480 23.095 -61.887 -99.200 -91.000 TRP6 214 1.020 -52.504 22.060 -61.235 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i3rD1 GLY 1 HA2 -0.03 -0.10 0.22 -0.51 4.01 3.59 1i3rD1 GLY 1 HA3 -0.02 -0.00 0.14 -0.51 4.01 3.62 1i3rD1 LYS 2 H -0.03 0.09 0.07 -0.55 8.42 8.00 1i3rD1 LYS 2 HA -0.02 -0.01 0.27 -0.75 4.32 3.81 1i3rD1 LYS 3 H -0.04 0.07 -0.26 -0.55 8.42 7.63 1i3rD1 LYS 3 HA -0.01 0.11 0.46 -0.75 4.32 4.12 1i3rD1 LYS 3 HB2 -0.06 -0.05 0.11 -0.04 1.87 1.83 1i3rD1 LYS 3 HB3 -0.09 -0.02 -0.03 -0.04 1.79 1.61 1i3rD1 LYS 3 HG2 -0.04 0.09 -0.14 -0.04 1.46 1.33 1i3rD1 LYS 3 HG3 -0.05 0.05 -0.10 -0.04 1.46 1.32 1i3rD1 LYS 3 HD2 -0.05 -0.03 0.02 -0.04 1.69 1.59 1i3rD1 LYS 3 HD3 -0.08 -0.04 -0.03 -0.04 1.68 1.49 1i3rD1 LYS 3 HE2 -0.04 0.02 -0.03 -0.04 2.99 2.90 1i3rD1 LYS 3 HE3 -0.04 0.05 -0.01 -0.04 2.99 2.95 1i3rD1 VAL 4 H 0.05 0.26 0.22 -0.55 8.24 8.21 1i3rD1 VAL 4 HA 0.02 0.10 0.81 -0.75 4.13 4.31 1i3rD1 VAL 4 HB 0.04 -0.01 0.13 -0.04 2.12 2.24 1i3rD1 VAL 4 HG13 0.02 0.01 -0.18 -0.04 0.97 0.78 1i3rD1 VAL 4 HG23 0.01 0.06 -0.09 -0.04 0.95 0.89 1i3rD1 ILE 5 H 0.03 0.14 0.13 -0.55 8.25 8.00 1i3rD1 ILE 5 HA -0.02 0.04 0.46 -0.75 4.18 3.91 1i3rD1 ILE 5 HB 0.08 -0.03 0.09 -0.04 1.89 1.99 1i3rD1 ILE 5 HG12 -0.21 0.01 0.01 -0.04 1.49 1.26 1i3rD1 ILE 5 HG13 0.01 0.02 0.04 -0.04 1.21 1.24 1i3rD1 ILE 5 HG23 0.08 0.02 -0.08 -0.04 0.93 0.90 1i3rD1 ILE 5 HD13 0.32 -0.00 0.01 -0.04 0.88 1.17 1i3rD1 THR 6 H 0.12 0.13 0.23 -0.55 8.28 8.21 1i3rD1 THR 6 HA -0.02 0.14 0.82 -0.75 4.39 4.58 1i3rD1 THR 6 HB -0.12 0.00 0.07 -0.04 4.32 4.23 1i3rD1 THR 6 HG23 -0.22 0.03 0.02 -0.04 1.22 1.01 1i3rD1 ALA 7 H -0.03 0.14 0.14 -0.55 8.40 8.11 1i3rD1 ALA 7 HA -0.04 0.14 0.81 -0.75 4.34 4.50 1i3rD1 ALA 7 HB3 0.06 0.01 0.04 -0.04 1.41 1.47 1i3rD1 PHE 8 H 0.19 0.10 0.12 -0.55 8.34 8.20 1i3rD1 PHE 8 HA -0.01 0.07 0.45 -0.75 4.62 4.38 1i3rD1 PHE 8 HB2 0.01 -0.02 0.03 -0.04 3.15 3.13 1i3rD1 PHE 8 HB3 -0.02 0.03 -0.09 -0.04 3.06 2.95 1i3rD1 PHE 8 HD2 -0.01 0.01 0.01 -0.04 7.28 7.25 1i3rD1 PHE 8 HE2 0.02 0.03 -0.11 -0.04 7.38 7.28 1i3rD1 PHE 8 HZ 0.02 -0.02 -0.20 -0.04 7.32 7.09 1i3rD1 ASN 9 H 0.11 0.14 0.10 -0.55 8.53 8.34 1i3rD1 ASN 9 HA 0.08 0.15 0.77 -0.75 4.76 5.01 1i3rD1 ASN 9 HB2 0.04 0.05 0.01 -0.04 2.88 2.94 1i3rD1 ASN 9 HB3 0.08 -0.04 0.06 -0.04 2.79 2.85 1i3rD1 ASN 9 HD21 0.03 -0.00 -0.10 -0.04 7.03 6.92 1i3rD1 ASN 9 HD22 0.13 -0.06 -0.15 -0.04 7.74 7.63 1i3rD1 GLU 10 H 0.08 0.17 0.10 -0.55 8.60 8.40 1i3rD1 GLU 10 HA 0.11 0.05 0.51 -0.75 4.29 4.20 1i3rD1 GLU 10 HB2 0.12 0.01 0.04 -0.04 2.09 2.21 1i3rD1 GLU 10 HB3 0.10 0.02 -0.03 -0.04 1.99 2.04 1i3rD1 GLU 10 HG2 0.22 -0.01 -0.06 -0.04 2.34 2.45 1i3rD1 GLU 10 HG3 0.25 0.09 -0.01 -0.04 2.34 2.63 1i3rD1 GLY 11 H -0.18 0.07 0.11 -0.55 8.43 7.88 1i3rD1 GLY 11 HA2 -0.48 0.13 0.61 -0.51 4.01 3.76 1i3rD1 GLY 11 HA3 -1.15 0.02 0.27 -0.51 4.01 2.64 1i3rD1 LEU 12 H -0.20 0.12 0.12 -0.55 8.37 7.86 1i3rD1 LEU 12 HA 0.12 0.12 0.70 -0.75 4.35 4.53 1i3rD1 LEU 12 HB2 -0.02 -0.04 0.10 -0.04 1.64 1.64 1i3rD1 LEU 12 HB3 0.04 0.10 -0.05 -0.04 1.64 1.69 1i3rD1 LEU 12 HG -0.01 0.00 -0.01 -0.04 1.64 1.58 1i3rD1 LEU 12 HD13 0.04 0.01 -0.01 -0.04 0.93 0.93 1i3rD1 LEU 12 HD23 -0.04 -0.00 -0.14 -0.04 0.89 0.67 1i3rD1 LYS 13 H 0.12 0.12 0.14 -0.55 8.42 8.25 1i3rD1 LYS 13 HA -0.05 0.09 0.66 -0.75 4.32 4.27 1i3rD1 LYS 13 HB2 -0.03 -0.01 0.07 -0.04 1.87 1.86 1i3rD1 LYS 13 HB3 -0.18 0.09 0.04 -0.04 1.79 1.69 1i3rD1 LYS 13 HG2 -0.39 -0.02 -0.09 -0.04 1.46 0.92 1i3rD1 LYS 13 HG3 0.17 0.02 -0.07 -0.04 1.46 1.54 1i3rD1 LYS 13 HD2 -0.03 0.00 -0.03 -0.04 1.69 1.59 1i3rD1 LYS 13 HD3 -0.21 0.02 -0.03 -0.04 1.68 1.42 1i3rD1 LYS 13 HE2 -0.31 -0.04 -0.08 -0.04 2.99 2.53 1i3rD1 LYS 13 HE3 0.11 0.03 -0.07 -0.04 2.99 3.02 1i3rD1 GLY 14 H -0.18 0.08 0.09 -0.55 8.43 7.87 1i3rD1 GLY 14 HA2 -0.05 0.17 0.79 -0.51 4.01 4.42 1i3rD1 GLY 14 HA3 -0.08 0.02 0.32 -0.51 4.01 3.77 1i3rD1 GLY 15 H -0.06 0.06 0.11 -0.55 8.43 8.00 1i3rD1 GLY 15 HA2 -0.08 0.17 0.58 -0.51 4.01 4.17 1i3rD1 GLY 15 HA3 -0.06 -0.02 0.35 -0.51 4.01 3.77 1i3rD1 GLY 16 H -0.06 0.06 0.12 -0.55 8.43 7.99 1i3rD1 GLY 16 HA2 -0.06 -0.03 0.39 -0.51 4.01 3.81 1i3rD1 GLY 16 HA3 -0.07 0.18 0.60 -0.51 4.01 4.22 1i3rD1 GLY 17 H -0.06 0.13 0.15 -0.55 8.43 8.11 1i3rD1 GLY 17 HA2 -0.06 0.03 0.32 -0.51 4.01 3.79 1i3rD1 GLY 17 HA3 -0.08 0.10 0.43 -0.51 4.01 3.95 1i3rD1 SER 18 H -0.06 -0.08 -0.28 -0.55 8.46 7.50 1i3rD1 SER 18 HA -0.06 0.08 0.33 -0.75 4.49 4.08 1i3rD1 SER 18 HB2 -0.04 -0.05 0.03 -0.04 3.95 3.85 1i3rD1 SER 18 HB3 -0.04 0.09 -0.01 -0.04 3.93 3.92 1i3rD1 LEU 19 H -0.04 0.17 0.17 -0.55 8.37 8.13 1i3rD1 LEU 19 HA -0.02 0.21 0.95 -0.75 4.35 4.73 1i3rD1 LEU 19 HB2 -0.02 -0.01 -0.02 -0.04 1.64 1.55 1i3rD1 LEU 19 HB3 -0.01 -0.11 0.09 -0.04 1.64 1.56 1i3rD1 LEU 19 HG -0.04 0.12 -0.12 -0.04 1.64 1.56 1i3rD1 LEU 19 HD13 -0.02 -0.04 -0.05 -0.04 0.93 0.78 1i3rD1 LEU 19 HD23 -0.03 0.09 -0.21 -0.04 0.89 0.69 1i3rD1 VAL 20 H -0.01 0.11 0.15 -0.55 8.24 7.93 1i3rD1 VAL 20 HA -0.01 0.10 0.47 -0.75 4.13 3.94 1i3rD1 VAL 20 HB -0.00 -0.08 0.18 -0.04 2.12 2.17 1i3rD1 VAL 20 HG13 -0.00 0.07 -0.05 -0.04 0.97 0.95 1i3rD1 VAL 20 HG23 -0.01 -0.00 0.06 -0.04 0.95 0.96 1i3rD1 GLY 21 H 0.00 -0.04 0.01 -0.55 8.43 7.85 1i3rD1 GLY 21 HA2 0.01 -0.04 0.32 -0.51 4.01 3.78 1i3rD1 GLY 21 HA3 0.01 0.20 0.58 -0.51 4.01 4.30 1i3rD1 GLY 22 H 0.01 0.18 0.15 -0.55 8.43 8.23 1i3rD1 GLY 22 HA2 0.00 0.19 0.59 -0.51 4.01 4.28 1i3rD1 GLY 22 HA3 0.00 0.04 0.27 -0.51 4.01 3.82 1i3rD1 GLY 23 H 0.00 0.17 0.10 -0.55 8.43 8.16 1i3rD1 GLY 23 HA2 -0.00 -0.03 0.39 -0.51 4.01 3.86 1i3rD1 GLY 23 HA3 0.00 0.08 0.36 -0.51 4.01 3.94 1i3rD1 SER 24 H -0.01 0.09 0.37 -0.55 8.46 8.35 1i3rD1 SER 24 HA -0.01 0.18 0.75 -0.75 4.49 4.66 1i3rD1 SER 24 HB2 -0.06 -0.15 0.25 -0.04 3.95 3.95 1i3rD1 SER 24 HB3 -0.04 0.03 0.06 -0.04 3.93 3.93 1i3rD1 GLY 25 H -0.03 -0.10 0.22 -0.55 8.43 7.97 1i3rD1 GLY 25 HA2 0.01 0.18 0.51 -0.51 4.01 4.19 1i3rD1 GLY 25 HA3 0.01 0.05 0.34 -0.51 4.01 3.89 1i3rD1 GLY 26 H -0.02 -0.14 0.16 -0.55 8.43 7.88 1i3rD1 GLY 26 HA2 -0.01 0.21 0.45 -0.51 4.01 4.14 1i3rD1 GLY 26 HA3 -0.02 0.01 0.35 -0.51 4.01 3.85 1i3rD1 GLY 27 H 0.01 0.24 0.06 -0.55 8.43 8.20 1i3rD1 GLY 27 HA2 0.01 0.02 0.33 -0.51 4.01 3.86 1i3rD1 GLY 27 HA3 0.01 0.17 0.93 -0.51 4.01 4.61 1i3rD1 GLY 28 H 0.01 0.16 0.04 -0.55 8.43 8.10 1i3rD1 GLY 28 HA2 0.02 0.16 0.67 -0.51 4.01 4.35 1i3rD1 GLY 28 HA3 0.01 -0.00 0.29 -0.51 4.01 3.80 1i3rD1 SER 29 H 0.02 0.02 -0.11 -0.55 8.46 7.85 1i3rD1 SER 29 HA 0.03 0.03 0.41 -0.75 4.49 4.21 1i3rD1 SER 29 HB2 0.08 0.02 0.02 -0.04 3.95 4.04 1i3rD1 SER 29 HB3 0.04 -0.02 0.08 -0.04 3.93 3.99 1i3rD1 ARG 30 H 0.05 0.06 0.13 -0.55 8.46 8.16 1i3rD1 ARG 30 HA 0.05 0.14 0.46 -0.75 4.34 4.24 1i3rD1 ARG 30 HB2 0.03 -0.02 0.13 -0.04 1.90 2.00 1i3rD1 ARG 30 HB3 0.06 -0.05 0.07 -0.04 1.80 1.84 1i3rD1 ARG 30 HG2 0.07 0.19 -0.02 -0.04 1.67 1.88 1i3rD1 ARG 30 HG3 0.05 -0.03 0.06 -0.04 1.67 1.70 1i3rD1 ARG 30 HD2 0.04 -0.02 0.00 -0.04 3.22 3.21 1i3rD1 ARG 30 HD3 0.02 -0.04 0.01 -0.04 3.22 3.17 1i3rD1 PRO 31 HA -0.18 0.01 0.46 -0.51 4.44 4.22 1i3rD1 PRO 31 HB2 0.06 0.00 0.02 -0.04 2.28 2.32 1i3rD1 PRO 31 HB3 -0.06 -0.02 0.07 -0.04 2.02 1.98 1i3rD1 PRO 31 HG2 0.07 0.02 0.08 -0.04 2.03 2.16 1i3rD1 PRO 31 HG3 0.02 0.03 0.08 -0.04 2.03 2.11 1i3rD1 PRO 31 HD2 0.06 0.06 0.21 -0.04 3.68 3.98 1i3rD1 PRO 31 HD3 0.04 0.24 0.27 -0.04 3.65 4.16 1i3rD1 TRP 32 H -0.90 0.24 0.22 -0.55 7.97 6.98 1i3rD1 TRP 32 HA -0.30 0.13 0.61 -0.75 4.62 4.31 1i3rD1 TRP 32 HB2 -0.15 -0.02 -0.01 -0.04 3.23 3.00 1i3rD1 TRP 32 HB3 -0.15 0.14 -0.15 -0.04 3.23 3.03 1i3rD1 TRP 32 HD1 -0.15 0.45 -0.07 -0.04 7.22 7.41 1i3rD1 TRP 32 HE1 -0.11 0.01 -0.04 -0.04 10.20 10.01 1i3rD1 TRP 32 HE3 -0.14 0.02 -0.34 -0.04 7.59 7.09 1i3rD1 TRP 32 HZ2 -0.10 0.02 -0.06 -0.04 7.44 7.26 1i3rD1 TRP 32 HZ3 -0.12 0.01 -0.10 -0.04 7.13 6.87 1i3rD1 TRP 32 HH2 -0.10 0.03 -0.22 -0.04 7.19 6.86 1i3rD1 PHE 33 H 0.18 0.30 0.13 -0.55 8.34 8.39 1i3rD1 PHE 33 HA -0.19 0.07 0.86 -0.75 4.62 4.61 1i3rD1 PHE 33 HB2 0.11 0.03 0.08 -0.04 3.15 3.32 1i3rD1 PHE 33 HB3 0.17 0.01 0.01 -0.04 3.06 3.20 1i3rD1 PHE 33 HD2 0.07 0.01 -0.05 -0.04 7.28 7.27 1i3rD1 PHE 33 HE2 -0.00 0.02 -0.10 -0.04 7.38 7.26 1i3rD1 PHE 33 HZ -0.02 0.01 -0.07 -0.04 7.32 7.20 1i3rD1 LEU 34 H -0.02 0.14 0.17 -0.55 8.37 8.10 1i3rD1 LEU 34 HA 0.24 0.21 0.97 -0.75 4.35 5.02 1i3rD1 LEU 34 HB2 0.38 0.06 -0.18 -0.04 1.64 1.87 1i3rD1 LEU 34 HB3 0.34 -0.10 0.10 -0.04 1.64 1.94 1i3rD1 LEU 34 HG 0.22 -0.01 -0.46 -0.04 1.64 1.35 1i3rD1 LEU 34 HD13 0.05 0.01 -0.06 -0.04 0.93 0.89 1i3rD1 LEU 34 HD23 0.04 0.04 -0.10 -0.04 0.89 0.83 1i3rD1 GLU 35 H 0.25 0.27 0.13 -0.55 8.60 8.70 1i3rD1 GLU 35 HA 0.36 0.17 0.88 -0.75 4.29 4.95 1i3rD1 GLU 35 HB2 0.24 -0.02 0.05 -0.04 2.09 2.32 1i3rD1 GLU 35 HB3 0.22 0.01 0.21 -0.04 1.99 2.38 1i3rD1 GLU 35 HG2 0.19 -0.00 -0.01 -0.04 2.34 2.48 1i3rD1 GLU 35 HG3 0.25 0.01 -0.18 -0.04 2.34 2.38 1i3rD1 TYR 36 H 0.43 0.74 0.29 -0.55 8.29 9.20 1i3rD1 TYR 36 HA 0.16 0.14 0.94 -0.75 4.56 5.05 1i3rD1 TYR 36 HB2 0.14 -0.03 -0.18 -0.04 3.06 2.95 1i3rD1 TYR 36 HB3 0.24 0.01 0.04 -0.04 2.98 3.23 1i3rD1 TYR 36 HD2 -0.15 -0.00 -0.02 -0.04 7.15 6.94 1i3rD1 TYR 36 HE2 -0.19 0.01 -0.06 -0.04 6.85 6.57 1i3rD1 CYS 37 H 0.12 0.25 0.18 -0.55 8.50 8.51 1i3rD1 CYS 37 HA -0.10 0.31 1.15 -0.75 4.58 5.18 1i3rD1 CYS 37 HB2 0.09 -0.02 -0.19 -0.04 2.97 2.81 1i3rD1 CYS 37 HB3 0.02 0.00 0.04 -0.04 2.97 2.99 1i3rD1 LYS 38 H -0.19 0.65 0.33 -0.55 8.42 8.66 1i3rD1 LYS 38 HA -0.14 0.18 0.97 -0.75 4.32 4.59 1i3rD1 LYS 38 HB2 -0.00 -0.02 0.11 -0.04 1.87 1.92 1i3rD1 LYS 38 HB3 -0.07 0.03 -0.03 -0.04 1.79 1.68 1i3rD1 LYS 38 HG2 -0.19 0.08 -0.04 -0.04 1.46 1.26 1i3rD1 LYS 38 HG3 -0.76 -0.06 -0.34 -0.04 1.46 0.25 1i3rD1 LYS 38 HD2 -0.03 0.01 -0.05 -0.04 1.69 1.58 1i3rD1 LYS 38 HD3 -0.00 0.02 -0.08 -0.04 1.68 1.58 1i3rD1 LYS 38 HE2 -0.41 -0.01 -0.12 -0.04 2.99 2.42 1i3rD1 LYS 38 HE3 0.09 -0.03 -0.06 -0.04 2.99 2.95 1i3rD1 SER 39 H -0.15 0.26 0.13 -0.55 8.46 8.16 1i3rD1 SER 39 HA -0.32 0.12 0.99 -0.75 4.49 4.52 1i3rD1 SER 39 HB2 -0.70 0.02 0.13 -0.04 3.95 3.36 1i3rD1 SER 39 HB3 -1.42 0.01 -0.05 -0.04 3.93 2.43 1i3rD1 GLU 40 H -0.16 0.75 0.26 -0.55 8.60 8.90 1i3rD1 GLU 40 HA -0.12 0.19 1.02 -0.75 4.29 4.63 1i3rD1 GLU 40 HB2 -0.24 -0.04 0.03 -0.04 2.09 1.80 1i3rD1 GLU 40 HB3 -0.26 0.03 -0.00 -0.04 1.99 1.72 1i3rD1 GLU 40 HG2 -0.05 -0.06 -0.26 -0.04 2.34 1.93 1i3rD1 GLU 40 HG3 -0.04 0.30 0.10 -0.04 2.34 2.66 1i3rD1 CYS 41 H -0.10 0.25 0.15 -0.55 8.50 8.25 1i3rD1 CYS 41 HA -0.22 0.21 0.97 -0.75 4.58 4.78 1i3rD1 CYS 41 HB2 0.13 0.02 0.17 -0.04 2.97 3.24 1i3rD1 CYS 41 HB3 -0.59 0.04 -0.04 -0.04 2.97 2.34 1i3rD1 HIS 42 H -0.25 0.75 0.31 -0.55 8.41 8.68 1i3rD1 HIS 42 HA -0.24 0.11 0.79 -0.75 4.63 4.54 1i3rD1 HIS 42 HB2 -0.16 -0.06 0.18 -0.04 3.26 3.18 1i3rD1 HIS 42 HB3 -0.29 0.04 0.00 -0.04 3.20 2.91 1i3rD1 HIS 42 HD2 -0.06 0.05 -0.11 -0.04 6.97 6.81 1i3rD1 HIS 42 HE1 0.01 0.01 -0.06 -0.04 7.75 7.66 1i3rD1 PHE 43 H -0.13 0.19 0.19 -0.55 8.34 8.03 1i3rD1 PHE 43 HA -0.26 0.28 1.05 -0.75 4.62 4.93 1i3rD1 PHE 43 HB2 -0.14 -0.07 0.09 -0.04 3.15 2.99 1i3rD1 PHE 43 HB3 -0.35 0.23 -0.01 -0.04 3.06 2.88 1i3rD1 PHE 43 HD2 -0.18 0.10 -0.08 -0.04 7.28 7.08 1i3rD1 PHE 43 HE2 0.04 -0.01 -0.18 -0.04 7.38 7.18 1i3rD1 PHE 43 HZ 0.14 0.02 -0.13 -0.04 7.32 7.31 1i3rD1 TYR 44 H 0.02 0.70 0.17 -0.55 8.29 8.63 1i3rD1 TYR 44 HA 0.06 0.08 0.88 -0.75 4.56 4.82 1i3rD1 TYR 44 HB2 0.02 0.02 0.14 -0.04 3.06 3.20 1i3rD1 TYR 44 HB3 0.02 -0.01 0.02 -0.04 2.98 2.97 1i3rD1 TYR 44 HD2 0.02 0.02 -0.11 -0.04 7.15 7.03 1i3rD1 TYR 44 HE2 -0.00 -0.02 -0.11 -0.04 6.85 6.67 1i3rD1 ASN 45 H 0.11 0.16 0.06 -0.55 8.53 8.32 1i3rD1 ASN 45 HA 0.08 0.04 0.33 -0.75 4.76 4.45 1i3rD1 ASN 45 HB2 0.08 -0.02 -0.12 -0.04 2.88 2.77 1i3rD1 ASN 45 HB3 0.07 0.09 0.39 -0.04 2.79 3.29 1i3rD1 ASN 45 HD21 0.04 0.02 0.02 -0.04 7.03 7.07 1i3rD1 ASN 45 HD22 0.04 -0.04 0.11 -0.04 7.74 7.81 1i3rD1 GLY 46 H 0.03 0.08 -0.04 -0.55 8.43 7.96 1i3rD1 GLY 46 HA2 -0.26 0.07 0.25 -0.51 4.01 3.56 1i3rD1 GLY 46 HA3 0.00 0.06 0.41 -0.51 4.01 3.97 1i3rD1 THR 47 H -0.07 0.16 0.14 -0.55 8.28 7.95 1i3rD1 THR 47 HA -0.04 0.16 0.53 -0.75 4.39 4.28 1i3rD1 THR 47 HB 0.03 0.02 0.11 -0.04 4.32 4.44 1i3rD1 THR 47 HG23 -0.04 -0.00 -0.05 -0.04 1.22 1.09 1i3rD1 GLN 48 H 0.01 0.36 -0.30 -0.55 8.47 8.00 1i3rD1 GLN 48 HA 0.03 -0.01 0.37 -0.75 4.36 4.00 1i3rD1 GLN 48 HB2 0.04 0.03 0.19 -0.04 2.15 2.37 1i3rD1 GLN 48 HB3 0.06 0.15 0.20 -0.04 2.02 2.39 1i3rD1 GLN 48 HG2 0.04 -0.02 -0.11 -0.04 2.40 2.26 1i3rD1 GLN 48 HG3 0.03 -0.04 0.05 -0.04 2.39 2.39 1i3rD1 GLN 48 HE21 0.03 -0.03 -0.00 -0.04 6.97 6.92 1i3rD1 GLN 48 HE22 0.03 -0.01 -0.02 -0.04 7.69 7.64 1i3rD1 ARG 49 H 0.08 0.38 -0.06 -0.55 8.46 8.31 1i3rD1 ARG 49 HA 0.06 0.17 0.89 -0.75 4.34 4.71 1i3rD1 ARG 49 HB2 0.07 -0.00 -0.05 -0.04 1.90 1.88 1i3rD1 ARG 49 HB3 0.20 -0.05 0.09 -0.04 1.80 2.00 1i3rD1 ARG 49 HG2 0.13 -0.02 -0.19 -0.04 1.67 1.54 1i3rD1 ARG 49 HG3 0.05 0.04 0.03 -0.04 1.67 1.75 1i3rD1 ARG 49 HD2 -0.01 -0.00 -0.04 -0.04 3.22 3.13 1i3rD1 ARG 49 HD3 0.01 0.00 -0.04 -0.04 3.22 3.15 1i3rD1 VAL 50 H 0.04 0.25 0.13 -0.55 8.24 8.11 1i3rD1 VAL 50 HA -0.12 0.33 1.10 -0.75 4.13 4.68 1i3rD1 VAL 50 HB -0.01 -0.01 0.02 -0.04 2.12 2.08 1i3rD1 VAL 50 HG13 -0.35 -0.02 -0.19 -0.04 0.97 0.37 1i3rD1 VAL 50 HG23 0.11 0.00 -0.28 -0.04 0.95 0.74 1i3rD1 ARG 51 H -0.15 0.70 0.32 -0.55 8.46 8.78 1i3rD1 ARG 51 HA 0.01 0.13 1.03 -0.75 4.34 4.75 1i3rD1 ARG 51 HB2 0.09 0.05 -0.09 -0.04 1.90 1.91 1i3rD1 ARG 51 HB3 0.11 -0.01 0.11 -0.04 1.80 1.97 1i3rD1 ARG 51 HG2 0.05 0.02 -0.31 -0.04 1.67 1.39 1i3rD1 ARG 51 HG3 0.01 -0.10 0.05 -0.04 1.67 1.58 1i3rD1 ARG 51 HD2 0.00 0.04 -0.05 -0.04 3.22 3.17 1i3rD1 ARG 51 HD3 -0.03 0.01 -0.08 -0.04 3.22 3.08 1i3rD1 LEU 52 H 0.03 0.12 0.25 -0.55 8.37 8.21 1i3rD1 LEU 52 HA -0.01 0.37 1.07 -0.75 4.35 5.04 1i3rD1 LEU 52 HB2 0.08 0.01 0.00 -0.04 1.64 1.69 1i3rD1 LEU 52 HB3 0.12 -0.07 0.18 -0.04 1.64 1.84 1i3rD1 LEU 52 HG 0.07 -0.01 -0.26 -0.04 1.64 1.40 1i3rD1 LEU 52 HD13 -0.13 0.04 -0.16 -0.04 0.93 0.64 1i3rD1 LEU 52 HD23 0.15 -0.00 -0.13 -0.04 0.89 0.87 1i3rD1 LEU 53 H -0.01 0.72 0.30 -0.55 8.37 8.84 1i3rD1 LEU 53 HA 0.03 0.32 1.05 -0.75 4.35 5.00 1i3rD1 LEU 53 HB2 0.07 -0.03 -0.08 -0.04 1.64 1.55 1i3rD1 LEU 53 HB3 0.16 0.00 0.15 -0.04 1.64 1.90 1i3rD1 LEU 53 HG 0.03 -0.01 -0.27 -0.04 1.64 1.36 1i3rD1 LEU 53 HD13 -0.00 0.01 -0.09 -0.04 0.93 0.80 1i3rD1 LEU 53 HD23 0.04 -0.00 -0.07 -0.04 0.89 0.82 1i3rD1 VAL 54 H 0.07 0.52 0.31 -0.55 8.24 8.59 1i3rD1 VAL 54 HA -0.18 0.21 1.12 -0.75 4.13 4.53 1i3rD1 VAL 54 HB 0.11 -0.08 0.12 -0.04 2.12 2.23 1i3rD1 VAL 54 HG13 -0.34 0.00 -0.22 -0.04 0.97 0.37 1i3rD1 VAL 54 HG23 -0.25 -0.00 -0.07 -0.04 0.95 0.59 1i3rD1 ARG 55 H -0.20 0.87 0.43 -0.55 8.46 9.01 1i3rD1 ARG 55 HA -0.09 0.22 1.16 -0.75 4.34 4.87 1i3rD1 ARG 55 HB2 0.01 -0.02 0.13 -0.04 1.90 1.97 1i3rD1 ARG 55 HB3 -0.45 0.01 -0.00 -0.04 1.80 1.32 1i3rD1 ARG 55 HG2 -0.04 0.02 -0.12 -0.04 1.67 1.48 1i3rD1 ARG 55 HG3 -0.02 -0.10 -0.61 -0.04 1.67 0.90 1i3rD1 ARG 55 HD2 0.07 0.00 -0.11 -0.04 3.22 3.14 1i3rD1 ARG 55 HD3 0.11 -0.00 -0.06 -0.04 3.22 3.23 1i3rD1 TYR 56 H 0.01 0.68 0.39 -0.55 8.29 8.81 1i3rD1 TYR 56 HA 0.04 0.25 1.07 -0.75 4.56 5.17 1i3rD1 TYR 56 HB2 0.02 -0.12 0.17 -0.04 3.06 3.09 1i3rD1 TYR 56 HB3 0.08 0.04 -0.02 -0.04 2.98 3.04 1i3rD1 TYR 56 HD2 0.19 0.06 -0.23 -0.04 7.15 7.14 1i3rD1 TYR 56 HE2 0.42 0.01 -0.18 -0.04 6.85 7.06 1i3rD1 PHE 57 H 0.38 0.88 0.42 -0.55 8.34 9.47 1i3rD1 PHE 57 HA 0.19 0.23 1.21 -0.75 4.62 5.49 1i3rD1 PHE 57 HB2 0.31 -0.06 -0.01 -0.04 3.15 3.36 1i3rD1 PHE 57 HB3 0.22 0.10 -0.28 -0.04 3.06 3.05 1i3rD1 PHE 57 HD2 -0.02 0.06 -0.35 -0.04 7.28 6.93 1i3rD1 PHE 57 HE2 -0.06 -0.00 -0.13 -0.04 7.38 7.15 1i3rD1 PHE 57 HZ 0.01 0.00 -0.11 -0.04 7.32 7.18 1i3rD1 TYR 58 H 0.33 0.57 0.25 -0.55 8.29 8.88 1i3rD1 TYR 58 HA 0.19 0.30 1.08 -0.75 4.56 5.38 1i3rD1 TYR 58 HB2 0.10 -0.00 0.03 -0.04 3.06 3.14 1i3rD1 TYR 58 HB3 0.08 -0.05 0.15 -0.04 2.98 3.11 1i3rD1 TYR 58 HD2 0.07 0.04 0.02 -0.04 7.15 7.24 1i3rD1 TYR 58 HE2 0.09 -0.02 -0.03 -0.04 6.85 6.84 1i3rD1 ASN 59 H -0.11 0.60 0.27 -0.55 8.53 8.75 1i3rD1 ASN 59 HA -0.08 0.01 0.35 -0.75 4.76 4.29 1i3rD1 ASN 59 HB2 -0.57 0.08 -0.00 -0.04 2.88 2.34 1i3rD1 ASN 59 HB3 -0.76 0.02 0.20 -0.04 2.79 2.21 1i3rD1 ASN 59 HD21 -0.59 0.04 0.09 -0.04 7.03 6.53 1i3rD1 ASN 59 HD22 -0.68 -0.02 0.02 -0.04 7.74 7.03 1i3rD1 LEU 60 H -0.10 0.09 0.22 -0.55 8.37 8.04 1i3rD1 LEU 60 HA 0.17 0.22 0.76 -0.75 4.35 4.74 1i3rD1 LEU 60 HB2 0.06 -0.02 0.07 -0.04 1.64 1.71 1i3rD1 LEU 60 HB3 0.11 0.02 0.17 -0.04 1.64 1.90 1i3rD1 LEU 60 HG 0.21 -0.06 -0.01 -0.04 1.64 1.74 1i3rD1 LEU 60 HD13 0.11 0.01 0.00 -0.04 0.93 1.01 1i3rD1 LEU 60 HD23 0.26 0.02 -0.08 -0.04 0.89 1.05 1i3rD1 GLU 61 H 0.14 0.57 -0.07 -0.55 8.60 8.68 1i3rD1 GLU 61 HA 0.20 0.26 1.20 -0.75 4.29 5.19 1i3rD1 GLU 61 HB2 0.10 -0.03 0.05 -0.04 2.09 2.17 1i3rD1 GLU 61 HB3 0.11 0.02 -0.16 -0.04 1.99 1.92 1i3rD1 GLU 61 HG2 0.09 0.08 0.04 -0.04 2.34 2.51 1i3rD1 GLU 61 HG3 0.07 -0.04 -0.12 -0.04 2.34 2.21 1i3rD1 GLU 62 H 0.16 0.19 0.16 -0.55 8.60 8.57 1i3rD1 GLU 62 HA -0.30 0.26 0.77 -0.75 4.29 4.26 1i3rD1 GLU 62 HB2 -0.03 0.03 0.05 -0.04 2.09 2.10 1i3rD1 GLU 62 HB3 -0.00 -0.01 0.14 -0.04 1.99 2.08 1i3rD1 GLU 62 HG2 -0.17 -0.08 -0.16 -0.04 2.34 1.90 1i3rD1 GLU 62 HG3 -0.71 0.04 0.02 -0.04 2.34 1.65 1i3rD1 ASN 63 H -0.03 0.53 0.38 -0.55 8.53 8.87 1i3rD1 ASN 63 HA 0.01 0.20 1.06 -0.75 4.76 5.28 1i3rD1 ASN 63 HB2 0.00 -0.18 -0.00 -0.04 2.88 2.66 1i3rD1 ASN 63 HB3 0.06 0.04 -0.18 -0.04 2.79 2.67 1i3rD1 ASN 63 HD21 0.15 0.03 -0.22 -0.04 7.03 6.96 1i3rD1 ASN 63 HD22 0.17 -0.01 -0.09 -0.04 7.74 7.77 1i3rD1 LEU 64 H 0.02 0.33 0.34 -0.55 8.37 8.51 1i3rD1 LEU 64 HA 0.06 0.20 0.86 -0.75 4.35 4.72 1i3rD1 LEU 64 HB2 -0.06 0.03 -0.19 -0.04 1.64 1.37 1i3rD1 LEU 64 HB3 0.03 -0.05 -0.01 -0.04 1.64 1.57 1i3rD1 LEU 64 HG 0.33 0.05 -0.16 -0.04 1.64 1.82 1i3rD1 LEU 64 HD13 0.01 0.06 -0.19 -0.04 0.93 0.77 1i3rD1 LEU 64 HD23 -0.57 -0.00 -0.15 -0.04 0.89 0.13 1i3rD1 ARG 65 H 0.20 0.45 0.29 -0.55 8.46 8.85 1i3rD1 ARG 65 HA 0.30 0.22 0.70 -0.75 4.34 4.81 1i3rD1 ARG 65 HB2 0.05 0.04 0.13 -0.04 1.90 2.08 1i3rD1 ARG 65 HB3 0.03 -0.01 -0.06 -0.04 1.80 1.73 1i3rD1 ARG 65 HG2 0.04 0.06 -0.08 -0.04 1.67 1.64 1i3rD1 ARG 65 HG3 0.03 -0.04 -0.17 -0.04 1.67 1.45 1i3rD1 ARG 65 HD2 -0.01 0.02 -0.10 -0.04 3.22 3.10 1i3rD1 ARG 65 HD3 -0.01 -0.03 -0.12 -0.04 3.22 3.02 1i3rD1 PHE 66 H 0.18 0.53 0.27 -0.55 8.34 8.77 1i3rD1 PHE 66 HA -0.17 0.26 0.83 -0.75 4.62 4.79 1i3rD1 PHE 66 HB2 -0.67 0.01 -0.14 -0.04 3.15 2.30 1i3rD1 PHE 66 HB3 -0.16 -0.09 0.10 -0.04 3.06 2.87 1i3rD1 PHE 66 HD2 -0.86 -0.08 -0.31 -0.04 7.28 5.99 1i3rD1 PHE 66 HE2 -0.23 0.05 -0.22 -0.04 7.38 6.94 1i3rD1 PHE 66 HZ -0.16 0.08 -0.21 -0.04 7.32 6.99 1i3rD1 ASP 67 H -0.49 0.34 0.08 -0.55 8.40 7.78 1i3rD1 ASP 67 HA -0.13 0.31 1.07 -0.75 4.63 5.13 1i3rD1 ASP 67 HB2 -0.12 0.03 0.01 -0.04 2.71 2.60 1i3rD1 ASP 67 HB3 -0.20 -0.00 0.16 -0.04 2.70 2.62 1i3rD1 SER 68 H -0.06 0.84 0.38 -0.55 8.46 9.06 1i3rD1 SER 68 HA -0.13 0.07 0.38 -0.75 4.49 4.06 1i3rD1 SER 68 HB2 0.04 0.13 0.14 -0.04 3.95 4.22 1i3rD1 SER 68 HB3 0.13 0.02 0.23 -0.04 3.93 4.27 1i3rD1 ASP 69 H -0.09 0.05 -0.19 -0.55 8.40 7.63 1i3rD1 ASP 69 HA -0.05 0.14 0.44 -0.75 4.63 4.40 1i3rD1 ASP 69 HB2 -0.06 -0.04 -0.00 -0.04 2.71 2.56 1i3rD1 ASP 69 HB3 -0.05 0.05 0.10 -0.04 2.70 2.76 1i3rD1 VAL 70 H -0.22 0.53 -0.46 -0.55 8.24 7.54 1i3rD1 VAL 70 HA -0.10 0.16 0.87 -0.75 4.13 4.31 1i3rD1 VAL 70 HB -0.27 0.07 0.20 -0.04 2.12 2.08 1i3rD1 VAL 70 HG13 -0.11 -0.03 -0.04 -0.04 0.97 0.75 1i3rD1 VAL 70 HG23 -0.11 -0.03 -0.07 -0.04 0.95 0.70 1i3rD1 GLY 71 H -0.39 0.33 0.11 -0.55 8.43 7.94 1i3rD1 GLY 71 HA2 -0.12 0.02 0.38 -0.51 4.01 3.79 1i3rD1 GLY 71 HA3 -0.08 0.17 0.69 -0.51 4.01 4.28 1i3rD1 GLU 72 H -0.25 0.17 -0.26 -0.55 8.60 7.72 1i3rD1 GLU 72 HA 0.10 0.16 0.84 -0.75 4.29 4.64 1i3rD1 GLU 72 HB2 0.03 0.05 -0.04 -0.04 2.09 2.08 1i3rD1 GLU 72 HB3 0.15 -0.06 0.16 -0.04 1.99 2.20 1i3rD1 GLU 72 HG2 0.08 0.09 -0.16 -0.04 2.34 2.31 1i3rD1 GLU 72 HG3 0.00 0.01 -0.27 -0.04 2.34 2.05 1i3rD1 PHE 73 H 0.44 0.11 0.14 -0.55 8.34 8.49 1i3rD1 PHE 73 HA 0.23 0.19 0.69 -0.75 4.62 4.97 1i3rD1 PHE 73 HB2 0.24 0.04 0.12 -0.04 3.15 3.50 1i3rD1 PHE 73 HB3 0.20 -0.05 -0.00 -0.04 3.06 3.17 1i3rD1 PHE 73 HD2 0.42 0.01 -0.13 -0.04 7.28 7.53 1i3rD1 PHE 73 HE2 0.24 0.00 -0.13 -0.04 7.38 7.45 1i3rD1 PHE 73 HZ -0.26 0.01 -0.08 -0.04 7.32 6.95 1i3rD1 ARG 74 H 0.24 0.46 0.31 -0.55 8.46 8.91 1i3rD1 ARG 74 HA 0.08 0.08 0.75 -0.75 4.34 4.50 1i3rD1 ARG 74 HB2 0.03 -0.06 0.03 -0.04 1.90 1.85 1i3rD1 ARG 74 HB3 0.02 0.08 -0.05 -0.04 1.80 1.81 1i3rD1 ARG 74 HG2 0.01 0.09 -0.67 -0.04 1.67 1.07 1i3rD1 ARG 74 HG3 -0.02 -0.04 -0.11 -0.04 1.67 1.45 1i3rD1 ARG 74 HD2 0.01 -0.03 0.01 -0.04 3.22 3.17 1i3rD1 ARG 74 HD3 0.04 0.02 0.15 -0.04 3.22 3.38 1i3rD1 ALA 75 H 0.03 0.12 0.10 -0.55 8.40 8.11 1i3rD1 ALA 75 HA 0.00 0.07 0.59 -0.75 4.34 4.25 1i3rD1 ALA 75 HB3 -0.02 0.05 -0.03 -0.04 1.41 1.36 1i3rD1 VAL 76 H 0.01 0.80 0.15 -0.55 8.24 8.64 1i3rD1 VAL 76 HA 0.01 0.16 0.68 -0.75 4.13 4.23 1i3rD1 VAL 76 HB -0.00 -0.12 -0.38 -0.04 2.12 1.58 1i3rD1 VAL 76 HG13 0.01 -0.01 -0.07 -0.04 0.97 0.86 1i3rD1 VAL 76 HG23 0.00 -0.00 -0.26 -0.04 0.95 0.65 1i3rD1 THR 77 H -0.00 0.28 0.28 -0.55 8.28 8.29 1i3rD1 THR 77 HA 0.00 0.23 0.64 -0.75 4.39 4.51 1i3rD1 THR 77 HB 0.02 -0.11 0.16 -0.04 4.32 4.35 1i3rD1 THR 77 HG23 0.03 0.04 -0.13 -0.04 1.22 1.11 1i3rD1 GLU 78 H -0.00 0.21 0.15 -0.55 8.60 8.41 1i3rD1 GLU 78 HA -0.03 0.09 0.40 -0.75 4.29 4.00 1i3rD1 GLU 78 HB2 -0.01 -0.06 0.18 -0.04 2.09 2.16 1i3rD1 GLU 78 HB3 -0.02 0.09 0.00 -0.04 1.99 2.02 1i3rD1 GLU 78 HG2 -0.01 0.00 0.10 -0.04 2.34 2.40 1i3rD1 GLU 78 HG3 -0.01 0.03 0.06 -0.04 2.34 2.38 1i3rD1 LEU 79 H -0.01 0.07 -0.11 -0.55 8.37 7.77 1i3rD1 LEU 79 HA -0.06 0.14 0.34 -0.75 4.35 4.01 1i3rD1 LEU 79 HB2 0.01 -0.05 0.09 -0.04 1.64 1.65 1i3rD1 LEU 79 HB3 0.00 0.01 -0.06 -0.04 1.64 1.55 1i3rD1 LEU 79 HG -0.10 0.02 -0.01 -0.04 1.64 1.51 1i3rD1 LEU 79 HD13 -0.08 0.01 0.04 -0.04 0.93 0.87 1i3rD1 LEU 79 HD23 0.10 0.00 -0.01 -0.04 0.89 0.94 1i3rD1 GLY 80 H -0.05 0.40 -0.41 -0.55 8.43 7.83 1i3rD1 GLY 80 HA2 -0.16 0.12 0.68 -0.51 4.01 4.14 1i3rD1 GLY 80 HA3 -0.09 0.10 0.24 -0.51 4.01 3.75 1i3rD1 ARG 81 H -0.08 0.77 0.02 -0.55 8.46 8.61 1i3rD1 ARG 81 HA -0.08 -0.05 0.43 -0.75 4.34 3.89 1i3rD1 ARG 81 HB2 -0.05 -0.01 0.21 -0.04 1.90 2.01 1i3rD1 ARG 81 HB3 -0.07 0.11 0.19 -0.04 1.80 1.99 1i3rD1 ARG 81 HG2 -0.06 -0.06 -0.14 -0.04 1.67 1.36 1i3rD1 ARG 81 HG3 -0.04 -0.02 0.05 -0.04 1.67 1.62 1i3rD1 ARG 81 HD2 -0.03 -0.01 0.02 -0.04 3.22 3.16 1i3rD1 ARG 81 HD3 -0.05 0.02 -0.00 -0.04 3.22 3.15 1i3rD1 PRO 82 HA -0.15 0.03 0.34 -0.51 4.44 4.15 1i3rD1 PRO 82 HB2 -0.23 0.03 -0.09 -0.04 2.28 1.96 1i3rD1 PRO 82 HB3 -0.15 0.10 -0.15 -0.04 2.02 1.77 1i3rD1 PRO 82 HG2 -0.13 0.19 0.01 -0.04 2.03 2.06 1i3rD1 PRO 82 HG3 -0.11 -0.09 -0.01 -0.04 2.03 1.78 1i3rD1 PRO 82 HD2 -0.17 0.19 -0.25 -0.04 3.68 3.41 1i3rD1 PRO 82 HD3 -0.11 0.19 0.12 -0.04 3.65 3.81 1i3rD1 ASP 83 H -0.38 0.25 -0.34 -0.55 8.40 7.38 1i3rD1 ASP 83 HA -0.93 0.03 0.42 -0.75 4.63 3.39 1i3rD1 ASP 83 HB2 -0.78 0.10 -0.01 -0.04 2.71 1.98 1i3rD1 ASP 83 HB3 -2.04 -0.02 -0.01 -0.04 2.70 0.58 1i3rD1 ALA 84 H -0.28 0.42 -0.22 -0.55 8.40 7.77 1i3rD1 ALA 84 HA -0.02 -0.03 0.33 -0.75 4.34 3.87 1i3rD1 ALA 84 HB3 -0.01 0.05 0.07 -0.04 1.41 1.48 1i3rD1 GLU 85 H -0.11 0.51 -0.06 -0.55 8.60 8.39 1i3rD1 GLU 85 HA 0.01 0.03 0.35 -0.75 4.29 3.92 1i3rD1 GLU 85 HB2 -0.08 0.08 0.10 -0.04 2.09 2.15 1i3rD1 GLU 85 HB3 -0.03 -0.02 0.03 -0.04 1.99 1.92 1i3rD1 GLU 85 HG2 -0.02 -0.03 0.02 -0.04 2.34 2.26 1i3rD1 GLU 85 HG3 -0.07 0.30 0.10 -0.04 2.34 2.63 1i3rD1 ASN 86 H -0.20 0.59 -0.10 -0.55 8.53 8.27 1i3rD1 ASN 86 HA -0.02 0.03 0.39 -0.75 4.76 4.41 1i3rD1 ASN 86 HB2 -0.16 0.02 0.10 -0.04 2.88 2.79 1i3rD1 ASN 86 HB3 -0.43 -0.01 0.18 -0.04 2.79 2.48 1i3rD1 ASN 86 HD21 0.10 0.04 -0.05 -0.04 7.03 7.08 1i3rD1 ASN 86 HD22 -0.21 -0.11 0.02 -0.04 7.74 7.41 1i3rD1 TRP 87 H -0.16 0.62 -0.06 -0.55 7.97 7.82 1i3rD1 TRP 87 HA 0.04 0.03 0.46 -0.75 4.62 4.40 1i3rD1 TRP 87 HB2 -0.44 0.13 0.13 -0.04 3.23 3.01 1i3rD1 TRP 87 HB3 0.02 -0.08 0.02 -0.04 3.23 3.15 1i3rD1 TRP 87 HD1 -0.18 -0.02 -0.17 -0.04 7.22 6.80 1i3rD1 TRP 87 HE1 -0.25 0.48 -0.03 -0.04 10.20 10.36 1i3rD1 TRP 87 HE3 -2.26 -0.01 -0.11 -0.04 7.59 5.17 1i3rD1 TRP 87 HZ2 -0.18 0.04 -0.72 -0.04 7.44 6.54 1i3rD1 TRP 87 HZ3 -0.78 -0.04 -0.14 -0.04 7.13 6.13 1i3rD1 TRP 87 HH2 -0.34 0.02 -0.13 -0.04 7.19 6.69 1i3rD1 ASN 88 H 0.22 0.64 -0.11 -0.55 8.53 8.74 1i3rD1 ASN 88 HA 0.32 0.01 0.53 -0.75 4.76 4.87 1i3rD1 ASN 88 HB2 0.14 0.10 0.09 -0.04 2.88 3.17 1i3rD1 ASN 88 HB3 0.16 -0.03 0.09 -0.04 2.79 2.97 1i3rD1 ASN 88 HD21 0.24 0.14 0.04 -0.04 7.03 7.41 1i3rD1 ASN 88 HD22 0.13 -0.03 -0.12 -0.04 7.74 7.68 1i3rD1 SER 89 H 0.15 0.37 -0.44 -0.55 8.46 8.00 1i3rD1 SER 89 HA 0.09 0.08 0.62 -0.75 4.49 4.53 1i3rD1 SER 89 HB2 0.05 -0.09 0.17 -0.04 3.95 4.04 1i3rD1 SER 89 HB3 0.06 0.15 0.14 -0.04 3.93 4.24 1i3rD1 GLN 90 H 0.20 0.38 -0.62 -0.55 8.47 7.89 1i3rD1 GLN 90 HA 0.10 0.19 0.92 -0.75 4.36 4.82 1i3rD1 GLN 90 HB2 0.26 0.16 0.28 -0.04 2.15 2.81 1i3rD1 GLN 90 HB3 0.15 -0.23 0.18 -0.04 2.02 2.08 1i3rD1 GLN 90 HG2 0.07 -0.02 0.01 -0.04 2.40 2.42 1i3rD1 GLN 90 HG3 0.13 0.21 -0.10 -0.04 2.39 2.58 1i3rD1 GLN 90 HE21 0.18 -0.03 -0.09 -0.04 6.97 6.99 1i3rD1 GLN 90 HE22 0.16 0.14 -0.16 -0.04 7.69 7.79 1i3rD1 PRO 91 HA 0.09 0.08 0.38 -0.51 4.44 4.48 1i3rD1 PRO 91 HB2 0.05 0.03 -0.01 -0.04 2.28 2.31 1i3rD1 PRO 91 HB3 0.06 0.08 0.10 -0.04 2.02 2.22 1i3rD1 PRO 91 HG2 0.06 -0.11 0.10 -0.04 2.03 2.03 1i3rD1 PRO 91 HG3 0.05 0.08 0.08 -0.04 2.03 2.20 1i3rD1 PRO 91 HD2 0.07 0.16 0.26 -0.04 3.68 4.14 1i3rD1 PRO 91 HD3 0.07 0.23 -0.07 -0.04 3.65 3.84 1i3rD1 GLU 92 H 0.08 0.13 -0.23 -0.55 8.60 8.04 1i3rD1 GLU 92 HA 0.05 0.08 0.40 -0.75 4.29 4.07 1i3rD1 GLU 92 HB2 0.08 -0.03 0.07 -0.04 2.09 2.17 1i3rD1 GLU 92 HB3 0.06 0.03 0.01 -0.04 1.99 2.05 1i3rD1 GLU 92 HG2 0.04 0.02 0.03 -0.04 2.34 2.39 1i3rD1 GLU 92 HG3 0.05 -0.00 0.05 -0.04 2.34 2.39 1i3rD1 PHE 93 H 0.22 0.15 -0.15 -0.55 8.34 8.01 1i3rD1 PHE 93 HA -0.04 0.02 0.40 -0.75 4.62 4.26 1i3rD1 PHE 93 HB2 -0.05 -0.05 0.14 -0.04 3.15 3.15 1i3rD1 PHE 93 HB3 0.01 0.21 0.22 -0.04 3.06 3.46 1i3rD1 PHE 93 HD2 -0.12 0.05 0.02 -0.04 7.28 7.19 1i3rD1 PHE 93 HE2 -0.76 0.02 -0.09 -0.04 7.38 6.51 1i3rD1 PHE 93 HZ -0.57 -0.06 -0.03 -0.04 7.32 6.62 1i3rD1 LEU 94 H 0.16 0.60 0.02 -0.55 8.37 8.60 1i3rD1 LEU 94 HA -0.09 -0.03 0.39 -0.75 4.35 3.86 1i3rD1 LEU 94 HB2 0.10 0.04 0.14 -0.04 1.64 1.88 1i3rD1 LEU 94 HB3 0.09 0.04 0.02 -0.04 1.64 1.74 1i3rD1 LEU 94 HG 0.27 0.18 0.08 -0.04 1.64 2.13 1i3rD1 LEU 94 HD13 0.16 -0.01 0.09 -0.04 0.93 1.13 1i3rD1 LEU 94 HD23 0.32 -0.02 0.07 -0.04 0.89 1.22 1i3rD1 GLU 95 H 0.02 0.60 -0.15 -0.55 8.60 8.53 1i3rD1 GLU 95 HA 0.00 0.00 0.39 -0.75 4.29 3.93 1i3rD1 GLU 95 HB2 0.03 0.19 0.18 -0.04 2.09 2.45 1i3rD1 GLU 95 HB3 0.01 0.07 0.10 -0.04 1.99 2.12 1i3rD1 GLU 95 HG2 0.01 -0.02 0.01 -0.04 2.34 2.30 1i3rD1 GLU 95 HG3 0.00 -0.04 -0.00 -0.04 2.34 2.26 1i3rD1 GLN 96 H -0.05 0.46 -0.19 -0.55 8.47 8.14 1i3rD1 GLN 96 HA -0.05 -0.01 0.41 -0.75 4.36 3.95 1i3rD1 GLN 96 HB2 -0.00 0.04 0.15 -0.04 2.15 2.29 1i3rD1 GLN 96 HB3 -0.12 0.15 0.18 -0.04 2.02 2.19 1i3rD1 GLN 96 HG2 -0.07 -0.06 -0.10 -0.04 2.40 2.13 1i3rD1 GLN 96 HG3 -0.02 -0.02 0.04 -0.04 2.39 2.34 1i3rD1 GLN 96 HE21 0.10 -0.02 -0.04 -0.04 6.97 6.97 1i3rD1 GLN 96 HE22 0.07 0.02 -0.02 -0.04 7.69 7.72 1i3rD1 LYS 97 H -0.35 0.60 -0.09 -0.55 8.42 8.02 1i3rD1 LYS 97 HA -0.36 -0.04 0.46 -0.75 4.32 3.62 1i3rD1 LYS 97 HB2 -0.81 0.09 0.11 -0.04 1.87 1.22 1i3rD1 LYS 97 HB3 -0.77 0.09 0.07 -0.04 1.79 1.14 1i3rD1 LYS 97 HG2 -1.38 -0.04 -0.07 -0.04 1.46 -0.07 1i3rD1 LYS 97 HG3 -1.46 -0.07 -0.07 -0.04 1.46 -0.17 1i3rD1 LYS 97 HD2 -0.41 -0.01 0.03 -0.04 1.69 1.25 1i3rD1 LYS 97 HD3 -0.65 0.03 -0.02 -0.04 1.68 1.00 1i3rD1 LYS 97 HE2 -0.16 -0.04 -0.07 -0.04 2.99 2.68 1i3rD1 LYS 97 HE3 -0.35 -0.06 -0.05 -0.04 2.99 2.49 1i3rD1 ARG 98 H -0.10 0.79 0.04 -0.55 8.46 8.64 1i3rD1 ARG 98 HA 0.15 -0.03 0.43 -0.75 4.34 4.14 1i3rD1 ARG 98 HB2 0.02 0.11 0.14 -0.04 1.90 2.14 1i3rD1 ARG 98 HB3 0.06 -0.05 0.11 -0.04 1.80 1.88 1i3rD1 ARG 98 HG2 0.18 -0.05 0.11 -0.04 1.67 1.87 1i3rD1 ARG 98 HG3 0.17 0.06 0.09 -0.04 1.67 1.94 1i3rD1 ARG 98 HD2 0.05 -0.06 -0.13 -0.04 3.22 3.04 1i3rD1 ARG 98 HD3 0.05 -0.05 0.03 -0.04 3.22 3.20 1i3rD1 ALA 99 H -0.05 0.40 -0.50 -0.55 8.40 7.71 1i3rD1 ALA 99 HA 0.01 0.14 0.77 -0.75 4.34 4.50 1i3rD1 ALA 99 HB3 -0.02 0.03 0.11 -0.04 1.41 1.49 1i3rD1 GLU 100 H -0.03 0.53 -0.16 -0.55 8.60 8.39 1i3rD1 GLU 100 HA -0.03 -0.01 0.40 -0.75 4.29 3.90 1i3rD1 GLU 100 HB2 0.07 0.19 0.12 -0.04 2.09 2.43 1i3rD1 GLU 100 HB3 0.11 -0.11 0.06 -0.04 1.99 2.01 1i3rD1 GLU 100 HG2 -0.04 -0.04 0.06 -0.04 2.34 2.27 1i3rD1 GLU 100 HG3 -0.08 0.36 0.28 -0.04 2.34 2.86 1i3rD1 VAL 101 H 0.05 0.32 -0.58 -0.55 8.24 7.49 1i3rD1 VAL 101 HA 0.09 -0.02 0.35 -0.75 4.13 3.79 1i3rD1 VAL 101 HB 0.05 0.11 -0.02 -0.04 2.12 2.22 1i3rD1 VAL 101 HG13 0.03 -0.00 -0.04 -0.04 0.97 0.92 1i3rD1 VAL 101 HG23 0.08 0.02 0.04 -0.04 0.95 1.05 1i3rD1 ASP 102 H 0.03 0.57 -0.32 -0.55 8.40 8.13 1i3rD1 ASP 102 HA 0.06 0.10 0.87 -0.75 4.63 4.92 1i3rD1 ASP 102 HB2 0.02 0.10 0.18 -0.04 2.71 2.97 1i3rD1 ASP 102 HB3 0.03 0.00 -0.01 -0.04 2.70 2.68 1i3rD1 THR 103 H -0.01 0.64 0.21 -0.55 8.28 8.58 1i3rD1 THR 103 HA -0.04 0.10 0.38 -0.75 4.39 4.06 1i3rD1 THR 103 HB -0.10 0.02 0.06 -0.04 4.32 4.26 1i3rD1 THR 103 HG23 -0.04 0.03 0.01 -0.04 1.22 1.18 1i3rD1 VAL 104 H -0.03 0.36 -0.34 -0.55 8.24 7.68 1i3rD1 VAL 104 HA -0.10 0.24 1.02 -0.75 4.13 4.54 1i3rD1 VAL 104 HB -0.42 0.05 0.08 -0.04 2.12 1.80 1i3rD1 VAL 104 HG13 -1.08 0.02 -0.23 -0.04 0.97 -0.36 1i3rD1 VAL 104 HG23 -0.33 -0.03 -0.29 -0.04 0.95 0.27 1i3rD1 CYS 105 H 0.04 0.46 0.06 -0.55 8.50 8.52 1i3rD1 CYS 105 HA 0.28 0.04 0.33 -0.75 4.58 4.47 1i3rD1 CYS 105 HB2 0.12 0.28 0.23 -0.04 2.97 3.56 1i3rD1 CYS 105 HB3 0.13 0.02 -0.04 -0.04 2.97 3.04 1i3rD1 ARG 106 H 0.17 0.49 0.03 -0.55 8.46 8.59 1i3rD1 ARG 106 HA 0.24 0.00 0.37 -0.75 4.34 4.20 1i3rD1 ARG 106 HB2 0.11 0.06 0.22 -0.04 1.90 2.24 1i3rD1 ARG 106 HB3 0.10 -0.01 0.01 -0.04 1.80 1.86 1i3rD1 ARG 106 HG2 0.15 -0.06 0.04 -0.04 1.67 1.76 1i3rD1 ARG 106 HG3 0.12 0.16 0.14 -0.04 1.67 2.05 1i3rD1 ARG 106 HD2 0.06 -0.05 0.03 -0.04 3.22 3.23 1i3rD1 ARG 106 HD3 0.07 -0.04 0.03 -0.04 3.22 3.23 1i3rD1 HIS 107 H 0.15 0.22 -0.55 -0.55 8.41 7.69 1i3rD1 HIS 107 HA -0.01 0.03 0.33 -0.75 4.63 4.23 1i3rD1 HIS 107 HB2 -0.03 0.05 0.00 -0.04 3.26 3.24 1i3rD1 HIS 107 HB3 -0.06 0.03 -0.16 -0.04 3.20 2.98 1i3rD1 HIS 107 HD2 -0.11 -0.17 0.07 -0.04 6.97 6.72 1i3rD1 HIS 107 HE1 -0.05 -0.03 0.01 -0.04 7.75 7.64 1i3rD1 ASN 108 H 0.03 0.76 -0.03 -0.55 8.53 8.75 1i3rD1 ASN 108 HA -0.53 -0.01 0.41 -0.75 4.76 3.88 1i3rD1 ASN 108 HB2 0.04 0.13 0.14 -0.04 2.88 3.15 1i3rD1 ASN 108 HB3 -0.35 -0.10 0.07 -0.04 2.79 2.37 1i3rD1 ASN 108 HD21 -0.08 0.41 0.16 -0.04 7.03 7.48 1i3rD1 ASN 108 HD22 -0.01 -0.08 -0.04 -0.04 7.74 7.57 1i3rD1 TYR 109 H 0.08 0.58 -0.33 -0.55 8.29 8.06 1i3rD1 TYR 109 HA -0.16 -0.03 0.38 -0.75 4.56 3.99 1i3rD1 TYR 109 HB2 -0.48 0.08 0.02 -0.04 3.06 2.63 1i3rD1 TYR 109 HB3 -0.18 0.14 0.08 -0.04 2.98 2.98 1i3rD1 TYR 109 HD2 -0.74 0.05 -0.13 -0.04 7.15 6.28 1i3rD1 TYR 109 HE2 -0.23 -0.00 -0.03 -0.04 6.85 6.55 1i3rD1 GLU 110 H -0.08 0.58 -0.20 -0.55 8.60 8.35 1i3rD1 GLU 110 HA -0.12 0.00 0.47 -0.75 4.29 3.89 1i3rD1 GLU 110 HB2 -0.12 0.19 0.14 -0.04 2.09 2.26 1i3rD1 GLU 110 HB3 -0.06 -0.04 0.04 -0.04 1.99 1.88 1i3rD1 GLU 110 HG2 0.04 -0.07 0.02 -0.04 2.34 2.29 1i3rD1 GLU 110 HG3 0.08 0.06 0.06 -0.04 2.34 2.50 1i3rD1 ILE 111 H -0.37 0.31 -0.26 -0.55 8.25 7.39 1i3rD1 ILE 111 HA -0.13 0.09 0.48 -0.75 4.18 3.87 1i3rD1 ILE 111 HB -0.67 0.08 0.14 -0.04 1.89 1.40 1i3rD1 ILE 111 HG12 -0.24 -0.01 -0.08 -0.04 1.49 1.12 1i3rD1 ILE 111 HG13 -0.53 0.16 -0.03 -0.04 1.21 0.77 1i3rD1 ILE 111 HG23 -0.03 -0.02 -0.16 -0.04 0.93 0.68 1i3rD1 ILE 111 HD13 -0.30 -0.01 -0.36 -0.04 0.88 0.17 1i3rD1 PHE 112 H -0.45 0.65 -0.00 -0.55 8.34 7.99 1i3rD1 PHE 112 HA -0.48 0.03 0.54 -0.75 4.62 3.95 1i3rD1 PHE 112 HB2 -0.34 0.11 0.13 -0.04 3.15 3.02 1i3rD1 PHE 112 HB3 -0.38 -0.13 0.13 -0.04 3.06 2.64 1i3rD1 PHE 112 HD2 -0.16 -0.02 -0.06 -0.04 7.28 7.00 1i3rD1 PHE 112 HE2 0.10 -0.01 -0.02 -0.04 7.38 7.41 1i3rD1 PHE 112 HZ 0.06 -0.02 0.00 -0.04 7.32 7.33 1i3rD1 ASP 113 H -0.28 0.47 -0.32 -0.55 8.40 7.73 1i3rD1 ASP 113 HA -0.30 -0.09 0.41 -0.75 4.63 3.89 1i3rD1 ASP 113 HB2 -0.50 0.24 0.16 -0.04 2.71 2.56 1i3rD1 ASP 113 HB3 -0.15 0.10 0.02 -0.04 2.70 2.63 1i3rD1 ASN 114 H 0.04 0.22 -0.76 -0.55 8.53 7.49 1i3rD1 ASN 114 HA 0.03 0.18 0.79 -0.75 4.76 5.01 1i3rD1 ASN 114 HB2 0.20 0.13 0.09 -0.04 2.88 3.26 1i3rD1 ASN 114 HB3 0.08 -0.05 0.04 -0.04 2.79 2.82 1i3rD1 ASN 114 HD21 -0.01 -0.03 -0.04 -0.04 7.03 6.91 1i3rD1 ASN 114 HD22 0.01 0.01 -0.01 -0.04 7.74 7.71 1i3rD1 PHE 115 H 0.07 0.08 0.05 -0.55 8.34 7.99 1i3rD1 PHE 115 HA -0.06 0.25 0.87 -0.75 4.62 4.93 1i3rD1 PHE 115 HB2 -0.12 -0.01 0.06 -0.04 3.15 3.04 1i3rD1 PHE 115 HB3 -0.07 0.04 -0.09 -0.04 3.06 2.90 1i3rD1 PHE 115 HD2 -0.11 -0.04 -0.01 -0.04 7.28 7.08 1i3rD1 PHE 115 HE2 -0.01 0.07 -0.08 -0.04 7.38 7.31 1i3rD1 PHE 115 HZ 0.24 -0.03 -0.04 -0.04 7.32 7.45 1i3rD1 LEU 116 H -0.57 0.36 0.27 -0.55 8.37 7.89 1i3rD1 LEU 116 HA -0.31 0.16 0.76 -0.75 4.35 4.21 1i3rD1 LEU 116 HB2 -0.35 0.00 0.23 -0.04 1.64 1.48 1i3rD1 LEU 116 HB3 -0.12 -0.01 0.05 -0.04 1.64 1.52 1i3rD1 LEU 116 HG -1.56 -0.04 0.08 -0.04 1.64 0.08 1i3rD1 LEU 116 HD13 -0.75 -0.01 0.04 -0.04 0.93 0.17 1i3rD1 LEU 116 HD23 -0.71 0.02 -0.05 -0.04 0.89 0.11 1i3rD1 VAL 117 H -0.16 0.22 0.07 -0.55 8.24 7.82 1i3rD1 VAL 117 HA 0.05 -0.01 0.32 -0.75 4.13 3.73 1i3rD1 VAL 117 HB -0.11 0.14 0.06 -0.04 2.12 2.17 1i3rD1 VAL 117 HG13 0.02 -0.01 -0.07 -0.04 0.97 0.87 1i3rD1 VAL 117 HG23 -0.27 -0.02 -0.01 -0.04 0.95 0.61 1i3rD1 PRO 118 HA 0.05 0.15 0.68 -0.51 4.44 4.81 1i3rD1 PRO 118 HB2 0.03 -0.00 -0.03 -0.04 2.28 2.24 1i3rD1 PRO 118 HB3 0.02 -0.03 -0.04 -0.04 2.02 1.94 1i3rD1 PRO 118 HG2 0.02 0.08 -0.38 -0.04 2.03 1.71 1i3rD1 PRO 118 HG3 0.01 0.13 -0.24 -0.04 2.03 1.89 1i3rD1 PRO 118 HD2 -0.06 -0.16 -0.66 -0.04 3.68 2.77 1i3rD1 PRO 118 HD3 -0.04 0.21 -0.17 -0.04 3.65 3.61 1i3rD1 ARG 119 H 0.03 0.33 -0.46 -0.55 8.46 7.81 1i3rD1 ARG 119 HA 0.02 -0.05 0.35 -0.75 4.34 3.91 1i3rD1 ARG 119 HB2 -0.13 0.23 0.27 -0.04 1.90 2.22 1i3rD1 ARG 119 HB3 -0.06 0.01 0.11 -0.04 1.80 1.82 1i3rD1 ARG 119 HG2 -0.08 -0.01 -0.32 -0.04 1.67 1.23 1i3rD1 ARG 119 HG3 -0.13 -0.03 0.02 -0.04 1.67 1.48 1i3rD1 ARG 119 HD2 -0.51 -0.03 0.01 -0.04 3.22 2.65 1i3rD1 ARG 119 HD3 -0.66 -0.05 -0.02 -0.04 3.22 2.45 1i3rD1 ARG 120 H 0.08 0.17 0.21 -0.55 8.46 8.37 1i3rD1 ARG 120 HA 0.31 0.31 0.76 -0.75 4.34 4.97 1i3rD1 ARG 120 HB2 0.11 -0.09 0.08 -0.04 1.90 1.96 1i3rD1 ARG 120 HB3 0.18 -0.06 0.04 -0.04 1.80 1.91 1i3rD1 ARG 120 HG2 0.15 0.28 -0.84 -0.04 1.67 1.22 1i3rD1 ARG 120 HG3 0.09 -0.03 -0.09 -0.04 1.67 1.60 1i3rD1 ARG 120 HD2 0.10 -0.03 -0.21 -0.04 3.22 3.03 1i3rD1 ARG 120 HD3 0.14 0.01 0.01 -0.04 3.22 3.34 1i3rD1 VAL 121 H 0.31 0.63 0.34 -0.55 8.24 8.97 1i3rD1 VAL 121 HA 0.10 0.11 0.85 -0.75 4.13 4.44 1i3rD1 VAL 121 HB 0.23 -0.14 -0.04 -0.04 2.12 2.12 1i3rD1 VAL 121 HG13 0.09 0.05 -0.06 -0.04 0.97 1.01 1i3rD1 VAL 121 HG23 0.09 -0.01 -0.23 -0.04 0.95 0.77 1i3rD1 GLU 122 H 0.07 0.11 0.17 -0.55 8.60 8.40 1i3rD1 GLU 122 HA -0.00 0.12 0.81 -0.75 4.29 4.46 1i3rD1 GLU 122 HB2 0.03 -0.04 0.14 -0.04 2.09 2.18 1i3rD1 GLU 122 HB3 0.01 0.06 0.04 -0.04 1.99 2.06 1i3rD1 GLU 122 HG2 0.07 0.05 -0.10 -0.04 2.34 2.31 1i3rD1 GLU 122 HG3 0.06 -0.05 0.01 -0.04 2.34 2.32 1i3rD1 PRO 123 HA 0.13 0.39 0.31 -0.51 4.44 4.76 1i3rD1 PRO 123 HB2 -0.12 -0.07 -0.15 -0.04 2.28 1.90 1i3rD1 PRO 123 HB3 -0.35 -0.00 -0.09 -0.04 2.02 1.54 1i3rD1 PRO 123 HG2 -0.12 -0.01 -0.03 -0.04 2.03 1.83 1i3rD1 PRO 123 HG3 -0.32 0.00 -0.07 -0.04 2.03 1.60 1i3rD1 PRO 123 HD2 -0.12 0.05 0.18 -0.04 3.68 3.75 1i3rD1 PRO 123 HD3 -0.55 0.16 0.16 -0.04 3.65 3.38 1i3rD1 THR 124 H 0.09 0.42 0.22 -0.55 8.28 8.47 1i3rD1 THR 124 HA 0.02 0.14 0.81 -0.75 4.39 4.62 1i3rD1 THR 124 HB 0.06 -0.11 0.17 -0.04 4.32 4.40 1i3rD1 THR 124 HG23 0.04 -0.01 -0.09 -0.04 1.22 1.12 1i3rD1 VAL 125 H -0.00 0.20 0.02 -0.55 8.24 7.90 1i3rD1 VAL 125 HA -0.01 0.31 0.93 -0.75 4.13 4.62 1i3rD1 VAL 125 HB -0.03 -0.02 0.03 -0.04 2.12 2.06 1i3rD1 VAL 125 HG13 -0.09 -0.01 -0.21 -0.04 0.97 0.62 1i3rD1 VAL 125 HG23 -0.07 0.01 -0.15 -0.04 0.95 0.69 1i3rD1 THR 126 H 0.02 0.74 0.41 -0.55 8.28 8.91 1i3rD1 THR 126 HA 0.08 0.15 0.89 -0.75 4.39 4.76 1i3rD1 THR 126 HB 0.16 -0.03 0.07 -0.04 4.32 4.47 1i3rD1 THR 126 HG23 0.24 -0.00 -0.09 -0.04 1.22 1.32 1i3rD1 VAL 127 H 0.15 0.25 0.19 -0.55 8.24 8.28 1i3rD1 VAL 127 HA -0.08 0.37 1.13 -0.75 4.13 4.80 1i3rD1 VAL 127 HB 0.18 0.01 -0.05 -0.04 2.12 2.23 1i3rD1 VAL 127 HG13 0.10 -0.00 -0.29 -0.04 0.97 0.73 1i3rD1 VAL 127 HG23 -0.07 -0.02 -0.26 -0.04 0.95 0.57 1i3rD1 TYR 128 H -0.47 0.60 0.31 -0.55 8.29 8.17 1i3rD1 TYR 128 HA -0.35 0.09 0.50 -0.75 4.56 4.06 1i3rD1 TYR 128 HB2 -0.02 0.07 0.11 -0.04 3.06 3.18 1i3rD1 TYR 128 HB3 0.02 0.13 -0.07 -0.04 2.98 3.01 1i3rD1 TYR 128 HD2 -0.02 0.08 -0.43 -0.04 7.15 6.75 1i3rD1 TYR 128 HE2 0.00 -0.03 -0.16 -0.04 6.85 6.62 1i3rD1 PRO 129 HA -0.31 0.23 1.01 -0.51 4.44 4.86 1i3rD1 PRO 129 HB2 -0.29 0.06 0.05 -0.04 2.28 2.06 1i3rD1 PRO 129 HB3 -0.73 -0.01 0.05 -0.04 2.02 1.28 1i3rD1 PRO 129 HG2 -0.06 0.02 0.03 -0.04 2.03 1.97 1i3rD1 PRO 129 HG3 -0.13 0.04 0.02 -0.04 2.03 1.91 1i3rD1 PRO 129 HD2 0.12 0.12 0.25 -0.04 3.68 4.12 1i3rD1 PRO 129 HD3 -0.51 0.13 0.11 -0.04 3.65 3.34 1i3rD1 THR 130 H -0.02 0.46 0.37 -0.55 8.28 8.54 1i3rD1 THR 130 HA 0.13 0.19 0.96 -0.75 4.39 4.91 1i3rD1 THR 130 HB 0.04 -0.05 0.04 -0.04 4.32 4.31 1i3rD1 THR 130 HG23 0.17 0.01 -0.19 -0.04 1.22 1.17 1i3rD1 LYS 131 H 0.03 0.09 0.09 -0.55 8.42 8.07 1i3rD1 LYS 131 HA -0.04 -0.07 0.40 -0.75 4.32 3.86 1i3rD1 LYS 131 HB2 -0.08 0.22 0.21 -0.04 1.87 2.17 1i3rD1 LYS 131 HB3 -0.15 0.11 0.14 -0.04 1.79 1.86 1i3rD1 LYS 131 HG2 -0.05 -0.02 0.03 -0.04 1.46 1.38 1i3rD1 LYS 131 HG3 -0.04 -0.04 -0.12 -0.04 1.46 1.22 1i3rD1 LYS 131 HD2 -0.09 -0.01 -0.02 -0.04 1.69 1.52 1i3rD1 LYS 131 HD3 -0.12 0.05 -0.01 -0.04 1.68 1.56 1i3rD1 LYS 131 HE2 -0.05 -0.01 -0.02 -0.04 2.99 2.87 1i3rD1 LYS 131 HE3 -0.04 -0.01 -0.03 -0.04 2.99 2.86 1i3rD1 THR 132 H -0.06 0.01 0.08 -0.55 8.28 7.76 1i3rD1 THR 132 HA -0.28 0.04 0.81 -0.75 4.39 4.20 1i3rD1 GLN 133 H -0.02 0.08 0.10 -0.55 8.47 8.09 1i3rD1 GLN 133 HA -0.01 0.00 0.41 -0.75 4.36 4.01 1i3rD1 PRO 134 HA 0.01 0.26 0.88 -0.51 4.44 5.08 1i3rD1 LEU 135 H 0.01 0.13 0.12 -0.55 8.37 8.09 1i3rD1 LEU 135 HA 0.02 0.04 0.35 -0.75 4.35 4.01 1i3rD1 GLU 136 H 0.01 -0.07 -0.87 -0.55 8.60 7.13 1i3rD1 GLU 136 HA -0.08 -0.05 0.24 -0.75 4.29 3.65 1i3rD1 HIS 137 H -0.28 0.20 0.05 -0.55 8.41 7.85 1i3rD1 HIS 137 HA -0.03 0.09 0.56 -0.75 4.63 4.49 1i3rD1 HIS 137 HB2 -0.04 0.07 -0.07 -0.04 3.26 3.18 1i3rD1 HIS 137 HB3 -0.08 -0.02 0.04 -0.04 3.20 3.09 1i3rD1 HIS 137 HD2 -0.02 -0.04 -0.04 -0.04 6.97 6.83 1i3rD1 HIS 137 HE1 -0.01 -0.01 -0.11 -0.04 7.75 7.58 1i3rD1 HIS 138 H 0.23 0.12 0.14 -0.55 8.41 8.36 1i3rD1 HIS 138 HA -0.07 0.39 1.01 -0.75 4.63 5.20 1i3rD1 HIS 138 HB2 0.02 -0.02 0.11 -0.04 3.26 3.32 1i3rD1 HIS 138 HB3 -0.08 -0.01 0.15 -0.04 3.20 3.22 1i3rD1 HIS 138 HD2 0.01 -0.03 -0.45 -0.04 6.97 6.46 1i3rD1 HIS 138 HE1 0.12 0.03 -0.05 -0.04 7.75 7.80 1i3rD1 ASN 139 H -0.06 0.18 0.36 -0.55 8.53 8.46 1i3rD1 ASN 139 HA -0.01 0.33 0.91 -0.75 4.76 5.24 1i3rD1 ASN 139 HB2 -0.07 -0.05 0.09 -0.04 2.88 2.80 1i3rD1 ASN 139 HB3 -0.03 0.01 0.01 -0.04 2.79 2.74 1i3rD1 ASN 139 HD21 -0.36 -0.00 -0.04 -0.04 7.03 6.59 1i3rD1 ASN 139 HD22 -0.24 -0.02 -0.08 -0.04 7.74 7.36 1i3rD1 LEU 140 H -0.08 0.13 0.27 -0.55 8.37 8.14 1i3rD1 LEU 140 HA -0.20 0.34 1.03 -0.75 4.35 4.77 1i3rD1 LEU 140 HB2 -0.09 -0.00 -0.17 -0.04 1.64 1.33 1i3rD1 LEU 140 HB3 -0.09 -0.08 0.10 -0.04 1.64 1.52 1i3rD1 LEU 140 HG -0.13 -0.02 -0.22 -0.04 1.64 1.23 1i3rD1 LEU 140 HD13 -0.11 0.07 -0.17 -0.04 0.93 0.67 1i3rD1 LEU 140 HD23 -0.05 -0.01 -0.11 -0.04 0.89 0.67 1i3rD1 LEU 141 H -0.39 0.70 0.32 -0.55 8.37 8.44 1i3rD1 LEU 141 HA -0.54 0.12 0.84 -0.75 4.35 4.02 1i3rD1 LEU 141 HB2 -0.81 0.01 -0.07 -0.04 1.64 0.72 1i3rD1 LEU 141 HB3 -1.06 -0.04 0.12 -0.04 1.64 0.62 1i3rD1 LEU 141 HG -0.48 0.02 -0.25 -0.04 1.64 0.89 1i3rD1 LEU 141 HD13 -1.64 0.00 -0.22 -0.04 0.93 -0.96 1i3rD1 LEU 141 HD23 -1.14 -0.00 -0.16 -0.04 0.89 -0.44 1i3rD1 VAL 142 H -0.43 0.88 0.34 -0.55 8.24 8.49 1i3rD1 VAL 142 HA -0.04 0.15 0.98 -0.75 4.13 4.47 1i3rD1 VAL 142 HB -1.11 0.07 0.09 -0.04 2.12 1.13 1i3rD1 VAL 142 HG13 -0.19 -0.02 -0.36 -0.04 0.97 0.36 1i3rD1 VAL 142 HG23 -0.14 -0.01 -0.17 -0.04 0.95 0.58 1i3rD1 CYS 143 H 0.16 0.59 0.25 -0.55 8.50 8.95 1i3rD1 CYS 143 HA -0.14 0.21 0.97 -0.75 4.58 4.86 1i3rD1 CYS 143 HB2 -0.82 -0.03 0.03 -0.04 2.97 2.11 1i3rD1 CYS 143 HB3 -0.25 0.05 0.26 -0.04 2.97 2.98 1i3rD1 SER 144 H -0.05 0.86 0.31 -0.55 8.46 9.04 1i3rD1 SER 144 HA 0.03 0.13 0.99 -0.75 4.49 4.88 1i3rD1 SER 144 HB2 0.16 -0.04 -0.04 -0.04 3.95 3.98 1i3rD1 SER 144 HB3 0.18 0.00 0.12 -0.04 3.93 4.19 1i3rD1 VAL 145 H 0.07 0.61 0.34 -0.55 8.24 8.70 1i3rD1 VAL 145 HA 0.04 0.21 0.86 -0.75 4.13 4.48 1i3rD1 VAL 145 HB 0.06 -0.02 0.08 -0.04 2.12 2.20 1i3rD1 VAL 145 HG13 -0.23 -0.00 -0.22 -0.04 0.97 0.48 1i3rD1 VAL 145 HG23 -0.11 0.00 -0.26 -0.04 0.95 0.55 1i3rD1 SER 146 H 0.14 0.40 0.19 -0.55 8.46 8.64 1i3rD1 SER 146 HA 0.20 0.19 1.09 -0.75 4.49 5.22 1i3rD1 SER 146 HB2 0.07 -0.03 0.11 -0.04 3.95 4.06 1i3rD1 SER 146 HB3 0.09 -0.03 -0.06 -0.04 3.93 3.89 1i3rD1 ASP 147 H 0.01 0.15 0.21 -0.55 8.40 8.22 1i3rD1 ASP 147 HA -0.01 -0.05 0.37 -0.75 4.63 4.19 1i3rD1 ASP 147 HB2 0.07 0.14 0.03 -0.04 2.71 2.92 1i3rD1 ASP 147 HB3 0.05 0.02 0.11 -0.04 2.70 2.84 1i3rD1 PHE 148 H -0.29 0.14 0.09 -0.55 8.34 7.73 1i3rD1 PHE 148 HA 0.05 0.27 0.63 -0.75 4.62 4.81 1i3rD1 PHE 148 HB2 -0.41 0.10 -0.02 -0.04 3.15 2.78 1i3rD1 PHE 148 HB3 -0.15 0.00 -0.36 -0.04 3.06 2.51 1i3rD1 PHE 148 HD2 0.06 0.14 -0.50 -0.04 7.28 6.94 1i3rD1 PHE 148 HE2 -0.04 0.13 -0.28 -0.04 7.38 7.15 1i3rD1 PHE 148 HZ -0.01 -0.03 -0.25 -0.04 7.32 6.99 1i3rD1 TYR 149 H 0.41 0.53 0.22 -0.55 8.29 8.90 1i3rD1 TYR 149 HA 0.48 -0.10 0.28 -0.75 4.56 4.46 1i3rD1 TYR 149 HB2 0.21 0.21 -0.12 -0.04 3.06 3.31 1i3rD1 TYR 149 HB3 0.23 -0.06 -0.10 -0.04 2.98 3.00 1i3rD1 TYR 149 HD2 0.18 0.16 -0.32 -0.04 7.15 7.12 1i3rD1 TYR 149 HE2 0.05 0.02 -0.04 -0.04 6.85 6.84 1i3rD1 PRO 150 HA -1.22 0.07 0.30 -0.51 4.44 3.08 1i3rD1 PRO 150 HB2 -0.23 -0.16 0.11 -0.04 2.28 1.96 1i3rD1 PRO 150 HB3 -0.31 0.12 0.12 -0.04 2.02 1.91 1i3rD1 PRO 150 HG2 -0.13 -0.01 0.03 -0.04 2.03 1.88 1i3rD1 PRO 150 HG3 -0.02 0.09 0.10 -0.04 2.03 2.15 1i3rD1 PRO 150 HD2 0.10 0.06 0.45 -0.04 3.68 4.25 1i3rD1 PRO 150 HD3 0.26 0.39 0.18 -0.04 3.65 4.45 1i3rD1 GLY 151 H -0.39 0.11 0.07 -0.55 8.43 7.67 1i3rD1 GLY 151 HA2 -0.61 0.09 0.25 -0.51 4.01 3.23 1i3rD1 GLY 151 HA3 -1.11 -0.02 0.23 -0.51 4.01 2.60 1i3rD1 ASN 152 H -0.17 0.03 -0.15 -0.55 8.53 7.70 1i3rD1 ASN 152 HA -0.09 -0.00 0.42 -0.75 4.76 4.33 1i3rD1 ASN 152 HB2 -0.08 0.04 -0.01 -0.04 2.88 2.78 1i3rD1 ASN 152 HB3 -0.09 -0.04 0.08 -0.04 2.79 2.71 1i3rD1 ASN 152 HD21 -0.15 0.04 0.03 -0.04 7.03 6.91 1i3rD1 ASN 152 HD22 -0.12 0.01 -0.03 -0.04 7.74 7.56 1i3rD1 ILE 153 H -0.05 0.18 0.32 -0.55 8.25 8.14 1i3rD1 ILE 153 HA -0.06 0.26 0.87 -0.75 4.18 4.50 1i3rD1 ILE 153 HB -0.20 0.11 -0.27 -0.04 1.89 1.49 1i3rD1 ILE 153 HG12 -0.23 -0.06 -0.10 -0.04 1.49 1.05 1i3rD1 ILE 153 HG13 -0.14 0.12 0.04 -0.04 1.21 1.19 1i3rD1 ILE 153 HG23 -0.09 -0.04 -0.18 -0.04 0.93 0.58 1i3rD1 ILE 153 HD13 -1.16 -0.02 -0.18 -0.04 0.88 -0.53 1i3rD1 GLU 154 H -0.08 0.58 0.28 -0.55 8.60 8.83 1i3rD1 GLU 154 HA -0.05 0.13 0.98 -0.75 4.29 4.59 1i3rD1 GLU 154 HB2 -0.04 0.01 -0.12 -0.04 2.09 1.90 1i3rD1 GLU 154 HB3 -0.04 -0.08 0.16 -0.04 1.99 2.00 1i3rD1 GLU 154 HG2 -0.01 0.02 -0.15 -0.04 2.34 2.16 1i3rD1 GLU 154 HG3 -0.02 0.01 0.04 -0.04 2.34 2.33 1i3rD1 VAL 155 H -0.05 0.20 0.16 -0.55 8.24 8.01 1i3rD1 VAL 155 HA -0.10 0.33 1.10 -0.75 4.13 4.71 1i3rD1 VAL 155 HB -0.07 -0.04 0.03 -0.04 2.12 1.99 1i3rD1 VAL 155 HG13 -0.26 -0.00 -0.16 -0.04 0.97 0.51 1i3rD1 VAL 155 HG23 -0.12 -0.01 -0.24 -0.04 0.95 0.54 1i3rD1 ARG 156 H -0.09 0.46 0.31 -0.55 8.46 8.59 1i3rD1 ARG 156 HA -0.01 0.16 0.89 -0.75 4.34 4.62 1i3rD1 ARG 156 HB2 0.23 0.01 0.05 -0.04 1.90 2.16 1i3rD1 ARG 156 HB3 -0.07 0.02 0.03 -0.04 1.80 1.74 1i3rD1 ARG 156 HG2 -0.01 0.04 0.00 -0.04 1.67 1.66 1i3rD1 ARG 156 HG3 0.02 -0.04 -0.45 -0.04 1.67 1.16 1i3rD1 ARG 156 HD2 0.17 0.01 -0.09 -0.04 3.22 3.27 1i3rD1 ARG 156 HD3 0.10 -0.01 -0.05 -0.04 3.22 3.22 1i3rD1 TRP 157 H 0.09 0.24 0.24 -0.55 7.97 7.99 1i3rD1 TRP 157 HA 0.12 0.31 1.13 -0.75 4.62 5.42 1i3rD1 TRP 157 HB2 -0.04 -0.01 0.08 -0.04 3.23 3.22 1i3rD1 TRP 157 HB3 0.03 0.01 -0.09 -0.04 3.23 3.13 1i3rD1 TRP 157 HD1 -0.04 -0.02 -0.24 -0.04 7.22 6.89 1i3rD1 TRP 157 HE1 -0.08 0.19 -0.20 -0.04 10.20 10.07 1i3rD1 TRP 157 HE3 0.18 0.06 -0.03 -0.04 7.59 7.75 1i3rD1 TRP 157 HZ2 -0.19 -0.02 -0.35 -0.04 7.44 6.83 1i3rD1 TRP 157 HZ3 0.14 -0.03 -0.35 -0.04 7.13 6.85 1i3rD1 TRP 157 HH2 -0.20 -0.03 -0.31 -0.04 7.19 6.61 1i3rD1 PHE 158 H 0.69 0.64 0.36 -0.55 8.34 9.47 1i3rD1 PHE 158 HA 0.15 0.19 0.90 -0.75 4.62 5.10 1i3rD1 PHE 158 HB2 0.13 -0.03 -0.03 -0.04 3.15 3.18 1i3rD1 PHE 158 HB3 0.08 -0.04 -0.35 -0.04 3.06 2.71 1i3rD1 PHE 158 HD2 0.05 0.11 -0.42 -0.04 7.28 6.98 1i3rD1 PHE 158 HE2 0.01 0.00 -0.12 -0.04 7.38 7.23 1i3rD1 PHE 158 HZ 0.01 0.00 -0.09 -0.04 7.32 7.21 1i3rD1 ARG 159 H 0.13 1.17 0.20 -0.55 8.46 9.40 1i3rD1 ARG 159 HA -0.13 0.18 0.99 -0.75 4.34 4.62 1i3rD1 ARG 159 HB2 -0.03 -0.04 -0.11 -0.04 1.90 1.67 1i3rD1 ARG 159 HB3 -0.04 0.08 0.11 -0.04 1.80 1.91 1i3rD1 ARG 159 HG2 -0.19 0.00 -0.11 -0.04 1.67 1.33 1i3rD1 ARG 159 HG3 -0.71 -0.03 -0.03 -0.04 1.67 0.86 1i3rD1 ARG 159 HD2 0.03 -0.01 -0.09 -0.04 3.22 3.10 1i3rD1 ARG 159 HD3 -0.03 0.02 -0.04 -0.04 3.22 3.12 1i3rD1 ASN 160 H -0.07 0.88 0.34 -0.55 8.53 9.13 1i3rD1 ASN 160 HA -0.01 0.01 0.39 -0.75 4.76 4.41 1i3rD1 ASN 160 HB2 -0.03 0.12 -0.00 -0.04 2.88 2.93 1i3rD1 ASN 160 HB3 -0.02 0.01 0.24 -0.04 2.79 2.99 1i3rD1 ASN 160 HD21 -0.08 0.03 0.08 -0.04 7.03 7.01 1i3rD1 ASN 160 HD22 -0.06 0.04 -0.04 -0.04 7.74 7.64 1i3rD1 GLY 161 H 0.09 0.08 -0.34 -0.55 8.43 7.71 1i3rD1 GLY 161 HA2 0.07 -0.02 0.23 -0.51 4.01 3.77 1i3rD1 GLY 161 HA3 0.06 0.12 0.41 -0.51 4.01 4.09 1i3rD1 LYS 162 H 0.09 0.59 -0.55 -0.55 8.42 8.00 1i3rD1 LYS 162 HA 0.13 0.06 0.76 -0.75 4.32 4.52 1i3rD1 LYS 162 HB2 0.03 0.07 0.15 -0.04 1.87 2.08 1i3rD1 LYS 162 HB3 0.03 -0.01 0.09 -0.04 1.79 1.86 1i3rD1 LYS 162 HG2 0.04 -0.04 -0.01 -0.04 1.46 1.42 1i3rD1 LYS 162 HG3 0.04 0.16 0.07 -0.04 1.46 1.69 1i3rD1 LYS 162 HD2 0.01 0.00 0.05 -0.04 1.69 1.71 1i3rD1 LYS 162 HD3 0.02 -0.03 0.03 -0.04 1.68 1.66 1i3rD1 LYS 162 HE2 0.02 -0.02 0.02 -0.04 2.99 2.96 1i3rD1 LYS 162 HE3 0.01 0.04 0.05 -0.04 2.99 3.05 1i3rD1 GLU 163 H 0.03 0.09 0.16 -0.55 8.60 8.33 1i3rD1 GLU 163 HA -0.61 0.12 0.62 -0.75 4.29 3.67 1i3rD1 GLU 163 HB2 -0.57 -0.01 0.10 -0.04 2.09 1.57 1i3rD1 GLU 163 HB3 -0.22 -0.05 0.01 -0.04 1.99 1.69 1i3rD1 GLU 163 HG2 -0.36 0.02 0.19 -0.04 2.34 2.15 1i3rD1 GLU 163 HG3 -1.32 0.06 0.08 -0.04 2.34 1.13 1i3rD1 GLU 164 H -0.22 0.58 0.37 -0.55 8.60 8.78 1i3rD1 GLU 164 HA -0.04 0.12 0.87 -0.75 4.29 4.49 1i3rD1 GLU 164 HB2 0.04 -0.03 0.05 -0.04 2.09 2.11 1i3rD1 GLU 164 HB3 -0.02 0.02 0.05 -0.04 1.99 1.99 1i3rD1 GLU 164 HG2 0.02 -0.00 -0.40 -0.04 2.34 1.91 1i3rD1 GLU 164 HG3 0.03 -0.04 -0.21 -0.04 2.34 2.09 1i3rD1 LYS 165 H -0.03 0.16 0.15 -0.55 8.42 8.14 1i3rD1 LYS 165 HA -0.02 0.23 0.92 -0.75 4.32 4.70 1i3rD1 LYS 165 HB2 -0.03 -0.00 0.04 -0.04 1.87 1.84 1i3rD1 LYS 165 HB3 -0.02 0.00 0.21 -0.04 1.79 1.94 1i3rD1 LYS 165 HG2 -0.04 0.07 0.02 -0.04 1.46 1.47 1i3rD1 LYS 165 HG3 -0.06 -0.04 -0.34 -0.04 1.46 0.98 1i3rD1 LYS 165 HD2 -0.02 -0.01 -0.03 -0.04 1.69 1.59 1i3rD1 LYS 165 HD3 -0.02 -0.00 0.02 -0.04 1.68 1.64 1i3rD1 LYS 165 HE2 -0.04 -0.01 -0.05 -0.04 2.99 2.86 1i3rD1 LYS 165 HE3 -0.01 -0.00 -0.01 -0.04 2.99 2.92 1i3rD1 THR 166 H -0.02 0.21 0.10 -0.55 8.28 8.01 1i3rD1 THR 166 HA -0.01 0.16 0.85 -0.75 4.39 4.64 1i3rD1 THR 166 HB -0.01 0.02 0.09 -0.04 4.32 4.37 1i3rD1 THR 166 HG23 -0.01 -0.00 -0.18 -0.04 1.22 0.99 1i3rD1 GLY 167 H -0.02 0.19 0.18 -0.55 8.43 8.23 1i3rD1 GLY 167 HA2 -0.04 0.04 0.35 -0.51 4.01 3.86 1i3rD1 GLY 167 HA3 -0.05 0.22 0.77 -0.51 4.01 4.44 1i3rD1 ILE 168 H -0.01 0.01 -0.13 -0.55 8.25 7.57 1i3rD1 ILE 168 HA 0.00 0.38 0.87 -0.75 4.18 4.68 1i3rD1 ILE 168 HB 0.03 -0.04 0.03 -0.04 1.89 1.87 1i3rD1 ILE 168 HG12 0.02 -0.14 -0.37 -0.04 1.49 0.95 1i3rD1 ILE 168 HG13 0.08 0.06 -0.12 -0.04 1.21 1.19 1i3rD1 ILE 168 HG23 0.11 0.01 -0.17 -0.04 0.93 0.84 1i3rD1 ILE 168 HD13 0.17 0.01 -0.17 -0.04 0.88 0.84 1i3rD1 VAL 169 H 0.02 0.81 0.40 -0.55 8.24 8.93 1i3rD1 VAL 169 HA 0.01 0.16 0.90 -0.75 4.13 4.45 1i3rD1 VAL 169 HB -0.01 -0.05 -0.02 -0.04 2.12 2.01 1i3rD1 VAL 169 HG13 -0.00 0.01 -0.01 -0.04 0.97 0.93 1i3rD1 VAL 169 HG23 -0.02 0.03 -0.27 -0.04 0.95 0.65 1i3rD1 SER 170 H 0.02 0.27 0.23 -0.55 8.46 8.43 1i3rD1 SER 170 HA 0.03 0.34 1.02 -0.75 4.49 5.13 1i3rD1 SER 170 HB2 0.04 0.07 -0.14 -0.04 3.95 3.87 1i3rD1 SER 170 HB3 0.02 0.00 0.01 -0.04 3.93 3.93 1i3rD1 THR 171 H 0.03 0.39 0.34 -0.55 8.28 8.49 1i3rD1 THR 171 HA 0.02 0.11 0.61 -0.75 4.39 4.38 1i3rD1 THR 171 HB 0.03 0.03 0.14 -0.04 4.32 4.48 1i3rD1 THR 171 HG23 0.03 0.01 0.05 -0.04 1.22 1.26 1i3rD1 GLY 172 H 0.03 -0.07 -0.24 -0.55 8.43 7.60 1i3rD1 GLY 172 HA2 0.02 0.00 0.27 -0.51 4.01 3.79 1i3rD1 GLY 172 HA3 0.02 0.19 0.52 -0.51 4.01 4.23 1i3rD1 LEU 173 H 0.02 0.11 0.12 -0.55 8.37 8.07 1i3rD1 LEU 173 HA 0.07 0.13 0.56 -0.75 4.35 4.35 1i3rD1 LEU 173 HB2 -0.03 -0.00 0.12 -0.04 1.64 1.68 1i3rD1 LEU 173 HB3 -0.02 -0.04 0.19 -0.04 1.64 1.73 1i3rD1 LEU 173 HG -0.09 -0.01 -0.25 -0.04 1.64 1.24 1i3rD1 LEU 173 HD13 -0.13 0.02 -0.00 -0.04 0.93 0.78 1i3rD1 LEU 173 HD23 -0.43 -0.03 -0.06 -0.04 0.89 0.32 1i3rD1 VAL 174 H 0.10 0.67 0.42 -0.55 8.24 8.87 1i3rD1 VAL 174 HA 0.07 0.17 1.06 -0.75 4.13 4.67 1i3rD1 VAL 174 HB 0.04 -0.06 0.06 -0.04 2.12 2.12 1i3rD1 VAL 174 HG13 0.01 -0.00 -0.17 -0.04 0.97 0.77 1i3rD1 VAL 174 HG23 0.04 0.06 -0.17 -0.04 0.95 0.84 1i3rD1 ARG 175 H 0.06 0.19 0.17 -0.55 8.46 8.33 1i3rD1 ARG 175 HA -0.33 0.12 0.68 -0.75 4.34 4.06 1i3rD1 ARG 175 HB2 0.08 0.04 0.10 -0.04 1.90 2.07 1i3rD1 ARG 175 HB3 -0.06 0.03 0.16 -0.04 1.80 1.89 1i3rD1 ARG 175 HG2 -0.27 -0.19 -0.06 -0.04 1.67 1.12 1i3rD1 ARG 175 HG3 -0.53 0.03 0.04 -0.04 1.67 1.17 1i3rD1 ARG 175 HD2 -0.10 0.02 -0.00 -0.04 3.22 3.10 1i3rD1 ARG 175 HD3 -0.21 0.00 -0.01 -0.04 3.22 2.96 1i3rD1 ASN 176 H -0.31 0.58 0.36 -0.55 8.53 8.61 1i3rD1 ASN 176 HA -0.08 0.20 0.69 -0.75 4.76 4.81 1i3rD1 ASN 176 HB2 -0.14 -0.01 0.04 -0.04 2.88 2.73 1i3rD1 ASN 176 HB3 -0.07 -0.00 0.04 -0.04 2.79 2.72 1i3rD1 ASN 176 HD21 -0.06 -0.02 -0.27 -0.04 7.03 6.64 1i3rD1 ASN 176 HD22 -0.10 -0.05 -0.31 -0.04 7.74 7.23 1i3rD1 GLY 177 H -0.25 0.07 -0.03 -0.55 8.43 7.67 1i3rD1 GLY 177 HA2 -0.16 0.03 0.30 -0.51 4.01 3.67 1i3rD1 GLY 177 HA3 -0.09 0.25 0.63 -0.51 4.01 4.29 1i3rD1 ASP 178 H -0.08 0.06 -0.32 -0.55 8.40 7.51 1i3rD1 ASP 178 HA 0.15 0.27 0.84 -0.75 4.63 5.13 1i3rD1 ASP 178 HB2 0.06 0.05 0.14 -0.04 2.71 2.93 1i3rD1 ASP 178 HB3 0.02 0.05 -0.05 -0.04 2.70 2.69 1i3rD1 TRP 179 H -0.20 0.03 -0.25 -0.55 7.97 7.00 1i3rD1 TRP 179 HA -0.10 -0.01 0.23 -0.75 4.62 3.99 1i3rD1 TRP 179 HB2 -0.13 0.36 0.18 -0.04 3.23 3.60 1i3rD1 TRP 179 HB3 -0.28 0.02 0.17 -0.04 3.23 3.09 1i3rD1 TRP 179 HD1 -0.09 -0.04 -0.39 -0.04 7.22 6.66 1i3rD1 TRP 179 HE1 -0.08 0.00 -0.05 -0.04 10.20 10.03 1i3rD1 TRP 179 HE3 -0.79 0.03 0.00 -0.04 7.59 6.79 1i3rD1 TRP 179 HZ2 -0.15 -0.01 -0.02 -0.04 7.44 7.22 1i3rD1 TRP 179 HZ3 -0.20 0.04 -0.01 -0.04 7.13 6.92 1i3rD1 TRP 179 HH2 -0.23 -0.03 -0.01 -0.04 7.19 6.88 1i3rD1 THR 180 H -0.13 -0.12 -0.16 -0.55 8.28 7.33 1i3rD1 THR 180 HA 0.04 0.46 0.86 -0.75 4.39 4.99 1i3rD1 THR 180 HB -0.05 -0.05 0.07 -0.04 4.32 4.24 1i3rD1 THR 180 HG23 0.04 0.06 -0.27 -0.04 1.22 1.01 1i3rD1 PHE 181 H -0.29 0.33 0.30 -0.55 8.34 8.13 1i3rD1 PHE 181 HA -0.25 0.23 1.04 -0.75 4.62 4.88 1i3rD1 PHE 181 HB2 -1.32 0.08 -0.08 -0.04 3.15 1.79 1i3rD1 PHE 181 HB3 -0.55 0.04 0.01 -0.04 3.06 2.52 1i3rD1 PHE 181 HD2 -0.16 0.17 -0.37 -0.04 7.28 6.88 1i3rD1 PHE 181 HE2 -0.24 -0.02 -0.10 -0.04 7.38 6.97 1i3rD1 PHE 181 HZ -0.15 0.00 -0.05 -0.04 7.32 7.08 1i3rD1 GLN 182 H -0.00 0.60 0.41 -0.55 8.47 8.93 1i3rD1 GLN 182 HA 0.07 0.23 0.83 -0.75 4.36 4.74 1i3rD1 GLN 182 HB2 0.06 0.02 0.17 -0.04 2.15 2.36 1i3rD1 GLN 182 HB3 -0.01 -0.07 -0.05 -0.04 2.02 1.85 1i3rD1 GLN 182 HG2 -0.00 0.03 -0.08 -0.04 2.40 2.31 1i3rD1 GLN 182 HG3 0.04 0.00 -0.24 -0.04 2.39 2.15 1i3rD1 GLN 182 HE21 0.00 0.01 -0.07 -0.04 6.97 6.87 1i3rD1 GLN 182 HE22 -0.01 -0.00 -0.13 -0.04 7.69 7.50 1i3rD1 THR 183 H 0.16 0.53 0.34 -0.55 8.28 8.76 1i3rD1 THR 183 HA 0.09 0.12 0.54 -0.75 4.39 4.38 1i3rD1 THR 183 HB 0.18 0.10 -0.12 -0.04 4.32 4.44 1i3rD1 THR 183 HG23 0.17 0.01 -0.17 -0.04 1.22 1.19 1i3rD1 LEU 184 H 0.05 0.13 0.18 -0.55 8.37 8.19 1i3rD1 LEU 184 HA 0.03 0.30 1.05 -0.75 4.35 4.98 1i3rD1 LEU 184 HB2 0.04 -0.10 0.18 -0.04 1.64 1.72 1i3rD1 LEU 184 HB3 0.02 0.04 -0.05 -0.04 1.64 1.61 1i3rD1 LEU 184 HG 0.06 -0.03 -0.15 -0.04 1.64 1.47 1i3rD1 LEU 184 HD13 0.06 0.01 -0.08 -0.04 0.93 0.88 1i3rD1 LEU 184 HD23 0.08 0.06 -0.11 -0.04 0.89 0.87 1i3rD1 VAL 185 H 0.02 0.64 0.23 -0.55 8.24 8.57 1i3rD1 VAL 185 HA 0.07 0.15 1.00 -0.75 4.13 4.60 1i3rD1 VAL 185 HB -0.04 0.02 0.17 -0.04 2.12 2.24 1i3rD1 VAL 185 HG13 0.13 0.00 -0.18 -0.04 0.97 0.89 1i3rD1 VAL 185 HG23 -0.00 -0.02 -0.13 -0.04 0.95 0.76 1i3rD1 MET 186 H 0.08 0.83 0.37 -0.55 8.47 9.20 1i3rD1 MET 186 HA 0.14 0.26 1.09 -0.75 4.52 5.25 1i3rD1 MET 186 HB2 -0.01 -0.02 0.02 -0.04 2.15 2.10 1i3rD1 MET 186 HB3 -0.06 0.01 -0.07 -0.04 2.03 1.87 1i3rD1 MET 186 HG2 -0.05 -0.01 -0.19 -0.04 2.63 2.33 1i3rD1 MET 186 HG3 0.01 -0.11 -0.41 -0.04 2.56 2.01 1i3rD1 MET 186 HE3 -0.01 -0.00 -0.12 -0.04 2.10 1.93 1i3rD1 LEU 187 H -0.28 0.57 0.35 -0.55 8.37 8.46 1i3rD1 LEU 187 HA -0.23 0.24 0.92 -0.75 4.35 4.52 1i3rD1 LEU 187 HB2 -1.41 -0.01 -0.09 -0.04 1.64 0.08 1i3rD1 LEU 187 HB3 -1.41 -0.02 0.10 -0.04 1.64 0.27 1i3rD1 LEU 187 HG -0.43 0.01 -0.50 -0.04 1.64 0.68 1i3rD1 LEU 187 HD13 -0.19 -0.01 -0.12 -0.04 0.93 0.57 1i3rD1 LEU 187 HD23 -0.61 -0.02 -0.17 -0.04 0.89 0.04 1i3rD1 GLU 188 H -0.16 0.51 0.25 -0.55 8.60 8.65 1i3rD1 GLU 188 HA -0.15 0.27 0.96 -0.75 4.29 4.61 1i3rD1 GLU 188 HB2 -0.07 -0.08 0.31 -0.04 2.09 2.20 1i3rD1 GLU 188 HB3 -0.07 -0.00 0.10 -0.04 1.99 1.98 1i3rD1 GLU 188 HG2 -0.07 0.02 0.01 -0.04 2.34 2.25 1i3rD1 GLU 188 HG3 -0.08 0.07 -0.03 -0.04 2.34 2.27 1i3rD1 THR 189 H -0.17 0.45 0.11 -0.55 8.28 8.13 1i3rD1 THR 189 HA -0.04 0.10 0.53 -0.75 4.39 4.23 1i3rD1 THR 189 HB 0.07 -0.02 -0.11 -0.04 4.32 4.23 1i3rD1 THR 189 HG23 -0.04 -0.02 -0.32 -0.04 1.22 0.81 1i3rD1 VAL 190 H 0.04 0.16 0.05 -0.55 8.24 7.94 1i3rD1 VAL 190 HA 0.07 0.41 0.90 -0.75 4.13 4.76 1i3rD1 VAL 190 HB 0.06 -0.07 0.16 -0.04 2.12 2.22 1i3rD1 VAL 190 HG13 0.08 0.01 -0.10 -0.04 0.97 0.91 1i3rD1 VAL 190 HG23 0.08 0.01 -0.04 -0.04 0.95 0.95 1i3rD1 PRO 191 HA 0.31 -0.02 0.38 -0.51 4.44 4.60 1i3rD1 PRO 191 HB2 0.28 -0.01 -0.01 -0.04 2.28 2.49 1i3rD1 PRO 191 HB3 0.46 0.01 -0.09 -0.04 2.02 2.36 1i3rD1 PRO 191 HG2 -0.03 -0.01 -0.08 -0.04 2.03 1.87 1i3rD1 PRO 191 HG3 -0.22 0.01 -0.20 -0.04 2.03 1.58 1i3rD1 PRO 191 HD2 0.16 0.13 0.20 -0.04 3.68 4.12 1i3rD1 PRO 191 HD3 0.01 0.48 0.07 -0.04 3.65 4.17 1i3rD1 GLN 192 H 0.22 0.16 0.15 -0.55 8.47 8.45 1i3rD1 GLN 192 HA 0.09 0.19 0.88 -0.75 4.36 4.77 1i3rD1 GLN 192 HB2 0.07 -0.01 0.04 -0.04 2.15 2.20 1i3rD1 GLN 192 HB3 0.05 -0.03 0.04 -0.04 2.02 2.04 1i3rD1 GLN 192 HG2 0.06 0.06 -0.15 -0.04 2.40 2.33 1i3rD1 GLN 192 HG3 0.09 0.15 -0.03 -0.04 2.39 2.56 1i3rD1 GLN 192 HE21 0.03 -0.01 0.00 -0.04 6.97 6.94 1i3rD1 GLN 192 HE22 0.05 0.03 0.01 -0.04 7.69 7.74 1i3rD1 SER 193 H 0.05 0.20 0.12 -0.55 8.46 8.29 1i3rD1 SER 193 HA -0.00 0.02 0.36 -0.75 4.49 4.11 1i3rD1 SER 193 HB2 0.02 0.03 0.15 -0.04 3.95 4.10 1i3rD1 SER 193 HB3 0.01 -0.03 0.08 -0.04 3.93 3.95 1i3rD1 GLY 194 H 0.02 -0.01 -0.58 -0.55 8.43 7.31 1i3rD1 GLY 194 HA2 -0.01 0.22 0.88 -0.51 4.01 4.59 1i3rD1 GLY 194 HA3 -0.00 -0.04 0.35 -0.51 4.01 3.81 1i3rD1 GLU 195 H 0.01 0.32 -0.08 -0.55 8.60 8.31 1i3rD1 GLU 195 HA -0.04 0.15 0.91 -0.75 4.29 4.56 1i3rD1 GLU 195 HB2 0.18 -0.00 0.05 -0.04 2.09 2.28 1i3rD1 GLU 195 HB3 -0.20 -0.03 -0.01 -0.04 1.99 1.70 1i3rD1 GLU 195 HG2 -0.03 0.08 -0.01 -0.04 2.34 2.33 1i3rD1 GLU 195 HG3 0.04 -0.05 -0.35 -0.04 2.34 1.94 1i3rD1 VAL 196 H -0.12 0.16 0.17 -0.55 8.24 7.90 1i3rD1 VAL 196 HA 0.08 0.25 0.99 -0.75 4.13 4.70 1i3rD1 VAL 196 HB -0.00 -0.11 0.16 -0.04 2.12 2.12 1i3rD1 VAL 196 HG13 0.06 0.01 -0.18 -0.04 0.97 0.82 1i3rD1 VAL 196 HG23 -0.01 0.02 -0.19 -0.04 0.95 0.72 1i3rD1 TYR 197 H 0.47 0.73 0.32 -0.55 8.29 9.26 1i3rD1 TYR 197 HA 0.28 0.30 1.13 -0.75 4.56 5.51 1i3rD1 TYR 197 HB2 0.55 0.07 0.11 -0.04 3.06 3.75 1i3rD1 TYR 197 HB3 0.41 0.01 -0.01 -0.04 2.98 3.34 1i3rD1 TYR 197 HD2 0.18 0.09 -0.11 -0.04 7.15 7.26 1i3rD1 TYR 197 HE2 0.06 -0.02 -0.15 -0.04 6.85 6.69 1i3rD1 THR 198 H 0.55 0.65 0.38 -0.55 8.28 9.30 1i3rD1 THR 198 HA 0.27 0.34 1.13 -0.75 4.39 5.37 1i3rD1 THR 198 HB 0.05 0.05 -0.14 -0.04 4.32 4.25 1i3rD1 THR 198 HG23 0.10 -0.02 -0.27 -0.04 1.22 0.99 1i3rD1 CYS 199 H -0.05 0.59 0.32 -0.55 8.50 8.81 1i3rD1 CYS 199 HA -0.50 0.28 1.04 -0.75 4.58 4.65 1i3rD1 CYS 199 HB2 -1.06 -0.02 -0.02 -0.04 2.97 1.82 1i3rD1 CYS 199 HB3 -0.35 -0.06 0.10 -0.04 2.97 2.62 1i3rD1 GLN 200 H -0.05 0.56 0.28 -0.55 8.47 8.70 1i3rD1 GLN 200 HA -0.08 0.41 1.10 -0.75 4.36 5.04 1i3rD1 GLN 200 HB2 -0.12 -0.03 -0.12 -0.04 2.15 1.84 1i3rD1 GLN 200 HB3 0.17 -0.06 0.09 -0.04 2.02 2.17 1i3rD1 GLN 200 HG2 -0.02 -0.01 -0.37 -0.04 2.40 1.96 1i3rD1 GLN 200 HG3 -0.07 0.07 -0.17 -0.04 2.39 2.17 1i3rD1 GLN 200 HE21 0.08 -0.01 -0.10 -0.04 6.97 6.90 1i3rD1 GLN 200 HE22 0.06 -0.02 -0.15 -0.04 7.69 7.54 1i3rD1 VAL 201 H -0.08 0.64 0.28 -0.55 8.24 8.52 1i3rD1 VAL 201 HA -0.09 0.35 1.17 -0.75 4.13 4.81 1i3rD1 VAL 201 HB -0.11 -0.04 0.09 -0.04 2.12 2.02 1i3rD1 VAL 201 HG13 -0.18 -0.01 -0.24 -0.04 0.97 0.51 1i3rD1 VAL 201 HG23 -0.16 -0.01 -0.20 -0.04 0.95 0.54 1i3rD1 GLU 202 H -0.06 0.70 0.37 -0.55 8.60 9.06 1i3rD1 GLU 202 HA -0.02 0.12 0.89 -0.75 4.29 4.53 1i3rD1 GLU 202 HB2 -0.03 -0.03 0.13 -0.04 2.09 2.12 1i3rD1 GLU 202 HB3 -0.02 0.04 -0.03 -0.04 1.99 1.94 1i3rD1 GLU 202 HG2 -0.02 0.03 -0.06 -0.04 2.34 2.26 1i3rD1 GLU 202 HG3 -0.01 -0.03 -0.27 -0.04 2.34 1.99 1i3rD1 HIS 203 H 0.03 0.31 0.12 -0.55 8.41 8.33 1i3rD1 HIS 203 HA -0.08 0.25 0.73 -0.75 4.63 4.76 1i3rD1 HIS 203 HB2 -0.19 0.00 -0.30 -0.04 3.26 2.74 1i3rD1 HIS 203 HB3 -0.08 -0.04 -0.01 -0.04 3.20 3.03 1i3rD1 HIS 203 HD2 -0.28 -0.02 -0.10 -0.04 6.97 6.52 1i3rD1 HIS 203 HE1 0.16 0.33 -0.16 -0.04 7.75 8.03 1i3rD1 PRO 204 HA -0.07 0.09 0.36 -0.51 4.44 4.31 1i3rD1 PRO 204 HB2 -0.09 0.09 0.04 -0.04 2.28 2.28 1i3rD1 PRO 204 HB3 -0.13 -0.03 0.12 -0.04 2.02 1.94 1i3rD1 PRO 204 HG2 -0.59 0.10 0.03 -0.04 2.03 1.53 1i3rD1 PRO 204 HG3 -0.32 0.00 0.07 -0.04 2.03 1.74 1i3rD1 PRO 204 HD2 -1.26 0.21 0.24 -0.04 3.68 2.83 1i3rD1 PRO 204 HD3 -0.32 0.10 0.15 -0.04 3.65 3.53 1i3rD1 SER 205 H 0.29 0.02 -0.64 -0.55 8.46 7.58 1i3rD1 SER 205 HA 0.11 0.17 0.60 -0.75 4.49 4.62 1i3rD1 SER 205 HB2 0.17 -0.05 -0.09 -0.04 3.95 3.94 1i3rD1 SER 205 HB3 0.37 0.10 0.00 -0.04 3.93 4.36 1i3rD1 LEU 206 H 0.09 0.76 -0.09 -0.55 8.37 8.58 1i3rD1 LEU 206 HA 0.04 0.10 0.93 -0.75 4.35 4.67 1i3rD1 LEU 206 HB2 0.04 -0.04 0.10 -0.04 1.64 1.70 1i3rD1 LEU 206 HB3 0.02 0.16 -0.02 -0.04 1.64 1.75 1i3rD1 LEU 206 HG 0.07 -0.09 -0.18 -0.04 1.64 1.41 1i3rD1 LEU 206 HD13 -0.01 -0.04 -0.00 -0.04 0.93 0.84 1i3rD1 LEU 206 HD23 0.01 0.03 -0.00 -0.04 0.89 0.89 1i3rD1 THR 207 H 0.02 0.15 0.13 -0.55 8.28 8.02 1i3rD1 THR 207 HA 0.01 0.07 0.34 -0.75 4.39 4.06 1i3rD1 THR 207 HB 0.01 -0.02 0.05 -0.04 4.32 4.32 1i3rD1 THR 207 HG23 0.01 0.01 0.07 -0.04 1.22 1.27 1i3rD1 ASP 208 H 0.00 0.12 -0.15 -0.55 8.40 7.83 1i3rD1 ASP 208 HA -0.01 0.19 0.71 -0.75 4.63 4.77 1i3rD1 ASP 208 HB2 -0.01 -0.04 -0.03 -0.04 2.71 2.59 1i3rD1 ASP 208 HB3 -0.01 0.04 0.02 -0.04 2.70 2.71 1i3rD1 PRO 209 HA -0.02 0.12 0.46 -0.51 4.44 4.50 1i3rD1 PRO 209 HB2 -0.04 -0.02 -0.03 -0.04 2.28 2.14 1i3rD1 PRO 209 HB3 -0.03 0.02 -0.10 -0.04 2.02 1.87 1i3rD1 PRO 209 HG2 -0.02 0.01 0.01 -0.04 2.03 1.99 1i3rD1 PRO 209 HG3 -0.02 0.02 0.02 -0.04 2.03 2.01 1i3rD1 PRO 209 HD2 -0.02 0.08 0.15 -0.04 3.68 3.85 1i3rD1 PRO 209 HD3 -0.01 0.19 0.17 -0.04 3.65 3.95 1i3rD1 VAL 210 H -0.04 0.50 0.36 -0.55 8.24 8.51 1i3rD1 VAL 210 HA -0.03 0.15 0.84 -0.75 4.13 4.34 1i3rD1 VAL 210 HB -0.05 -0.05 0.16 -0.04 2.12 2.14 1i3rD1 VAL 210 HG13 -0.03 -0.01 -0.07 -0.04 0.97 0.82 1i3rD1 VAL 210 HG23 -0.02 0.02 0.05 -0.04 0.95 0.96 1i3rD1 THR 211 H -0.03 0.23 0.20 -0.55 8.28 8.13 1i3rD1 THR 211 HA -0.07 0.46 1.16 -0.75 4.39 5.19 1i3rD1 THR 211 HB -0.06 -0.01 -0.10 -0.04 4.32 4.11 1i3rD1 THR 211 HG23 -0.10 -0.00 -0.33 -0.04 1.22 0.75 1i3rD1 VAL 212 H -0.05 0.51 0.33 -0.55 8.24 8.48 1i3rD1 VAL 212 HA 0.03 0.18 0.95 -0.75 4.13 4.54 1i3rD1 VAL 212 HB -0.03 -0.07 0.02 -0.04 2.12 2.00 1i3rD1 VAL 212 HG13 0.10 -0.01 -0.07 -0.04 0.97 0.95 1i3rD1 VAL 212 HG23 -0.00 0.03 -0.19 -0.04 0.95 0.74 1i3rD1 GLU 213 H 0.09 0.20 0.20 -0.55 8.60 8.54 1i3rD1 GLU 213 HA 0.20 0.28 1.07 -0.75 4.29 5.09 1i3rD1 GLU 213 HB2 0.06 -0.02 -0.05 -0.04 2.09 2.04 1i3rD1 GLU 213 HB3 0.08 -0.01 0.05 -0.04 1.99 2.07 1i3rD1 GLU 213 HG2 0.10 -0.02 -0.09 -0.04 2.34 2.29 1i3rD1 GLU 213 HG3 0.11 0.02 -0.08 -0.04 2.34 2.35 1i3rD1 TRP 214 H 0.39 0.71 0.33 -0.55 7.97 8.86 1i3rD1 TRP 214 HA 0.10 0.11 0.74 -0.75 4.62 4.82 1i3rD1 TRP 214 HB2 0.14 0.05 -0.24 -0.04 3.23 3.14 1i3rD1 TRP 214 HB3 0.22 -0.06 -0.04 -0.04 3.23 3.32 1i3rD1 TRP 214 HD1 0.08 0.09 0.00 -0.04 7.22 7.36 1i3rD1 TRP 214 HE1 0.02 -0.01 0.01 -0.04 10.20 10.18 1i3rD1 TRP 214 HE3 0.13 -0.07 -0.28 -0.04 7.59 7.33 1i3rD1 TRP 214 HZ2 -0.17 -0.00 -0.08 -0.04 7.44 7.14 1i3rD1 TRP 214 HZ3 -0.13 -0.06 -0.21 -0.04 7.13 6.68 1i3rD1 TRP 214 HH2 -0.15 -0.02 -0.16 -0.04 7.19 6.81 1i3rD1 LYS 215 H -0.62 0.25 0.20 -0.55 8.42 7.69 1i3rD1 LYS 215 HA -0.24 0.20 0.96 -0.75 4.32 4.49 1i3rD1 LYS 215 HB2 -0.26 -0.03 0.06 -0.04 1.87 1.60 1i3rD1 LYS 215 HB3 -0.19 0.15 0.15 -0.04 1.79 1.86 1i3rD1 LYS 215 HG2 -0.02 0.05 0.10 -0.04 1.46 1.54 1i3rD1 LYS 215 HG3 -0.04 -0.15 -0.23 -0.04 1.46 1.00 1i3rD1 LYS 215 HD2 -0.08 0.00 -0.03 -0.04 1.69 1.55 1i3rD1 LYS 215 HD3 -0.05 0.05 -0.05 -0.04 1.68 1.59 1i3rD1 LYS 215 HE2 -0.00 -0.05 -0.08 -0.04 2.99 2.82 1i3rD1 LYS 215 HE3 -0.01 -0.03 -0.08 -0.04 2.99 2.83 1i3rD1 ALA 216 H -0.34 0.20 0.04 -0.55 8.40 7.75 1i3rD1 ALA 216 HA -0.67 0.18 0.45 -0.75 4.34 3.55 1i3rD1 ALA 216 HB3 -0.03 0.01 -0.13 -0.04 1.41 1.22