============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 28 rings ring int. center anis. iso. PHE 14 1.000 68.476 28.972 17.670 -99.200 -91.000 TYR 15 0.840 67.176 24.171 18.205 -99.200 -91.000 HIS 24 0.900 65.468 24.187 31.697 -99.200 -91.000 TYR 34 0.840 88.820 24.283 27.911 -99.200 -91.000 TYR 52 0.840 71.534 34.220 25.955 -99.200 -91.000 PHE 54 1.000 75.086 28.370 25.924 -99.200 -91.000 PHE 116 1.000 75.008 5.119 24.904 -99.200 -91.000 PHE 127 1.000 60.596 21.106 10.646 -99.200 -91.000 TRP 139 1.040 73.533 35.855 11.219 -99.200 -91.000 TRP6 139 1.020 74.465 36.521 9.138 -99.200 -91.000 HIS 140 0.900 67.356 32.226 14.663 -99.200 -91.000 TYR 143 0.840 61.765 28.756 7.691 -99.200 -91.000 TYR 151 0.840 63.529 5.065 17.637 -99.200 -91.000 PHE 166 1.000 64.475 23.708 23.042 -99.200 -91.000 TRP 184 1.040 59.133 7.331 7.907 -99.200 -91.000 TRP6 184 1.020 60.368 6.734 5.979 -99.200 -91.000 TRP 189 1.040 60.001 20.551 0.728 -99.200 -91.000 TRP6 189 1.020 62.216 21.326 0.668 -99.200 -91.000 PHE 193 1.000 61.123 20.507 -3.758 -99.200 -91.000 PHE 215 1.000 62.716 13.106 -10.813 -99.200 -91.000 HIS 232 0.900 56.250 5.146 12.343 -99.200 -91.000 TYR 247 0.840 54.097 25.071 -8.022 -99.200 -91.000 TYR 252 0.840 65.231 26.454 1.618 -99.200 -91.000 PHE 260 1.000 77.829 19.610 -5.407 -99.200 -91.000 HIS 288 0.900 59.649 7.678 -10.302 -99.200 -91.000 TYR 293 0.840 71.616 5.491 -2.120 -99.200 -91.000 TRP 308 1.040 97.881 16.191 -6.187 -99.200 -91.000 TRP6 308 1.020 99.229 15.198 -4.515 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3i83A1 LEU 1 HA 0.07 -0.09 0.21 -0.75 4.35 3.78 3i83A1 LEU 1 HB2 0.01 0.01 -0.08 -0.04 1.64 1.54 3i83A1 LEU 1 HB3 0.00 -0.04 -0.12 -0.04 1.64 1.44 3i83A1 LEU 1 HG 0.11 0.05 -0.01 -0.04 1.64 1.76 3i83A1 LEU 1 HD13 -0.11 -0.01 -0.08 -0.04 0.93 0.69 3i83A1 LEU 1 HD23 0.02 -0.01 0.01 -0.04 0.89 0.87 3i83A1 ASN 2 H 0.03 0.07 0.13 -0.55 8.53 8.22 3i83A1 ASN 2 HA 0.04 0.29 0.95 -0.75 4.76 5.29 3i83A1 ASN 2 HB2 0.02 -0.09 0.22 -0.04 2.88 2.99 3i83A1 ASN 2 HB3 0.02 0.05 -0.06 -0.04 2.79 2.76 3i83A1 ASN 2 HD21 0.02 -0.02 -0.03 -0.04 7.03 6.95 3i83A1 ASN 2 HD22 0.02 0.05 -0.14 -0.04 7.74 7.63 3i83A1 ILE 3 H 0.05 0.74 0.29 -0.55 8.25 8.78 3i83A1 ILE 3 HA 0.01 0.19 0.85 -0.75 4.18 4.48 3i83A1 ILE 3 HB 0.05 -0.02 -0.01 -0.04 1.89 1.87 3i83A1 ILE 3 HG12 0.01 0.14 -0.37 -0.04 1.49 1.23 3i83A1 ILE 3 HG13 -0.07 0.02 -0.20 -0.04 1.21 0.92 3i83A1 ILE 3 HG23 0.02 -0.02 -0.20 -0.04 0.93 0.69 3i83A1 ILE 3 HD13 -0.08 -0.01 -0.24 -0.04 0.88 0.51 3i83A1 LEU 4 H 0.02 0.72 0.42 -0.55 8.37 8.99 3i83A1 LEU 4 HA 0.05 0.24 1.02 -0.75 4.35 4.91 3i83A1 LEU 4 HB2 0.02 0.03 -0.01 -0.04 1.64 1.64 3i83A1 LEU 4 HB3 0.01 -0.00 0.22 -0.04 1.64 1.83 3i83A1 LEU 4 HG 0.03 -0.06 -0.41 -0.04 1.64 1.16 3i83A1 LEU 4 HD13 0.04 0.03 -0.24 -0.04 0.93 0.72 3i83A1 LEU 4 HD23 0.01 0.00 -0.06 -0.04 0.89 0.81 3i83A1 VAL 5 H 0.09 0.82 0.34 -0.55 8.24 8.94 3i83A1 VAL 5 HA 0.07 0.12 1.00 -0.75 4.13 4.57 3i83A1 VAL 5 HB 0.15 0.02 0.12 -0.04 2.12 2.36 3i83A1 VAL 5 HG13 0.12 -0.00 -0.27 -0.04 0.97 0.77 3i83A1 VAL 5 HG23 0.14 0.00 -0.09 -0.04 0.95 0.96 3i83A1 ILE 6 H 0.04 0.63 0.33 -0.55 8.25 8.70 3i83A1 ILE 6 HA 0.04 0.05 0.79 -0.75 4.18 4.30 3i83A1 ILE 6 HB 0.02 -0.10 0.27 -0.04 1.89 2.04 3i83A1 ILE 6 HG12 0.01 0.05 -0.09 -0.04 1.49 1.42 3i83A1 ILE 6 HG13 0.00 -0.02 -0.11 -0.04 1.21 1.05 3i83A1 ILE 6 HG23 0.02 -0.02 -0.08 -0.04 0.93 0.82 3i83A1 ILE 6 HD13 0.01 0.03 -0.06 -0.04 0.88 0.83 3i83A1 GLY 7 H 0.05 0.53 0.35 -0.55 8.43 8.82 3i83A1 GLY 7 HA2 0.05 0.00 0.46 -0.51 4.01 4.01 3i83A1 GLY 7 HA3 0.05 -0.01 0.59 -0.51 4.01 4.13 3i83A1 THR 8 H 0.05 0.06 0.14 -0.55 8.28 7.98 3i83A1 THR 8 HA 0.08 0.31 0.75 -0.75 4.39 4.78 3i83A1 THR 8 HB 0.05 0.04 0.13 -0.04 4.32 4.50 3i83A1 THR 8 HG23 0.04 0.02 -0.22 -0.04 1.22 1.01 3i83A1 GLY 9 H 0.06 0.07 -0.13 -0.55 8.43 7.88 3i83A1 GLY 9 HA2 0.06 0.11 0.44 -0.51 4.01 4.11 3i83A1 GLY 9 HA3 0.06 0.00 0.26 -0.51 4.01 3.82 3i83A1 ALA 10 H 0.05 0.15 0.10 -0.55 8.40 8.15 3i83A1 ALA 10 HA 0.10 0.19 0.15 -0.75 4.34 4.03 3i83A1 ALA 10 HB3 0.04 0.01 -0.18 -0.04 1.41 1.24 3i83A1 ILE 11 H 0.06 0.07 -0.15 -0.55 8.25 7.68 3i83A1 ILE 11 HA 0.07 0.12 0.26 -0.75 4.18 3.87 3i83A1 ILE 11 HB 0.08 0.02 0.06 -0.04 1.89 2.01 3i83A1 ILE 11 HG12 0.02 0.02 -0.10 -0.04 1.49 1.39 3i83A1 ILE 11 HG13 0.03 -0.09 0.01 -0.04 1.21 1.12 3i83A1 ILE 11 HG23 0.26 0.03 -0.18 -0.04 0.93 0.99 3i83A1 ILE 11 HD13 0.02 0.04 -0.04 -0.04 0.88 0.86 3i83A1 GLY 12 H 0.11 0.03 -0.25 -0.55 8.43 7.76 3i83A1 GLY 12 HA2 0.15 0.05 0.26 -0.51 4.01 3.96 3i83A1 GLY 12 HA3 0.12 0.09 0.11 -0.51 4.01 3.82 3i83A1 SER 13 H 0.14 0.34 -0.57 -0.55 8.46 7.82 3i83A1 SER 13 HA 0.25 0.06 0.12 -0.75 4.49 4.17 3i83A1 SER 13 HB2 0.16 0.01 -0.07 -0.04 3.95 4.01 3i83A1 SER 13 HB3 0.24 -0.01 -0.15 -0.04 3.93 3.97 3i83A1 PHE 14 H 0.17 0.53 -0.19 -0.55 8.34 8.30 3i83A1 PHE 14 HA -0.11 0.05 0.36 -0.75 4.62 4.17 3i83A1 PHE 14 HB2 -0.16 -0.01 0.02 -0.04 3.15 2.96 3i83A1 PHE 14 HB3 -0.40 0.01 0.10 -0.04 3.06 2.74 3i83A1 PHE 14 HD2 -0.97 -0.03 -0.15 -0.04 7.28 6.10 3i83A1 PHE 14 HE2 -0.57 0.04 -0.10 -0.04 7.38 6.71 3i83A1 PHE 14 HZ -0.60 0.07 -0.09 -0.04 7.32 6.65 3i83A1 TYR 15 H 0.05 0.53 -0.14 -0.55 8.29 8.19 3i83A1 TYR 15 HA -0.13 0.09 0.35 -0.75 4.56 4.11 3i83A1 TYR 15 HB2 0.04 0.02 -0.04 -0.04 3.06 3.04 3i83A1 TYR 15 HB3 0.06 -0.01 -0.11 -0.04 2.98 2.87 3i83A1 TYR 15 HD2 -0.22 0.03 -0.12 -0.04 7.15 6.79 3i83A1 TYR 15 HE2 -0.06 0.04 -0.13 -0.04 6.85 6.66 3i83A1 GLY 16 H 0.08 0.62 -0.14 -0.55 8.43 8.45 3i83A1 GLY 16 HA2 -0.01 -0.03 0.37 -0.51 4.01 3.83 3i83A1 GLY 16 HA3 -0.03 0.10 0.20 -0.51 4.01 3.77 3i83A1 ALA 17 H -0.46 0.55 -0.34 -0.55 8.40 7.60 3i83A1 ALA 17 HA -1.28 -0.01 0.31 -0.75 4.34 2.60 3i83A1 ALA 17 HB3 -0.33 0.04 0.04 -0.04 1.41 1.12 3i83A1 LEU 18 H -0.39 0.41 -0.20 -0.55 8.37 7.64 3i83A1 LEU 18 HA -0.34 0.08 0.48 -0.75 4.35 3.81 3i83A1 LEU 18 HB2 0.11 0.07 0.04 -0.04 1.64 1.82 3i83A1 LEU 18 HB3 -0.02 -0.01 -0.03 -0.04 1.64 1.54 3i83A1 LEU 18 HG -0.78 0.26 0.03 -0.04 1.64 1.10 3i83A1 LEU 18 HD13 -0.15 -0.03 -0.12 -0.04 0.93 0.59 3i83A1 LEU 18 HD23 -0.47 0.00 -0.06 -0.04 0.89 0.32 3i83A1 LEU 19 H -0.16 0.40 -0.39 -0.55 8.37 7.67 3i83A1 LEU 19 HA -0.17 0.03 0.34 -0.75 4.35 3.79 3i83A1 LEU 19 HB2 -0.10 0.15 0.08 -0.04 1.64 1.73 3i83A1 LEU 19 HB3 -0.14 -0.06 -0.09 -0.04 1.64 1.30 3i83A1 LEU 19 HG -0.15 0.22 -0.06 -0.04 1.64 1.61 3i83A1 LEU 19 HD13 -0.06 -0.05 -0.17 -0.04 0.93 0.61 3i83A1 LEU 19 HD23 -0.86 -0.01 -0.12 -0.04 0.89 -0.14 3i83A1 ALA 20 H -0.20 0.48 -0.11 -0.55 8.40 8.03 3i83A1 ALA 20 HA 0.06 0.22 0.50 -0.75 4.34 4.36 3i83A1 ALA 20 HB3 0.10 -0.00 0.07 -0.04 1.41 1.54 3i83A1 LYS 21 H -0.24 0.64 -0.10 -0.55 8.42 8.17 3i83A1 LYS 21 HA -0.05 -0.01 0.40 -0.75 4.32 3.91 3i83A1 LYS 21 HB2 -0.30 0.14 0.16 -0.04 1.87 1.83 3i83A1 LYS 21 HB3 -0.20 -0.02 -0.06 -0.04 1.79 1.47 3i83A1 LYS 21 HG2 -0.58 -0.06 0.04 -0.04 1.46 0.83 3i83A1 LYS 21 HG3 -1.32 0.03 0.01 -0.04 1.46 0.14 3i83A1 LYS 21 HD2 -0.39 0.02 0.01 -0.04 1.69 1.28 3i83A1 LYS 21 HD3 -0.31 0.01 0.00 -0.04 1.68 1.35 3i83A1 LYS 21 HE2 -0.68 -0.02 -0.07 -0.04 2.99 2.18 3i83A1 LYS 21 HE3 -1.14 -0.07 -0.14 -0.04 2.99 1.59 3i83A1 THR 22 H -0.08 0.31 -0.47 -0.55 8.28 7.50 3i83A1 THR 22 HA -0.06 0.10 0.55 -0.75 4.39 4.22 3i83A1 THR 22 HB -0.02 -0.10 0.19 -0.04 4.32 4.34 3i83A1 THR 22 HG23 -0.07 0.05 -0.07 -0.04 1.22 1.09 3i83A1 GLY 23 H -0.05 0.46 -0.58 -0.55 8.43 7.71 3i83A1 GLY 23 HA2 -0.07 0.00 0.27 -0.51 4.01 3.70 3i83A1 GLY 23 HA3 -0.16 0.00 0.36 -0.51 4.01 3.70 3i83A1 HIS 24 H -0.04 0.44 -0.10 -0.55 8.41 8.16 3i83A1 HIS 24 HA -0.02 0.16 0.67 -0.75 4.63 4.68 3i83A1 HIS 24 HB2 -0.07 -0.06 -0.18 -0.04 3.26 2.91 3i83A1 HIS 24 HB3 -0.04 0.06 0.02 -0.04 3.20 3.19 3i83A1 HIS 24 HD2 -0.14 0.09 -0.06 -0.04 6.97 6.82 3i83A1 HIS 24 HE1 -0.07 -0.10 -0.06 -0.04 7.75 7.48 3i83A1 CYS 25 H 0.09 0.58 0.24 -0.55 8.50 8.86 3i83A1 CYS 25 HA 0.06 0.13 0.70 -0.75 4.58 4.72 3i83A1 CYS 25 HB2 0.03 0.06 0.06 -0.04 2.97 3.09 3i83A1 CYS 25 HB3 0.05 -0.05 0.24 -0.04 2.97 3.17 3i83A1 VAL 26 H 0.14 0.27 0.17 -0.55 8.24 8.26 3i83A1 VAL 26 HA 0.11 0.24 0.89 -0.75 4.13 4.61 3i83A1 VAL 26 HB 0.35 -0.01 0.05 -0.04 2.12 2.47 3i83A1 VAL 26 HG13 0.24 -0.02 -0.20 -0.04 0.97 0.94 3i83A1 VAL 26 HG23 0.07 0.06 -0.35 -0.04 0.95 0.68 3i83A1 SER 27 H 0.09 0.83 0.48 -0.55 8.46 9.31 3i83A1 SER 27 HA 0.04 0.13 1.01 -0.75 4.49 4.91 3i83A1 SER 27 HB2 0.04 0.05 0.11 -0.04 3.95 4.11 3i83A1 SER 27 HB3 0.03 -0.00 0.04 -0.04 3.93 3.96 3i83A1 VAL 28 H 0.01 0.62 0.34 -0.55 8.24 8.66 3i83A1 VAL 28 HA 0.06 0.25 1.06 -0.75 4.13 4.74 3i83A1 VAL 28 HB -0.05 -0.01 0.03 -0.04 2.12 2.05 3i83A1 VAL 28 HG13 0.04 -0.01 -0.35 -0.04 0.97 0.61 3i83A1 VAL 28 HG23 0.03 -0.00 -0.27 -0.04 0.95 0.67 3i83A1 VAL 29 H 0.05 0.59 0.27 -0.55 8.24 8.60 3i83A1 VAL 29 HA 0.06 0.27 0.81 -0.75 4.13 4.52 3i83A1 VAL 29 HB 0.04 -0.16 0.21 -0.04 2.12 2.18 3i83A1 VAL 29 HG13 0.03 -0.03 -0.31 -0.04 0.97 0.62 3i83A1 VAL 29 HG23 0.03 0.02 -0.14 -0.04 0.95 0.82 3i83A1 SER 30 H 0.11 0.79 0.17 -0.55 8.46 8.99 3i83A1 SER 30 HA 0.06 -0.02 0.85 -0.75 4.49 4.63 3i83A1 SER 30 HB2 0.07 -0.19 -0.29 -0.04 3.95 3.50 3i83A1 SER 30 HB3 0.05 0.09 -0.33 -0.04 3.93 3.69 3i83A1 ARG 31 H 0.05 -0.01 0.09 -0.55 8.46 8.04 3i83A1 ARG 31 HA 0.02 0.26 0.77 -0.75 4.34 4.64 3i83A1 SER 32 H 0.04 0.04 0.16 -0.55 8.46 8.15 3i83A1 SER 32 HA 0.03 0.15 0.25 -0.75 4.49 4.17 3i83A1 SER 32 HB2 0.03 -0.03 0.11 -0.04 3.95 4.03 3i83A1 SER 32 HB3 0.03 0.11 0.08 -0.04 3.93 4.10 3i83A1 ASP 33 H 0.05 -0.00 -0.13 -0.55 8.40 7.77 3i83A1 ASP 33 HA 0.04 0.20 0.36 -0.75 4.63 4.47 3i83A1 ASP 33 HB2 0.03 0.04 -0.00 -0.04 2.71 2.73 3i83A1 ASP 33 HB3 0.01 0.04 0.11 -0.04 2.70 2.82 3i83A1 TYR 34 H 0.16 0.43 -0.63 -0.55 8.29 7.71 3i83A1 TYR 34 HA -0.01 0.02 0.08 -0.75 4.56 3.90 3i83A1 TYR 34 HB2 -0.00 0.23 -0.06 -0.04 3.06 3.18 3i83A1 TYR 34 HB3 -0.00 0.00 0.05 -0.04 2.98 2.99 3i83A1 TYR 34 HD2 -0.01 0.01 -0.20 -0.04 7.15 6.91 3i83A1 TYR 34 HE2 -0.01 0.04 -0.13 -0.04 6.85 6.70 3i83A1 GLU 35 H 0.10 0.16 -0.11 -0.55 8.60 8.21 3i83A1 GLU 35 HA -0.20 0.11 0.19 -0.75 4.29 3.64 3i83A1 GLU 35 HB2 0.02 -0.00 0.04 -0.04 2.09 2.10 3i83A1 GLU 35 HB3 0.00 0.06 0.02 -0.04 1.99 2.03 3i83A1 GLU 35 HG2 0.18 -0.06 0.07 -0.04 2.34 2.49 3i83A1 GLU 35 HG3 0.08 0.04 0.03 -0.04 2.34 2.45 3i83A1 THR 36 H -0.03 0.06 -0.25 -0.55 8.28 7.51 3i83A1 THR 36 HA -0.05 0.11 0.38 -0.75 4.39 4.08 3i83A1 THR 36 HB -0.02 -0.04 0.03 -0.04 4.32 4.24 3i83A1 THR 36 HG23 -0.01 0.01 -0.14 -0.04 1.22 1.03 3i83A1 VAL 37 H -0.09 0.43 -0.17 -0.55 8.24 7.85 3i83A1 VAL 37 HA -0.09 0.30 0.49 -0.75 4.13 4.07 3i83A1 VAL 37 HB -0.09 0.02 0.00 -0.04 2.12 2.01 3i83A1 VAL 37 HG13 -0.14 -0.00 -0.23 -0.04 0.97 0.57 3i83A1 VAL 37 HG23 -0.03 -0.01 -0.05 -0.04 0.95 0.82 3i83A1 LYS 38 H -0.29 0.59 -0.07 -0.55 8.42 8.10 3i83A1 LYS 38 HA -0.21 0.04 0.39 -0.75 4.32 3.79 3i83A1 LYS 38 HB2 -0.67 -0.06 0.07 -0.04 1.87 1.17 3i83A1 LYS 38 HB3 -0.47 0.03 0.11 -0.04 1.79 1.41 3i83A1 LYS 38 HG2 -0.18 0.02 -0.16 -0.04 1.46 1.09 3i83A1 LYS 38 HG3 -0.18 -0.01 0.07 -0.04 1.46 1.30 3i83A1 LYS 38 HD2 -0.34 0.06 0.02 -0.04 1.69 1.39 3i83A1 LYS 38 HD3 -0.29 -0.06 -0.02 -0.04 1.68 1.26 3i83A1 LYS 38 HE2 -0.03 -0.00 -0.00 -0.04 2.99 2.91 3i83A1 LYS 38 HE3 -0.03 0.01 0.05 -0.04 2.99 2.98 3i83A1 ALA 39 H -0.15 0.31 -0.28 -0.55 8.40 7.73 3i83A1 ALA 39 HA -0.09 0.06 0.40 -0.75 4.34 3.96 3i83A1 ALA 39 HB3 -0.07 -0.03 0.07 -0.04 1.41 1.34 3i83A1 LYS 40 H -0.09 0.39 -0.04 -0.55 8.42 8.12 3i83A1 LYS 40 HA -0.06 0.16 0.88 -0.75 4.32 4.55 3i83A1 LYS 40 HB2 -0.05 0.09 0.09 -0.04 1.87 1.96 3i83A1 LYS 40 HB3 -0.05 -0.05 0.05 -0.04 1.79 1.71 3i83A1 LYS 40 HG2 -0.04 0.05 -0.05 -0.04 1.46 1.38 3i83A1 LYS 40 HG3 -0.04 -0.07 -0.30 -0.04 1.46 1.00 3i83A1 LYS 40 HD2 -0.03 -0.04 -0.04 -0.04 1.69 1.54 3i83A1 LYS 40 HD3 -0.03 -0.01 -0.02 -0.04 1.68 1.58 3i83A1 LYS 40 HE2 -0.03 0.01 -0.05 -0.04 2.99 2.88 3i83A1 LYS 40 HE3 -0.02 -0.05 -0.03 -0.04 2.99 2.84 3i83A1 GLY 41 H -0.11 0.24 0.08 -0.55 8.43 8.10 3i83A1 GLY 41 HA2 -0.18 0.09 0.44 -0.51 4.01 3.85 3i83A1 GLY 41 HA3 -0.12 0.12 0.53 -0.51 4.01 4.02 3i83A1 ILE 42 H -0.07 0.81 0.36 -0.55 8.25 8.79 3i83A1 ILE 42 HA 0.02 0.19 0.96 -0.75 4.18 4.60 3i83A1 ILE 42 HB 0.24 -0.01 0.10 -0.04 1.89 2.18 3i83A1 ILE 42 HG12 -0.00 -0.05 -0.12 -0.04 1.49 1.28 3i83A1 ILE 42 HG13 -0.14 0.03 -0.30 -0.04 1.21 0.76 3i83A1 ILE 42 HG23 0.16 -0.05 -0.27 -0.04 0.93 0.73 3i83A1 ILE 42 HD13 0.05 -0.02 -0.10 -0.04 0.88 0.76 3i83A1 ARG 43 H 0.05 0.80 0.32 -0.55 8.46 9.07 3i83A1 ARG 43 HA 0.04 0.18 0.90 -0.75 4.34 4.70 3i83A1 ARG 43 HB2 -0.00 0.06 0.06 -0.04 1.90 1.97 3i83A1 ARG 43 HB3 0.02 0.01 0.26 -0.04 1.80 2.05 3i83A1 ARG 43 HG2 -0.00 -0.08 -0.09 -0.04 1.67 1.45 3i83A1 ARG 43 HG3 0.03 0.03 -0.27 -0.04 1.67 1.43 3i83A1 ARG 43 HD2 -0.02 0.04 -0.05 -0.04 3.22 3.14 3i83A1 ARG 43 HD3 -0.02 -0.05 -0.09 -0.04 3.22 3.02 3i83A1 ILE 44 H 0.14 1.07 0.45 -0.55 8.25 9.36 3i83A1 ILE 44 HA 0.18 0.18 1.01 -0.75 4.18 4.79 3i83A1 ILE 44 HB 0.23 0.01 0.20 -0.04 1.89 2.29 3i83A1 ILE 44 HG12 0.26 0.13 -0.07 -0.04 1.49 1.77 3i83A1 ILE 44 HG13 0.15 0.03 -0.09 -0.04 1.21 1.26 3i83A1 ILE 44 HG23 0.26 -0.02 -0.22 -0.04 0.93 0.91 3i83A1 ILE 44 HD13 0.21 -0.02 -0.36 -0.04 0.88 0.67 3i83A1 ARG 45 H 0.16 0.74 0.39 -0.55 8.46 9.20 3i83A1 ARG 45 HA 0.09 0.04 0.78 -0.75 4.34 4.49 3i83A1 ARG 45 HB2 -0.08 0.03 0.06 -0.04 1.90 1.87 3i83A1 ARG 45 HB3 -0.02 0.02 0.23 -0.04 1.80 2.00 3i83A1 ARG 45 HG2 -0.02 -0.04 -0.24 -0.04 1.67 1.33 3i83A1 ARG 45 HG3 -0.11 0.00 -0.03 -0.04 1.67 1.49 3i83A1 ARG 45 HD2 -0.48 0.03 -0.03 -0.04 3.22 2.69 3i83A1 ARG 45 HD3 -1.35 -0.03 -0.04 -0.04 3.22 1.76 3i83A1 SER 46 H 0.15 0.20 -0.03 -0.55 8.46 8.23 3i83A1 SER 46 HA 0.26 0.23 0.66 -0.75 4.49 4.88 3i83A1 SER 46 HB2 0.41 0.09 -0.19 -0.04 3.95 4.22 3i83A1 SER 46 HB3 0.23 0.23 -0.12 -0.04 3.93 4.24 3i83A1 ALA 47 H 0.14 0.27 0.11 -0.55 8.40 8.38 3i83A1 ALA 47 HA 0.07 0.08 0.51 -0.75 4.34 4.24 3i83A1 ALA 47 HB3 0.06 0.02 0.09 -0.04 1.41 1.54 3i83A1 THR 48 H 0.05 0.04 -0.20 -0.55 8.28 7.62 3i83A1 THR 48 HA 0.03 0.18 0.57 -0.75 4.39 4.42 3i83A1 THR 48 HB 0.04 0.07 0.03 -0.04 4.32 4.42 3i83A1 THR 48 HG23 -0.05 -0.02 -0.04 -0.04 1.22 1.07 3i83A1 LEU 49 H 0.15 -0.08 -0.18 -0.55 8.37 7.72 3i83A1 LEU 49 HA 0.07 0.24 0.85 -0.75 4.35 4.76 3i83A1 LEU 49 HB2 0.18 -0.08 -0.02 -0.04 1.64 1.68 3i83A1 LEU 49 HB3 0.05 0.11 0.04 -0.04 1.64 1.80 3i83A1 LEU 49 HG 0.24 -0.17 -0.16 -0.04 1.64 1.52 3i83A1 LEU 49 HD13 0.07 -0.01 -0.09 -0.04 0.93 0.86 3i83A1 LEU 49 HD23 0.07 0.08 -0.05 -0.04 0.89 0.95 3i83A1 GLY 50 H 0.10 0.18 -0.14 -0.55 8.43 8.02 3i83A1 GLY 50 HA2 0.07 -0.08 0.41 -0.51 4.01 3.89 3i83A1 GLY 50 HA3 0.07 0.17 0.69 -0.51 4.01 4.43 3i83A1 ASP 51 H 0.07 0.03 0.17 -0.55 8.40 8.12 3i83A1 ASP 51 HA 0.12 0.12 0.64 -0.75 4.63 4.77 3i83A1 ASP 51 HB2 0.04 -0.01 0.09 -0.04 2.71 2.79 3i83A1 ASP 51 HB3 0.05 0.04 0.02 -0.04 2.70 2.76 3i83A1 TYR 52 H 0.17 0.68 0.41 -0.55 8.29 9.00 3i83A1 TYR 52 HA 0.03 0.14 0.89 -0.75 4.56 4.87 3i83A1 TYR 52 HB2 0.01 0.17 -0.18 -0.04 3.06 3.02 3i83A1 TYR 52 HB3 0.02 -0.10 0.05 -0.04 2.98 2.91 3i83A1 TYR 52 HD2 0.01 -0.03 -0.11 -0.04 7.15 6.98 3i83A1 TYR 52 HE2 0.02 -0.06 -0.05 -0.04 6.85 6.72 3i83A1 THR 53 H -0.43 0.21 0.13 -0.55 8.28 7.64 3i83A1 THR 53 HA -0.10 0.17 1.01 -0.75 4.39 4.71 3i83A1 THR 53 HB -0.21 -0.01 0.13 -0.04 4.32 4.19 3i83A1 THR 53 HG23 -0.10 0.01 -0.21 -0.04 1.22 0.88 3i83A1 PHE 54 H 0.09 0.94 0.31 -0.55 8.34 9.13 3i83A1 PHE 54 HA -0.01 0.09 0.55 -0.75 4.62 4.50 3i83A1 PHE 54 HB2 0.28 -0.01 0.01 -0.04 3.15 3.39 3i83A1 PHE 54 HB3 0.07 0.04 0.24 -0.04 3.06 3.36 3i83A1 PHE 54 HD2 0.11 0.02 -0.09 -0.04 7.28 7.27 3i83A1 PHE 54 HE2 0.06 -0.00 -0.16 -0.04 7.38 7.23 3i83A1 PHE 54 HZ 0.05 -0.03 -0.28 -0.04 7.32 7.02 3i83A1 ARG 55 H 0.11 0.27 0.11 -0.55 8.46 8.39 3i83A1 ARG 55 HA -0.19 0.15 0.82 -0.75 4.34 4.36 3i83A1 PRO 56 HA -0.06 0.14 0.43 -0.51 4.44 4.43 3i83A1 PRO 56 HB2 -0.16 -0.02 -0.22 -0.04 2.28 1.84 3i83A1 PRO 56 HB3 -0.15 -0.02 0.08 -0.04 2.02 1.89 3i83A1 PRO 56 HG2 -0.36 -0.05 -0.08 -0.04 2.03 1.50 3i83A1 PRO 56 HG3 -1.09 -0.01 -0.12 -0.04 2.03 0.77 3i83A1 PRO 56 HD2 -0.29 0.17 0.09 -0.04 3.68 3.61 3i83A1 PRO 56 HD3 -0.62 0.25 -0.02 -0.04 3.65 3.23 3i83A1 ALA 57 H 0.06 0.65 0.29 -0.55 8.40 8.84 3i83A1 ALA 57 HA 0.01 0.10 0.45 -0.75 4.34 4.14 3i83A1 ALA 57 HB3 0.04 -0.04 -0.05 -0.04 1.41 1.32 3i83A1 ALA 58 H 0.00 0.15 -0.02 -0.55 8.40 7.99 3i83A1 ALA 58 HA -0.01 0.20 0.48 -0.75 4.34 4.25 3i83A1 ALA 58 HB3 0.02 0.00 -0.05 -0.04 1.41 1.33 3i83A1 VAL 59 H -0.02 0.29 0.09 -0.55 8.24 8.04 3i83A1 VAL 59 HA 0.00 0.26 0.88 -0.75 4.13 4.51 3i83A1 VAL 59 HB -0.16 -0.00 0.09 -0.04 2.12 2.01 3i83A1 VAL 59 HG13 -0.06 -0.02 -0.18 -0.04 0.97 0.67 3i83A1 VAL 59 HG23 -0.14 0.03 -0.27 -0.04 0.95 0.53 3i83A1 VAL 60 H 0.09 0.69 0.31 -0.55 8.24 8.78 3i83A1 VAL 60 HA 0.23 0.22 1.01 -0.75 4.13 4.83 3i83A1 VAL 60 HB 0.04 -0.09 0.05 -0.04 2.12 2.08 3i83A1 VAL 60 HG13 0.05 0.01 -0.31 -0.04 0.97 0.69 3i83A1 VAL 60 HG23 0.04 -0.01 -0.29 -0.04 0.95 0.66 3i83A1 ARG 61 H -0.05 0.19 0.18 -0.55 8.46 8.22 3i83A1 ARG 61 HA -0.06 0.32 0.73 -0.75 4.34 4.58 3i83A1 ARG 61 HB2 -0.24 -0.01 0.16 -0.04 1.90 1.77 3i83A1 ARG 61 HB3 -0.15 -0.01 0.01 -0.04 1.80 1.61 3i83A1 ARG 61 HG2 -0.30 0.04 0.15 -0.04 1.67 1.52 3i83A1 ARG 61 HG3 -1.13 -0.01 0.07 -0.04 1.67 0.57 3i83A1 ARG 61 HD2 -0.34 0.00 0.04 -0.04 3.22 2.89 3i83A1 ARG 61 HD3 -0.25 -0.01 0.04 -0.04 3.22 2.97 3i83A1 SER 62 H -0.01 0.18 -0.07 -0.55 8.46 8.02 3i83A1 SER 62 HA 0.00 0.18 0.72 -0.75 4.49 4.63 3i83A1 ALA 63 H 0.01 0.20 0.05 -0.55 8.40 8.12 3i83A1 ALA 63 HA 0.02 0.08 0.36 -0.75 4.34 4.05 3i83A1 ALA 63 HB3 0.01 0.03 -0.12 -0.04 1.41 1.30 3i83A1 ALA 64 H 0.01 -0.01 -0.21 -0.55 8.40 7.64 3i83A1 ALA 64 HA 0.01 0.15 0.39 -0.75 4.34 4.14 3i83A1 ALA 64 HB3 0.00 -0.01 0.00 -0.04 1.41 1.36 3i83A1 GLU 65 H 0.01 0.21 -0.53 -0.55 8.60 7.75 3i83A1 GLU 65 HA 0.01 0.09 0.26 -0.75 4.29 3.89 3i83A1 GLU 65 HB2 0.02 0.06 0.05 -0.04 2.09 2.18 3i83A1 GLU 65 HB3 0.01 0.00 0.10 -0.04 1.99 2.06 3i83A1 GLU 65 HG2 -0.01 0.05 -0.00 -0.04 2.34 2.34 3i83A1 GLU 65 HG3 -0.01 -0.10 -0.03 -0.04 2.34 2.16 3i83A1 LEU 66 H 0.02 0.45 -0.46 -0.55 8.37 7.83 3i83A1 LEU 66 HA 0.02 -0.04 0.36 -0.75 4.35 3.93 3i83A1 LEU 66 HB2 0.02 0.19 -0.04 -0.04 1.64 1.77 3i83A1 LEU 66 HB3 0.02 0.04 -0.18 -0.04 1.64 1.47 3i83A1 LEU 66 HG 0.02 -0.05 -0.02 -0.04 1.64 1.55 3i83A1 LEU 66 HD13 0.02 0.02 -0.07 -0.04 0.93 0.86 3i83A1 LEU 66 HD23 0.03 -0.02 -0.11 -0.04 0.89 0.74 3i83A1 GLU 67 H 0.02 0.01 0.10 -0.55 8.60 8.17 3i83A1 GLU 67 HA 0.01 0.22 0.83 -0.75 4.29 4.60 3i83A1 THR 68 H 0.01 0.05 0.10 -0.55 8.28 7.89 3i83A1 THR 68 HA 0.01 0.10 0.68 -0.75 4.39 4.43 3i83A1 LYS 69 H 0.01 0.09 0.07 -0.55 8.42 8.03 3i83A1 LYS 69 HA 0.01 0.17 0.44 -0.75 4.32 4.19 3i83A1 LYS 69 HB2 0.01 -0.01 -0.01 -0.04 1.87 1.82 3i83A1 LYS 69 HB3 0.01 -0.03 -0.08 -0.04 1.79 1.65 3i83A1 LYS 69 HG2 0.00 0.04 -0.09 -0.04 1.46 1.38 3i83A1 LYS 69 HG3 0.01 0.04 -0.13 -0.04 1.46 1.34 3i83A1 LYS 69 HD2 0.01 0.02 -0.13 -0.04 1.69 1.54 3i83A1 LYS 69 HD3 0.01 -0.10 -0.17 -0.04 1.68 1.38 3i83A1 LYS 69 HE2 0.01 -0.14 -0.52 -0.04 2.99 2.30 3i83A1 LYS 69 HE3 0.01 0.09 -0.16 -0.04 2.99 2.89 3i83A1 PRO 70 HA 0.01 0.08 0.32 -0.51 4.44 4.34 3i83A1 PRO 70 HB2 -0.01 -0.03 -0.33 -0.04 2.28 1.87 3i83A1 PRO 70 HB3 0.01 -0.01 -0.09 -0.04 2.02 1.88 3i83A1 PRO 70 HG2 -0.01 0.20 0.01 -0.04 2.03 2.19 3i83A1 PRO 70 HG3 0.01 -0.01 -0.01 -0.04 2.03 1.97 3i83A1 PRO 70 HD2 -0.01 0.04 0.03 -0.04 3.68 3.71 3i83A1 PRO 70 HD3 0.01 0.12 0.10 -0.04 3.65 3.83 3i83A1 ASP 71 H 0.01 0.37 0.33 -0.55 8.40 8.56 3i83A1 ASP 71 HA -0.00 0.09 0.66 -0.75 4.63 4.62 3i83A1 ASP 71 HB2 0.00 0.07 0.19 -0.04 2.71 2.92 3i83A1 ASP 71 HB3 -0.00 -0.05 0.07 -0.04 2.70 2.68 3i83A1 CYS 72 H -0.01 0.45 0.20 -0.55 8.50 8.59 3i83A1 CYS 72 HA -0.03 0.36 0.94 -0.75 4.58 5.10 3i83A1 CYS 72 HB2 -0.03 -0.05 0.00 -0.04 2.97 2.86 3i83A1 CYS 72 HB3 -0.02 0.00 -0.07 -0.04 2.97 2.84 3i83A1 THR 73 H -0.04 0.63 0.25 -0.55 8.28 8.57 3i83A1 THR 73 HA -0.01 0.22 1.05 -0.75 4.39 4.90 3i83A1 THR 73 HB -0.07 -0.04 0.10 -0.04 4.32 4.27 3i83A1 THR 73 HG23 -0.03 -0.02 -0.16 -0.04 1.22 0.96 3i83A1 LEU 74 H 0.02 0.77 0.33 -0.55 8.37 8.94 3i83A1 LEU 74 HA 0.00 0.21 0.73 -0.75 4.35 4.54 3i83A1 LEU 74 HB2 0.05 0.08 0.03 -0.04 1.64 1.75 3i83A1 LEU 74 HB3 0.06 -0.11 0.06 -0.04 1.64 1.61 3i83A1 LEU 74 HG 0.03 0.03 -0.11 -0.04 1.64 1.55 3i83A1 LEU 74 HD13 0.04 0.00 -0.23 -0.04 0.93 0.70 3i83A1 LEU 74 HD23 0.12 -0.01 -0.17 -0.04 0.89 0.79 3i83A1 LEU 75 H -0.01 0.80 0.37 -0.55 8.37 8.98 3i83A1 LEU 75 HA 0.01 0.11 1.03 -0.75 4.35 4.75 3i83A1 LEU 75 HB2 -0.02 0.07 -0.09 -0.04 1.64 1.56 3i83A1 LEU 75 HB3 -0.02 0.03 0.13 -0.04 1.64 1.73 3i83A1 LEU 75 HG -0.01 -0.08 -0.24 -0.04 1.64 1.27 3i83A1 LEU 75 HD13 0.01 -0.00 0.04 -0.04 0.93 0.94 3i83A1 LEU 75 HD23 -0.01 0.00 -0.08 -0.04 0.89 0.77 3i83A1 CYS 76 H 0.03 0.17 0.16 -0.55 8.50 8.30 3i83A1 CYS 76 HA -0.00 0.42 0.87 -0.75 4.58 5.12 3i83A1 CYS 76 HB2 0.06 -0.17 0.01 -0.04 2.97 2.83 3i83A1 CYS 76 HB3 0.05 0.03 0.10 -0.04 2.97 3.11 3i83A1 ILE 77 H 0.01 0.06 -0.03 -0.55 8.25 7.74 3i83A1 ILE 77 HA 0.01 -0.02 0.39 -0.75 4.18 3.81 3i83A1 ILE 77 HB 0.01 0.08 0.07 -0.04 1.89 2.01 3i83A1 ILE 77 HG12 0.00 -0.05 -0.04 -0.04 1.49 1.37 3i83A1 ILE 77 HG13 -0.00 -0.01 -0.24 -0.04 1.21 0.92 3i83A1 ILE 77 HG23 0.02 -0.01 0.06 -0.04 0.93 0.96 3i83A1 ILE 77 HD13 0.01 0.00 -0.11 -0.04 0.88 0.73 3i83A1 LYS 78 H 0.00 0.08 0.18 -0.55 8.42 8.13 3i83A1 LYS 78 HA -0.01 0.05 0.55 -0.75 4.32 4.15 3i83A1 LYS 78 HB2 0.00 0.02 0.10 -0.04 1.87 1.94 3i83A1 LYS 78 HB3 -0.00 0.00 -0.12 -0.04 1.79 1.63 3i83A1 LYS 78 HG2 -0.01 -0.03 0.05 -0.04 1.46 1.43 3i83A1 LYS 78 HG3 0.00 -0.02 0.09 -0.04 1.46 1.49 3i83A1 LYS 78 HD2 0.01 -0.01 0.03 -0.04 1.69 1.68 3i83A1 LYS 78 HD3 0.01 0.01 0.04 -0.04 1.68 1.70 3i83A1 LYS 78 HE2 0.01 -0.03 -0.10 -0.04 2.99 2.83 3i83A1 LYS 78 HE3 0.01 -0.12 -0.03 -0.04 2.99 2.81 3i83A1 VAL 79 H -0.03 0.16 0.12 -0.55 8.24 7.94 3i83A1 VAL 79 HA -0.01 0.10 0.59 -0.75 4.13 4.05 3i83A1 VAL 79 HB -0.04 -0.04 0.19 -0.04 2.12 2.19 3i83A1 VAL 79 HG13 -0.03 -0.01 -0.09 -0.04 0.97 0.79 3i83A1 VAL 79 HG23 -0.04 0.02 -0.02 -0.04 0.95 0.87 3i83A1 VAL 80 H -0.00 0.39 0.13 -0.55 8.24 8.21 3i83A1 VAL 80 HA 0.00 0.10 0.76 -0.75 4.13 4.24 3i83A1 VAL 80 HB 0.01 -0.02 0.06 -0.04 2.12 2.12 3i83A1 VAL 80 HG13 0.00 -0.02 -0.42 -0.04 0.97 0.49 3i83A1 VAL 80 HG23 0.00 0.08 -0.19 -0.04 0.95 0.80 3i83A1 GLU 81 H 0.01 0.13 0.12 -0.55 8.60 8.31 3i83A1 GLU 81 HA 0.00 -0.03 0.32 -0.75 4.29 3.83 3i83A1 GLU 81 HB2 0.01 -0.02 0.17 -0.04 2.09 2.21 3i83A1 GLU 81 HB3 0.00 0.09 0.06 -0.04 1.99 2.10 3i83A1 GLU 81 HG2 0.00 0.02 0.02 -0.04 2.34 2.34 3i83A1 GLU 81 HG3 0.01 -0.03 0.06 -0.04 2.34 2.34 3i83A1 GLY 82 H 0.00 0.07 0.20 -0.55 8.43 8.16 3i83A1 GLY 82 HA2 0.00 -0.00 0.34 -0.51 4.01 3.84 3i83A1 GLY 82 HA3 0.00 0.17 0.48 -0.51 4.01 4.15 3i83A1 ALA 83 H 0.00 0.47 -0.18 -0.55 8.40 8.14 3i83A1 ALA 83 HA 0.01 0.10 0.44 -0.75 4.34 4.14 3i83A1 ALA 83 HB3 0.00 -0.03 0.10 -0.04 1.41 1.43 3i83A1 ASP 84 H 0.01 0.02 -0.16 -0.55 8.40 7.72 3i83A1 ASP 84 HA 0.01 -0.04 0.28 -0.75 4.63 4.13 3i83A1 ASP 84 HB2 0.01 0.04 -0.13 -0.04 2.71 2.59 3i83A1 ASP 84 HB3 0.01 0.23 -0.10 -0.04 2.70 2.80 3i83A1 ARG 85 H 0.01 0.08 -0.15 -0.55 8.46 7.85 3i83A1 ARG 85 HA 0.02 0.13 0.35 -0.75 4.34 4.09 3i83A1 ARG 85 HB2 0.02 -0.03 -0.00 -0.04 1.90 1.84 3i83A1 ARG 85 HB3 0.02 0.08 -0.08 -0.04 1.80 1.78 3i83A1 ARG 85 HG2 0.00 0.02 -0.11 -0.04 1.67 1.54 3i83A1 ARG 85 HG3 0.00 -0.08 -0.15 -0.04 1.67 1.40 3i83A1 ARG 85 HD2 -0.02 0.05 -0.11 -0.04 3.22 3.10 3i83A1 ARG 85 HD3 -0.02 0.06 -0.16 -0.04 3.22 3.06 3i83A1 VAL 86 H 0.05 0.03 -0.25 -0.55 8.24 7.52 3i83A1 VAL 86 HA 0.24 0.14 0.26 -0.75 4.13 4.02 3i83A1 VAL 86 HB 0.03 -0.07 0.05 -0.04 2.12 2.08 3i83A1 VAL 86 HG13 -0.03 0.04 -0.08 -0.04 0.97 0.85 3i83A1 VAL 86 HG23 0.06 0.01 -0.05 -0.04 0.95 0.93 3i83A1 GLY 87 H 0.04 0.01 -0.23 -0.55 8.43 7.70 3i83A1 GLY 87 HA2 0.05 0.06 0.36 -0.51 4.01 3.96 3i83A1 GLY 87 HA3 0.03 0.05 0.27 -0.51 4.01 3.86 3i83A1 LEU 88 H 0.04 0.48 -0.16 -0.55 8.37 8.18 3i83A1 LEU 88 HA 0.03 0.02 0.47 -0.75 4.35 4.11 3i83A1 LEU 88 HB2 0.02 0.07 0.08 -0.04 1.64 1.77 3i83A1 LEU 88 HB3 0.02 -0.08 -0.00 -0.04 1.64 1.54 3i83A1 LEU 88 HG 0.02 0.16 0.04 -0.04 1.64 1.82 3i83A1 LEU 88 HD13 0.02 -0.04 -0.05 -0.04 0.93 0.82 3i83A1 LEU 88 HD23 0.02 -0.02 0.01 -0.04 0.89 0.85 3i83A1 LEU 89 H 0.08 0.41 -0.34 -0.55 8.37 7.96 3i83A1 LEU 89 HA -0.01 0.09 0.69 -0.75 4.35 4.36 3i83A1 LEU 89 HB2 0.10 0.11 0.03 -0.04 1.64 1.83 3i83A1 LEU 89 HB3 -0.25 -0.02 -0.09 -0.04 1.64 1.24 3i83A1 LEU 89 HG -0.02 -0.01 -0.10 -0.04 1.64 1.47 3i83A1 LEU 89 HD13 -0.08 -0.02 -0.17 -0.04 0.93 0.62 3i83A1 LEU 89 HD23 -0.12 -0.00 -0.13 -0.04 0.89 0.60 3i83A1 ARG 90 H 0.12 0.34 -0.16 -0.55 8.46 8.21 3i83A1 ARG 90 HA 0.26 0.05 0.28 -0.75 4.34 4.17 3i83A1 ASP 91 H 0.05 0.10 -0.31 -0.55 8.40 7.69 3i83A1 ASP 91 HA 0.04 0.25 0.75 -0.75 4.63 4.91 3i83A1 ASP 91 HB2 0.02 -0.08 -0.01 -0.04 2.71 2.60 3i83A1 ASP 91 HB3 0.02 -0.01 0.04 -0.04 2.70 2.72 3i83A1 ALA 92 H 0.01 0.90 -0.14 -0.55 8.40 8.63 3i83A1 ALA 92 HA 0.00 0.16 0.62 -0.75 4.34 4.36 3i83A1 ALA 92 HB3 -0.01 -0.03 0.03 -0.04 1.41 1.36 3i83A1 VAL 93 H -0.00 0.23 -0.28 -0.55 8.24 7.63 3i83A1 VAL 93 HA -0.07 0.15 0.96 -0.75 4.13 4.41 3i83A1 VAL 93 HB -0.15 0.02 -0.03 -0.04 2.12 1.92 3i83A1 VAL 93 HG13 -0.20 0.01 -0.24 -0.04 0.97 0.49 3i83A1 VAL 93 HG23 -0.42 0.01 -0.26 -0.04 0.95 0.25 3i83A1 ALA 94 H -0.02 0.17 0.06 -0.55 8.40 8.06 3i83A1 ALA 94 HA 0.02 0.20 0.71 -0.75 4.34 4.52 3i83A1 ALA 94 HB3 0.01 0.01 -0.01 -0.04 1.41 1.38 3i83A1 PRO 95 HA 0.04 0.09 0.31 -0.51 4.44 4.37 3i83A1 PRO 95 HB2 0.02 0.01 0.05 -0.04 2.28 2.31 3i83A1 PRO 95 HB3 0.03 0.04 0.09 -0.04 2.02 2.13 3i83A1 PRO 95 HG2 0.02 0.01 0.09 -0.04 2.03 2.10 3i83A1 PRO 95 HG3 0.02 0.06 0.09 -0.04 2.03 2.16 3i83A1 PRO 95 HD2 0.02 0.08 0.21 -0.04 3.68 3.95 3i83A1 PRO 95 HD3 0.03 0.17 0.16 -0.04 3.65 3.97 3i83A1 ASP 96 H 0.01 0.05 -0.22 -0.55 8.40 7.69 3i83A1 ASP 96 HA 0.01 0.12 0.46 -0.75 4.63 4.46 3i83A1 THR 97 H -0.01 0.60 -0.38 -0.55 8.28 7.94 3i83A1 THR 97 HA -0.02 0.19 0.46 -0.75 4.39 4.27 3i83A1 THR 97 HB -0.06 0.03 0.10 -0.04 4.32 4.35 3i83A1 THR 97 HG23 -0.05 0.00 -0.36 -0.04 1.22 0.77 3i83A1 GLY 98 H -0.02 0.81 0.45 -0.55 8.43 9.11 3i83A1 GLY 98 HA2 -0.02 0.17 0.82 -0.51 4.01 4.47 3i83A1 GLY 98 HA3 -0.02 -0.12 0.34 -0.51 4.01 3.70 3i83A1 ILE 99 H -0.05 0.69 0.24 -0.55 8.25 8.58 3i83A1 ILE 99 HA -0.08 0.14 0.82 -0.75 4.18 4.31 3i83A1 ILE 99 HB -0.08 -0.02 0.19 -0.04 1.89 1.94 3i83A1 ILE 99 HG12 -0.27 -0.01 -0.11 -0.04 1.49 1.06 3i83A1 ILE 99 HG13 -0.16 0.14 -0.08 -0.04 1.21 1.07 3i83A1 ILE 99 HG23 -0.10 -0.03 -0.19 -0.04 0.93 0.57 3i83A1 ILE 99 HD13 -0.44 -0.00 -0.10 -0.04 0.88 0.30 3i83A1 VAL 100 H -0.04 0.76 0.29 -0.55 8.24 8.70 3i83A1 VAL 100 HA -0.03 0.29 0.94 -0.75 4.13 4.58 3i83A1 VAL 100 HB -0.01 -0.06 0.02 -0.04 2.12 2.03 3i83A1 VAL 100 HG13 -0.02 -0.02 -0.30 -0.04 0.97 0.59 3i83A1 VAL 100 HG23 -0.01 0.01 -0.21 -0.04 0.95 0.70 3i83A1 LEU 101 H -0.04 0.62 0.28 -0.55 8.37 8.68 3i83A1 LEU 101 HA -0.04 0.29 0.80 -0.75 4.35 4.64 3i83A1 LEU 101 HB2 -0.07 -0.09 0.19 -0.04 1.64 1.63 3i83A1 LEU 101 HB3 -0.07 0.00 -0.04 -0.04 1.64 1.50 3i83A1 LEU 101 HG -0.05 0.08 -0.17 -0.04 1.64 1.46 3i83A1 LEU 101 HD13 -0.08 -0.02 -0.09 -0.04 0.93 0.71 3i83A1 LEU 101 HD23 -0.04 0.01 -0.16 -0.04 0.89 0.66 3i83A1 ILE 102 H -0.04 0.48 0.13 -0.55 8.25 8.27 3i83A1 ILE 102 HA -0.10 0.23 0.98 -0.75 4.18 4.53 3i83A1 ILE 102 HB -0.04 -0.07 0.03 -0.04 1.89 1.77 3i83A1 ILE 102 HG12 -0.15 0.01 -0.28 -0.04 1.49 1.03 3i83A1 ILE 102 HG13 -0.07 0.02 -0.37 -0.04 1.21 0.75 3i83A1 ILE 102 HG23 -0.14 -0.02 -0.25 -0.04 0.93 0.48 3i83A1 ILE 102 HD13 -0.24 -0.00 -0.22 -0.04 0.88 0.38 3i83A1 SER 103 H -0.10 0.50 0.19 -0.55 8.46 8.50 3i83A1 SER 103 HA -0.06 0.03 0.44 -0.75 4.49 4.15 3i83A1 SER 103 HB2 -0.05 -0.11 0.14 -0.04 3.95 3.88 3i83A1 SER 103 HB3 -0.05 0.13 -0.29 -0.04 3.93 3.68 3i83A1 ASN 104 H -0.07 0.05 0.15 -0.55 8.53 8.11 3i83A1 ASN 104 HA -0.14 0.12 0.67 -0.75 4.76 4.65 3i83A1 ASN 104 HB2 -0.06 -0.05 0.11 -0.04 2.88 2.84 3i83A1 ASN 104 HB3 -0.07 -0.03 0.02 -0.04 2.79 2.68 3i83A1 ASN 104 HD21 -0.04 0.02 0.05 -0.04 7.03 7.03 3i83A1 ASN 104 HD22 -0.02 -0.06 0.04 -0.04 7.74 7.66 3i83A1 GLY 105 H -0.13 0.11 0.15 -0.55 8.43 8.01 3i83A1 GLY 105 HA2 -0.12 -0.03 0.08 -0.51 4.01 3.43 3i83A1 GLY 105 HA3 -0.12 0.18 0.63 -0.51 4.01 4.19 3i83A1 ILE 106 H -0.21 0.74 0.31 -0.55 8.25 8.54 3i83A1 ILE 106 HA -0.40 0.18 0.96 -0.75 4.18 4.17 3i83A1 ILE 106 HB -0.64 0.04 -0.16 -0.04 1.89 1.08 3i83A1 ILE 106 HG12 -0.35 -0.03 0.08 -0.04 1.49 1.16 3i83A1 ILE 106 HG13 -0.28 0.04 0.04 -0.04 1.21 0.97 3i83A1 ILE 106 HG23 -1.45 0.01 -0.07 -0.04 0.93 -0.62 3i83A1 ILE 106 HD13 -0.56 0.01 -0.13 -0.04 0.88 0.15 3i83A1 ASP 107 H -0.30 0.16 0.11 -0.55 8.40 7.82 3i83A1 ASP 107 HA -0.13 0.00 0.33 -0.75 4.63 4.07 3i83A1 ASP 107 HB2 -0.12 0.17 -0.17 -0.04 2.71 2.55 3i83A1 ASP 107 HB3 -0.06 -0.02 0.27 -0.04 2.70 2.85 3i83A1 ILE 108 H -0.19 0.10 -0.33 -0.55 8.25 7.28 3i83A1 ILE 108 HA -0.11 0.17 0.60 -0.75 4.18 4.08 3i83A1 ILE 108 HB -0.10 -0.02 -0.01 -0.04 1.89 1.72 3i83A1 ILE 108 HG12 -0.13 0.16 -0.22 -0.04 1.49 1.26 3i83A1 ILE 108 HG13 -0.17 -0.14 -0.10 -0.04 1.21 0.76 3i83A1 ILE 108 HG23 -0.12 0.05 -0.26 -0.04 0.93 0.56 3i83A1 ILE 108 HD13 -0.12 0.01 -0.29 -0.04 0.88 0.44 3i83A1 GLU 109 H -0.31 0.01 -0.22 -0.55 8.60 7.53 3i83A1 GLU 109 HA -0.24 0.14 0.38 -0.75 4.29 3.81 3i83A1 GLU 109 HB2 -1.57 0.05 -0.02 -0.04 2.09 0.51 3i83A1 GLU 109 HB3 -0.74 0.04 -0.04 -0.04 1.99 1.21 3i83A1 GLU 109 HG2 -0.28 0.04 -0.06 -0.04 2.34 2.00 3i83A1 GLU 109 HG3 -0.25 0.03 -0.11 -0.04 2.34 1.98 3i83A1 PRO 110 HA -0.05 0.09 0.20 -0.51 4.44 4.17 3i83A1 PRO 110 HB2 -0.02 0.05 -0.01 -0.04 2.28 2.25 3i83A1 PRO 110 HB3 0.04 0.09 0.02 -0.04 2.02 2.13 3i83A1 PRO 110 HG2 -0.01 0.11 0.02 -0.04 2.03 2.11 3i83A1 PRO 110 HG3 0.06 0.07 0.01 -0.04 2.03 2.13 3i83A1 PRO 110 HD2 -0.16 0.34 -0.31 -0.04 3.68 3.52 3i83A1 PRO 110 HD3 -0.41 -0.06 -0.00 -0.04 3.65 3.14 3i83A1 GLU 111 H -0.06 0.19 -0.26 -0.55 8.60 7.93 3i83A1 GLU 111 HA -0.01 0.09 0.36 -0.75 4.29 3.98 3i83A1 GLU 111 HB2 -0.02 0.03 0.04 -0.04 2.09 2.09 3i83A1 GLU 111 HB3 -0.03 0.04 -0.01 -0.04 1.99 1.96 3i83A1 GLU 111 HG2 0.01 0.01 -0.31 -0.04 2.34 2.01 3i83A1 GLU 111 HG3 -0.01 0.03 -0.01 -0.04 2.34 2.32 3i83A1 VAL 112 H -0.03 0.24 -0.28 -0.55 8.24 7.62 3i83A1 VAL 112 HA 0.14 0.04 0.48 -0.75 4.13 4.04 3i83A1 VAL 112 HB -0.01 0.11 0.12 -0.04 2.12 2.29 3i83A1 VAL 112 HG13 0.07 0.02 -0.19 -0.04 0.97 0.83 3i83A1 VAL 112 HG23 0.02 -0.03 -0.10 -0.04 0.95 0.81 3i83A1 ALA 113 H -0.00 0.55 0.01 -0.55 8.40 8.41 3i83A1 ALA 113 HA 0.12 0.14 0.24 -0.75 4.34 4.08 3i83A1 ALA 113 HB3 0.12 -0.01 -0.04 -0.04 1.41 1.43 3i83A1 ALA 114 H 0.04 0.59 -0.30 -0.55 8.40 8.18 3i83A1 ALA 114 HA 0.03 0.04 0.46 -0.75 4.34 4.12 3i83A1 ALA 114 HB3 0.01 -0.02 0.02 -0.04 1.41 1.38 3i83A1 ALA 115 H 0.00 0.28 -0.27 -0.55 8.40 7.87 3i83A1 ALA 115 HA -0.18 0.03 0.48 -0.75 4.34 3.92 3i83A1 ALA 115 HB3 -0.24 -0.02 0.11 -0.04 1.41 1.21 3i83A1 PHE 116 H 0.14 0.43 -0.32 -0.55 8.34 8.03 3i83A1 PHE 116 HA 0.01 0.15 0.74 -0.75 4.62 4.77 3i83A1 PHE 116 HB2 0.01 0.01 0.08 -0.04 3.15 3.21 3i83A1 PHE 116 HB3 0.01 -0.04 0.07 -0.04 3.06 3.06 3i83A1 PHE 116 HD2 0.00 0.06 -0.08 -0.04 7.28 7.22 3i83A1 PHE 116 HE2 0.00 -0.03 -0.09 -0.04 7.38 7.22 3i83A1 PHE 116 HZ 0.00 -0.03 -0.19 -0.04 7.32 7.06 3i83A1 PRO 117 HA 0.08 0.20 0.31 -0.51 4.44 4.52 3i83A1 PRO 117 HB2 0.03 -0.05 0.03 -0.04 2.28 2.25 3i83A1 PRO 117 HB3 0.03 0.04 0.12 -0.04 2.02 2.17 3i83A1 PRO 117 HG2 0.02 -0.04 -0.01 -0.04 2.03 1.96 3i83A1 PRO 117 HG3 0.00 0.02 0.03 -0.04 2.03 2.05 3i83A1 PRO 117 HD2 0.01 0.06 -0.03 -0.04 3.68 3.68 3i83A1 PRO 117 HD3 -0.02 0.33 -0.30 -0.04 3.65 3.61 3i83A1 ASP 118 H 0.09 0.08 -0.34 -0.55 8.40 7.68 3i83A1 ASP 118 HA 0.05 0.18 0.89 -0.75 4.63 4.99 3i83A1 ASP 118 HB2 0.06 0.01 -0.01 -0.04 2.71 2.73 3i83A1 ASP 118 HB3 0.04 -0.02 0.14 -0.04 2.70 2.82 3i83A1 ASN 119 H 0.10 0.48 -0.14 -0.55 8.53 8.43 3i83A1 ASN 119 HA 0.03 0.25 1.02 -0.75 4.76 5.30 3i83A1 ASN 119 HB2 0.08 0.03 0.07 -0.04 2.88 3.02 3i83A1 ASN 119 HB3 -0.02 0.10 0.03 -0.04 2.79 2.86 3i83A1 ASN 119 HD21 0.01 0.09 -0.14 -0.04 7.03 6.95 3i83A1 ASN 119 HD22 -0.02 0.42 0.09 -0.04 7.74 8.18 3i83A1 GLU 120 H 0.02 0.19 0.11 -0.55 8.60 8.37 3i83A1 GLU 120 HA 0.03 0.05 0.52 -0.75 4.29 4.14 3i83A1 GLU 120 HB2 0.01 0.05 0.11 -0.04 2.09 2.22 3i83A1 GLU 120 HB3 0.00 -0.01 0.11 -0.04 1.99 2.05 3i83A1 GLU 120 HG2 0.01 -0.02 -0.31 -0.04 2.34 1.98 3i83A1 GLU 120 HG3 0.02 0.03 0.01 -0.04 2.34 2.36 3i83A1 VAL 121 H 0.06 0.25 0.25 -0.55 8.24 8.25 3i83A1 VAL 121 HA 0.01 0.28 0.96 -0.75 4.13 4.63 3i83A1 VAL 121 HB 0.14 0.02 0.23 -0.04 2.12 2.47 3i83A1 VAL 121 HG13 -0.01 -0.04 -0.14 -0.04 0.97 0.74 3i83A1 VAL 121 HG23 0.06 0.05 -0.11 -0.04 0.95 0.91 3i83A1 ILE 122 H -0.00 0.91 0.21 -0.55 8.25 8.83 3i83A1 ILE 122 HA 0.02 0.11 0.75 -0.75 4.18 4.31 3i83A1 ILE 122 HB -0.01 0.02 -0.05 -0.04 1.89 1.81 3i83A1 ILE 122 HG12 0.01 -0.04 -0.25 -0.04 1.49 1.16 3i83A1 ILE 122 HG13 0.00 0.04 -0.40 -0.04 1.21 0.81 3i83A1 ILE 122 HG23 0.00 -0.01 -0.26 -0.04 0.93 0.62 3i83A1 ILE 122 HD13 -0.01 -0.01 -0.24 -0.04 0.88 0.59 3i83A1 SER 123 H 0.03 0.61 0.26 -0.55 8.46 8.82 3i83A1 SER 123 HA -0.04 0.18 0.85 -0.75 4.49 4.72 3i83A1 SER 123 HB2 0.02 -0.06 -0.02 -0.04 3.95 3.85 3i83A1 SER 123 HB3 0.03 0.00 0.04 -0.04 3.93 3.96 3i83A1 GLY 124 H -0.08 0.74 0.40 -0.55 8.43 8.94 3i83A1 GLY 124 HA2 -0.09 0.35 1.06 -0.51 4.01 4.82 3i83A1 GLY 124 HA3 -0.13 -0.05 0.19 -0.51 4.01 3.51 3i83A1 LEU 125 H -0.11 0.78 0.25 -0.55 8.37 8.74 3i83A1 LEU 125 HA -0.23 0.13 0.84 -0.75 4.35 4.34 3i83A1 LEU 125 HB2 -0.10 0.01 -0.10 -0.04 1.64 1.40 3i83A1 LEU 125 HB3 -0.05 -0.05 0.16 -0.04 1.64 1.66 3i83A1 LEU 125 HG -0.58 0.01 -0.12 -0.04 1.64 0.91 3i83A1 LEU 125 HD13 -0.23 0.00 0.06 -0.04 0.93 0.72 3i83A1 LEU 125 HD23 0.02 -0.02 -0.18 -0.04 0.89 0.68 3i83A1 ALA 126 H -0.25 0.14 0.00 -0.55 8.40 7.75 3i83A1 ALA 126 HA -0.09 0.32 0.93 -0.75 4.34 4.74 3i83A1 ALA 126 HB3 -0.04 -0.01 -0.10 -0.04 1.41 1.23 3i83A1 PHE 127 H 0.21 0.90 0.12 -0.55 8.34 9.02 3i83A1 PHE 127 HA -0.15 0.08 0.75 -0.75 4.62 4.55 3i83A1 PHE 127 HB2 -0.11 -0.06 0.22 -0.04 3.15 3.15 3i83A1 PHE 127 HB3 -0.33 -0.02 0.06 -0.04 3.06 2.74 3i83A1 PHE 127 HD2 -0.20 0.07 -0.11 -0.04 7.28 7.00 3i83A1 PHE 127 HE2 -0.12 -0.01 -0.09 -0.04 7.38 7.12 3i83A1 PHE 127 HZ -0.08 -0.00 -0.09 -0.04 7.32 7.11 3i83A1 ILE 128 H -0.02 0.30 0.03 -0.55 8.25 8.01 3i83A1 ILE 128 HA 0.12 0.15 0.77 -0.75 4.18 4.46 3i83A1 ILE 128 HB 0.04 0.07 -0.46 -0.04 1.89 1.50 3i83A1 ILE 128 HG12 -0.22 -0.04 -0.32 -0.04 1.49 0.88 3i83A1 ILE 128 HG13 -0.18 0.15 -0.12 -0.04 1.21 1.01 3i83A1 ILE 128 HG23 -0.03 -0.03 -0.25 -0.04 0.93 0.58 3i83A1 ILE 128 HD13 -1.16 0.01 -0.15 -0.04 0.88 -0.47 3i83A1 GLY 129 H 0.04 0.80 0.16 -0.55 8.43 8.89 3i83A1 GLY 129 HA2 -0.03 0.12 0.74 -0.51 4.01 4.33 3i83A1 GLY 129 HA3 -0.03 0.01 0.37 -0.51 4.01 3.86 3i83A1 VAL 130 H -0.08 0.34 0.08 -0.55 8.24 8.03 3i83A1 VAL 130 HA -0.11 0.26 0.86 -0.75 4.13 4.38 3i83A1 VAL 130 HB -0.33 0.06 -0.19 -0.04 2.12 1.61 3i83A1 VAL 130 HG13 -0.12 -0.03 -0.27 -0.04 0.97 0.51 3i83A1 VAL 130 HG23 -0.05 0.01 -0.22 -0.04 0.95 0.66 3i83A1 THR 131 H 0.01 0.65 0.30 -0.55 8.28 8.70 3i83A1 THR 131 HA 0.01 0.08 0.84 -0.75 4.39 4.57 3i83A1 THR 131 HB 0.05 0.02 -0.03 -0.04 4.32 4.31 3i83A1 THR 131 HG23 0.04 0.05 -0.05 -0.04 1.22 1.21 3i83A1 ARG 132 H 0.05 0.15 0.18 -0.55 8.46 8.28 3i83A1 ARG 132 HA 0.10 0.24 0.99 -0.75 4.34 4.91 3i83A1 ARG 132 HB2 0.07 -0.14 0.11 -0.04 1.90 1.90 3i83A1 ARG 132 HB3 0.05 -0.02 0.21 -0.04 1.80 2.00 3i83A1 ARG 132 HG2 0.06 0.01 -0.25 -0.04 1.67 1.45 3i83A1 ARG 132 HG3 0.07 0.15 0.04 -0.04 1.67 1.89 3i83A1 ARG 132 HD2 0.06 0.15 -0.02 -0.04 3.22 3.38 3i83A1 ARG 132 HD3 0.05 -0.07 -0.03 -0.04 3.22 3.12 3i83A1 THR 133 H 0.12 0.46 0.23 -0.55 8.28 8.54 3i83A1 THR 133 HA 0.10 0.12 0.60 -0.75 4.39 4.46 3i83A1 THR 133 HB 0.11 0.01 0.02 -0.04 4.32 4.42 3i83A1 THR 133 HG23 0.32 -0.00 -0.11 -0.04 1.22 1.38 3i83A1 ALA 134 H 0.06 0.38 0.18 -0.55 8.40 8.48 3i83A1 ALA 134 HA 0.03 0.12 0.40 -0.75 4.34 4.14 3i83A1 ALA 134 HB3 0.02 0.05 -0.04 -0.04 1.41 1.40 3i83A1 PRO 135 HA 0.03 -0.06 0.53 -0.51 4.44 4.43 3i83A1 PRO 135 HB2 0.01 0.08 0.09 -0.04 2.28 2.41 3i83A1 PRO 135 HB3 0.02 -0.05 0.07 -0.04 2.02 2.02 3i83A1 PRO 135 HG2 0.01 0.07 0.07 -0.04 2.03 2.15 3i83A1 PRO 135 HG3 0.02 0.01 0.06 -0.04 2.03 2.07 3i83A1 PRO 135 HD2 0.02 0.15 0.20 -0.04 3.68 4.01 3i83A1 PRO 135 HD3 0.02 0.14 0.11 -0.04 3.65 3.88 3i83A1 GLY 136 H 0.03 0.06 0.23 -0.55 8.43 8.21 3i83A1 GLY 136 HA2 0.02 -0.01 0.36 -0.51 4.01 3.88 3i83A1 GLY 136 HA3 0.00 0.21 0.38 -0.51 4.01 4.09 3i83A1 GLU 137 H 0.05 0.48 -0.11 -0.55 8.60 8.48 3i83A1 GLU 137 HA 0.06 0.28 1.02 -0.75 4.29 4.89 3i83A1 GLU 137 HB2 0.04 -0.19 0.06 -0.04 2.09 1.97 3i83A1 GLU 137 HB3 0.03 -0.01 -0.04 -0.04 1.99 1.93 3i83A1 GLU 137 HG2 0.02 0.20 -0.53 -0.04 2.34 1.99 3i83A1 GLU 137 HG3 0.01 -0.05 -0.17 -0.04 2.34 2.08 3i83A1 ILE 138 H 0.12 0.86 0.36 -0.55 8.25 9.04 3i83A1 ILE 138 HA 0.16 0.12 1.15 -0.75 4.18 4.86 3i83A1 ILE 138 HB 0.19 0.06 0.01 -0.04 1.89 2.10 3i83A1 ILE 138 HG12 0.13 -0.03 -0.38 -0.04 1.49 1.17 3i83A1 ILE 138 HG13 0.16 0.01 -0.21 -0.04 1.21 1.13 3i83A1 ILE 138 HG23 0.18 -0.02 -0.21 -0.04 0.93 0.85 3i83A1 ILE 138 HD13 0.11 0.03 -0.14 -0.04 0.88 0.83 3i83A1 TRP 139 H 0.28 0.74 0.37 -0.55 7.97 8.82 3i83A1 TRP 139 HA 0.07 0.24 1.10 -0.75 4.62 5.28 3i83A1 TRP 139 HB2 0.03 -0.01 -0.07 -0.04 3.23 3.15 3i83A1 TRP 139 HB3 0.02 -0.05 0.15 -0.04 3.23 3.31 3i83A1 TRP 139 HD1 0.03 0.24 -0.07 -0.04 7.22 7.38 3i83A1 TRP 139 HE1 -0.02 -0.02 -0.10 -0.04 10.20 10.02 3i83A1 TRP 139 HE3 0.01 -0.02 -0.06 -0.04 7.59 7.47 3i83A1 TRP 139 HZ2 -0.02 0.01 -0.04 -0.04 7.44 7.35 3i83A1 TRP 139 HZ3 -0.00 0.01 -0.04 -0.04 7.13 7.06 3i83A1 TRP 139 HH2 -0.01 0.01 -0.03 -0.04 7.19 7.12 3i83A1 HIS 140 H 0.46 0.75 0.28 -0.55 8.41 9.36 3i83A1 HIS 140 HA -0.18 0.01 0.82 -0.75 4.63 4.53 3i83A1 HIS 140 HB2 0.07 -0.02 0.04 -0.04 3.26 3.32 3i83A1 HIS 140 HB3 0.18 0.09 0.26 -0.04 3.20 3.68 3i83A1 HIS 140 HD2 -0.40 0.03 -0.01 -0.04 6.97 6.54 3i83A1 HIS 140 HE1 0.08 0.05 -0.09 -0.04 7.75 7.74 3i83A1 GLN 141 H -0.27 0.53 0.35 -0.55 8.47 8.53 3i83A1 GLN 141 HA -0.39 0.14 0.87 -0.75 4.36 4.23 3i83A1 GLN 141 HB2 -0.41 -0.02 0.00 -0.04 2.15 1.68 3i83A1 GLN 141 HB3 -0.43 -0.01 0.01 -0.04 2.02 1.55 3i83A1 GLN 141 HG2 -1.52 0.02 -0.13 -0.04 2.40 0.72 3i83A1 GLN 141 HG3 -1.31 0.02 -0.34 -0.04 2.39 0.72 3i83A1 GLN 141 HE21 -0.56 0.00 -0.05 -0.04 6.97 6.32 3i83A1 GLN 141 HE22 -0.65 0.01 -0.03 -0.04 7.69 6.97 3i83A1 ALA 142 H -0.24 0.38 0.25 -0.55 8.40 8.23 3i83A1 ALA 142 HA -0.28 0.16 0.76 -0.75 4.34 4.22 3i83A1 ALA 142 HB3 -0.11 0.01 -0.11 -0.04 1.41 1.16 3i83A1 TYR 143 H -0.41 0.15 0.14 -0.55 8.29 7.62 3i83A1 TYR 143 HA 0.01 0.05 0.35 -0.75 4.56 4.22 3i83A1 TYR 143 HB2 0.00 -0.02 -0.23 -0.04 3.06 2.77 3i83A1 TYR 143 HB3 0.02 0.03 0.18 -0.04 2.98 3.18 3i83A1 TYR 143 HD2 -0.05 -0.02 -0.15 -0.04 7.15 6.89 3i83A1 TYR 143 HE2 -0.10 0.03 -0.04 -0.04 6.85 6.70 3i83A1 GLY 144 H 0.23 0.67 0.51 -0.55 8.43 9.30 3i83A1 GLY 144 HA2 -0.00 -0.06 0.35 -0.51 4.01 3.79 3i83A1 GLY 144 HA3 0.14 0.20 0.64 -0.51 4.01 4.48 3i83A1 ARG 145 H 0.17 0.00 0.20 -0.55 8.46 8.28 3i83A1 ARG 145 HA 0.10 0.14 0.38 -0.75 4.34 4.21 3i83A1 ARG 145 HB2 0.02 -0.02 0.14 -0.04 1.90 2.00 3i83A1 ARG 145 HB3 0.04 -0.07 0.18 -0.04 1.80 1.91 3i83A1 ARG 145 HG2 0.12 -0.03 -0.41 -0.04 1.67 1.31 3i83A1 ARG 145 HG3 0.00 0.07 -0.09 -0.04 1.67 1.61 3i83A1 ARG 145 HD2 -0.51 -0.04 -0.04 -0.04 3.22 2.59 3i83A1 ARG 145 HD3 -0.30 -0.01 -0.11 -0.04 3.22 2.75 3i83A1 LEU 146 H 0.03 0.75 0.33 -0.55 8.37 8.92 3i83A1 LEU 146 HA -0.05 0.16 0.98 -0.75 4.35 4.68 3i83A1 LEU 146 HB2 -0.47 0.08 -0.08 -0.04 1.64 1.13 3i83A1 LEU 146 HB3 -0.36 0.01 0.12 -0.04 1.64 1.37 3i83A1 LEU 146 HG -0.32 -0.02 -0.42 -0.04 1.64 0.84 3i83A1 LEU 146 HD13 -0.48 -0.00 -0.27 -0.04 0.93 0.14 3i83A1 LEU 146 HD23 -1.21 -0.01 -0.19 -0.04 0.89 -0.56 3i83A1 MET 147 H 0.05 0.63 0.24 -0.55 8.47 8.85 3i83A1 MET 147 HA 0.02 0.29 0.99 -0.75 4.52 5.07 3i83A1 MET 147 HB2 0.08 -0.07 0.09 -0.04 2.15 2.21 3i83A1 MET 147 HB3 0.05 0.00 -0.01 -0.04 2.03 2.02 3i83A1 MET 147 HG2 0.05 0.03 -0.06 -0.04 2.63 2.60 3i83A1 MET 147 HG3 0.24 0.00 -0.10 -0.04 2.56 2.67 3i83A1 MET 147 HE3 0.04 -0.00 -0.09 -0.04 2.10 2.01 3i83A1 LEU 148 H 0.01 0.73 0.33 -0.55 8.37 8.89 3i83A1 LEU 148 HA -0.03 0.35 0.97 -0.75 4.35 4.89 3i83A1 LEU 148 HB2 0.02 -0.01 -0.04 -0.04 1.64 1.58 3i83A1 LEU 148 HB3 0.01 -0.04 -0.13 -0.04 1.64 1.44 3i83A1 LEU 148 HG -0.06 -0.02 -0.44 -0.04 1.64 1.08 3i83A1 LEU 148 HD13 0.15 -0.00 -0.22 -0.04 0.93 0.82 3i83A1 LEU 148 HD23 -0.07 0.01 -0.26 -0.04 0.89 0.53 3i83A1 GLY 149 H 0.01 0.59 0.32 -0.55 8.43 8.80 3i83A1 GLY 149 HA2 0.02 0.01 0.52 -0.51 4.01 4.05 3i83A1 GLY 149 HA3 0.02 0.14 0.51 -0.51 4.01 4.17 3i83A1 ASN 150 H 0.02 0.47 0.22 -0.55 8.53 8.70 3i83A1 ASN 150 HA 0.05 0.16 0.85 -0.75 4.76 5.06 3i83A1 ASN 150 HB2 0.01 0.07 -0.25 -0.04 2.88 2.67 3i83A1 ASN 150 HB3 0.02 0.15 -0.08 -0.04 2.79 2.84 3i83A1 ASN 150 HD21 0.02 -0.12 -0.08 -0.04 7.03 6.80 3i83A1 ASN 150 HD22 0.03 0.29 -0.00 -0.04 7.74 8.02 3i83A1 TYR 151 H 0.15 0.62 0.34 -0.55 8.29 8.85 3i83A1 TYR 151 HA 0.01 0.06 0.78 -0.75 4.56 4.65 3i83A1 TYR 151 HB2 -0.02 -0.06 0.00 -0.04 3.06 2.94 3i83A1 TYR 151 HB3 -0.00 0.04 0.09 -0.04 2.98 3.07 3i83A1 TYR 151 HD2 -0.01 0.01 -0.12 -0.04 7.15 6.99 3i83A1 TYR 151 HE2 0.00 0.02 -0.06 -0.04 6.85 6.78 3i83A1 PRO 152 HA -1.11 -0.05 0.39 -0.51 4.44 3.15 3i83A1 PRO 152 HB2 -0.22 0.06 0.01 -0.04 2.28 2.09 3i83A1 PRO 152 HB3 -0.46 0.00 0.12 -0.04 2.02 1.64 3i83A1 PRO 152 HG2 -0.18 0.06 0.08 -0.04 2.03 1.95 3i83A1 PRO 152 HG3 -0.55 -0.01 0.02 -0.04 2.03 1.45 3i83A1 PRO 152 HD2 -0.14 0.09 0.26 -0.04 3.68 3.85 3i83A1 PRO 152 HD3 -0.12 0.26 0.54 -0.04 3.65 4.28 3i83A1 GLY 153 H -0.08 0.34 -0.11 -0.55 8.43 8.03 3i83A1 GLY 153 HA2 0.01 -0.03 0.52 -0.51 4.01 4.00 3i83A1 GLY 153 HA3 -0.00 0.02 0.51 -0.51 4.01 4.03 3i83A1 GLY 154 H 0.02 0.62 0.41 -0.55 8.43 8.93 3i83A1 GLY 154 HA2 0.01 0.01 0.43 -0.51 4.01 3.95 3i83A1 GLY 154 HA3 0.00 0.18 0.72 -0.51 4.01 4.40 3i83A1 VAL 155 H 0.01 0.27 0.07 -0.55 8.24 8.04 3i83A1 VAL 155 HA 0.01 0.01 0.81 -0.75 4.13 4.21 3i83A1 VAL 155 HB 0.01 0.00 0.03 -0.04 2.12 2.12 3i83A1 VAL 155 HG13 0.01 0.01 -0.18 -0.04 0.97 0.78 3i83A1 VAL 155 HG23 0.02 -0.02 -0.41 -0.04 0.95 0.50 3i83A1 SER 156 H 0.01 0.09 0.10 -0.55 8.46 8.11 3i83A1 SER 156 HA 0.01 0.21 0.64 -0.75 4.49 4.60 3i83A1 SER 156 HB2 0.01 0.07 0.17 -0.04 3.95 4.16 3i83A1 SER 156 HB3 0.01 0.12 0.09 -0.04 3.93 4.11 3i83A1 GLU 157 H 0.00 0.23 0.17 -0.55 8.60 8.46 3i83A1 GLU 157 HA 0.00 0.13 0.55 -0.75 4.29 4.22 3i83A1 GLU 157 HB2 0.00 -0.00 0.17 -0.04 2.09 2.22 3i83A1 GLU 157 HB3 0.00 0.08 -0.00 -0.04 1.99 2.03 3i83A1 GLU 157 HG2 0.00 0.06 0.05 -0.04 2.34 2.41 3i83A1 GLU 157 HG3 0.00 -0.00 0.06 -0.04 2.34 2.37 3i83A1 ARG 158 H -0.00 0.10 -0.13 -0.55 8.46 7.87 3i83A1 ARG 158 HA -0.01 0.15 0.41 -0.75 4.34 4.14 3i83A1 ARG 158 HB2 -0.00 -0.06 0.06 -0.04 1.90 1.85 3i83A1 ARG 158 HB3 -0.01 0.06 -0.15 -0.04 1.80 1.66 3i83A1 ARG 158 HG2 -0.01 0.03 0.01 -0.04 1.67 1.66 3i83A1 ARG 158 HG3 -0.00 0.00 0.03 -0.04 1.67 1.65 3i83A1 ARG 158 HD2 -0.02 -0.02 -0.09 -0.04 3.22 3.06 3i83A1 ARG 158 HD3 -0.01 0.05 -0.00 -0.04 3.22 3.22 3i83A1 VAL 159 H -0.00 0.01 -0.26 -0.55 8.24 7.44 3i83A1 VAL 159 HA 0.00 0.09 0.44 -0.75 4.13 3.91 3i83A1 VAL 159 HB 0.01 0.07 0.05 -0.04 2.12 2.20 3i83A1 VAL 159 HG13 0.02 0.01 -0.23 -0.04 0.97 0.73 3i83A1 VAL 159 HG23 0.01 -0.01 -0.06 -0.04 0.95 0.84 3i83A1 LYS 160 H 0.00 0.40 -0.37 -0.55 8.42 7.90 3i83A1 LYS 160 HA 0.01 0.01 0.28 -0.75 4.32 3.86 3i83A1 LYS 160 HB2 0.00 0.11 0.07 -0.04 1.87 2.01 3i83A1 LYS 160 HB3 0.01 -0.01 0.04 -0.04 1.79 1.78 3i83A1 LYS 160 HG2 0.01 -0.05 -0.06 -0.04 1.46 1.32 3i83A1 LYS 160 HG3 0.01 0.11 -0.11 -0.04 1.46 1.43 3i83A1 LYS 160 HD2 0.00 -0.05 -0.07 -0.04 1.69 1.54 3i83A1 LYS 160 HD3 0.01 0.01 -0.03 -0.04 1.68 1.62 3i83A1 LYS 160 HE2 0.01 -0.01 -0.05 -0.04 2.99 2.90 3i83A1 LYS 160 HE3 0.01 0.00 -0.13 -0.04 2.99 2.83 3i83A1 THR 161 H -0.01 0.40 -0.21 -0.55 8.28 7.91 3i83A1 THR 161 HA -0.01 0.05 0.43 -0.75 4.39 4.11 3i83A1 THR 161 HB -0.04 0.03 0.15 -0.04 4.32 4.43 3i83A1 THR 161 HG23 0.01 0.01 -0.08 -0.04 1.22 1.13 3i83A1 LEU 162 H -0.06 0.51 -0.17 -0.55 8.37 8.10 3i83A1 LEU 162 HA -0.32 0.06 0.29 -0.75 4.35 3.63 3i83A1 LEU 162 HB2 -0.00 0.04 0.08 -0.04 1.64 1.72 3i83A1 LEU 162 HB3 0.05 -0.04 -0.12 -0.04 1.64 1.49 3i83A1 LEU 162 HG -0.09 0.14 -0.02 -0.04 1.64 1.63 3i83A1 LEU 162 HD13 -0.00 -0.03 -0.17 -0.04 0.93 0.68 3i83A1 LEU 162 HD23 -0.24 0.00 -0.12 -0.04 0.89 0.49 3i83A1 ALA 163 H 0.02 0.54 -0.20 -0.55 8.40 8.22 3i83A1 ALA 163 HA 0.22 -0.04 0.19 -0.75 4.34 3.96 3i83A1 ALA 163 HB3 0.05 0.04 -0.12 -0.04 1.41 1.34 3i83A1 ALA 164 H -0.01 0.50 -0.25 -0.55 8.40 8.09 3i83A1 ALA 164 HA 0.02 0.00 0.46 -0.75 4.34 4.07 3i83A1 ALA 164 HB3 0.00 0.02 0.09 -0.04 1.41 1.48 3i83A1 ALA 165 H -0.09 0.49 -0.17 -0.55 8.40 8.08 3i83A1 ALA 165 HA -0.04 0.05 0.49 -0.75 4.34 4.08 3i83A1 ALA 165 HB3 -0.29 0.06 0.08 -0.04 1.41 1.22 3i83A1 PHE 166 H -0.20 0.47 -0.15 -0.55 8.34 7.91 3i83A1 PHE 166 HA -0.02 0.03 0.20 -0.75 4.62 4.08 3i83A1 PHE 166 HB2 -0.00 0.05 0.07 -0.04 3.15 3.23 3i83A1 PHE 166 HB3 0.05 -0.03 -0.18 -0.04 3.06 2.85 3i83A1 PHE 166 HD2 -0.02 -0.01 -0.18 -0.04 7.28 7.03 3i83A1 PHE 166 HE2 -0.03 0.03 -0.13 -0.04 7.38 7.21 3i83A1 PHE 166 HZ -0.05 -0.06 -0.20 -0.04 7.32 6.97 3i83A1 GLU 167 H 0.11 0.46 -0.14 -0.55 8.60 8.49 3i83A1 GLU 167 HA 0.08 0.28 0.54 -0.75 4.29 4.43 3i83A1 GLU 167 HB2 0.06 0.06 0.26 -0.04 2.09 2.43 3i83A1 GLU 167 HB3 0.04 0.11 0.20 -0.04 1.99 2.30 3i83A1 GLU 167 HG2 0.03 -0.05 0.04 -0.04 2.34 2.32 3i83A1 GLU 167 HG3 0.03 0.02 -0.03 -0.04 2.34 2.32 3i83A1 GLU 168 H 0.01 0.69 -0.09 -0.55 8.60 8.66 3i83A1 GLU 168 HA 0.00 -0.05 0.46 -0.75 4.29 3.95 3i83A1 GLU 168 HB2 -0.01 -0.03 0.16 -0.04 2.09 2.17 3i83A1 GLU 168 HB3 -0.02 0.14 0.20 -0.04 1.99 2.27 3i83A1 GLU 168 HG2 -0.02 0.02 -0.02 -0.04 2.34 2.28 3i83A1 GLU 168 HG3 -0.01 -0.09 0.07 -0.04 2.34 2.27 3i83A1 ALA 169 H 0.00 0.51 -0.22 -0.55 8.40 8.14 3i83A1 ALA 169 HA -0.05 0.05 0.43 -0.75 4.34 4.02 3i83A1 ALA 169 HB3 -0.04 -0.00 0.09 -0.04 1.41 1.41 3i83A1 GLY 170 H 0.03 0.47 -0.52 -0.55 8.43 7.87 3i83A1 GLY 170 HA2 0.03 -0.01 0.25 -0.51 4.01 3.76 3i83A1 GLY 170 HA3 0.03 0.10 0.53 -0.51 4.01 4.15 3i83A1 ILE 171 H 0.09 0.44 -0.08 -0.55 8.25 8.15 3i83A1 ILE 171 HA 0.09 0.14 0.74 -0.75 4.18 4.39 3i83A1 ILE 171 HB 0.15 -0.12 -0.23 -0.04 1.89 1.64 3i83A1 ILE 171 HG12 0.16 0.10 -0.21 -0.04 1.49 1.50 3i83A1 ILE 171 HG13 0.16 -0.08 -0.67 -0.04 1.21 0.58 3i83A1 ILE 171 HG23 0.16 0.03 -0.24 -0.04 0.93 0.83 3i83A1 ILE 171 HD13 0.15 -0.02 -0.19 -0.04 0.88 0.78 3i83A1 ASP 172 H 0.07 0.05 -0.03 -0.55 8.40 7.95 3i83A1 ASP 172 HA 0.05 0.13 0.50 -0.75 4.63 4.55 3i83A1 ASP 172 HB2 0.04 -0.17 0.18 -0.04 2.71 2.72 3i83A1 ASP 172 HB3 0.01 0.02 -0.05 -0.04 2.70 2.64 3i83A1 GLY 173 H 0.08 0.28 0.14 -0.55 8.43 8.38 3i83A1 GLY 173 HA2 0.05 0.24 0.92 -0.51 4.01 4.71 3i83A1 GLY 173 HA3 0.16 0.11 0.40 -0.51 4.01 4.18 3i83A1 ILE 174 H 0.03 0.69 0.21 -0.55 8.25 8.63 3i83A1 ILE 174 HA 0.03 0.15 0.84 -0.75 4.18 4.44 3i83A1 ILE 174 HB 0.02 -0.06 0.10 -0.04 1.89 1.92 3i83A1 ILE 174 HG12 0.01 0.06 -0.17 -0.04 1.49 1.35 3i83A1 ILE 174 HG13 0.02 -0.08 -0.43 -0.04 1.21 0.67 3i83A1 ILE 174 HG23 0.01 0.00 -0.18 -0.04 0.93 0.72 3i83A1 ILE 174 HD13 -0.03 -0.01 -0.12 -0.04 0.88 0.68 3i83A1 ALA 175 H 0.03 0.19 0.16 -0.55 8.40 8.23 3i83A1 ALA 175 HA 0.02 0.27 0.74 -0.75 4.34 4.62 3i83A1 ALA 175 HB3 0.02 -0.00 0.02 -0.04 1.41 1.40 3i83A1 THR 176 H 0.02 0.69 0.38 -0.55 8.28 8.82 3i83A1 THR 176 HA 0.02 0.16 0.79 -0.75 4.39 4.61 3i83A1 THR 176 HB 0.03 0.11 -0.15 -0.04 4.32 4.26 3i83A1 THR 176 HG23 0.03 0.01 -0.22 -0.04 1.22 1.00 3i83A1 GLU 177 H 0.02 0.22 0.10 -0.55 8.60 8.39 3i83A1 GLU 177 HA 0.02 0.09 0.43 -0.75 4.29 4.08 3i83A1 GLU 177 HB2 0.02 0.04 0.05 -0.04 2.09 2.16 3i83A1 GLU 177 HB3 0.02 0.01 0.10 -0.04 1.99 2.08 3i83A1 GLU 177 HG2 0.02 -0.01 -0.00 -0.04 2.34 2.30 3i83A1 GLU 177 HG3 0.01 0.07 0.03 -0.04 2.34 2.41 3i83A1 ASN 178 H 0.04 0.08 -0.28 -0.55 8.53 7.83 3i83A1 ASN 178 HA 0.07 0.27 0.92 -0.75 4.76 5.26 3i83A1 ASN 178 HB2 0.07 0.05 -0.06 -0.04 2.88 2.89 3i83A1 ASN 178 HB3 0.09 -0.03 0.20 -0.04 2.79 3.01 3i83A1 ASN 178 HD21 0.14 0.14 0.07 -0.04 7.03 7.35 3i83A1 ASN 178 HD22 0.08 0.01 0.03 -0.04 7.74 7.82 3i83A1 ILE 179 H 0.04 0.38 -0.14 -0.55 8.25 7.98 3i83A1 ILE 179 HA 0.04 0.04 0.20 -0.75 4.18 3.71 3i83A1 ILE 179 HB 0.03 0.06 -0.05 -0.04 1.89 1.89 3i83A1 ILE 179 HG12 -0.00 0.16 -0.14 -0.04 1.49 1.47 3i83A1 ILE 179 HG13 -0.01 -0.07 -0.19 -0.04 1.21 0.90 3i83A1 ILE 179 HG23 0.07 0.04 -0.26 -0.04 0.93 0.75 3i83A1 ILE 179 HD13 0.00 -0.02 -0.23 -0.04 0.88 0.60 3i83A1 THR 180 H 0.03 0.21 -0.22 -0.55 8.28 7.75 3i83A1 THR 180 HA -0.06 0.03 0.45 -0.75 4.39 4.05 3i83A1 THR 180 HB -0.28 0.08 0.11 -0.04 4.32 4.18 3i83A1 THR 180 HG23 -0.31 0.01 -0.05 -0.04 1.22 0.82 3i83A1 THR 181 H 0.13 0.14 -0.16 -0.55 8.28 7.84 3i83A1 THR 181 HA 0.33 0.12 0.51 -0.75 4.39 4.60 3i83A1 THR 181 HB 0.16 0.04 0.12 -0.04 4.32 4.60 3i83A1 THR 181 HG23 0.13 0.02 -0.13 -0.04 1.22 1.20 3i83A1 ALA 182 H 0.09 0.47 -0.15 -0.55 8.40 8.26 3i83A1 ALA 182 HA 0.10 0.02 0.49 -0.75 4.34 4.19 3i83A1 ALA 182 HB3 0.06 0.03 0.01 -0.04 1.41 1.47 3i83A1 ARG 183 H -0.00 0.47 -0.20 -0.55 8.46 8.17 3i83A1 ARG 183 HA -0.08 0.00 0.47 -0.75 4.34 3.97 3i83A1 ARG 183 HB2 -0.21 0.15 0.25 -0.04 1.90 2.05 3i83A1 ARG 183 HB3 -0.34 -0.05 0.04 -0.04 1.80 1.42 3i83A1 ARG 183 HG2 -0.14 -0.02 0.06 -0.04 1.67 1.53 3i83A1 ARG 183 HG3 -0.09 0.14 0.02 -0.04 1.67 1.69 3i83A1 ARG 183 HD2 -0.18 -0.14 0.04 -0.04 3.22 2.89 3i83A1 ARG 183 HD3 -0.22 0.24 0.12 -0.04 3.22 3.32 3i83A1 TRP 184 H 0.12 0.59 -0.03 -0.55 7.97 8.10 3i83A1 TRP 184 HA 0.01 -0.03 0.58 -0.75 4.62 4.43 3i83A1 TRP 184 HB2 0.03 0.14 0.20 -0.04 3.23 3.57 3i83A1 TRP 184 HB3 0.03 -0.03 0.01 -0.04 3.23 3.20 3i83A1 TRP 184 HD1 -0.09 0.04 -0.10 -0.04 7.22 7.03 3i83A1 TRP 184 HE1 -0.04 0.02 -0.03 -0.04 10.20 10.11 3i83A1 TRP 184 HE3 0.01 -0.07 0.03 -0.04 7.59 7.52 3i83A1 TRP 184 HZ2 0.01 0.04 -0.07 -0.04 7.44 7.37 3i83A1 TRP 184 HZ3 -0.01 -0.05 -0.01 -0.04 7.13 7.02 3i83A1 TRP 184 HH2 -0.01 0.03 -0.05 -0.04 7.19 7.11 3i83A1 GLN 185 H 0.21 0.66 -0.18 -0.55 8.47 8.61 3i83A1 GLN 185 HA 0.16 -0.02 0.39 -0.75 4.36 4.14 3i83A1 GLN 185 HB2 0.13 0.19 0.17 -0.04 2.15 2.59 3i83A1 GLN 185 HB3 0.11 0.06 0.08 -0.04 2.02 2.24 3i83A1 GLN 185 HG2 0.08 -0.04 -0.00 -0.04 2.40 2.40 3i83A1 GLN 185 HG3 0.09 -0.05 0.06 -0.04 2.39 2.46 3i83A1 GLN 185 HE21 0.03 -0.01 -0.03 -0.04 6.97 6.92 3i83A1 GLN 185 HE22 0.04 -0.01 -0.04 -0.04 7.69 7.64 3i83A1 LYS 186 H 0.10 0.56 -0.12 -0.55 8.42 8.40 3i83A1 LYS 186 HA 0.15 0.02 0.56 -0.75 4.32 4.29 3i83A1 LYS 186 HB2 0.07 0.10 0.14 -0.04 1.87 2.14 3i83A1 LYS 186 HB3 -0.02 0.10 0.13 -0.04 1.79 1.95 3i83A1 LYS 186 HG2 0.01 -0.16 0.01 -0.04 1.46 1.28 3i83A1 LYS 186 HG3 0.09 -0.01 0.09 -0.04 1.46 1.59 3i83A1 LYS 186 HD2 -0.71 0.05 -0.04 -0.04 1.69 0.94 3i83A1 LYS 186 HD3 -0.29 0.04 0.02 -0.04 1.68 1.41 3i83A1 LYS 186 HE2 -0.45 0.10 0.04 -0.04 2.99 2.64 3i83A1 LYS 186 HE3 -0.17 -0.13 0.03 -0.04 2.99 2.68 3i83A1 CYS 187 H 0.08 0.54 -0.28 -0.55 8.50 8.29 3i83A1 CYS 187 HA 0.05 -0.15 0.33 -0.75 4.58 4.06 3i83A1 CYS 187 HB2 -0.13 0.12 0.13 -0.04 2.97 3.05 3i83A1 CYS 187 HB3 0.19 0.23 0.18 -0.04 2.97 3.53 3i83A1 VAL 188 H 0.18 0.50 -0.28 -0.55 8.24 8.09 3i83A1 VAL 188 HA 0.10 0.01 0.39 -0.75 4.13 3.87 3i83A1 VAL 188 HB 0.16 0.21 0.11 -0.04 2.12 2.56 3i83A1 VAL 188 HG13 0.08 -0.03 -0.12 -0.04 0.97 0.86 3i83A1 VAL 188 HG23 0.13 0.05 0.00 -0.04 0.95 1.09 3i83A1 TRP 189 H 0.33 0.39 -0.27 -0.55 7.97 7.87 3i83A1 TRP 189 HA 0.14 0.10 0.60 -0.75 4.62 4.71 3i83A1 TRP 189 HB2 0.07 0.06 0.12 -0.04 3.23 3.44 3i83A1 TRP 189 HB3 0.06 0.06 0.18 -0.04 3.23 3.49 3i83A1 TRP 189 HD1 0.07 0.03 0.02 -0.04 7.22 7.31 3i83A1 TRP 189 HE1 -0.30 0.08 0.00 -0.04 10.20 9.94 3i83A1 TRP 189 HE3 0.08 -0.02 -0.30 -0.04 7.59 7.31 3i83A1 TRP 189 HZ2 -0.56 0.06 -0.02 -0.04 7.44 6.88 3i83A1 TRP 189 HZ3 0.11 -0.11 -0.05 -0.04 7.13 7.04 3i83A1 TRP 189 HH2 0.07 -0.01 -0.07 -0.04 7.19 7.13 3i83A1 ASN 190 H 0.33 0.57 0.13 -0.55 8.53 9.02 3i83A1 ASN 190 HA 0.37 -0.01 0.13 -0.75 4.76 4.49 3i83A1 ASN 190 HB2 0.19 -0.10 0.10 -0.04 2.88 3.03 3i83A1 ASN 190 HB3 0.45 0.00 0.07 -0.04 2.79 3.26 3i83A1 ASN 190 HD21 0.01 0.01 -0.10 -0.04 7.03 6.91 3i83A1 ASN 190 HD22 0.07 0.06 -0.03 -0.04 7.74 7.80 3i83A1 ALA 191 H 0.05 0.78 -0.09 -0.55 8.40 8.59 3i83A1 ALA 191 HA -0.01 -0.02 0.39 -0.75 4.34 3.94 3i83A1 ALA 191 HB3 0.00 0.04 0.04 -0.04 1.41 1.45 3i83A1 ALA 192 H -0.19 0.28 -0.43 -0.55 8.40 7.52 3i83A1 ALA 192 HA -0.34 0.15 0.92 -0.75 4.34 4.31 3i83A1 ALA 192 HB3 -0.61 0.02 0.11 -0.04 1.41 0.88 3i83A1 PHE 193 H -0.54 0.55 0.14 -0.55 8.34 7.94 3i83A1 PHE 193 HA -0.33 0.08 0.24 -0.75 4.62 3.85 3i83A1 PHE 193 HB2 -1.58 0.03 0.09 -0.04 3.15 1.66 3i83A1 PHE 193 HB3 -0.55 -0.04 0.02 -0.04 3.06 2.45 3i83A1 PHE 193 HD2 -1.43 0.02 0.05 -0.04 7.28 5.87 3i83A1 PHE 193 HE2 -0.43 0.03 -0.00 -0.04 7.38 6.93 3i83A1 PHE 193 HZ -0.27 0.03 -0.03 -0.04 7.32 7.01 3i83A1 ASN 194 H -0.04 0.42 -0.10 -0.55 8.53 8.26 3i83A1 ASN 194 HA 0.08 -0.08 0.34 -0.75 4.76 4.34 3i83A1 ASN 194 HB2 0.04 0.35 0.19 -0.04 2.88 3.42 3i83A1 ASN 194 HB3 0.05 -0.11 0.05 -0.04 2.79 2.74 3i83A1 ASN 194 HD21 0.18 0.01 0.07 -0.04 7.03 7.25 3i83A1 ASN 194 HD22 0.09 0.02 0.04 -0.04 7.74 7.85 3i83A1 PRO 195 HA -0.06 0.03 0.45 -0.51 4.44 4.35 3i83A1 PRO 195 HB2 -0.03 0.07 -0.03 -0.04 2.28 2.25 3i83A1 PRO 195 HB3 -0.02 -0.04 0.06 -0.04 2.02 1.99 3i83A1 PRO 195 HG2 -0.09 0.21 0.03 -0.04 2.03 2.15 3i83A1 PRO 195 HG3 -0.02 0.02 0.05 -0.04 2.03 2.03 3i83A1 PRO 195 HD2 -0.08 0.09 -0.36 -0.04 3.68 3.29 3i83A1 PRO 195 HD3 -0.01 0.01 0.06 -0.04 3.65 3.67 3i83A1 LEU 196 H -0.11 0.52 -0.22 -0.55 8.37 8.02 3i83A1 LEU 196 HA -0.01 0.03 0.47 -0.75 4.35 4.08 3i83A1 LEU 196 HB2 -0.16 0.11 0.06 -0.04 1.64 1.60 3i83A1 LEU 196 HB3 -0.03 -0.03 -0.02 -0.04 1.64 1.51 3i83A1 LEU 196 HG 0.12 -0.02 -0.01 -0.04 1.64 1.69 3i83A1 LEU 196 HD13 -0.15 0.06 -0.01 -0.04 0.93 0.79 3i83A1 LEU 196 HD23 -0.42 -0.01 -0.12 -0.04 0.89 0.30 3i83A1 SER 197 H -0.01 0.54 -0.24 -0.55 8.46 8.20 3i83A1 SER 197 HA 0.02 0.07 0.41 -0.75 4.49 4.24 3i83A1 SER 197 HB2 0.04 0.06 0.11 -0.04 3.95 4.11 3i83A1 SER 197 HB3 0.07 0.06 0.14 -0.04 3.93 4.16 3i83A1 VAL 198 H -0.07 0.29 -0.23 -0.55 8.24 7.68 3i83A1 VAL 198 HA -0.20 0.10 0.60 -0.75 4.13 3.89 3i83A1 VAL 198 HB -0.20 0.04 0.15 -0.04 2.12 2.07 3i83A1 VAL 198 HG13 -0.86 0.01 -0.09 -0.04 0.97 -0.02 3i83A1 VAL 198 HG23 -0.10 -0.01 -0.17 -0.04 0.95 0.62 3i83A1 LEU 199 H -0.10 0.64 0.11 -0.55 8.37 8.47 3i83A1 LEU 199 HA -0.11 0.08 0.38 -0.75 4.35 3.94 3i83A1 LEU 199 HB2 -0.03 0.05 0.10 -0.04 1.64 1.72 3i83A1 LEU 199 HB3 -0.02 -0.00 0.01 -0.04 1.64 1.58 3i83A1 LEU 199 HG -0.09 -0.04 0.05 -0.04 1.64 1.51 3i83A1 LEU 199 HD13 -0.01 -0.01 -0.05 -0.04 0.93 0.83 3i83A1 LEU 199 HD23 -0.06 0.00 -0.13 -0.04 0.89 0.66 3i83A1 SER 200 H -0.03 0.38 -0.31 -0.55 8.46 7.96 3i83A1 SER 200 HA 0.00 0.11 0.61 -0.75 4.49 4.46 3i83A1 SER 200 HB2 0.02 -0.03 0.09 -0.04 3.95 3.99 3i83A1 SER 200 HB3 0.02 0.02 0.10 -0.04 3.93 4.02 3i83A1 GLY 201 H -0.02 0.46 -0.49 -0.55 8.43 7.84 3i83A1 GLY 201 HA2 0.08 0.06 0.27 -0.51 4.01 3.91 3i83A1 GLY 201 HA3 0.05 0.07 0.48 -0.51 4.01 4.10 3i83A1 GLY 202 H 0.02 0.17 -0.07 -0.55 8.43 8.01 3i83A1 GLY 202 HA2 0.05 0.02 0.27 -0.51 4.01 3.84 3i83A1 GLY 202 HA3 0.06 0.14 0.73 -0.51 4.01 4.42 3i83A1 LEU 203 H 0.03 0.06 0.03 -0.55 8.37 7.94 3i83A1 LEU 203 HA 0.03 0.08 0.42 -0.75 4.35 4.13 3i83A1 LEU 203 HB2 0.04 -0.03 0.02 -0.04 1.64 1.63 3i83A1 LEU 203 HB3 0.05 -0.01 0.01 -0.04 1.64 1.65 3i83A1 LEU 203 HG 0.03 0.11 -0.08 -0.04 1.64 1.66 3i83A1 LEU 203 HD13 0.04 -0.01 -0.11 -0.04 0.93 0.80 3i83A1 LEU 203 HD23 0.03 0.00 -0.05 -0.04 0.89 0.83 3i83A1 ASP 204 H 0.04 0.09 0.17 -0.55 8.40 8.15 3i83A1 ASP 204 HA 0.04 0.28 0.74 -0.75 4.63 4.95 3i83A1 ASP 204 HB2 0.06 -0.17 0.07 -0.04 2.71 2.62 3i83A1 ASP 204 HB3 0.03 0.14 -0.01 -0.04 2.70 2.82 3i83A1 THR 205 H 0.09 0.39 0.33 -0.55 8.28 8.55 3i83A1 THR 205 HA 0.04 0.04 0.28 -0.75 4.39 4.00 3i83A1 THR 205 HB -0.30 0.07 -0.01 -0.04 4.32 4.05 3i83A1 THR 205 HG23 0.03 0.05 0.07 -0.04 1.22 1.32 3i83A1 LEU 206 H 0.05 0.03 -0.13 -0.55 8.37 7.78 3i83A1 LEU 206 HA 0.02 0.15 0.39 -0.75 4.35 4.15 3i83A1 LEU 206 HB2 0.06 0.08 0.08 -0.04 1.64 1.82 3i83A1 LEU 206 HB3 0.06 -0.04 0.03 -0.04 1.64 1.65 3i83A1 LEU 206 HG 0.11 -0.06 -0.05 -0.04 1.64 1.60 3i83A1 LEU 206 HD13 0.15 0.05 0.06 -0.04 0.93 1.15 3i83A1 LEU 206 HD23 0.08 0.03 0.01 -0.04 0.89 0.97 3i83A1 ASP 207 H 0.06 0.09 -0.14 -0.55 8.40 7.86 3i83A1 ASP 207 HA 0.06 0.10 0.53 -0.75 4.63 4.57 3i83A1 ASP 207 HB2 0.05 0.02 0.11 -0.04 2.71 2.84 3i83A1 ASP 207 HB3 0.05 0.05 -0.05 -0.04 2.70 2.70 3i83A1 ILE 208 H 0.08 0.35 -0.32 -0.55 8.25 7.82 3i83A1 ILE 208 HA 0.06 0.06 0.32 -0.75 4.18 3.87 3i83A1 ILE 208 HB 0.23 0.07 0.06 -0.04 1.89 2.21 3i83A1 ILE 208 HG12 0.05 0.01 -0.14 -0.04 1.49 1.37 3i83A1 ILE 208 HG13 0.08 0.07 -0.16 -0.04 1.21 1.16 3i83A1 ILE 208 HG23 -0.05 -0.02 -0.20 -0.04 0.93 0.62 3i83A1 ILE 208 HD13 0.11 -0.02 -0.28 -0.04 0.88 0.64 3i83A1 LEU 209 H 0.11 0.56 -0.06 -0.55 8.37 8.44 3i83A1 LEU 209 HA -0.00 -0.02 0.23 -0.75 4.35 3.80 3i83A1 LEU 209 HB2 0.18 -0.03 0.06 -0.04 1.64 1.82 3i83A1 LEU 209 HB3 -0.16 0.11 0.09 -0.04 1.64 1.64 3i83A1 LEU 209 HG -0.63 0.01 -0.18 -0.04 1.64 0.79 3i83A1 LEU 209 HD13 -0.04 -0.03 0.02 -0.04 0.93 0.83 3i83A1 LEU 209 HD23 -0.71 0.02 -0.05 -0.04 0.89 0.10 3i83A1 SER 210 H 0.07 0.55 -0.16 -0.55 8.46 8.37 3i83A1 SER 210 HA 0.30 0.04 0.35 -0.75 4.49 4.42 3i83A1 SER 210 HB2 0.16 -0.04 0.07 -0.04 3.95 4.09 3i83A1 SER 210 HB3 0.26 0.01 0.11 -0.04 3.93 4.27 3i83A1 THR 211 H 0.07 0.30 -0.39 -0.55 8.28 7.71 3i83A1 THR 211 HA 0.06 0.15 0.75 -0.75 4.39 4.59 3i83A1 THR 211 HB 0.04 -0.05 0.11 -0.04 4.32 4.38 3i83A1 THR 211 HG23 0.05 -0.00 -0.01 -0.04 1.22 1.22 3i83A1 GLN 212 H 0.05 0.49 -0.12 -0.55 8.47 8.34 3i83A1 GLN 212 HA 0.06 0.16 0.91 -0.75 4.36 4.73 3i83A1 GLN 212 HB2 0.10 0.11 0.13 -0.04 2.15 2.46 3i83A1 GLN 212 HB3 0.16 -0.19 0.19 -0.04 2.02 2.15 3i83A1 GLN 212 HG2 0.04 -0.01 -0.40 -0.04 2.40 1.99 3i83A1 GLN 212 HG3 0.05 -0.02 -0.04 -0.04 2.39 2.34 3i83A1 GLN 212 HE21 -0.01 -0.02 0.02 -0.04 6.97 6.91 3i83A1 GLN 212 HE22 0.01 -0.02 -0.07 -0.04 7.69 7.57 3i83A1 GLU 213 H 0.06 0.31 -0.13 -0.55 8.60 8.30 3i83A1 GLU 213 HA -0.01 0.04 0.43 -0.75 4.29 3.99 3i83A1 GLU 213 HB2 0.13 0.32 0.15 -0.04 2.09 2.65 3i83A1 GLU 213 HB3 0.08 -0.05 0.05 -0.04 1.99 2.03 3i83A1 GLU 213 HG2 0.05 -0.09 -0.15 -0.04 2.34 2.11 3i83A1 GLU 213 HG3 0.05 -0.02 0.06 -0.04 2.34 2.39 3i83A1 GLY 214 H 0.04 0.16 -0.17 -0.55 8.43 7.92 3i83A1 GLY 214 HA2 0.01 0.07 0.42 -0.51 4.01 4.00 3i83A1 GLY 214 HA3 0.04 0.09 0.27 -0.51 4.01 3.90 3i83A1 PHE 215 H 0.15 0.20 -0.23 -0.55 8.34 7.90 3i83A1 PHE 215 HA -0.13 0.03 0.39 -0.75 4.62 4.15 3i83A1 PHE 215 HB2 -0.03 0.00 0.08 -0.04 3.15 3.16 3i83A1 PHE 215 HB3 -0.07 0.17 0.15 -0.04 3.06 3.26 3i83A1 PHE 215 HD2 -0.02 0.01 0.01 -0.04 7.28 7.23 3i83A1 PHE 215 HE2 0.05 -0.01 -0.02 -0.04 7.38 7.35 3i83A1 PHE 215 HZ -0.00 0.01 -0.03 -0.04 7.32 7.25 3i83A1 VAL 216 H -0.10 0.58 -0.03 -0.55 8.24 8.15 3i83A1 VAL 216 HA -0.55 -0.01 0.43 -0.75 4.13 3.25 3i83A1 VAL 216 HB -0.20 0.13 0.15 -0.04 2.12 2.15 3i83A1 VAL 216 HG13 -0.51 -0.02 -0.12 -0.04 0.97 0.28 3i83A1 VAL 216 HG23 -0.40 0.03 -0.09 -0.04 0.95 0.45 3i83A1 ARG 217 H -0.12 0.66 -0.16 -0.55 8.46 8.29 3i83A1 ARG 217 HA -0.10 -0.02 0.40 -0.75 4.34 3.87 3i83A1 ARG 217 HB2 -0.05 0.14 0.17 -0.04 1.90 2.11 3i83A1 ARG 217 HB3 -0.05 -0.06 0.01 -0.04 1.80 1.65 3i83A1 ARG 217 HG2 -0.02 -0.08 0.00 -0.04 1.67 1.54 3i83A1 ARG 217 HG3 -0.03 0.16 0.07 -0.04 1.67 1.83 3i83A1 ARG 217 HD2 0.01 -0.00 -0.12 -0.04 3.22 3.07 3i83A1 ARG 217 HD3 0.00 -0.03 -0.03 -0.04 3.22 3.12 3i83A1 ALA 218 H -0.17 0.52 -0.15 -0.55 8.40 8.06 3i83A1 ALA 218 HA -0.18 0.01 0.43 -0.75 4.34 3.84 3i83A1 ALA 218 HB3 -0.56 0.02 0.11 -0.04 1.41 0.94 3i83A1 ILE 219 H -0.36 0.61 -0.12 -0.55 8.25 7.83 3i83A1 ILE 219 HA -0.15 -0.08 0.55 -0.75 4.18 3.75 3i83A1 ILE 219 HB -0.40 0.17 0.16 -0.04 1.89 1.78 3i83A1 ILE 219 HG12 -0.26 -0.11 -0.08 -0.04 1.49 1.00 3i83A1 ILE 219 HG13 -0.60 0.09 0.05 -0.04 1.21 0.70 3i83A1 ILE 219 HG23 -0.18 -0.00 -0.22 -0.04 0.93 0.49 3i83A1 ILE 219 HD13 -0.93 0.01 -0.03 -0.04 0.88 -0.12 3i83A1 MET 220 H -0.20 0.62 -0.02 -0.55 8.47 8.32 3i83A1 MET 220 HA -0.06 0.04 0.49 -0.75 4.52 4.24 3i83A1 MET 220 HB2 -0.09 0.10 0.20 -0.04 2.15 2.32 3i83A1 MET 220 HB3 -0.03 -0.11 -0.00 -0.04 2.03 1.85 3i83A1 MET 220 HG2 -0.08 0.24 0.10 -0.04 2.63 2.85 3i83A1 MET 220 HG3 -0.22 0.15 0.11 -0.04 2.56 2.56 3i83A1 MET 220 HE3 -0.05 -0.02 -0.07 -0.04 2.10 1.92 3i83A1 GLN 221 H -0.09 0.65 -0.13 -0.55 8.47 8.36 3i83A1 GLN 221 HA -0.03 -0.01 0.50 -0.75 4.36 4.07 3i83A1 GLN 221 HB2 -0.06 0.11 0.16 -0.04 2.15 2.32 3i83A1 GLN 221 HB3 -0.03 -0.03 0.07 -0.04 2.02 1.99 3i83A1 GLN 221 HG2 -0.05 0.16 0.09 -0.04 2.40 2.56 3i83A1 GLN 221 HG3 -0.04 -0.02 -0.00 -0.04 2.39 2.29 3i83A1 GLN 221 HE21 -0.01 -0.01 0.02 -0.04 6.97 6.93 3i83A1 GLN 221 HE22 -0.02 0.01 -0.01 -0.04 7.69 7.64 3i83A1 GLU 222 H -0.05 0.47 -0.14 -0.55 8.60 8.33 3i83A1 GLU 222 HA -0.01 0.07 0.51 -0.75 4.29 4.11 3i83A1 GLU 222 HB2 -0.01 0.12 0.23 -0.04 2.09 2.39 3i83A1 GLU 222 HB3 0.02 -0.06 0.02 -0.04 1.99 1.93 3i83A1 GLU 222 HG2 0.04 0.17 0.16 -0.04 2.34 2.68 3i83A1 GLU 222 HG3 0.03 0.21 0.17 -0.04 2.34 2.70 3i83A1 ILE 223 H -0.01 0.57 -0.09 -0.55 8.25 8.18 3i83A1 ILE 223 HA 0.08 0.00 0.38 -0.75 4.18 3.89 3i83A1 ILE 223 HB 0.06 0.13 0.15 -0.04 1.89 2.18 3i83A1 ILE 223 HG12 0.02 0.14 0.01 -0.04 1.49 1.63 3i83A1 ILE 223 HG13 0.06 0.04 -0.11 -0.04 1.21 1.15 3i83A1 ILE 223 HG23 0.31 -0.03 -0.23 -0.04 0.93 0.94 3i83A1 ILE 223 HD13 0.15 -0.02 -0.04 -0.04 0.88 0.92 3i83A1 ARG 224 H -0.01 0.56 -0.20 -0.55 8.46 8.25 3i83A1 ARG 224 HA -0.04 -0.02 0.37 -0.75 4.34 3.90 3i83A1 ARG 224 HB2 0.00 -0.03 0.10 -0.04 1.90 1.94 3i83A1 ARG 224 HB3 -0.02 0.13 0.21 -0.04 1.80 2.07 3i83A1 ARG 224 HG2 -0.04 0.03 -0.15 -0.04 1.67 1.48 3i83A1 ARG 224 HG3 -0.02 -0.09 0.04 -0.04 1.67 1.56 3i83A1 ARG 224 HD2 0.00 -0.11 -0.00 -0.04 3.22 3.07 3i83A1 ARG 224 HD3 -0.01 0.01 0.01 -0.04 3.22 3.19 3i83A1 ALA 225 H -0.06 0.57 -0.12 -0.55 8.40 8.25 3i83A1 ALA 225 HA -0.09 -0.01 0.48 -0.75 4.34 3.97 3i83A1 ALA 225 HB3 -0.05 0.01 0.12 -0.04 1.41 1.45 3i83A1 VAL 226 H -0.13 0.62 -0.10 -0.55 8.24 8.08 3i83A1 VAL 226 HA -0.18 0.05 0.40 -0.75 4.13 3.65 3i83A1 VAL 226 HB -0.19 0.05 0.10 -0.04 2.12 2.04 3i83A1 VAL 226 HG13 -0.15 0.03 -0.25 -0.04 0.97 0.56 3i83A1 VAL 226 HG23 -0.02 0.05 -0.02 -0.04 0.95 0.91 3i83A1 ALA 227 H -0.54 0.62 -0.13 -0.55 8.40 7.80 3i83A1 ALA 227 HA -1.76 -0.02 0.36 -0.75 4.34 2.17 3i83A1 ALA 227 HB3 -0.50 0.06 0.09 -0.04 1.41 1.03 3i83A1 ALA 228 H -0.24 0.52 -0.15 -0.55 8.40 7.98 3i83A1 ALA 228 HA -0.14 -0.05 0.23 -0.75 4.34 3.63 3i83A1 ALA 228 HB3 -0.10 0.02 0.11 -0.04 1.41 1.40 3i83A1 ALA 229 H -0.18 0.48 -0.24 -0.55 8.40 7.92 3i83A1 ALA 229 HA -0.08 0.02 0.41 -0.75 4.34 3.94 3i83A1 ALA 229 HB3 -0.09 0.02 0.10 -0.04 1.41 1.40 3i83A1 ASN 230 H -0.22 0.39 -0.38 -0.55 8.53 7.78 3i83A1 ASN 230 HA 0.00 0.15 0.84 -0.75 4.76 5.00 3i83A1 ASN 230 HB2 -0.23 0.10 0.11 -0.04 2.88 2.81 3i83A1 ASN 230 HB3 0.19 -0.11 0.14 -0.04 2.79 2.97 3i83A1 ASN 230 HD21 0.01 0.18 -0.10 -0.04 7.03 7.08 3i83A1 ASN 230 HD22 -0.20 0.45 -0.04 -0.04 7.74 7.92 3i83A1 GLY 231 H -0.11 0.51 -0.39 -0.55 8.43 7.90 3i83A1 GLY 231 HA2 -0.14 0.04 0.32 -0.51 4.01 3.72 3i83A1 GLY 231 HA3 -0.16 0.02 0.44 -0.51 4.01 3.81 3i83A1 HIS 232 H -0.12 0.57 -0.20 -0.55 8.41 8.12 3i83A1 HIS 232 HA -0.01 0.14 0.75 -0.75 4.63 4.76 3i83A1 HIS 232 HB2 -0.16 0.04 0.01 -0.04 3.26 3.12 3i83A1 HIS 232 HB3 0.13 -0.14 0.05 -0.04 3.20 3.19 3i83A1 HIS 232 HD2 0.12 0.27 -0.23 -0.04 6.97 7.09 3i83A1 HIS 232 HE1 0.05 -0.01 0.06 -0.04 7.75 7.81 3i83A1 PRO 233 HA -0.08 -0.00 0.39 -0.51 4.44 4.23 3i83A1 PRO 233 HB2 -0.04 0.05 -0.03 -0.04 2.28 2.23 3i83A1 PRO 233 HB3 -0.07 0.02 0.10 -0.04 2.02 2.03 3i83A1 PRO 233 HG2 -0.04 -0.01 -0.00 -0.04 2.03 1.94 3i83A1 PRO 233 HG3 -0.06 0.05 0.01 -0.04 2.03 1.99 3i83A1 PRO 233 HD2 -0.11 0.20 -0.11 -0.04 3.68 3.62 3i83A1 PRO 233 HD3 -0.11 0.13 -0.16 -0.04 3.65 3.47 3i83A1 LEU 234 H -0.03 0.12 0.16 -0.55 8.37 8.07 3i83A1 LEU 234 HA 0.04 0.19 0.73 -0.75 4.35 4.56 3i83A1 LEU 234 HB2 0.02 -0.02 -0.01 -0.04 1.64 1.59 3i83A1 LEU 234 HB3 0.05 -0.02 0.09 -0.04 1.64 1.72 3i83A1 LEU 234 HG -0.02 0.02 0.02 -0.04 1.64 1.62 3i83A1 LEU 234 HD13 0.10 -0.02 -0.12 -0.04 0.93 0.84 3i83A1 LEU 234 HD23 0.14 0.01 -0.17 -0.04 0.89 0.83 3i83A1 PRO 235 HA 0.01 0.10 0.36 -0.51 4.44 4.40 3i83A1 PRO 235 HB2 0.02 -0.09 0.02 -0.04 2.28 2.19 3i83A1 PRO 235 HB3 0.01 0.06 0.10 -0.04 2.02 2.15 3i83A1 PRO 235 HG2 0.03 0.05 0.05 -0.04 2.03 2.12 3i83A1 PRO 235 HG3 0.02 0.10 0.05 -0.04 2.03 2.16 3i83A1 PRO 235 HD2 0.04 0.06 0.18 -0.04 3.68 3.92 3i83A1 PRO 235 HD3 0.04 0.20 0.20 -0.04 3.65 4.05 3i83A1 GLU 236 H 0.00 0.18 0.20 -0.55 8.60 8.43 3i83A1 GLU 236 HA 0.00 0.14 0.45 -0.75 4.29 4.13 3i83A1 GLU 236 HB2 -0.00 0.07 0.15 -0.04 2.09 2.27 3i83A1 GLU 236 HB3 0.00 -0.04 0.10 -0.04 1.99 2.01 3i83A1 GLU 236 HG2 0.00 -0.03 -0.19 -0.04 2.34 2.08 3i83A1 GLU 236 HG3 -0.00 0.03 0.07 -0.04 2.34 2.40 3i83A1 ASP 237 H 0.01 0.07 -0.26 -0.55 8.40 7.68 3i83A1 ASP 237 HA 0.02 0.16 0.69 -0.75 4.63 4.74 3i83A1 ASP 237 HB2 0.02 -0.01 0.11 -0.04 2.71 2.79 3i83A1 ASP 237 HB3 0.01 0.05 0.04 -0.04 2.70 2.76 3i83A1 ILE 238 H 0.02 0.56 -0.42 -0.55 8.25 7.87 3i83A1 ILE 238 HA 0.04 0.02 0.12 -0.75 4.18 3.61 3i83A1 ILE 238 HB 0.04 0.04 0.08 -0.04 1.89 2.01 3i83A1 ILE 238 HG12 0.08 0.04 0.03 -0.04 1.49 1.59 3i83A1 ILE 238 HG13 0.08 -0.02 -0.09 -0.04 1.21 1.14 3i83A1 ILE 238 HG23 0.03 0.05 -0.02 -0.04 0.93 0.95 3i83A1 ILE 238 HD13 0.06 -0.01 0.05 -0.04 0.88 0.94 3i83A1 VAL 239 H 0.03 0.19 -0.18 -0.55 8.24 7.73 3i83A1 VAL 239 HA 0.04 0.10 0.43 -0.75 4.13 3.94 3i83A1 VAL 239 HB 0.01 0.01 0.07 -0.04 2.12 2.18 3i83A1 VAL 239 HG13 -0.01 0.01 -0.06 -0.04 0.97 0.88 3i83A1 VAL 239 HG23 0.00 0.02 -0.07 -0.04 0.95 0.85 3i83A1 GLU 240 H 0.03 0.14 -0.13 -0.55 8.60 8.10 3i83A1 GLU 240 HA 0.05 0.05 0.41 -0.75 4.29 4.05 3i83A1 GLU 240 HB2 0.03 0.07 0.11 -0.04 2.09 2.26 3i83A1 GLU 240 HB3 0.04 0.02 0.02 -0.04 1.99 2.03 3i83A1 GLU 240 HG2 0.02 -0.03 0.07 -0.04 2.34 2.36 3i83A1 GLU 240 HG3 0.02 0.04 0.03 -0.04 2.34 2.40 3i83A1 LYS 241 H 0.04 0.53 -0.20 -0.55 8.42 8.25 3i83A1 LYS 241 HA 0.05 0.04 0.39 -0.75 4.32 4.03 3i83A1 LYS 241 HB2 0.04 0.13 0.05 -0.04 1.87 2.05 3i83A1 LYS 241 HB3 0.04 0.01 -0.10 -0.04 1.79 1.70 3i83A1 LYS 241 HG2 0.02 -0.01 0.01 -0.04 1.46 1.44 3i83A1 LYS 241 HG3 0.02 -0.02 -0.04 -0.04 1.46 1.39 3i83A1 LYS 241 HD2 0.01 -0.02 -0.05 -0.04 1.69 1.59 3i83A1 LYS 241 HD3 0.01 0.01 -0.07 -0.04 1.68 1.59 3i83A1 LYS 241 HE2 0.01 0.00 -0.02 -0.04 2.99 2.94 3i83A1 LYS 241 HE3 -0.01 0.01 -0.04 -0.04 2.99 2.92 3i83A1 ASN 242 H 0.09 0.52 -0.12 -0.55 8.53 8.47 3i83A1 ASN 242 HA 0.15 0.01 0.48 -0.75 4.76 4.64 3i83A1 ASN 242 HB2 0.14 0.15 0.20 -0.04 2.88 3.33 3i83A1 ASN 242 HB3 0.28 -0.05 -0.00 -0.04 2.79 2.98 3i83A1 ASN 242 HD21 0.13 -0.04 0.02 -0.04 7.03 7.10 3i83A1 ASN 242 HD22 0.11 0.50 0.12 -0.04 7.74 8.43 3i83A1 VAL 243 H 0.09 0.57 -0.15 -0.55 8.24 8.20 3i83A1 VAL 243 HA 0.05 0.00 0.38 -0.75 4.13 3.82 3i83A1 VAL 243 HB 0.10 0.08 0.15 -0.04 2.12 2.41 3i83A1 VAL 243 HG13 0.16 -0.01 -0.08 -0.04 0.97 1.01 3i83A1 VAL 243 HG23 0.03 0.03 0.00 -0.04 0.95 0.97 3i83A1 ALA 244 H 0.11 0.62 -0.05 -0.55 8.40 8.54 3i83A1 ALA 244 HA 0.23 0.02 0.28 -0.75 4.34 4.11 3i83A1 ALA 244 HB3 0.08 0.01 0.10 -0.04 1.41 1.55 3i83A1 SER 245 H 0.08 0.57 -0.14 -0.55 8.46 8.43 3i83A1 SER 245 HA 0.04 0.02 0.31 -0.75 4.49 4.10 3i83A1 SER 245 HB2 0.02 0.01 0.09 -0.04 3.95 4.02 3i83A1 SER 245 HB3 0.05 0.07 0.13 -0.04 3.93 4.14 3i83A1 THR 246 H 0.09 0.45 -0.28 -0.55 8.28 7.99 3i83A1 THR 246 HA 0.02 0.00 0.43 -0.75 4.39 4.08 3i83A1 THR 246 HB -0.01 0.08 0.12 -0.04 4.32 4.47 3i83A1 THR 246 HG23 -0.30 -0.04 -0.07 -0.04 1.22 0.77 3i83A1 TYR 247 H 0.11 0.53 -0.13 -0.55 8.29 8.25 3i83A1 TYR 247 HA 0.04 -0.03 0.46 -0.75 4.56 4.27 3i83A1 TYR 247 HB2 0.04 0.15 0.16 -0.04 3.06 3.36 3i83A1 TYR 247 HB3 0.03 -0.03 -0.02 -0.04 2.98 2.92 3i83A1 TYR 247 HD2 0.04 0.02 -0.05 -0.04 7.15 7.12 3i83A1 TYR 247 HE2 0.04 -0.05 -0.05 -0.04 6.85 6.76 3i83A1 LYS 248 H 0.12 0.27 -0.43 -0.55 8.42 7.82 3i83A1 LYS 248 HA 0.07 0.09 0.65 -0.75 4.32 4.38 3i83A1 LYS 248 HB2 0.05 0.05 0.09 -0.04 1.87 2.02 3i83A1 LYS 248 HB3 0.03 -0.08 0.06 -0.04 1.79 1.77 3i83A1 LYS 248 HG2 0.08 0.14 -0.02 -0.04 1.46 1.63 3i83A1 LYS 248 HG3 0.04 -0.08 -0.02 -0.04 1.46 1.35 3i83A1 LYS 248 HD2 0.06 0.14 -0.18 -0.04 1.69 1.67 3i83A1 LYS 248 HD3 0.04 -0.05 -0.11 -0.04 1.68 1.52 3i83A1 LYS 248 HE2 0.02 0.00 0.01 -0.04 2.99 2.99 3i83A1 LYS 248 HE3 0.02 -0.01 -0.02 -0.04 2.99 2.94 3i83A1 MET 249 H 0.04 0.24 -0.13 -0.55 8.47 8.07 3i83A1 MET 249 HA 0.01 0.05 0.58 -0.75 4.52 4.41 3i83A1 MET 249 HB2 -0.04 -0.02 0.08 -0.04 2.15 2.13 3i83A1 MET 249 HB3 -0.01 0.01 0.12 -0.04 2.03 2.11 3i83A1 MET 249 HG2 0.00 0.25 -0.11 -0.04 2.63 2.74 3i83A1 MET 249 HG3 -0.01 -0.03 0.07 -0.04 2.56 2.55 3i83A1 MET 249 HE3 -0.15 -0.03 -0.03 -0.04 2.10 1.86 3i83A1 PRO 250 HA 0.05 0.12 0.55 -0.51 4.44 4.65 3i83A1 PRO 250 HB2 0.06 -0.02 0.00 -0.04 2.28 2.28 3i83A1 PRO 250 HB3 0.04 0.02 0.11 -0.04 2.02 2.15 3i83A1 PRO 250 HG2 0.01 -0.01 0.09 -0.04 2.03 2.08 3i83A1 PRO 250 HG3 0.02 0.07 0.09 -0.04 2.03 2.17 3i83A1 PRO 250 HD2 0.03 -0.00 0.19 -0.04 3.68 3.86 3i83A1 PRO 250 HD3 0.02 0.21 0.24 -0.04 3.65 4.08 3i83A1 PRO 251 HA 0.08 -0.13 0.50 -0.51 4.44 4.39 3i83A1 PRO 251 HB2 0.05 0.05 0.06 -0.04 2.28 2.40 3i83A1 PRO 251 HB3 0.05 -0.14 0.09 -0.04 2.02 1.99 3i83A1 PRO 251 HG2 0.04 0.05 0.09 -0.04 2.03 2.18 3i83A1 PRO 251 HG3 0.05 0.02 0.11 -0.04 2.03 2.17 3i83A1 PRO 251 HD2 0.04 0.08 0.21 -0.04 3.68 3.98 3i83A1 PRO 251 HD3 0.05 0.23 0.21 -0.04 3.65 4.10 3i83A1 TYR 252 H 0.16 -0.13 0.30 -0.55 8.29 8.07 3i83A1 TYR 252 HA 0.03 0.23 0.89 -0.75 4.56 4.95 3i83A1 TYR 252 HB2 0.03 0.29 -0.14 -0.04 3.06 3.20 3i83A1 TYR 252 HB3 0.06 -0.12 0.08 -0.04 2.98 2.96 3i83A1 TYR 252 HD2 0.14 -0.01 -0.16 -0.04 7.15 7.08 3i83A1 TYR 252 HE2 0.10 -0.10 -0.11 -0.04 6.85 6.71 3i83A1 LYS 253 H -0.49 0.27 0.14 -0.55 8.42 7.79 3i83A1 LYS 253 HA -0.12 0.12 0.83 -0.75 4.32 4.41 3i83A1 LYS 253 HB2 -0.11 0.06 0.00 -0.04 1.87 1.78 3i83A1 LYS 253 HB3 -0.23 0.01 0.15 -0.04 1.79 1.67 3i83A1 LYS 253 HG2 -0.12 0.01 -0.26 -0.04 1.46 1.04 3i83A1 LYS 253 HG3 -0.05 0.01 -0.08 -0.04 1.46 1.30 3i83A1 LYS 253 HD2 -0.08 -0.02 -0.05 -0.04 1.69 1.50 3i83A1 LYS 253 HD3 -0.03 0.03 -0.14 -0.04 1.68 1.50 3i83A1 LYS 253 HE2 -0.05 -0.04 -0.05 -0.04 2.99 2.82 3i83A1 LYS 253 HE3 -0.04 0.01 -0.04 -0.04 2.99 2.88 3i83A1 THR 254 H -0.01 0.19 0.14 -0.55 8.28 8.06 3i83A1 THR 254 HA 0.19 0.14 0.26 -0.75 4.39 4.22 3i83A1 THR 254 HB 0.30 -0.08 0.10 -0.04 4.32 4.59 3i83A1 THR 254 HG23 0.30 0.06 -0.12 -0.04 1.22 1.42 3i83A1 SER 255 H 0.15 0.16 0.20 -0.55 8.46 8.42 3i83A1 SER 255 HA 0.01 0.18 0.40 -0.75 4.49 4.32 3i83A1 SER 255 HB2 0.02 0.06 0.10 -0.04 3.95 4.09 3i83A1 SER 255 HB3 0.05 0.10 0.17 -0.04 3.93 4.21 3i83A1 MET 256 H 0.08 0.04 -0.10 -0.55 8.47 7.95 3i83A1 MET 256 HA 0.05 0.09 0.67 -0.75 4.52 4.58 3i83A1 MET 256 HB2 0.05 -0.06 0.07 -0.04 2.15 2.17 3i83A1 MET 256 HB3 0.03 0.14 -0.02 -0.04 2.03 2.15 3i83A1 MET 256 HG2 -0.00 0.11 -0.13 -0.04 2.63 2.57 3i83A1 MET 256 HG3 0.03 -0.13 0.03 -0.04 2.56 2.45 3i83A1 MET 256 HE3 0.02 -0.05 -0.20 -0.04 2.10 1.84 3i83A1 LEU 257 H 0.05 0.07 -0.26 -0.55 8.37 7.68 3i83A1 LEU 257 HA 0.11 0.11 0.51 -0.75 4.35 4.33 3i83A1 LEU 257 HB2 0.04 -0.06 -0.03 -0.04 1.64 1.55 3i83A1 LEU 257 HB3 0.02 0.09 0.01 -0.04 1.64 1.71 3i83A1 LEU 257 HG 0.05 0.03 -0.24 -0.04 1.64 1.44 3i83A1 LEU 257 HD13 0.16 0.02 -0.04 -0.04 0.93 1.03 3i83A1 LEU 257 HD23 0.03 0.02 -0.10 -0.04 0.89 0.80 3i83A1 VAL 258 H 0.01 0.42 -0.14 -0.55 8.24 7.98 3i83A1 VAL 258 HA 0.00 0.08 0.45 -0.75 4.13 3.91 3i83A1 VAL 258 HB -0.01 0.02 0.16 -0.04 2.12 2.25 3i83A1 VAL 258 HG13 -0.02 0.00 -0.08 -0.04 0.97 0.83 3i83A1 VAL 258 HG23 -0.07 0.05 -0.05 -0.04 0.95 0.84 3i83A1 ASP 259 H 0.04 0.43 -0.19 -0.55 8.40 8.13 3i83A1 ASP 259 HA 0.03 0.00 0.34 -0.75 4.63 4.25 3i83A1 ASP 259 HB2 0.06 -0.03 0.16 -0.04 2.71 2.86 3i83A1 ASP 259 HB3 0.06 0.18 -0.24 -0.04 2.70 2.66 3i83A1 PHE 260 H 0.19 0.48 -0.14 -0.55 8.34 8.33 3i83A1 PHE 260 HA -0.00 0.06 0.42 -0.75 4.62 4.34 3i83A1 PHE 260 HB2 0.00 -0.05 0.13 -0.04 3.15 3.19 3i83A1 PHE 260 HB3 -0.00 0.06 0.17 -0.04 3.06 3.25 3i83A1 PHE 260 HD2 -0.00 -0.01 -0.02 -0.04 7.28 7.20 3i83A1 PHE 260 HE2 -0.00 0.02 -0.03 -0.04 7.38 7.32 3i83A1 PHE 260 HZ -0.00 0.02 -0.02 -0.04 7.32 7.27 3i83A1 GLU 261 H 0.09 0.58 -0.15 -0.55 8.60 8.58 3i83A1 GLU 261 HA -0.18 0.05 0.41 -0.75 4.29 3.81 3i83A1 GLU 261 HB2 0.01 0.08 0.16 -0.04 2.09 2.29 3i83A1 GLU 261 HB3 -0.03 -0.04 0.03 -0.04 1.99 1.92 3i83A1 GLU 261 HG2 0.00 -0.00 0.02 -0.04 2.34 2.32 3i83A1 GLU 261 HG3 0.11 0.01 0.04 -0.04 2.34 2.45 3i83A1 ALA 262 H -0.02 0.34 -0.25 -0.55 8.40 7.93 3i83A1 ALA 262 HA -0.03 0.06 0.49 -0.75 4.34 4.10 3i83A1 ALA 262 HB3 -0.01 -0.03 0.10 -0.04 1.41 1.43 3i83A1 GLY 263 H -0.08 0.39 -0.35 -0.55 8.43 7.84 3i83A1 GLY 263 HA2 -0.08 0.04 0.31 -0.51 4.01 3.76 3i83A1 GLY 263 HA3 -0.06 0.05 0.60 -0.51 4.01 4.09 3i83A1 GLN 264 H -0.00 0.27 -0.14 -0.55 8.47 8.06 3i83A1 GLN 264 HA 0.00 0.12 0.59 -0.75 4.36 4.32 3i83A1 GLN 264 HB2 0.02 -0.09 0.03 -0.04 2.15 2.07 3i83A1 GLN 264 HB3 0.01 -0.01 0.03 -0.04 2.02 2.02 3i83A1 GLN 264 HG2 0.00 0.08 -0.11 -0.04 2.40 2.33 3i83A1 GLN 264 HG3 0.01 -0.08 0.00 -0.04 2.39 2.28 3i83A1 GLN 264 HE21 0.01 -0.04 -0.00 -0.04 6.97 6.89 3i83A1 GLN 264 HE22 0.00 0.06 -0.03 -0.04 7.69 7.68 3i83A1 PRO 265 HA 0.03 0.07 0.41 -0.51 4.44 4.44 3i83A1 PRO 265 HB2 0.01 -0.07 -0.03 -0.04 2.28 2.15 3i83A1 PRO 265 HB3 0.01 -0.00 0.09 -0.04 2.02 2.08 3i83A1 PRO 265 HG2 0.01 0.01 0.06 -0.04 2.03 2.07 3i83A1 PRO 265 HG3 0.01 0.12 0.08 -0.04 2.03 2.19 3i83A1 PRO 265 HD2 0.01 0.01 0.17 -0.04 3.68 3.83 3i83A1 PRO 265 HD3 0.01 0.21 0.24 -0.04 3.65 4.06 3i83A1 MET 266 H 0.04 0.13 0.20 -0.55 8.47 8.29 3i83A1 MET 266 HA 0.04 0.18 0.70 -0.75 4.52 4.68 3i83A1 MET 266 HB2 0.03 -0.02 0.08 -0.04 2.15 2.20 3i83A1 MET 266 HB3 0.03 -0.15 0.03 -0.04 2.03 1.90 3i83A1 MET 266 HG2 0.09 0.04 -0.03 -0.04 2.63 2.68 3i83A1 MET 266 HG3 0.11 0.20 -0.08 -0.04 2.56 2.75 3i83A1 MET 266 HE3 0.04 0.01 -0.01 -0.04 2.10 2.10 3i83A1 GLU 267 H 0.02 0.18 0.09 -0.55 8.60 8.34 3i83A1 GLU 267 HA 0.01 0.20 0.44 -0.75 4.29 4.18 3i83A1 GLU 267 HB2 0.01 0.00 0.10 -0.04 2.09 2.16 3i83A1 GLU 267 HB3 -0.01 -0.07 0.16 -0.04 1.99 2.03 3i83A1 GLU 267 HG2 -0.01 0.05 -0.06 -0.04 2.34 2.28 3i83A1 GLU 267 HG3 0.00 0.08 -0.09 -0.04 2.34 2.30 3i83A1 THR 268 H 0.02 0.33 -0.57 -0.55 8.28 7.51 3i83A1 THR 268 HA 0.05 0.04 0.40 -0.75 4.39 4.12 3i83A1 THR 268 HB 0.05 0.02 0.10 -0.04 4.32 4.45 3i83A1 THR 268 HG23 0.08 0.02 -0.08 -0.04 1.22 1.20 3i83A1 GLU 269 H 0.05 0.22 -0.06 -0.55 8.60 8.26 3i83A1 GLU 269 HA 0.10 0.02 0.44 -0.75 4.29 4.09 3i83A1 GLU 269 HB2 0.03 0.03 0.13 -0.04 2.09 2.23 3i83A1 GLU 269 HB3 0.03 0.08 0.00 -0.04 1.99 2.06 3i83A1 GLU 269 HG2 0.07 -0.02 0.06 -0.04 2.34 2.41 3i83A1 GLU 269 HG3 0.05 0.06 0.03 -0.04 2.34 2.44 3i83A1 VAL 270 H -0.01 0.14 -0.14 -0.55 8.24 7.68 3i83A1 VAL 270 HA -0.06 0.19 0.44 -0.75 4.13 3.95 3i83A1 VAL 270 HB -0.08 0.01 0.10 -0.04 2.12 2.10 3i83A1 VAL 270 HG13 -0.04 0.02 0.01 -0.04 0.97 0.91 3i83A1 VAL 270 HG23 -0.04 -0.02 -0.03 -0.04 0.95 0.82 3i83A1 ILE 271 H -0.02 0.45 -0.13 -0.55 8.25 8.00 3i83A1 ILE 271 HA -0.08 0.05 0.72 -0.75 4.18 4.11 3i83A1 ILE 271 HB -0.00 0.08 0.09 -0.04 1.89 2.03 3i83A1 ILE 271 HG12 -0.04 -0.04 -0.02 -0.04 1.49 1.35 3i83A1 ILE 271 HG13 -0.03 -0.01 -0.09 -0.04 1.21 1.04 3i83A1 ILE 271 HG23 0.00 0.00 -0.25 -0.04 0.93 0.64 3i83A1 ILE 271 HD13 0.02 -0.02 -0.03 -0.04 0.88 0.80 3i83A1 LEU 272 H 0.01 0.48 0.14 -0.55 8.37 8.45 3i83A1 LEU 272 HA -0.01 0.14 0.69 -0.75 4.35 4.41 3i83A1 LEU 272 HB2 0.04 -0.03 0.08 -0.04 1.64 1.69 3i83A1 LEU 272 HB3 0.13 0.09 0.23 -0.04 1.64 2.04 3i83A1 LEU 272 HG 0.11 -0.02 -0.13 -0.04 1.64 1.56 3i83A1 LEU 272 HD13 0.02 0.02 0.08 -0.04 0.93 1.01 3i83A1 LEU 272 HD23 0.12 -0.01 -0.09 -0.04 0.89 0.88 3i83A1 GLY 273 H 0.01 0.53 0.27 -0.55 8.43 8.70 3i83A1 GLY 273 HA2 -0.83 0.02 0.34 -0.51 4.01 3.02 3i83A1 GLY 273 HA3 -0.15 0.04 0.36 -0.51 4.01 3.75 3i83A1 ASN 274 H -0.08 0.47 -0.16 -0.55 8.53 8.21 3i83A1 ASN 274 HA -0.06 0.03 0.47 -0.75 4.76 4.44 3i83A1 ASN 274 HB2 -0.12 0.11 0.07 -0.04 2.88 2.90 3i83A1 ASN 274 HB3 -0.11 -0.02 -0.05 -0.04 2.79 2.56 3i83A1 ASN 274 HD21 -0.06 -0.11 -0.04 -0.04 7.03 6.77 3i83A1 ASN 274 HD22 -0.11 0.53 0.14 -0.04 7.74 8.27 3i83A1 ALA 275 H -0.07 0.20 -0.45 -0.55 8.40 7.53 3i83A1 ALA 275 HA 0.25 0.06 0.40 -0.75 4.34 4.29 3i83A1 ALA 275 HB3 0.11 0.03 0.09 -0.04 1.41 1.59 3i83A1 VAL 276 H -0.10 0.63 -0.02 -0.55 8.24 8.20 3i83A1 VAL 276 HA -0.03 -0.01 0.50 -0.75 4.13 3.84 3i83A1 VAL 276 HB -0.41 0.09 0.14 -0.04 2.12 1.90 3i83A1 VAL 276 HG13 -0.14 -0.01 -0.14 -0.04 0.97 0.65 3i83A1 VAL 276 HG23 -0.12 0.01 -0.08 -0.04 0.95 0.72 3i83A1 ARG 277 H -0.10 0.67 -0.10 -0.55 8.46 8.38 3i83A1 ARG 277 HA -0.02 -0.00 0.43 -0.75 4.34 3.99 3i83A1 ARG 277 HB2 -0.03 0.08 0.15 -0.04 1.90 2.06 3i83A1 ARG 277 HB3 -0.01 -0.01 0.04 -0.04 1.80 1.78 3i83A1 ARG 277 HG2 -0.03 -0.03 0.03 -0.04 1.67 1.60 3i83A1 ARG 277 HG3 -0.11 0.04 0.05 -0.04 1.67 1.60 3i83A1 ARG 277 HD2 -0.01 0.01 -0.01 -0.04 3.22 3.16 3i83A1 ARG 277 HD3 -0.01 -0.03 -0.02 -0.04 3.22 3.11 3i83A1 ALA 278 H 0.08 0.53 -0.22 -0.55 8.40 8.25 3i83A1 ALA 278 HA 0.10 0.03 0.43 -0.75 4.34 4.14 3i83A1 ALA 278 HB3 0.32 0.01 0.06 -0.04 1.41 1.77 3i83A1 GLY 279 H 0.06 0.48 -0.23 -0.55 8.43 8.19 3i83A1 GLY 279 HA2 -0.01 0.02 0.49 -0.51 4.01 4.00 3i83A1 GLY 279 HA3 0.01 0.01 0.30 -0.51 4.01 3.83 3i83A1 ARG 280 H 0.01 0.56 -0.04 -0.55 8.46 8.44 3i83A1 ARG 280 HA 0.00 0.02 0.39 -0.75 4.34 4.01 3i83A1 ARG 280 HB2 0.00 0.08 0.17 -0.04 1.90 2.11 3i83A1 ARG 280 HB3 0.00 -0.02 -0.00 -0.04 1.80 1.74 3i83A1 ARG 280 HG2 0.00 -0.04 0.01 -0.04 1.67 1.60 3i83A1 ARG 280 HG3 -0.01 0.08 0.02 -0.04 1.67 1.72 3i83A1 ARG 280 HD2 -0.02 -0.01 -0.09 -0.04 3.22 3.05 3i83A1 ARG 280 HD3 0.00 -0.00 -0.03 -0.04 3.22 3.15 3i83A1 ARG 281 H 0.02 0.56 -0.10 -0.55 8.46 8.39 3i83A1 ARG 281 HA 0.01 -0.02 0.35 -0.75 4.34 3.93 3i83A1 ARG 281 HB2 0.04 0.10 0.11 -0.04 1.90 2.11 3i83A1 ARG 281 HB3 0.03 -0.02 -0.00 -0.04 1.80 1.76 3i83A1 ARG 281 HG2 0.02 -0.06 0.05 -0.04 1.67 1.64 3i83A1 ARG 281 HG3 0.02 0.17 0.09 -0.04 1.67 1.92 3i83A1 ARG 281 HD2 0.03 -0.01 0.00 -0.04 3.22 3.20 3i83A1 ARG 281 HD3 0.03 -0.07 -0.02 -0.04 3.22 3.12 3i83A1 THR 282 H 0.01 0.25 -0.49 -0.55 8.28 7.50 3i83A1 THR 282 HA -0.00 0.17 0.87 -0.75 4.39 4.68 3i83A1 THR 282 HB -0.03 -0.03 0.13 -0.04 4.32 4.35 3i83A1 THR 282 HG23 -0.00 -0.00 -0.13 -0.04 1.22 1.04 3i83A1 ARG 283 H -0.00 0.44 -0.25 -0.55 8.46 8.10 3i83A1 ARG 283 HA -0.00 0.01 0.31 -0.75 4.34 3.90 3i83A1 ARG 283 HB2 -0.01 0.07 0.13 -0.04 1.90 2.05 3i83A1 ARG 283 HB3 -0.00 -0.11 0.14 -0.04 1.80 1.78 3i83A1 ARG 283 HG2 -0.00 0.07 -0.38 -0.04 1.67 1.32 3i83A1 ARG 283 HG3 -0.00 -0.01 -0.18 -0.04 1.67 1.43 3i83A1 ARG 283 HD2 -0.00 -0.04 0.01 -0.04 3.22 3.15 3i83A1 ARG 283 HD3 0.00 0.03 -0.03 -0.04 3.22 3.18 3i83A1 VAL 284 H -0.01 0.43 -0.16 -0.55 8.24 7.94 3i83A1 VAL 284 HA -0.02 0.11 0.73 -0.75 4.13 4.20 3i83A1 VAL 284 HB -0.03 -0.08 0.00 -0.04 2.12 1.98 3i83A1 VAL 284 HG13 -0.03 -0.00 -0.18 -0.04 0.97 0.72 3i83A1 VAL 284 HG23 -0.05 0.03 -0.12 -0.04 0.95 0.76 3i83A1 ALA 285 H -0.00 0.16 0.12 -0.55 8.40 8.12 3i83A1 ALA 285 HA 0.00 0.05 0.52 -0.75 4.34 4.16 3i83A1 ALA 285 HB3 0.01 0.01 0.11 -0.04 1.41 1.50 3i83A1 ILE 286 H 0.01 0.17 0.07 -0.55 8.25 7.96 3i83A1 ILE 286 HA 0.05 0.16 0.80 -0.75 4.18 4.44 3i83A1 ILE 286 HB 0.03 -0.18 0.14 -0.04 1.89 1.84 3i83A1 ILE 286 HG12 0.01 0.31 -0.03 -0.04 1.49 1.74 3i83A1 ILE 286 HG13 0.02 -0.08 0.00 -0.04 1.21 1.11 3i83A1 ILE 286 HG23 0.01 0.05 -0.35 -0.04 0.93 0.60 3i83A1 ILE 286 HD13 0.00 -0.01 0.04 -0.04 0.88 0.88 3i83A1 PRO 287 HA -0.02 0.09 0.39 -0.51 4.44 4.40 3i83A1 PRO 287 HB2 -0.17 0.07 0.00 -0.04 2.28 2.14 3i83A1 PRO 287 HB3 -0.05 0.08 0.08 -0.04 2.02 2.09 3i83A1 PRO 287 HG2 -0.12 -0.02 0.04 -0.04 2.03 1.89 3i83A1 PRO 287 HG3 -0.04 0.11 0.01 -0.04 2.03 2.07 3i83A1 PRO 287 HD2 0.06 0.26 -0.22 -0.04 3.68 3.73 3i83A1 PRO 287 HD3 0.01 0.09 -0.06 -0.04 3.65 3.65 3i83A1 HIS 288 H 0.10 0.17 -0.19 -0.55 8.41 7.95 3i83A1 HIS 288 HA 0.12 0.12 0.44 -0.75 4.63 4.56 3i83A1 HIS 288 HB2 0.01 0.01 0.00 -0.04 3.26 3.25 3i83A1 HIS 288 HB3 0.11 0.03 -0.01 -0.04 3.20 3.29 3i83A1 HIS 288 HD2 0.34 0.01 -0.01 -0.04 6.97 7.27 3i83A1 HIS 288 HE1 0.03 0.05 -0.02 -0.04 7.75 7.77 3i83A1 LEU 289 H 0.11 0.11 -0.13 -0.55 8.37 7.92 3i83A1 LEU 289 HA 0.05 0.07 0.41 -0.75 4.35 4.12 3i83A1 LEU 289 HB2 0.04 0.11 0.11 -0.04 1.64 1.86 3i83A1 LEU 289 HB3 0.03 -0.01 -0.01 -0.04 1.64 1.61 3i83A1 LEU 289 HG 0.02 -0.05 0.06 -0.04 1.64 1.63 3i83A1 LEU 289 HD13 0.04 0.01 -0.12 -0.04 0.93 0.82 3i83A1 LEU 289 HD23 -0.00 0.01 -0.01 -0.04 0.89 0.85 3i83A1 GLU 290 H 0.05 0.58 -0.15 -0.55 8.60 8.53 3i83A1 GLU 290 HA 0.11 -0.00 0.36 -0.75 4.29 4.01 3i83A1 GLU 290 HB2 0.03 0.08 0.09 -0.04 2.09 2.25 3i83A1 GLU 290 HB3 0.06 -0.01 -0.01 -0.04 1.99 1.98 3i83A1 GLU 290 HG2 0.03 0.03 0.03 -0.04 2.34 2.39 3i83A1 GLU 290 HG3 0.02 -0.03 -0.08 -0.04 2.34 2.21 3i83A1 SER 291 H 0.06 0.43 -0.27 -0.55 8.46 8.13 3i83A1 SER 291 HA 0.04 0.03 0.44 -0.75 4.49 4.25 3i83A1 SER 291 HB2 0.10 0.11 0.21 -0.04 3.95 4.33 3i83A1 SER 291 HB3 0.04 -0.04 0.01 -0.04 3.93 3.90 3i83A1 VAL 292 H 0.11 0.56 -0.03 -0.55 8.24 8.33 3i83A1 VAL 292 HA 0.08 0.04 0.45 -0.75 4.13 3.94 3i83A1 VAL 292 HB 0.06 0.06 0.15 -0.04 2.12 2.36 3i83A1 VAL 292 HG13 0.01 -0.00 -0.06 -0.04 0.97 0.88 3i83A1 VAL 292 HG23 0.14 0.06 0.04 -0.04 0.95 1.15 3i83A1 TYR 293 H 0.18 0.62 -0.14 -0.55 8.29 8.40 3i83A1 TYR 293 HA -0.01 -0.04 0.49 -0.75 4.56 4.24 3i83A1 TYR 293 HB2 0.01 0.01 0.06 -0.04 3.06 3.09 3i83A1 TYR 293 HB3 0.01 0.12 0.14 -0.04 2.98 3.20 3i83A1 TYR 293 HD2 0.00 0.01 -0.06 -0.04 7.15 7.06 3i83A1 TYR 293 HE2 -0.00 -0.03 -0.06 -0.04 6.85 6.72 3i83A1 ALA 294 H 0.07 0.68 -0.07 -0.55 8.40 8.54 3i83A1 ALA 294 HA -0.17 -0.01 0.50 -0.75 4.34 3.90 3i83A1 ALA 294 HB3 -0.00 0.03 0.14 -0.04 1.41 1.54 3i83A1 LEU 295 H -0.02 0.53 -0.21 -0.55 8.37 8.12 3i83A1 LEU 295 HA -0.05 0.02 0.40 -0.75 4.35 3.98 3i83A1 LEU 295 HB2 -0.01 0.07 0.17 -0.04 1.64 1.84 3i83A1 LEU 295 HB3 -0.03 -0.03 0.05 -0.04 1.64 1.60 3i83A1 LEU 295 HG -0.01 0.04 0.07 -0.04 1.64 1.71 3i83A1 LEU 295 HD13 0.00 -0.01 -0.04 -0.04 0.93 0.84 3i83A1 LEU 295 HD23 -0.02 -0.01 0.01 -0.04 0.89 0.83 3i83A1 MET 296 H -0.07 0.61 -0.06 -0.55 8.47 8.41 3i83A1 MET 296 HA -0.08 0.02 0.54 -0.75 4.52 4.23 3i83A1 MET 296 HB2 -0.08 0.13 0.23 -0.04 2.15 2.39 3i83A1 MET 296 HB3 -0.07 -0.12 0.03 -0.04 2.03 1.83 3i83A1 MET 296 HG2 -0.03 0.17 0.09 -0.04 2.63 2.82 3i83A1 MET 296 HG3 -0.01 -0.11 0.04 -0.04 2.56 2.44 3i83A1 MET 296 HE3 -0.07 -0.02 0.01 -0.04 2.10 1.98 3i83A1 LYS 297 H -0.25 0.59 -0.17 -0.55 8.42 8.03 3i83A1 LYS 297 HA -0.14 -0.03 0.40 -0.75 4.32 3.79 3i83A1 LYS 297 HB2 -0.24 0.15 0.15 -0.04 1.87 1.89 3i83A1 LYS 297 HB3 -0.17 -0.03 0.04 -0.04 1.79 1.59 3i83A1 LYS 297 HG2 -0.93 0.26 0.06 -0.04 1.46 0.80 3i83A1 LYS 297 HG3 -0.56 -0.02 -0.00 -0.04 1.46 0.83 3i83A1 LYS 297 HD2 -0.20 -0.04 -0.06 -0.04 1.69 1.35 3i83A1 LYS 297 HD3 -0.33 -0.09 -0.04 -0.04 1.68 1.19 3i83A1 LYS 297 HE2 -0.07 0.02 -0.00 -0.04 2.99 2.90 3i83A1 LYS 297 HE3 -0.10 0.04 0.03 -0.04 2.99 2.93 3i83A1 LEU 298 H -0.10 0.50 -0.14 -0.55 8.37 8.08 3i83A1 LEU 298 HA -0.04 0.02 0.53 -0.75 4.35 4.10 3i83A1 LEU 298 HB2 -0.04 0.10 0.20 -0.04 1.64 1.85 3i83A1 LEU 298 HB3 -0.03 -0.03 0.02 -0.04 1.64 1.56 3i83A1 LEU 298 HG -0.05 0.08 0.07 -0.04 1.64 1.70 3i83A1 LEU 298 HD13 -0.03 -0.02 -0.07 -0.04 0.93 0.77 3i83A1 LEU 298 HD23 -0.03 -0.01 0.02 -0.04 0.89 0.83 3i83A1 LEU 299 H -0.05 0.69 0.01 -0.55 8.37 8.47 3i83A1 LEU 299 HA -0.00 0.04 0.54 -0.75 4.35 4.17 3i83A1 LEU 299 HB2 -0.06 0.04 0.14 -0.04 1.64 1.72 3i83A1 LEU 299 HB3 -0.07 0.04 0.18 -0.04 1.64 1.75 3i83A1 LEU 299 HG 0.01 -0.01 -0.19 -0.04 1.64 1.40 3i83A1 LEU 299 HD13 0.07 0.00 0.04 -0.04 0.93 1.00 3i83A1 LEU 299 HD23 -0.35 -0.01 -0.08 -0.04 0.89 0.40 3i83A1 GLU 300 H -0.04 0.60 -0.13 -0.55 8.60 8.49 3i83A1 GLU 300 HA 0.03 0.03 0.45 -0.75 4.29 4.04 3i83A1 GLU 300 HB2 -0.04 0.10 0.19 -0.04 2.09 2.29 3i83A1 GLU 300 HB3 -0.01 -0.04 0.01 -0.04 1.99 1.91 3i83A1 GLU 300 HG2 0.02 -0.02 0.06 -0.04 2.34 2.36 3i83A1 GLU 300 HG3 -0.02 0.08 0.08 -0.04 2.34 2.44 3i83A1 LEU 301 H -0.02 0.47 -0.22 -0.55 8.37 8.05 3i83A1 LEU 301 HA -0.01 -0.00 0.47 -0.75 4.35 4.06 3i83A1 LEU 301 HB2 -0.03 0.01 0.16 -0.04 1.64 1.74 3i83A1 LEU 301 HB3 -0.02 0.14 0.22 -0.04 1.64 1.94 3i83A1 LEU 301 HG -0.01 0.02 -0.15 -0.04 1.64 1.46 3i83A1 LEU 301 HD13 -0.01 -0.02 0.03 -0.04 0.93 0.89 3i83A1 LEU 301 HD23 -0.01 -0.02 0.00 -0.04 0.89 0.82 3i83A1 ARG 302 H 0.00 0.53 -0.08 -0.55 8.46 8.36 3i83A1 ARG 302 HA 0.01 -0.01 0.40 -0.75 4.34 3.99 3i83A1 ARG 302 HB2 0.01 -0.05 0.12 -0.04 1.90 1.94 3i83A1 ARG 302 HB3 0.03 0.11 0.20 -0.04 1.80 2.10 3i83A1 ARG 302 HG2 0.03 -0.04 -0.03 -0.04 1.67 1.60 3i83A1 ARG 302 HG3 0.03 0.06 -0.37 -0.04 1.67 1.35 3i83A1 ARG 302 HD2 0.01 -0.01 0.09 -0.04 3.22 3.27 3i83A1 ARG 302 HD3 0.01 -0.04 0.02 -0.04 3.22 3.17 3i83A1 THR 303 H 0.04 0.53 -0.13 -0.55 8.28 8.17 3i83A1 THR 303 HA 0.03 0.02 0.40 -0.75 4.39 4.08 3i83A1 THR 303 HB 0.06 0.04 0.13 -0.04 4.32 4.51 3i83A1 THR 303 HG23 0.04 -0.02 -0.01 -0.04 1.22 1.19 3i83A1 SER 304 H 0.00 0.37 -0.36 -0.55 8.46 7.92 3i83A1 SER 304 HA -0.02 0.05 0.52 -0.75 4.49 4.29 3i83A1 SER 304 HB2 -0.02 -0.12 0.15 -0.04 3.95 3.91 3i83A1 SER 304 HB3 -0.01 0.01 0.12 -0.04 3.93 4.01 3i83A1 LYS 305 H -0.01 0.44 -0.40 -0.55 8.42 7.90 3i83A1 LYS 305 HA -0.02 -0.04 0.52 -0.75 4.32 4.02 3i83A1 LYS 305 HB2 -0.00 0.08 0.05 -0.04 1.87 1.95 3i83A1 LYS 305 HB3 0.00 -0.08 0.01 -0.04 1.79 1.69 3i83A1 LYS 305 HG2 -0.00 0.21 0.16 -0.04 1.46 1.78 3i83A1 LYS 305 HG3 0.00 -0.08 0.08 -0.04 1.46 1.43 3i83A1 LYS 305 HD2 0.00 -0.07 0.01 -0.04 1.69 1.59 3i83A1 LYS 305 HD3 -0.01 0.01 -0.04 -0.04 1.68 1.60 3i83A1 LYS 305 HE2 0.00 0.00 -0.09 -0.04 2.99 2.87 3i83A1 LYS 305 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.92 3i83A1 SER 306 H -0.04 0.06 0.16 -0.55 8.46 8.09 3i83A1 SER 306 HA -0.14 0.14 0.52 -0.75 4.49 4.25 3i83A1 SER 306 HB2 -0.19 0.07 0.14 -0.04 3.95 3.92 3i83A1 SER 306 HB3 -0.04 0.09 0.14 -0.04 3.93 4.08 3i83A1 LEU 307 H -0.10 0.18 0.20 -0.55 8.37 8.10 3i83A1 LEU 307 HA 0.07 0.13 0.51 -0.75 4.35 4.30 3i83A1 LEU 307 HB2 0.05 0.05 0.15 -0.04 1.64 1.86 3i83A1 LEU 307 HB3 0.14 -0.04 0.12 -0.04 1.64 1.82 3i83A1 LEU 307 HG 0.27 -0.00 -0.12 -0.04 1.64 1.75 3i83A1 LEU 307 HD13 0.08 0.00 0.10 -0.04 0.93 1.07 3i83A1 LEU 307 HD23 0.12 -0.00 0.02 -0.04 0.89 0.98 3i83A1 TRP 308 H 0.12 -0.01 -0.35 -0.55 7.97 7.18 3i83A1 TRP 308 HA -0.00 0.11 0.41 -0.75 4.62 4.38 3i83A1 TRP 308 HB2 -0.00 0.04 0.03 -0.04 3.23 3.26 3i83A1 TRP 308 HB3 -0.00 0.02 0.07 -0.04 3.23 3.28 3i83A1 TRP 308 HD1 -0.00 -0.04 -0.26 -0.04 7.22 6.88 3i83A1 TRP 308 HE1 -0.00 0.01 -0.01 -0.04 10.20 10.15 3i83A1 TRP 308 HE3 -0.00 0.03 0.00 -0.04 7.59 7.58 3i83A1 TRP 308 HZ2 -0.00 -0.00 0.01 -0.04 7.44 7.40 3i83A1 TRP 308 HZ3 0.00 -0.01 0.01 -0.04 7.13 7.09 3i83A1 TRP 308 HH2 -0.00 -0.01 0.01 -0.04 7.19 7.15 3i83A1 GLY 309 H 0.13 0.32 -0.44 -0.55 8.43 7.89 3i83A1 GLY 309 HA2 0.07 0.03 0.26 -0.51 4.01 3.85 3i83A1 GLY 309 HA3 0.08 0.10 0.59 -0.51 4.01 4.28 3i83A1 ASN 310 H 0.05 0.10 0.05 -0.55 8.53 8.18 3i83A1 ASN 310 HA 0.05 0.13 0.23 -0.75 4.76 4.41 3i83A1 ASN 310 HB2 0.03 0.01 0.10 -0.04 2.88 2.98 3i83A1 ASN 310 HB3 0.03 0.02 0.07 -0.04 2.79 2.87 3i83A1 ASN 310 HD21 0.02 0.02 0.01 -0.04 7.03 7.03 3i83A1 ASN 310 HD22 0.02 0.00 0.04 -0.04 7.74 7.76