============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 33 rings ring int. center anis. iso. PHE 2 1.000 12.436 -7.434 75.009 -99.200 -91.000 TYR 26 0.840 32.226 17.192 68.611 -99.200 -91.000 PHE 30 1.000 30.930 14.369 73.327 -99.200 -91.000 PHE 31 1.000 37.189 11.141 68.071 -99.200 -91.000 TYR 41 0.840 23.990 1.621 65.143 -99.200 -91.000 PHE 44 1.000 34.294 6.578 54.877 -99.200 -91.000 PHE 47 1.000 40.046 13.413 62.739 -99.200 -91.000 TRP 49 1.040 37.125 23.923 60.024 -99.200 -91.000 TRP6 49 1.020 34.991 23.034 60.552 -99.200 -91.000 HIS 68 0.900 36.041 1.834 69.262 -99.200 -91.000 PHE 72 1.000 42.555 8.516 59.623 -99.200 -91.000 PHE 73 1.000 36.603 12.433 54.862 -99.200 -91.000 PHE 74 1.000 43.992 14.588 58.338 -99.200 -91.000 PHE 79 1.000 43.536 19.462 47.273 -99.200 -91.000 TYR 82 0.840 49.119 21.863 54.236 -99.200 -91.000 PHE 91 1.000 46.008 17.213 51.617 -99.200 -91.000 HIS 92 0.900 51.597 12.138 48.753 -99.200 -91.000 TYR 94 0.840 48.312 16.910 58.452 -99.200 -91.000 TYR 97 0.840 53.313 11.563 61.349 -99.200 -91.000 PHE 98 1.000 48.785 13.085 61.700 -99.200 -91.000 TYR 102 0.840 38.008 5.822 51.801 -99.200 -91.000 TYR 119 0.840 45.740 19.927 42.523 -99.200 -91.000 PHE 123 1.000 47.038 14.427 46.376 -99.200 -91.000 PHE 127 1.000 46.956 9.436 50.214 -99.200 -91.000 TRP 143 1.040 25.911 20.416 41.948 -99.200 -91.000 TRP6 143 1.020 26.907 22.526 42.337 -99.200 -91.000 TYR 146 0.840 31.314 21.666 37.492 -99.200 -91.000 PHE 178 1.000 22.952 12.527 47.492 -99.200 -91.000 PHE 189 1.000 19.991 14.509 50.873 -99.200 -91.000 PHE 204 1.000 32.015 13.006 66.540 -99.200 -91.000 HIS 205 0.900 23.302 16.796 67.609 -99.200 -91.000 PHE 222 1.000 5.554 4.414 63.195 -99.200 -91.000 PHE 223 1.000 3.200 5.133 58.957 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1u83A1 ASP 3 HA -0.30 -0.00 0.21 -0.75 4.63 3.78 1u83A1 ASP 3 HB2 -0.25 -0.23 0.15 -0.04 2.71 2.33 1u83A1 ASP 3 HB3 -0.51 0.03 0.02 -0.04 2.70 2.19 1u83A1 PHE 4 H -0.05 0.11 0.10 -0.55 8.34 7.95 1u83A1 PHE 4 HA -0.00 0.16 0.71 -0.75 4.62 4.73 1u83A1 PHE 4 HB2 -0.00 -0.02 0.02 -0.04 3.15 3.10 1u83A1 PHE 4 HB3 -0.01 0.01 0.15 -0.04 3.06 3.17 1u83A1 PHE 4 HD2 -0.00 0.05 0.01 -0.04 7.28 7.30 1u83A1 PHE 4 HE2 0.00 -0.02 -0.03 -0.04 7.38 7.29 1u83A1 PHE 4 HZ 0.00 -0.03 -0.03 -0.04 7.32 7.21 1u83A1 SER 5 H 0.02 0.14 -0.01 -0.55 8.46 8.07 1u83A1 SER 5 HA 0.04 0.01 0.38 -0.75 4.49 4.17 1u83A1 SER 5 HB2 -0.00 -0.01 0.11 -0.04 3.95 4.01 1u83A1 SER 5 HB3 0.00 0.01 0.00 -0.04 3.93 3.91 1u83A1 LEU 6 H 0.01 0.22 0.22 -0.55 8.37 8.27 1u83A1 LEU 6 HA -0.00 0.12 0.74 -0.75 4.35 4.45 1u83A1 LEU 6 HB2 -0.02 -0.03 -0.02 -0.04 1.64 1.52 1u83A1 LEU 6 HB3 -0.04 0.09 -0.02 -0.04 1.64 1.63 1u83A1 LEU 6 HG 0.01 0.17 -0.28 -0.04 1.64 1.50 1u83A1 LEU 6 HD13 -0.04 -0.01 -0.04 -0.04 0.93 0.80 1u83A1 LEU 6 HD23 -0.02 -0.01 0.05 -0.04 0.89 0.87 1u83A1 GLU 7 H -0.02 0.15 0.13 -0.55 8.60 8.31 1u83A1 GLU 7 HA -0.01 0.08 0.71 -0.75 4.29 4.31 1u83A1 GLU 7 HB2 -0.02 -0.03 0.19 -0.04 2.09 2.19 1u83A1 GLU 7 HB3 -0.01 0.05 0.01 -0.04 1.99 1.99 1u83A1 GLU 7 HG2 -0.00 -0.03 -0.04 -0.04 2.34 2.22 1u83A1 GLU 7 HG3 -0.00 -0.03 0.02 -0.04 2.34 2.29 1u83A1 LEU 8 H -0.02 0.19 0.18 -0.55 8.37 8.17 1u83A1 LEU 8 HA -0.05 0.27 0.88 -0.75 4.35 4.69 1u83A1 LEU 8 HB2 -0.03 -0.05 -0.02 -0.04 1.64 1.50 1u83A1 LEU 8 HB3 -0.05 0.14 0.11 -0.04 1.64 1.81 1u83A1 LEU 8 HG -0.04 -0.14 -0.62 -0.04 1.64 0.80 1u83A1 LEU 8 HD13 -0.04 -0.02 -0.06 -0.04 0.93 0.76 1u83A1 LEU 8 HD23 -0.10 0.15 -0.07 -0.04 0.89 0.84 1u83A1 PRO 9 HA -0.01 -0.07 0.45 -0.51 4.44 4.30 1u83A1 PRO 9 HB2 -0.01 0.08 0.04 -0.04 2.28 2.34 1u83A1 PRO 9 HB3 -0.00 -0.02 0.12 -0.04 2.02 2.07 1u83A1 PRO 9 HG2 -0.03 0.19 0.05 -0.04 2.03 2.20 1u83A1 PRO 9 HG3 -0.02 -0.03 0.07 -0.04 2.03 2.01 1u83A1 PRO 9 HD2 -0.05 0.12 0.24 -0.04 3.68 3.94 1u83A1 PRO 9 HD3 -0.06 0.17 0.20 -0.04 3.65 3.93 1u83A1 VAL 10 H 0.00 0.04 0.19 -0.55 8.24 7.92 1u83A1 VAL 10 HA 0.00 0.07 0.57 -0.75 4.13 4.03 1u83A1 VAL 10 HB 0.01 -0.05 0.13 -0.04 2.12 2.17 1u83A1 VAL 10 HG13 0.01 0.00 -0.11 -0.04 0.97 0.83 1u83A1 VAL 10 HG23 0.00 -0.01 0.07 -0.04 0.95 0.98 1u83A1 ARG 11 H 0.01 0.14 0.19 -0.55 8.46 8.25 1u83A1 ARG 11 HA 0.02 0.14 0.80 -0.75 4.34 4.54 1u83A1 ARG 11 HB2 0.03 -0.07 0.06 -0.04 1.90 1.88 1u83A1 ARG 11 HB3 0.04 0.16 0.01 -0.04 1.80 1.97 1u83A1 ARG 11 HG2 -0.00 0.06 -0.34 -0.04 1.67 1.34 1u83A1 ARG 11 HG3 -0.00 -0.04 -0.07 -0.04 1.67 1.51 1u83A1 ARG 11 HD2 0.02 -0.05 0.01 -0.04 3.22 3.15 1u83A1 ARG 11 HD3 -0.00 0.04 -0.05 -0.04 3.22 3.16 1u83A1 THR 12 H 0.03 0.14 0.11 -0.55 8.28 8.01 1u83A1 THR 12 HA 0.02 0.03 0.53 -0.75 4.39 4.21 1u83A1 THR 12 HB 0.02 0.02 0.07 -0.04 4.32 4.39 1u83A1 THR 12 HG23 0.02 -0.03 -0.04 -0.04 1.22 1.13 1u83A1 ASN 13 H 0.02 0.10 0.13 -0.55 8.53 8.24 1u83A1 ASN 13 HA 0.02 0.22 0.86 -0.75 4.76 5.10 1u83A1 ASN 13 HB2 0.01 -0.01 0.01 -0.04 2.88 2.84 1u83A1 ASN 13 HB3 0.00 0.01 0.09 -0.04 2.79 2.85 1u83A1 ASN 13 HD21 0.01 -0.01 -0.02 -0.04 7.03 6.97 1u83A1 ASN 13 HD22 0.01 -0.03 0.00 -0.04 7.74 7.68 1u83A1 LYS 14 H -0.01 0.13 0.13 -0.55 8.42 8.11 1u83A1 LYS 14 HA -0.01 -0.12 0.40 -0.75 4.32 3.84 1u83A1 LYS 14 HB2 -0.03 -0.04 0.15 -0.04 1.87 1.90 1u83A1 LYS 14 HB3 -0.03 0.04 0.08 -0.04 1.79 1.83 1u83A1 LYS 14 HG2 -0.03 -0.08 0.08 -0.04 1.46 1.39 1u83A1 LYS 14 HG3 -0.03 0.05 0.13 -0.04 1.46 1.56 1u83A1 LYS 14 HD2 -0.06 -0.12 0.07 -0.04 1.69 1.54 1u83A1 LYS 14 HD3 -0.05 0.04 0.14 -0.04 1.68 1.77 1u83A1 LYS 14 HE2 -0.07 -0.10 0.11 -0.04 2.99 2.89 1u83A1 LYS 14 HE3 -0.08 -0.03 0.06 -0.04 2.99 2.90 1u83A1 PRO 15 HA -0.03 0.03 0.44 -0.51 4.44 4.37 1u83A1 PRO 15 HB2 -0.00 0.04 -0.04 -0.04 2.28 2.24 1u83A1 PRO 15 HB3 -0.02 0.03 0.09 -0.04 2.02 2.08 1u83A1 PRO 15 HG2 0.00 0.00 0.14 -0.04 2.03 2.14 1u83A1 PRO 15 HG3 -0.00 -0.00 0.08 -0.04 2.03 2.07 1u83A1 PRO 15 HD2 -0.00 0.09 0.42 -0.04 3.68 4.15 1u83A1 PRO 15 HD3 -0.01 0.05 0.08 -0.04 3.65 3.73 1u83A1 ARG 16 H -0.01 0.12 0.09 -0.55 8.46 8.11 1u83A1 ARG 16 HA 0.03 0.17 0.67 -0.75 4.34 4.46 1u83A1 ARG 16 HB2 0.05 -0.10 -0.01 -0.04 1.90 1.79 1u83A1 ARG 16 HB3 0.05 0.20 -0.19 -0.04 1.80 1.82 1u83A1 ARG 16 HG2 0.02 0.05 -0.57 -0.04 1.67 1.14 1u83A1 ARG 16 HG3 0.01 -0.09 -0.30 -0.04 1.67 1.26 1u83A1 ARG 16 HD2 0.05 -0.12 -0.12 -0.04 3.22 2.99 1u83A1 ARG 16 HD3 0.04 0.14 -0.15 -0.04 3.22 3.21 1u83A1 GLU 17 H 0.04 0.15 0.22 -0.55 8.60 8.46 1u83A1 GLU 17 HA 0.07 0.17 0.78 -0.75 4.29 4.56 1u83A1 GLU 17 HB2 0.03 -0.00 0.10 -0.04 2.09 2.17 1u83A1 GLU 17 HB3 0.04 -0.01 0.04 -0.04 1.99 2.02 1u83A1 GLU 17 HG2 0.04 0.04 -0.13 -0.04 2.34 2.25 1u83A1 GLU 17 HG3 0.04 -0.03 -0.01 -0.04 2.34 2.30 1u83A1 THR 18 H 0.04 0.16 0.08 -0.55 8.28 8.01 1u83A1 THR 18 HA 0.03 0.18 0.62 -0.75 4.39 4.46 1u83A1 THR 18 HB 0.03 -0.00 -0.18 -0.04 4.32 4.12 1u83A1 THR 18 HG23 0.03 -0.01 -0.14 -0.04 1.22 1.06 1u83A1 GLY 19 H 0.03 0.32 0.01 -0.55 8.43 8.25 1u83A1 GLY 19 HA2 0.04 0.15 -0.09 -0.51 4.01 3.60 1u83A1 GLY 19 HA3 0.03 -0.03 0.47 -0.51 4.01 3.98 1u83A1 GLN 20 H 0.03 -0.03 -0.31 -0.55 8.47 7.62 1u83A1 GLN 20 HA 0.07 0.17 0.43 -0.75 4.36 4.28 1u83A1 GLN 20 HB2 0.00 -0.08 -0.16 -0.04 2.15 1.87 1u83A1 GLN 20 HB3 0.16 -0.05 -0.15 -0.04 2.02 1.94 1u83A1 GLN 20 HG2 0.12 0.12 -0.37 -0.04 2.40 2.23 1u83A1 GLN 20 HG3 0.06 -0.13 -0.57 -0.04 2.39 1.70 1u83A1 GLN 20 HE21 0.19 -0.08 -0.09 -0.04 6.97 6.95 1u83A1 GLN 20 HE22 0.16 0.66 0.01 -0.04 7.69 8.48 1u83A1 SER 21 H 0.09 0.16 0.15 -0.55 8.46 8.31 1u83A1 SER 21 HA 0.03 0.21 0.95 -0.75 4.49 4.92 1u83A1 SER 21 HB2 0.03 0.06 0.26 -0.04 3.95 4.26 1u83A1 SER 21 HB3 0.01 -0.08 0.01 -0.04 3.93 3.83 1u83A1 ILE 22 H 0.02 0.77 0.26 -0.55 8.25 8.75 1u83A1 ILE 22 HA 0.11 0.23 0.97 -0.75 4.18 4.74 1u83A1 ILE 22 HB 0.01 -0.14 0.18 -0.04 1.89 1.90 1u83A1 ILE 22 HG12 -0.12 0.04 -0.23 -0.04 1.49 1.14 1u83A1 ILE 22 HG13 -0.12 0.09 -0.32 -0.04 1.21 0.83 1u83A1 ILE 22 HG23 0.14 -0.03 -0.30 -0.04 0.93 0.69 1u83A1 ILE 22 HD13 -0.35 -0.01 -0.25 -0.04 0.88 0.23 1u83A1 LEU 23 H -0.01 0.68 0.26 -0.55 8.37 8.75 1u83A1 LEU 23 HA 0.02 0.20 0.75 -0.75 4.35 4.56 1u83A1 LEU 23 HB2 -0.22 0.10 0.12 -0.04 1.64 1.60 1u83A1 LEU 23 HB3 -0.16 -0.09 -0.10 -0.04 1.64 1.25 1u83A1 LEU 23 HG -0.15 0.06 -0.31 -0.04 1.64 1.20 1u83A1 LEU 23 HD13 -0.09 0.01 -0.25 -0.04 0.93 0.56 1u83A1 LEU 23 HD23 -0.67 -0.02 -0.10 -0.04 0.89 0.07 1u83A1 ILE 24 H 0.19 0.55 0.11 -0.55 8.25 8.55 1u83A1 ILE 24 HA 0.05 0.23 1.14 -0.75 4.18 4.85 1u83A1 ILE 24 HB 0.10 -0.06 -0.07 -0.04 1.89 1.82 1u83A1 ILE 24 HG12 0.05 -0.07 -0.44 -0.04 1.49 0.99 1u83A1 ILE 24 HG13 -0.02 0.08 -0.01 -0.04 1.21 1.22 1u83A1 ILE 24 HG23 0.18 0.02 -0.16 -0.04 0.93 0.92 1u83A1 ILE 24 HD13 0.28 -0.02 -0.07 -0.04 0.88 1.03 1u83A1 ASP 25 H 0.01 0.81 0.31 -0.55 8.40 8.98 1u83A1 ASP 25 HA -0.04 0.10 0.82 -0.75 4.63 4.76 1u83A1 ASP 25 HB2 0.28 0.12 -0.03 -0.04 2.71 3.03 1u83A1 ASP 25 HB3 0.11 0.01 0.18 -0.04 2.70 2.96 1u83A1 ASN 26 H -0.47 0.23 0.10 -0.55 8.53 7.83 1u83A1 ASN 26 HA -0.54 0.11 0.68 -0.75 4.76 4.26 1u83A1 ASN 26 HB2 0.10 0.05 0.14 -0.04 2.88 3.13 1u83A1 ASN 26 HB3 0.05 0.01 0.00 -0.04 2.79 2.80 1u83A1 ASN 26 HD21 -0.11 0.02 -0.03 -0.04 7.03 6.86 1u83A1 ASN 26 HD22 0.05 0.02 -0.00 -0.04 7.74 7.76 1u83A1 GLY 27 H -0.30 -0.08 -0.35 -0.55 8.43 7.15 1u83A1 GLY 27 HA2 -0.15 0.05 0.15 -0.51 4.01 3.55 1u83A1 GLY 27 HA3 -0.17 0.25 0.87 -0.51 4.01 4.45 1u83A1 TYR 28 H -0.16 -0.11 0.04 -0.55 8.29 7.51 1u83A1 TYR 28 HA 0.01 0.15 0.43 -0.75 4.56 4.40 1u83A1 TYR 28 HB2 0.05 -0.03 0.06 -0.04 3.06 3.10 1u83A1 TYR 28 HB3 0.28 0.09 -0.01 -0.04 2.98 3.29 1u83A1 TYR 28 HD2 -0.45 0.04 0.05 -0.04 7.15 6.75 1u83A1 TYR 28 HE2 -0.24 0.13 0.10 -0.04 6.85 6.81 1u83A1 PRO 29 HA 0.06 0.10 0.51 -0.51 4.44 4.61 1u83A1 PRO 29 HB2 0.11 -0.07 0.05 -0.04 2.28 2.32 1u83A1 PRO 29 HB3 0.06 0.12 0.14 -0.04 2.02 2.30 1u83A1 PRO 29 HG2 0.21 -0.11 0.09 -0.04 2.03 2.18 1u83A1 PRO 29 HG3 0.07 0.12 0.09 -0.04 2.03 2.27 1u83A1 PRO 29 HD2 0.27 0.05 0.22 -0.04 3.68 4.17 1u83A1 PRO 29 HD3 0.08 0.25 0.19 -0.04 3.65 4.13 1u83A1 LEU 30 H 0.05 0.16 0.15 -0.55 8.37 8.18 1u83A1 LEU 30 HA 0.06 0.12 0.30 -0.75 4.35 4.08 1u83A1 LEU 30 HB2 -0.01 0.01 0.14 -0.04 1.64 1.74 1u83A1 LEU 30 HB3 0.04 -0.03 0.14 -0.04 1.64 1.75 1u83A1 LEU 30 HG 0.05 0.03 -0.27 -0.04 1.64 1.41 1u83A1 LEU 30 HD13 -0.03 0.01 -0.06 -0.04 0.93 0.82 1u83A1 LEU 30 HD23 0.00 0.01 -0.01 -0.04 0.89 0.85 1u83A1 GLN 31 H 0.10 0.12 -0.05 -0.55 8.47 8.09 1u83A1 GLN 31 HA 0.09 0.12 0.40 -0.75 4.36 4.22 1u83A1 GLN 31 HB2 0.11 -0.03 0.05 -0.04 2.15 2.24 1u83A1 GLN 31 HB3 0.08 0.08 0.00 -0.04 2.02 2.14 1u83A1 GLN 31 HG2 0.06 -0.07 0.06 -0.04 2.40 2.41 1u83A1 GLN 31 HG3 0.05 0.07 0.02 -0.04 2.39 2.49 1u83A1 GLN 31 HE21 0.04 0.07 -0.05 -0.04 6.97 6.99 1u83A1 GLN 31 HE22 0.04 -0.06 -0.03 -0.04 7.69 7.60 1u83A1 PHE 32 H 0.27 0.09 -0.25 -0.55 8.34 7.90 1u83A1 PHE 32 HA 0.04 0.09 0.40 -0.75 4.62 4.40 1u83A1 PHE 32 HB2 0.06 -0.00 0.07 -0.04 3.15 3.23 1u83A1 PHE 32 HB3 0.09 0.08 0.06 -0.04 3.06 3.24 1u83A1 PHE 32 HD2 -0.04 -0.00 -0.07 -0.04 7.28 7.13 1u83A1 PHE 32 HE2 -0.33 -0.01 -0.05 -0.04 7.38 6.95 1u83A1 PHE 32 HZ -0.04 0.00 -0.07 -0.04 7.32 7.17 1u83A1 PHE 33 H 0.32 0.47 -0.27 -0.55 8.34 8.30 1u83A1 PHE 33 HA -0.01 -0.03 0.32 -0.75 4.62 4.14 1u83A1 PHE 33 HB2 0.12 0.00 -0.10 -0.04 3.15 3.14 1u83A1 PHE 33 HB3 0.07 0.20 0.12 -0.04 3.06 3.41 1u83A1 PHE 33 HD2 0.08 -0.03 -0.18 -0.04 7.28 7.11 1u83A1 PHE 33 HE2 0.19 0.05 -0.08 -0.04 7.38 7.50 1u83A1 PHE 33 HZ 0.15 0.07 -0.14 -0.04 7.32 7.37 1u83A1 LYS 34 H 0.22 0.57 -0.07 -0.55 8.42 8.59 1u83A1 LYS 34 HA 0.05 0.06 0.37 -0.75 4.32 4.05 1u83A1 LYS 34 HB2 0.07 0.04 0.12 -0.04 1.87 2.06 1u83A1 LYS 34 HB3 0.05 0.02 -0.02 -0.04 1.79 1.79 1u83A1 LYS 34 HG2 0.18 0.03 -0.01 -0.04 1.46 1.62 1u83A1 LYS 34 HG3 0.19 0.09 0.00 -0.04 1.46 1.70 1u83A1 LYS 34 HD2 0.07 -0.07 -0.07 -0.04 1.69 1.57 1u83A1 LYS 34 HD3 0.07 0.04 -0.03 -0.04 1.68 1.72 1u83A1 LYS 34 HE2 0.08 0.07 -0.05 -0.04 2.99 3.06 1u83A1 LYS 34 HE3 0.06 -0.08 -0.10 -0.04 2.99 2.83 1u83A1 ASP 35 H -0.07 0.52 -0.19 -0.55 8.40 8.11 1u83A1 ASP 35 HA -0.09 0.03 0.42 -0.75 4.63 4.23 1u83A1 ASP 35 HB2 -0.03 0.05 0.13 -0.04 2.71 2.81 1u83A1 ASP 35 HB3 -0.20 0.05 0.17 -0.04 2.70 2.69 1u83A1 ALA 36 H -0.43 0.63 -0.12 -0.55 8.40 7.93 1u83A1 ALA 36 HA -0.30 0.01 0.39 -0.75 4.34 3.68 1u83A1 ALA 36 HB3 -0.50 -0.00 0.05 -0.04 1.41 0.92 1u83A1 ILE 37 H -0.39 0.55 -0.12 -0.55 8.25 7.73 1u83A1 ILE 37 HA -0.41 0.02 0.35 -0.75 4.18 3.38 1u83A1 ILE 37 HB -0.38 0.05 0.09 -0.04 1.89 1.61 1u83A1 ILE 37 HG12 -0.84 0.22 0.04 -0.04 1.49 0.86 1u83A1 ILE 37 HG13 -0.60 -0.04 -0.11 -0.04 1.21 0.42 1u83A1 ILE 37 HG23 -0.45 0.02 -0.20 -0.04 0.93 0.26 1u83A1 ILE 37 HD13 -0.55 -0.02 -0.12 -0.04 0.88 0.15 1u83A1 ALA 38 H -0.30 0.57 -0.16 -0.55 8.40 7.96 1u83A1 ALA 38 HA -0.42 0.05 0.41 -0.75 4.34 3.63 1u83A1 ALA 38 HB3 -0.11 -0.00 0.10 -0.04 1.41 1.36 1u83A1 GLY 39 H -0.18 0.44 -0.20 -0.55 8.43 7.94 1u83A1 GLY 39 HA2 -0.08 0.03 0.42 -0.51 4.01 3.88 1u83A1 GLY 39 HA3 -0.09 -0.02 0.31 -0.51 4.01 3.70 1u83A1 ALA 40 H -0.19 0.34 -0.34 -0.55 8.40 7.67 1u83A1 ALA 40 HA -0.08 0.19 0.88 -0.75 4.34 4.57 1u83A1 ALA 40 HB3 -0.04 -0.00 -0.09 -0.04 1.41 1.24 1u83A1 SER 41 H -0.20 0.36 -0.01 -0.55 8.46 8.07 1u83A1 SER 41 HA -0.18 -0.02 0.36 -0.75 4.49 3.90 1u83A1 SER 41 HB2 -0.04 0.18 0.11 -0.04 3.95 4.16 1u83A1 SER 41 HB3 -0.22 0.18 0.18 -0.04 3.93 4.04 1u83A1 ASP 42 H -0.33 0.06 -0.22 -0.55 8.40 7.36 1u83A1 ASP 42 HA -0.20 0.11 0.40 -0.75 4.63 4.19 1u83A1 ASP 42 HB2 -0.95 -0.03 0.01 -0.04 2.71 1.70 1u83A1 ASP 42 HB3 -0.42 0.01 0.05 -0.04 2.70 2.31 1u83A1 TYR 43 H -0.35 0.47 -0.33 -0.55 8.29 7.54 1u83A1 TYR 43 HA -0.04 0.21 0.86 -0.75 4.56 4.84 1u83A1 TYR 43 HB2 -0.07 0.04 0.05 -0.04 3.06 3.03 1u83A1 TYR 43 HB3 -0.04 -0.04 0.18 -0.04 2.98 3.04 1u83A1 TYR 43 HD2 -0.04 0.06 -0.08 -0.04 7.15 7.05 1u83A1 TYR 43 HE2 -0.03 0.00 -0.03 -0.04 6.85 6.75 1u83A1 ILE 44 H -0.08 0.61 -0.17 -0.55 8.25 8.06 1u83A1 ILE 44 HA -0.04 0.07 0.96 -0.75 4.18 4.42 1u83A1 ILE 44 HB -0.15 0.11 0.09 -0.04 1.89 1.89 1u83A1 ILE 44 HG12 -0.17 -0.05 -0.17 -0.04 1.49 1.06 1u83A1 ILE 44 HG13 -0.11 0.17 -0.30 -0.04 1.21 0.92 1u83A1 ILE 44 HG23 -0.18 -0.05 -0.15 -0.04 0.93 0.51 1u83A1 ILE 44 HD13 -0.34 -0.04 -0.20 -0.04 0.88 0.27 1u83A1 ASP 45 H 0.03 0.32 0.33 -0.55 8.40 8.54 1u83A1 ASP 45 HA -0.10 0.32 1.03 -0.75 4.63 5.13 1u83A1 ASP 45 HB2 0.24 -0.09 0.10 -0.04 2.71 2.92 1u83A1 ASP 45 HB3 0.00 0.01 0.08 -0.04 2.70 2.75 1u83A1 PHE 46 H 0.16 0.38 0.37 -0.55 8.34 8.70 1u83A1 PHE 46 HA -0.04 0.41 0.88 -0.75 4.62 5.11 1u83A1 PHE 46 HB2 0.02 -0.11 -0.05 -0.04 3.15 2.97 1u83A1 PHE 46 HB3 0.14 -0.07 -0.16 -0.04 3.06 2.93 1u83A1 PHE 46 HD2 -0.08 -0.08 -0.33 -0.04 7.28 6.75 1u83A1 PHE 46 HE2 -0.99 0.04 -0.15 -0.04 7.38 6.23 1u83A1 PHE 46 HZ -0.65 0.06 -0.12 -0.04 7.32 6.56 1u83A1 VAL 47 H 0.06 0.63 0.27 -0.55 8.24 8.65 1u83A1 VAL 47 HA -0.06 0.18 0.87 -0.75 4.13 4.36 1u83A1 VAL 47 HB -0.10 0.06 0.03 -0.04 2.12 2.07 1u83A1 VAL 47 HG13 -0.11 -0.05 -0.29 -0.04 0.97 0.48 1u83A1 VAL 47 HG23 -0.13 0.01 -0.21 -0.04 0.95 0.58 1u83A1 LYS 48 H -0.20 0.77 0.26 -0.55 8.42 8.71 1u83A1 LYS 48 HA -0.94 0.30 0.94 -0.75 4.32 3.86 1u83A1 LYS 48 HB2 -0.87 0.05 -0.13 -0.04 1.87 0.87 1u83A1 LYS 48 HB3 -0.24 -0.06 0.04 -0.04 1.79 1.49 1u83A1 LYS 48 HG2 -0.22 -0.10 -0.62 -0.04 1.46 0.48 1u83A1 LYS 48 HG3 -0.76 0.11 -0.39 -0.04 1.46 0.38 1u83A1 LYS 48 HD2 0.13 -0.16 -0.15 -0.04 1.69 1.47 1u83A1 LYS 48 HD3 0.11 0.09 -0.18 -0.04 1.68 1.66 1u83A1 LYS 48 HE2 0.04 0.04 -0.12 -0.04 2.99 2.91 1u83A1 LYS 48 HE3 0.08 -0.12 -0.13 -0.04 2.99 2.78 1u83A1 PHE 49 H -0.27 0.67 0.30 -0.55 8.34 8.49 1u83A1 PHE 49 HA -0.11 0.08 0.75 -0.75 4.62 4.58 1u83A1 PHE 49 HB2 0.20 -0.02 0.24 -0.04 3.15 3.53 1u83A1 PHE 49 HB3 -0.01 -0.06 0.06 -0.04 3.06 3.01 1u83A1 PHE 49 HD2 -0.10 -0.03 -0.06 -0.04 7.28 7.06 1u83A1 PHE 49 HE2 -0.24 0.02 -0.09 -0.04 7.38 7.03 1u83A1 PHE 49 HZ -0.16 0.05 -0.19 -0.04 7.32 6.98 1u83A1 GLY 50 H -0.28 0.51 0.23 -0.55 8.43 8.35 1u83A1 GLY 50 HA2 -0.14 -0.08 0.29 -0.51 4.01 3.58 1u83A1 GLY 50 HA3 -1.14 0.08 0.27 -0.51 4.01 2.70 1u83A1 TRP 51 H 0.39 0.06 0.16 -0.55 7.97 8.03 1u83A1 TRP 51 HA 0.09 -0.16 0.35 -0.75 4.62 4.14 1u83A1 TRP 51 HB2 0.03 0.03 0.14 -0.04 3.23 3.38 1u83A1 TRP 51 HB3 0.04 0.03 0.09 -0.04 3.23 3.35 1u83A1 TRP 51 HD1 0.00 -0.05 -0.00 -0.04 7.22 7.13 1u83A1 TRP 51 HE1 -0.01 0.10 -0.07 -0.04 10.20 10.18 1u83A1 TRP 51 HE3 0.04 -0.06 -0.00 -0.04 7.59 7.53 1u83A1 TRP 51 HZ2 -0.02 0.11 -0.01 -0.04 7.44 7.48 1u83A1 TRP 51 HZ3 0.03 0.03 -0.05 -0.04 7.13 7.10 1u83A1 TRP 51 HH2 -0.01 0.03 -0.02 -0.04 7.19 7.15 1u83A1 GLY 52 H 0.53 0.15 0.11 -0.55 8.43 8.67 1u83A1 GLY 52 HA2 0.05 0.16 0.74 -0.51 4.01 4.45 1u83A1 GLY 52 HA3 0.11 0.07 0.34 -0.51 4.01 4.02 1u83A1 THR 53 H -0.50 0.62 -0.17 -0.55 8.28 7.68 1u83A1 THR 53 HA -0.12 0.06 0.31 -0.75 4.39 3.88 1u83A1 THR 53 HB -0.25 -0.03 -0.14 -0.04 4.32 3.85 1u83A1 THR 53 HG23 -0.87 -0.01 -0.09 -0.04 1.22 0.21 1u83A1 SER 54 H -0.08 0.22 -0.29 -0.55 8.46 7.75 1u83A1 SER 54 HA -0.24 0.02 0.34 -0.75 4.49 3.86 1u83A1 SER 54 HB2 -0.25 0.05 0.02 -0.04 3.95 3.73 1u83A1 SER 54 HB3 0.07 -0.01 0.07 -0.04 3.93 4.02 1u83A1 LEU 55 H -0.08 0.26 -0.36 -0.55 8.37 7.64 1u83A1 LEU 55 HA -0.01 0.08 0.38 -0.75 4.35 4.04 1u83A1 LEU 55 HB2 -0.04 0.14 0.08 -0.04 1.64 1.77 1u83A1 LEU 55 HB3 -0.04 0.00 0.03 -0.04 1.64 1.59 1u83A1 LEU 55 HG -0.12 -0.08 0.04 -0.04 1.64 1.44 1u83A1 LEU 55 HD13 -0.08 -0.00 0.01 -0.04 0.93 0.82 1u83A1 LEU 55 HD23 -0.21 0.01 -0.02 -0.04 0.89 0.63 1u83A1 LEU 56 H -0.07 0.33 -0.32 -0.55 8.37 7.77 1u83A1 LEU 56 HA -0.03 0.18 0.74 -0.75 4.35 4.48 1u83A1 LEU 56 HB2 -0.04 0.04 0.05 -0.04 1.64 1.65 1u83A1 LEU 56 HB3 -0.02 -0.04 0.15 -0.04 1.64 1.69 1u83A1 LEU 56 HG -0.01 0.01 -0.06 -0.04 1.64 1.54 1u83A1 LEU 56 HD13 0.02 -0.01 -0.02 -0.04 0.93 0.87 1u83A1 LEU 56 HD23 -0.01 0.02 -0.15 -0.04 0.89 0.71 1u83A1 THR 57 H -0.10 0.43 -0.44 -0.55 8.28 7.62 1u83A1 THR 57 HA -0.10 0.07 0.76 -0.75 4.39 4.37 1u83A1 THR 57 HB -0.24 0.15 0.20 -0.04 4.32 4.39 1u83A1 THR 57 HG23 -0.23 -0.07 -0.20 -0.04 1.22 0.68 1u83A1 LYS 58 H -0.06 0.22 0.15 -0.55 8.42 8.18 1u83A1 LYS 58 HA -0.03 0.18 0.44 -0.75 4.32 4.16 1u83A1 LYS 58 HB2 -0.03 -0.05 0.09 -0.04 1.87 1.84 1u83A1 LYS 58 HB3 -0.02 0.03 0.10 -0.04 1.79 1.86 1u83A1 LYS 58 HG2 -0.03 0.07 0.08 -0.04 1.46 1.54 1u83A1 LYS 58 HG3 -0.01 0.01 0.04 -0.04 1.46 1.45 1u83A1 LYS 58 HD2 -0.01 -0.00 -0.01 -0.04 1.69 1.63 1u83A1 LYS 58 HD3 -0.02 -0.00 -0.27 -0.04 1.68 1.35 1u83A1 LYS 58 HE2 -0.02 0.11 -0.05 -0.04 2.99 2.98 1u83A1 LYS 58 HE3 -0.01 -0.03 -0.01 -0.04 2.99 2.90 1u83A1 ASP 59 H -0.09 0.08 -0.22 -0.55 8.40 7.61 1u83A1 ASP 59 HA -0.05 0.26 0.85 -0.75 4.63 4.93 1u83A1 ASP 59 HB2 -0.10 0.00 0.07 -0.04 2.71 2.64 1u83A1 ASP 59 HB3 -0.07 -0.02 0.17 -0.04 2.70 2.74 1u83A1 LEU 60 H -0.14 0.46 -0.43 -0.55 8.37 7.71 1u83A1 LEU 60 HA -0.42 -0.00 0.32 -0.75 4.35 3.50 1u83A1 LEU 60 HB2 -0.32 0.23 0.15 -0.04 1.64 1.65 1u83A1 LEU 60 HB3 -0.26 0.02 0.08 -0.04 1.64 1.44 1u83A1 LEU 60 HG -0.74 0.02 -0.13 -0.04 1.64 0.75 1u83A1 LEU 60 HD13 -0.96 -0.03 0.03 -0.04 0.93 -0.07 1u83A1 LEU 60 HD23 -0.89 0.05 -0.01 -0.04 0.89 -0.00 1u83A1 GLU 61 H -0.03 0.17 -0.16 -0.55 8.60 8.05 1u83A1 GLU 61 HA 0.02 0.13 0.36 -0.75 4.29 4.05 1u83A1 GLU 61 HB2 0.13 0.06 0.09 -0.04 2.09 2.33 1u83A1 GLU 61 HB3 0.03 -0.05 0.06 -0.04 1.99 1.98 1u83A1 GLU 61 HG2 0.03 0.06 0.02 -0.04 2.34 2.41 1u83A1 GLU 61 HG3 0.04 0.04 -0.01 -0.04 2.34 2.36 1u83A1 GLU 62 H -0.06 0.10 -0.29 -0.55 8.60 7.80 1u83A1 GLU 62 HA -0.01 0.09 0.42 -0.75 4.29 4.03 1u83A1 GLU 62 HB2 -0.05 0.05 0.10 -0.04 2.09 2.14 1u83A1 GLU 62 HB3 -0.01 0.00 0.01 -0.04 1.99 1.96 1u83A1 GLU 62 HG2 -0.00 0.01 0.01 -0.04 2.34 2.32 1u83A1 GLU 62 HG3 -0.00 0.04 -0.01 -0.04 2.34 2.33 1u83A1 LYS 63 H -0.19 0.45 -0.15 -0.55 8.42 7.98 1u83A1 LYS 63 HA -0.18 0.01 0.40 -0.75 4.32 3.79 1u83A1 LYS 63 HB2 -0.40 0.14 0.15 -0.04 1.87 1.72 1u83A1 LYS 63 HB3 -0.50 -0.02 -0.06 -0.04 1.79 1.17 1u83A1 LYS 63 HG2 -1.04 -0.03 -0.04 -0.04 1.46 0.31 1u83A1 LYS 63 HG3 -0.41 0.08 -0.06 -0.04 1.46 1.04 1u83A1 LYS 63 HD2 -0.45 -0.02 -0.11 -0.04 1.69 1.07 1u83A1 LYS 63 HD3 -0.75 -0.01 -0.08 -0.04 1.68 0.79 1u83A1 LYS 63 HE2 -0.39 -0.01 -0.17 -0.04 2.99 2.38 1u83A1 LYS 63 HE3 -0.24 -0.10 -0.13 -0.04 2.99 2.49 1u83A1 ILE 64 H -0.18 0.61 -0.06 -0.55 8.25 8.06 1u83A1 ILE 64 HA -0.18 0.01 0.39 -0.75 4.18 3.65 1u83A1 ILE 64 HB -0.20 0.08 0.15 -0.04 1.89 1.88 1u83A1 ILE 64 HG12 -0.96 -0.05 -0.00 -0.04 1.49 0.44 1u83A1 ILE 64 HG13 -0.43 0.00 0.05 -0.04 1.21 0.79 1u83A1 ILE 64 HG23 -0.44 0.04 -0.08 -0.04 0.93 0.40 1u83A1 ILE 64 HD13 -0.39 0.01 -0.05 -0.04 0.88 0.41 1u83A1 SER 65 H -0.04 0.50 -0.16 -0.55 8.46 8.22 1u83A1 SER 65 HA 0.02 0.05 0.43 -0.75 4.49 4.23 1u83A1 SER 65 HB2 -0.00 0.04 0.11 -0.04 3.95 4.06 1u83A1 SER 65 HB3 0.01 0.04 0.16 -0.04 3.93 4.10 1u83A1 THR 66 H 0.09 0.51 -0.21 -0.55 8.28 8.12 1u83A1 THR 66 HA 0.16 0.01 0.39 -0.75 4.39 4.20 1u83A1 THR 66 HB 0.33 0.13 0.12 -0.04 4.32 4.85 1u83A1 THR 66 HG23 0.18 -0.03 -0.10 -0.04 1.22 1.23 1u83A1 LEU 67 H 0.17 0.41 -0.25 -0.55 8.37 8.15 1u83A1 LEU 67 HA 0.12 0.03 0.37 -0.75 4.35 4.13 1u83A1 LEU 67 HB2 0.13 0.09 0.14 -0.04 1.64 1.97 1u83A1 LEU 67 HB3 0.14 0.14 -0.11 -0.04 1.64 1.77 1u83A1 LEU 67 HG 0.41 0.18 -0.04 -0.04 1.64 2.15 1u83A1 LEU 67 HD13 0.16 -0.03 -0.16 -0.04 0.93 0.86 1u83A1 LEU 67 HD23 0.05 -0.02 -0.15 -0.04 0.89 0.72 1u83A1 LYS 68 H 0.09 0.57 0.02 -0.55 8.42 8.55 1u83A1 LYS 68 HA 0.08 0.05 0.43 -0.75 4.32 4.12 1u83A1 LYS 68 HB2 0.05 0.04 0.16 -0.04 1.87 2.09 1u83A1 LYS 68 HB3 0.06 -0.04 0.06 -0.04 1.79 1.82 1u83A1 LYS 68 HG2 0.20 -0.02 0.08 -0.04 1.46 1.69 1u83A1 LYS 68 HG3 0.13 0.18 0.12 -0.04 1.46 1.85 1u83A1 LYS 68 HD2 0.06 -0.06 -0.02 -0.04 1.69 1.63 1u83A1 LYS 68 HD3 0.10 -0.03 0.02 -0.04 1.68 1.73 1u83A1 LYS 68 HE2 0.34 0.04 0.05 -0.04 2.99 3.38 1u83A1 LYS 68 HE3 0.20 -0.05 -0.01 -0.04 2.99 3.09 1u83A1 GLU 69 H 0.05 0.46 -0.31 -0.55 8.60 8.26 1u83A1 GLU 69 HA -0.06 -0.01 0.40 -0.75 4.29 3.86 1u83A1 GLU 69 HB2 -0.02 -0.00 0.12 -0.04 2.09 2.15 1u83A1 GLU 69 HB3 0.01 0.14 0.13 -0.04 1.99 2.23 1u83A1 GLU 69 HG2 -0.41 0.03 -0.11 -0.04 2.34 1.81 1u83A1 GLU 69 HG3 -0.13 -0.06 0.07 -0.04 2.34 2.18 1u83A1 HIS 70 H 0.09 0.36 -0.52 -0.55 8.41 7.80 1u83A1 HIS 70 HA -0.04 0.12 0.83 -0.75 4.63 4.78 1u83A1 HIS 70 HB2 -0.05 0.05 0.07 -0.04 3.26 3.30 1u83A1 HIS 70 HB3 -0.08 -0.04 0.14 -0.04 3.20 3.18 1u83A1 HIS 70 HD2 -0.07 -0.00 0.02 -0.04 6.97 6.87 1u83A1 HIS 70 HE1 -0.01 -0.10 -0.04 -0.04 7.75 7.55 1u83A1 ASP 71 H -0.00 0.37 -0.34 -0.55 8.40 7.88 1u83A1 ASP 71 HA -0.02 0.00 0.34 -0.75 4.63 4.20 1u83A1 ASP 71 HB2 -0.03 0.14 -0.00 -0.04 2.71 2.77 1u83A1 ASP 71 HB3 -0.04 -0.08 0.17 -0.04 2.70 2.71 1u83A1 ILE 72 H 0.02 0.42 -0.06 -0.55 8.25 8.07 1u83A1 ILE 72 HA -0.13 0.28 0.89 -0.75 4.18 4.47 1u83A1 ILE 72 HB 0.01 -0.13 -0.06 -0.04 1.89 1.67 1u83A1 ILE 72 HG12 -0.09 0.34 -0.12 -0.04 1.49 1.58 1u83A1 ILE 72 HG13 -0.03 0.21 -0.64 -0.04 1.21 0.71 1u83A1 ILE 72 HG23 -0.06 -0.03 -0.49 -0.04 0.93 0.31 1u83A1 ILE 72 HD13 -0.11 -0.08 -0.08 -0.04 0.88 0.57 1u83A1 THR 73 H -0.39 0.65 0.27 -0.55 8.28 8.26 1u83A1 THR 73 HA -0.06 0.10 0.67 -0.75 4.39 4.35 1u83A1 THR 73 HB -1.37 0.01 0.12 -0.04 4.32 3.03 1u83A1 THR 73 HG23 -0.14 -0.00 0.02 -0.04 1.22 1.06 1u83A1 PHE 74 H -0.32 0.22 0.27 -0.55 8.34 7.97 1u83A1 PHE 74 HA -0.04 0.21 1.01 -0.75 4.62 5.04 1u83A1 PHE 74 HB2 -0.18 -0.06 0.12 -0.04 3.15 2.99 1u83A1 PHE 74 HB3 -0.03 0.05 -0.16 -0.04 3.06 2.88 1u83A1 PHE 74 HD2 -0.08 -0.01 -0.12 -0.04 7.28 7.04 1u83A1 PHE 74 HE2 -0.02 0.02 -0.05 -0.04 7.38 7.29 1u83A1 PHE 74 HZ 0.09 0.34 -0.26 -0.04 7.32 7.45 1u83A1 PHE 75 H -0.22 0.44 0.36 -0.55 8.34 8.37 1u83A1 PHE 75 HA -0.32 0.17 0.46 -0.75 4.62 4.18 1u83A1 PHE 75 HB2 -0.04 -0.08 -0.04 -0.04 3.15 2.95 1u83A1 PHE 75 HB3 -0.06 0.19 -0.27 -0.04 3.06 2.89 1u83A1 PHE 75 HD2 0.06 0.10 -0.40 -0.04 7.28 7.00 1u83A1 PHE 75 HE2 -0.07 -0.04 -0.27 -0.04 7.38 6.96 1u83A1 PHE 75 HZ -0.11 -0.03 -0.23 -0.04 7.32 6.91 1u83A1 PHE 76 H 0.17 0.20 0.19 -0.55 8.34 8.35 1u83A1 PHE 76 HA 0.18 0.13 0.90 -0.75 4.62 5.08 1u83A1 PHE 76 HB2 0.35 0.00 0.11 -0.04 3.15 3.58 1u83A1 PHE 76 HB3 0.27 0.04 0.14 -0.04 3.06 3.46 1u83A1 PHE 76 HD2 0.22 -0.01 0.03 -0.04 7.28 7.49 1u83A1 PHE 76 HE2 -0.13 0.03 -0.05 -0.04 7.38 7.20 1u83A1 PHE 76 HZ -0.38 0.07 -0.05 -0.04 7.32 6.92 1u83A1 GLY 77 H 0.23 0.62 0.20 -0.55 8.43 8.93 1u83A1 GLY 77 HA2 0.22 0.06 0.33 -0.51 4.01 4.12 1u83A1 GLY 77 HA3 0.22 -0.16 0.39 -0.51 4.01 3.96 1u83A1 GLY 78 H 0.21 0.17 0.11 -0.55 8.43 8.38 1u83A1 GLY 78 HA2 0.16 0.36 0.37 -0.51 4.01 4.38 1u83A1 GLY 78 HA3 0.12 0.05 0.17 -0.51 4.01 3.84 1u83A1 THR 79 H 0.19 0.03 -0.35 -0.55 8.28 7.61 1u83A1 THR 79 HA 0.07 0.07 0.37 -0.75 4.39 4.15 1u83A1 THR 79 HB 0.25 -0.10 -0.01 -0.04 4.32 4.42 1u83A1 THR 79 HG23 0.06 0.03 -0.06 -0.04 1.22 1.21 1u83A1 LEU 80 H 0.20 0.40 -0.41 -0.55 8.37 8.01 1u83A1 LEU 80 HA 0.10 0.04 0.34 -0.75 4.35 4.08 1u83A1 LEU 80 HB2 0.20 0.13 -0.01 -0.04 1.64 1.91 1u83A1 LEU 80 HB3 0.34 0.15 0.03 -0.04 1.64 2.12 1u83A1 LEU 80 HG 0.38 -0.00 -0.16 -0.04 1.64 1.81 1u83A1 LEU 80 HD13 0.07 -0.02 0.03 -0.04 0.93 0.96 1u83A1 LEU 80 HD23 -0.04 0.01 -0.01 -0.04 0.89 0.80 1u83A1 PHE 81 H 0.09 0.23 -0.18 -0.55 8.34 7.93 1u83A1 PHE 81 HA -1.43 0.04 0.41 -0.75 4.62 2.88 1u83A1 PHE 81 HB2 -0.94 0.09 0.17 -0.04 3.15 2.43 1u83A1 PHE 81 HB3 -0.31 0.10 0.28 -0.04 3.06 3.09 1u83A1 PHE 81 HD2 -0.66 -0.03 0.08 -0.04 7.28 6.62 1u83A1 PHE 81 HE2 -0.20 0.07 0.01 -0.04 7.38 7.21 1u83A1 PHE 81 HZ -1.05 0.04 -0.02 -0.04 7.32 6.24 1u83A1 GLU 82 H -0.08 0.45 -0.13 -0.55 8.60 8.29 1u83A1 GLU 82 HA -0.63 0.07 0.41 -0.75 4.29 3.39 1u83A1 GLU 82 HB2 -0.07 0.04 0.12 -0.04 2.09 2.14 1u83A1 GLU 82 HB3 -0.13 -0.06 0.05 -0.04 1.99 1.81 1u83A1 GLU 82 HG2 -0.06 0.19 0.11 -0.04 2.34 2.54 1u83A1 GLU 82 HG3 0.10 0.19 0.07 -0.04 2.34 2.66 1u83A1 LYS 83 H -0.12 0.47 -0.32 -0.55 8.42 7.89 1u83A1 LYS 83 HA -0.14 0.02 0.39 -0.75 4.32 3.83 1u83A1 LYS 83 HB2 -0.07 0.05 0.13 -0.04 1.87 1.94 1u83A1 LYS 83 HB3 -0.18 0.10 0.12 -0.04 1.79 1.79 1u83A1 LYS 83 HG2 -0.16 -0.03 -0.02 -0.04 1.46 1.20 1u83A1 LYS 83 HG3 -0.26 0.02 -0.12 -0.04 1.46 1.06 1u83A1 LYS 83 HD2 -0.11 -0.00 0.05 -0.04 1.69 1.58 1u83A1 LYS 83 HD3 -0.07 -0.05 -0.01 -0.04 1.68 1.51 1u83A1 LYS 83 HE2 -0.09 -0.01 -0.03 -0.04 2.99 2.82 1u83A1 LYS 83 HE3 -0.12 0.03 -0.03 -0.04 2.99 2.83 1u83A1 TYR 84 H -0.04 0.51 -0.11 -0.55 8.29 8.10 1u83A1 TYR 84 HA -0.08 0.07 0.38 -0.75 4.56 4.17 1u83A1 TYR 84 HB2 -0.18 0.14 0.10 -0.04 3.06 3.08 1u83A1 TYR 84 HB3 0.00 -0.07 -0.29 -0.04 2.98 2.59 1u83A1 TYR 84 HD2 0.01 0.17 0.02 -0.04 7.15 7.31 1u83A1 TYR 84 HE2 -0.11 -0.01 -0.05 -0.04 6.85 6.64 1u83A1 VAL 85 H -0.38 0.52 -0.22 -0.55 8.24 7.61 1u83A1 VAL 85 HA -0.15 -0.09 0.44 -0.75 4.13 3.57 1u83A1 VAL 85 HB -0.53 0.09 0.17 -0.04 2.12 1.81 1u83A1 VAL 85 HG13 -0.21 0.00 -0.10 -0.04 0.97 0.63 1u83A1 VAL 85 HG23 -1.21 0.06 0.01 -0.04 0.95 -0.23 1u83A1 SER 86 H -0.19 0.64 -0.12 -0.55 8.46 8.25 1u83A1 SER 86 HA -0.08 0.02 0.36 -0.75 4.49 4.04 1u83A1 SER 86 HB2 -0.08 -0.06 0.10 -0.04 3.95 3.88 1u83A1 SER 86 HB3 -0.11 0.01 0.14 -0.04 3.93 3.92 1u83A1 GLN 87 H -0.09 0.22 -0.66 -0.55 8.47 7.41 1u83A1 GLN 87 HA -0.04 0.20 0.89 -0.75 4.36 4.66 1u83A1 GLN 87 HB2 -0.10 0.02 0.06 -0.04 2.15 2.09 1u83A1 GLN 87 HB3 -0.05 -0.04 0.15 -0.04 2.02 2.04 1u83A1 GLN 87 HG2 -0.06 0.02 -0.02 -0.04 2.40 2.30 1u83A1 GLN 87 HG3 -0.10 -0.01 -0.21 -0.04 2.39 2.04 1u83A1 GLN 87 HE21 -0.11 -0.04 -0.04 -0.04 6.97 6.74 1u83A1 GLN 87 HE22 -0.11 0.00 -0.05 -0.04 7.69 7.50 1u83A1 LYS 88 H -0.02 0.57 -0.22 -0.55 8.42 8.20 1u83A1 LYS 88 HA 0.04 -0.00 0.40 -0.75 4.32 4.00 1u83A1 LYS 88 HB2 0.02 0.15 -0.05 -0.04 1.87 1.95 1u83A1 LYS 88 HB3 0.04 -0.07 0.24 -0.04 1.79 1.96 1u83A1 LYS 88 HG2 0.03 0.00 0.05 -0.04 1.46 1.50 1u83A1 LYS 88 HG3 0.01 0.05 -0.15 -0.04 1.46 1.33 1u83A1 LYS 88 HD2 0.01 0.01 -0.04 -0.04 1.69 1.63 1u83A1 LYS 88 HD3 0.02 -0.04 0.02 -0.04 1.68 1.65 1u83A1 LYS 88 HE2 0.02 -0.01 0.01 -0.04 2.99 2.97 1u83A1 LYS 88 HE3 0.01 0.04 -0.01 -0.04 2.99 2.98 1u83A1 LYS 89 H 0.08 0.72 -0.09 -0.55 8.42 8.57 1u83A1 LYS 89 HA 0.13 0.20 0.91 -0.75 4.32 4.81 1u83A1 LYS 89 HB2 0.23 0.03 0.06 -0.04 1.87 2.15 1u83A1 LYS 89 HB3 0.27 -0.15 0.20 -0.04 1.79 2.06 1u83A1 LYS 89 HG2 0.08 0.04 -0.05 -0.04 1.46 1.49 1u83A1 LYS 89 HG3 0.05 0.38 -0.30 -0.04 1.46 1.55 1u83A1 LYS 89 HD2 0.02 -0.02 -0.01 -0.04 1.69 1.63 1u83A1 LYS 89 HD3 0.12 -0.09 0.02 -0.04 1.68 1.68 1u83A1 LYS 89 HE2 0.04 -0.01 0.01 -0.04 2.99 2.99 1u83A1 LYS 89 HE3 0.01 0.10 0.01 -0.04 2.99 3.07 1u83A1 VAL 90 H 0.14 0.24 -0.17 -0.55 8.24 7.90 1u83A1 VAL 90 HA 0.23 0.04 0.28 -0.75 4.13 3.93 1u83A1 VAL 90 HB 0.25 0.04 0.00 -0.04 2.12 2.38 1u83A1 VAL 90 HG13 0.56 0.02 -0.06 -0.04 0.97 1.45 1u83A1 VAL 90 HG23 0.12 0.02 0.01 -0.04 0.95 1.06 1u83A1 ASN 91 H 0.18 0.15 -0.30 -0.55 8.53 8.02 1u83A1 ASN 91 HA 0.29 0.12 0.42 -0.75 4.76 4.83 1u83A1 ASN 91 HB2 0.12 0.02 0.02 -0.04 2.88 3.00 1u83A1 ASN 91 HB3 0.11 0.05 0.00 -0.04 2.79 2.91 1u83A1 ASN 91 HD21 0.08 0.04 -0.01 -0.04 7.03 7.11 1u83A1 ASN 91 HD22 0.09 0.02 0.00 -0.04 7.74 7.81 1u83A1 GLU 92 H 0.15 0.30 -0.26 -0.55 8.60 8.25 1u83A1 GLU 92 HA 0.06 0.08 0.46 -0.75 4.29 4.14 1u83A1 GLU 92 HB2 0.18 0.17 0.15 -0.04 2.09 2.55 1u83A1 GLU 92 HB3 0.07 -0.01 -0.01 -0.04 1.99 1.99 1u83A1 GLU 92 HG2 0.09 -0.00 0.02 -0.04 2.34 2.41 1u83A1 GLU 92 HG3 0.13 -0.02 0.06 -0.04 2.34 2.48 1u83A1 PHE 93 H 0.05 0.35 -0.15 -0.55 8.34 8.04 1u83A1 PHE 93 HA -0.57 0.01 0.38 -0.75 4.62 3.68 1u83A1 PHE 93 HB2 -0.33 -0.04 0.09 -0.04 3.15 2.83 1u83A1 PHE 93 HB3 0.08 0.22 0.18 -0.04 3.06 3.49 1u83A1 PHE 93 HD2 -0.05 0.04 -0.09 -0.04 7.28 7.14 1u83A1 PHE 93 HE2 -0.22 0.00 -0.08 -0.04 7.38 7.04 1u83A1 PHE 93 HZ -0.02 0.02 0.02 -0.04 7.32 7.31 1u83A1 HIS 94 H 0.41 0.49 -0.18 -0.55 8.41 8.58 1u83A1 HIS 94 HA 0.17 0.04 0.37 -0.75 4.63 4.46 1u83A1 HIS 94 HB2 0.49 0.02 0.09 -0.04 3.26 3.83 1u83A1 HIS 94 HB3 0.23 0.12 0.16 -0.04 3.20 3.67 1u83A1 HIS 94 HD2 0.13 -0.04 -0.03 -0.04 6.97 6.98 1u83A1 HIS 94 HE1 0.12 0.07 -0.05 -0.04 7.75 7.85 1u83A1 ARG 95 H 0.13 0.59 -0.11 -0.55 8.46 8.52 1u83A1 ARG 95 HA 0.02 0.04 0.42 -0.75 4.34 4.06 1u83A1 ARG 95 HB2 0.05 0.05 0.18 -0.04 1.90 2.13 1u83A1 ARG 95 HB3 0.02 -0.04 0.05 -0.04 1.80 1.79 1u83A1 ARG 95 HG2 -0.06 -0.01 0.04 -0.04 1.67 1.60 1u83A1 ARG 95 HG3 -0.01 0.12 0.07 -0.04 1.67 1.81 1u83A1 ARG 95 HD2 -0.00 -0.01 0.01 -0.04 3.22 3.17 1u83A1 ARG 95 HD3 -0.01 -0.01 -0.01 -0.04 3.22 3.15 1u83A1 TYR 96 H 0.10 0.45 -0.42 -0.55 8.29 7.88 1u83A1 TYR 96 HA 0.04 0.01 0.47 -0.75 4.56 4.33 1u83A1 TYR 96 HB2 -0.14 0.06 0.09 -0.04 3.06 3.03 1u83A1 TYR 96 HB3 -0.25 0.14 0.21 -0.04 2.98 3.03 1u83A1 TYR 96 HD2 -0.12 0.03 -0.06 -0.04 7.15 6.95 1u83A1 TYR 96 HE2 -0.79 -0.03 -0.06 -0.04 6.85 5.94 1u83A1 CYS 97 H -0.02 0.63 0.03 -0.55 8.50 8.59 1u83A1 CYS 97 HA 0.34 -0.03 0.44 -0.75 4.58 4.58 1u83A1 CYS 97 HB2 -0.24 0.13 0.12 -0.04 2.97 2.95 1u83A1 CYS 97 HB3 -0.29 0.03 0.01 -0.04 2.97 2.67 1u83A1 THR 98 H 0.25 0.51 -0.18 -0.55 8.28 8.31 1u83A1 THR 98 HA 0.30 0.12 0.47 -0.75 4.39 4.53 1u83A1 THR 98 HB 0.12 0.00 0.11 -0.04 4.32 4.51 1u83A1 THR 98 HG23 0.05 -0.01 -0.07 -0.04 1.22 1.15 1u83A1 TYR 99 H 0.14 0.48 -0.20 -0.55 8.29 8.16 1u83A1 TYR 99 HA -0.11 0.01 0.41 -0.75 4.56 4.12 1u83A1 TYR 99 HB2 -0.17 0.05 0.18 -0.04 3.06 3.08 1u83A1 TYR 99 HB3 -0.39 0.08 0.22 -0.04 2.98 2.85 1u83A1 TYR 99 HD2 -1.18 0.01 -0.04 -0.04 7.15 5.90 1u83A1 TYR 99 HE2 -0.46 -0.05 -0.02 -0.04 6.85 6.28 1u83A1 PHE 100 H 0.08 0.40 -0.19 -0.55 8.34 8.07 1u83A1 PHE 100 HA -0.20 0.06 0.54 -0.75 4.62 4.26 1u83A1 PHE 100 HB2 0.22 0.07 0.07 -0.04 3.15 3.47 1u83A1 PHE 100 HB3 0.14 -0.06 0.09 -0.04 3.06 3.19 1u83A1 PHE 100 HD2 -0.36 0.11 0.00 -0.04 7.28 6.99 1u83A1 PHE 100 HE2 -0.34 -0.07 -0.03 -0.04 7.38 6.90 1u83A1 PHE 100 HZ 0.02 -0.01 -0.02 -0.04 7.32 7.27 1u83A1 GLY 101 H 0.08 0.36 -0.79 -0.55 8.43 7.54 1u83A1 GLY 101 HA2 0.11 0.09 0.30 -0.51 4.01 4.00 1u83A1 GLY 101 HA3 0.14 -0.02 0.42 -0.51 4.01 4.03 1u83A1 CYS 102 H 0.27 0.57 0.05 -0.55 8.50 8.83 1u83A1 CYS 102 HA -0.27 -0.02 0.48 -0.75 4.58 4.02 1u83A1 CYS 102 HB2 0.12 -0.02 0.02 -0.04 2.97 3.05 1u83A1 CYS 102 HB3 -0.09 0.25 0.05 -0.04 2.97 3.14 1u83A1 GLU 103 H -0.17 0.00 0.35 -0.55 8.60 8.23 1u83A1 GLU 103 HA 0.05 0.20 0.79 -0.75 4.29 4.59 1u83A1 GLU 103 HB2 0.01 0.07 0.12 -0.04 2.09 2.25 1u83A1 GLU 103 HB3 0.09 -0.08 0.19 -0.04 1.99 2.16 1u83A1 GLU 103 HG2 -0.19 -0.04 -0.04 -0.04 2.34 2.03 1u83A1 GLU 103 HG3 -0.05 0.04 0.10 -0.04 2.34 2.38 1u83A1 TYR 104 H 0.05 0.01 0.30 -0.55 8.29 8.10 1u83A1 TYR 104 HA -0.01 0.46 1.01 -0.75 4.56 5.27 1u83A1 TYR 104 HB2 -0.01 0.01 0.06 -0.04 3.06 3.08 1u83A1 TYR 104 HB3 -0.19 -0.06 -0.02 -0.04 2.98 2.67 1u83A1 TYR 104 HD2 -0.08 -0.06 -0.11 -0.04 7.15 6.86 1u83A1 TYR 104 HE2 0.00 0.02 -0.10 -0.04 6.85 6.73 1u83A1 ILE 105 H -0.05 0.54 0.33 -0.55 8.25 8.52 1u83A1 ILE 105 HA 0.01 0.00 0.67 -0.75 4.18 4.11 1u83A1 ILE 105 HB -0.16 -0.05 0.02 -0.04 1.89 1.67 1u83A1 ILE 105 HG12 -0.18 0.10 -0.21 -0.04 1.49 1.16 1u83A1 ILE 105 HG13 -0.22 -0.08 -0.39 -0.04 1.21 0.48 1u83A1 ILE 105 HG23 -0.77 0.01 -0.30 -0.04 0.93 -0.17 1u83A1 ILE 105 HD13 -0.55 0.01 -0.19 -0.04 0.88 0.11 1u83A1 GLU 106 H 0.16 0.18 0.16 -0.55 8.60 8.55 1u83A1 GLU 106 HA -0.16 0.48 1.15 -0.75 4.29 5.01 1u83A1 GLU 106 HB2 0.10 0.00 -0.07 -0.04 2.09 2.08 1u83A1 GLU 106 HB3 0.25 -0.01 0.02 -0.04 1.99 2.21 1u83A1 GLU 106 HG2 0.01 -0.08 -0.33 -0.04 2.34 1.90 1u83A1 GLU 106 HG3 -0.06 0.25 -0.09 -0.04 2.34 2.40 1u83A1 ILE 107 H -0.18 0.67 0.35 -0.55 8.25 8.54 1u83A1 ILE 107 HA -0.67 0.09 0.92 -0.75 4.18 3.76 1u83A1 ILE 107 HB -0.25 0.03 0.03 -0.04 1.89 1.67 1u83A1 ILE 107 HG12 -1.40 -0.02 -0.10 -0.04 1.49 -0.07 1u83A1 ILE 107 HG13 -0.51 -0.05 -0.52 -0.04 1.21 0.10 1u83A1 ILE 107 HG23 -0.33 -0.00 -0.15 -0.04 0.93 0.40 1u83A1 ILE 107 HD13 -0.16 0.00 -0.29 -0.04 0.88 0.39 1u83A1 SER 108 H 0.07 0.28 0.22 -0.55 8.46 8.48 1u83A1 SER 108 HA -0.04 0.26 0.80 -0.75 4.49 4.76 1u83A1 SER 108 HB2 0.01 -0.06 0.11 -0.04 3.95 3.97 1u83A1 SER 108 HB3 0.00 0.08 -0.13 -0.04 3.93 3.85 1u83A1 ASN 109 H -0.03 0.28 0.11 -0.55 8.53 8.34 1u83A1 ASN 109 HA 0.01 0.13 0.71 -0.75 4.76 4.85 1u83A1 ASN 109 HB2 -0.02 0.15 0.11 -0.04 2.88 3.08 1u83A1 ASN 109 HB3 0.01 0.04 -0.16 -0.04 2.79 2.64 1u83A1 ASN 109 HD21 -0.24 -0.10 -0.10 -0.04 7.03 6.55 1u83A1 ASN 109 HD22 -0.10 0.11 -0.15 -0.04 7.74 7.55 1u83A1 GLY 110 H 0.01 0.03 -0.02 -0.55 8.43 7.90 1u83A1 GLY 110 HA2 0.00 0.24 0.69 -0.51 4.01 4.44 1u83A1 GLY 110 HA3 0.02 -0.02 0.30 -0.51 4.01 3.80 1u83A1 THR 111 H -0.01 -0.04 -0.25 -0.55 8.28 7.43 1u83A1 THR 111 HA -0.01 0.23 0.95 -0.75 4.39 4.81 1u83A1 THR 111 HB -0.02 -0.07 0.03 -0.04 4.32 4.22 1u83A1 THR 111 HG23 -0.03 0.03 -0.12 -0.04 1.22 1.06 1u83A1 LEU 112 H -0.04 -0.08 0.02 -0.55 8.37 7.73 1u83A1 LEU 112 HA -0.04 0.16 0.46 -0.75 4.35 4.17 1u83A1 LEU 112 HB2 -0.09 -0.06 0.09 -0.04 1.64 1.54 1u83A1 LEU 112 HB3 -0.07 -0.05 0.13 -0.04 1.64 1.60 1u83A1 LEU 112 HG -0.05 0.14 -0.15 -0.04 1.64 1.54 1u83A1 LEU 112 HD13 -0.06 0.02 0.04 -0.04 0.93 0.89 1u83A1 LEU 112 HD23 -0.15 0.03 -0.03 -0.04 0.89 0.70 1u83A1 PRO 113 HA -0.01 0.11 0.24 -0.51 4.44 4.27 1u83A1 PRO 113 HB2 0.00 0.03 0.07 -0.04 2.28 2.34 1u83A1 PRO 113 HB3 -0.00 0.03 0.08 -0.04 2.02 2.09 1u83A1 PRO 113 HG2 -0.01 0.03 0.06 -0.04 2.03 2.08 1u83A1 PRO 113 HG3 -0.01 0.03 0.08 -0.04 2.03 2.09 1u83A1 PRO 113 HD2 -0.03 0.03 0.20 -0.04 3.68 3.84 1u83A1 PRO 113 HD3 -0.02 0.19 0.22 -0.04 3.65 3.99 1u83A1 THR 115 HA -0.06 0.02 0.25 -0.75 4.39 3.85 1u83A1 THR 115 HB -0.01 -0.08 0.10 -0.04 4.32 4.29 1u83A1 THR 115 HG23 0.01 0.05 0.03 -0.04 1.22 1.27 1u83A1 ASN 116 H -0.25 0.16 0.12 -0.55 8.53 8.02 1u83A1 ASN 116 HA -0.20 0.10 0.43 -0.75 4.76 4.33 1u83A1 ASN 116 HB2 -1.07 -0.01 0.13 -0.04 2.88 1.89 1u83A1 ASN 116 HB3 -0.21 0.04 0.02 -0.04 2.79 2.59 1u83A1 ASN 116 HD21 -0.01 0.24 0.04 -0.04 7.03 7.25 1u83A1 ASN 116 HD22 0.05 0.01 -0.09 -0.04 7.74 7.66 1u83A1 LYS 117 H -0.03 0.06 -0.19 -0.55 8.42 7.71 1u83A1 LYS 117 HA 0.01 0.13 0.33 -0.75 4.32 4.03 1u83A1 LYS 117 HB2 0.01 -0.03 0.03 -0.04 1.87 1.84 1u83A1 LYS 117 HB3 0.02 0.08 -0.04 -0.04 1.79 1.80 1u83A1 LYS 117 HG2 0.04 0.08 -0.00 -0.04 1.46 1.54 1u83A1 LYS 117 HG3 0.05 -0.10 0.03 -0.04 1.46 1.40 1u83A1 LYS 117 HD2 0.04 -0.01 0.00 -0.04 1.69 1.68 1u83A1 LYS 117 HD3 0.03 0.05 -0.02 -0.04 1.68 1.70 1u83A1 LYS 117 HE2 0.05 0.04 -0.02 -0.04 2.99 3.02 1u83A1 LYS 117 HE3 0.08 -0.05 -0.00 -0.04 2.99 2.97 1u83A1 GLU 118 H 0.01 0.15 -0.29 -0.55 8.60 7.93 1u83A1 GLU 118 HA 0.01 0.05 0.41 -0.75 4.29 4.00 1u83A1 GLU 118 HB2 0.08 0.24 0.07 -0.04 2.09 2.43 1u83A1 GLU 118 HB3 0.11 -0.02 0.01 -0.04 1.99 2.05 1u83A1 GLU 118 HG2 0.02 -0.02 0.03 -0.04 2.34 2.32 1u83A1 GLU 118 HG3 0.02 -0.13 0.06 -0.04 2.34 2.26 1u83A1 LYS 119 H 0.05 0.45 -0.26 -0.55 8.42 8.11 1u83A1 LYS 119 HA 0.30 0.01 0.34 -0.75 4.32 4.21 1u83A1 LYS 119 HB2 0.02 0.06 0.03 -0.04 1.87 1.94 1u83A1 LYS 119 HB3 -0.02 0.14 0.12 -0.04 1.79 1.98 1u83A1 LYS 119 HG2 0.02 -0.02 -0.19 -0.04 1.46 1.23 1u83A1 LYS 119 HG3 0.07 -0.00 -0.25 -0.04 1.46 1.24 1u83A1 LYS 119 HD2 -0.06 -0.10 -0.10 -0.04 1.69 1.40 1u83A1 LYS 119 HD3 -0.09 -0.05 -0.07 -0.04 1.68 1.44 1u83A1 LYS 119 HE2 -0.08 0.08 -0.06 -0.04 2.99 2.89 1u83A1 LYS 119 HE3 -0.07 0.00 -0.12 -0.04 2.99 2.76 1u83A1 ALA 120 H 0.02 0.65 -0.17 -0.55 8.40 8.36 1u83A1 ALA 120 HA 0.02 0.00 0.35 -0.75 4.34 3.96 1u83A1 ALA 120 HB3 0.01 0.05 0.01 -0.04 1.41 1.44 1u83A1 ALA 121 H 0.02 0.38 -0.32 -0.55 8.40 7.93 1u83A1 ALA 121 HA -0.03 0.06 0.43 -0.75 4.34 4.04 1u83A1 ALA 121 HB3 -0.12 0.04 0.10 -0.04 1.41 1.38 1u83A1 TYR 122 H 0.16 0.38 -0.31 -0.55 8.29 7.97 1u83A1 TYR 122 HA 0.15 0.02 0.47 -0.75 4.56 4.44 1u83A1 TYR 122 HB2 0.16 0.19 0.14 -0.04 3.06 3.51 1u83A1 TYR 122 HB3 0.25 -0.07 -0.04 -0.04 2.98 3.08 1u83A1 TYR 122 HD2 0.33 0.05 -0.02 -0.04 7.15 7.47 1u83A1 TYR 122 HE2 0.14 -0.03 -0.05 -0.04 6.85 6.87 1u83A1 ILE 123 H 0.13 0.38 -0.19 -0.55 8.25 8.02 1u83A1 ILE 123 HA 0.08 -0.05 0.32 -0.75 4.18 3.77 1u83A1 ILE 123 HB 0.03 0.20 0.15 -0.04 1.89 2.22 1u83A1 ILE 123 HG12 -0.04 -0.09 -0.08 -0.04 1.49 1.24 1u83A1 ILE 123 HG13 0.02 0.16 -0.03 -0.04 1.21 1.32 1u83A1 ILE 123 HG23 0.00 0.06 -0.38 -0.04 0.93 0.56 1u83A1 ILE 123 HD13 -0.03 -0.02 -0.06 -0.04 0.88 0.73 1u83A1 ALA 124 H 0.04 0.53 -0.11 -0.55 8.40 8.31 1u83A1 ALA 124 HA 0.02 0.28 0.48 -0.75 4.34 4.36 1u83A1 ALA 124 HB3 -0.01 -0.00 0.15 -0.04 1.41 1.51 1u83A1 ASP 125 H 0.01 0.44 -0.18 -0.55 8.40 8.12 1u83A1 ASP 125 HA -0.07 0.02 0.39 -0.75 4.63 4.21 1u83A1 ASP 125 HB2 -0.13 0.04 0.12 -0.04 2.71 2.71 1u83A1 ASP 125 HB3 -0.26 -0.09 0.01 -0.04 2.70 2.32 1u83A1 PHE 126 H 0.20 0.52 -0.20 -0.55 8.34 8.31 1u83A1 PHE 126 HA 0.07 0.07 0.66 -0.75 4.62 4.67 1u83A1 PHE 126 HB2 0.04 0.15 0.04 -0.04 3.15 3.34 1u83A1 PHE 126 HB3 0.17 -0.06 -0.05 -0.04 3.06 3.07 1u83A1 PHE 126 HD2 0.14 0.19 -0.02 -0.04 7.28 7.54 1u83A1 PHE 126 HE2 0.22 -0.06 -0.04 -0.04 7.38 7.46 1u83A1 PHE 126 HZ 0.42 -0.06 -0.05 -0.04 7.32 7.59 1u83A1 SER 127 H 0.11 0.49 -0.15 -0.55 8.46 8.36 1u83A1 SER 127 HA 0.08 0.19 0.50 -0.75 4.49 4.51 1u83A1 SER 127 HB2 0.01 -0.03 0.20 -0.04 3.95 4.09 1u83A1 SER 127 HB3 0.04 0.07 0.14 -0.04 3.93 4.14 1u83A1 ASP 128 H 0.01 0.20 -0.44 -0.55 8.40 7.63 1u83A1 ASP 128 HA -0.03 0.15 0.66 -0.75 4.63 4.66 1u83A1 ASP 128 HB2 -0.03 -0.06 0.14 -0.04 2.71 2.72 1u83A1 ASP 128 HB3 -0.02 0.02 0.06 -0.04 2.70 2.72 1u83A1 GLU 129 H -0.00 0.32 -0.26 -0.55 8.60 8.10 1u83A1 GLU 129 HA -0.21 0.14 0.86 -0.75 4.29 4.33 1u83A1 GLU 129 HB2 -0.24 0.04 0.01 -0.04 2.09 1.87 1u83A1 GLU 129 HB3 -0.47 -0.06 0.05 -0.04 1.99 1.47 1u83A1 GLU 129 HG2 -0.06 0.01 -0.11 -0.04 2.34 2.14 1u83A1 GLU 129 HG3 -0.06 -0.09 -0.49 -0.04 2.34 1.66 1u83A1 PHE 130 H 0.08 0.38 0.21 -0.55 8.34 8.46 1u83A1 PHE 130 HA -0.07 0.25 0.84 -0.75 4.62 4.89 1u83A1 PHE 130 HB2 0.01 -0.06 -0.22 -0.04 3.15 2.84 1u83A1 PHE 130 HB3 -0.06 0.01 -0.21 -0.04 3.06 2.75 1u83A1 PHE 130 HD2 0.10 0.07 -0.24 -0.04 7.28 7.17 1u83A1 PHE 130 HE2 0.08 0.01 -0.14 -0.04 7.38 7.29 1u83A1 PHE 130 HZ 0.26 -0.06 -0.11 -0.04 7.32 7.38 1u83A1 LEU 131 H -0.12 0.72 0.35 -0.55 8.37 8.77 1u83A1 LEU 131 HA -0.14 0.14 0.74 -0.75 4.35 4.34 1u83A1 LEU 131 HB2 -1.23 -0.04 0.16 -0.04 1.64 0.50 1u83A1 LEU 131 HB3 -0.57 -0.03 0.06 -0.04 1.64 1.05 1u83A1 LEU 131 HG -0.31 0.06 0.03 -0.04 1.64 1.38 1u83A1 LEU 131 HD13 -0.40 -0.02 -0.02 -0.04 0.93 0.46 1u83A1 LEU 131 HD23 -0.13 0.03 -0.01 -0.04 0.89 0.73 1u83A1 VAL 132 H -0.05 0.29 0.23 -0.55 8.24 8.16 1u83A1 VAL 132 HA -0.06 0.20 1.03 -0.75 4.13 4.55 1u83A1 VAL 132 HB -0.02 0.08 0.05 -0.04 2.12 2.19 1u83A1 VAL 132 HG13 -0.09 -0.04 -0.28 -0.04 0.97 0.51 1u83A1 VAL 132 HG23 0.06 0.07 -0.24 -0.04 0.95 0.80 1u83A1 LEU 133 H -0.14 0.63 0.38 -0.55 8.37 8.70 1u83A1 LEU 133 HA -0.14 0.30 0.94 -0.75 4.35 4.70 1u83A1 LEU 133 HB2 -0.42 -0.11 0.10 -0.04 1.64 1.18 1u83A1 LEU 133 HB3 -0.33 -0.00 -0.05 -0.04 1.64 1.21 1u83A1 LEU 133 HG -0.11 0.03 -0.17 -0.04 1.64 1.35 1u83A1 LEU 133 HD13 -1.18 -0.03 -0.21 -0.04 0.93 -0.52 1u83A1 LEU 133 HD23 -0.23 0.02 -0.16 -0.04 0.89 0.48 1u83A1 SER 134 H -0.12 0.49 0.33 -0.55 8.46 8.61 1u83A1 SER 134 HA -0.12 0.25 1.09 -0.75 4.49 4.96 1u83A1 SER 134 HB2 -0.09 -0.00 0.10 -0.04 3.95 3.92 1u83A1 SER 134 HB3 -0.08 0.02 0.02 -0.04 3.93 3.84 1u83A1 GLU 135 H -0.09 0.41 0.37 -0.55 8.60 8.75 1u83A1 GLU 135 HA -0.10 0.34 1.12 -0.75 4.29 4.90 1u83A1 GLU 135 HB2 -0.03 -0.01 -0.12 -0.04 2.09 1.88 1u83A1 GLU 135 HB3 -0.03 -0.15 0.08 -0.04 1.99 1.85 1u83A1 GLU 135 HG2 -0.03 -0.08 -0.36 -0.04 2.34 1.84 1u83A1 GLU 135 HG3 -0.04 0.24 -0.12 -0.04 2.34 2.38 1u83A1 VAL 136 H -0.16 0.72 0.29 -0.55 8.24 8.55 1u83A1 VAL 136 HA -0.32 0.10 0.91 -0.75 4.13 4.07 1u83A1 VAL 136 HB -0.38 0.01 0.12 -0.04 2.12 1.82 1u83A1 VAL 136 HG13 -1.07 -0.01 -0.11 -0.04 0.97 -0.25 1u83A1 VAL 136 HG23 -0.19 0.01 -0.22 -0.04 0.95 0.51 1u83A1 GLY 137 H -0.38 0.18 0.10 -0.55 8.43 7.79 1u83A1 GLY 137 HA2 -0.24 0.01 0.32 -0.51 4.01 3.59 1u83A1 GLY 137 HA3 0.08 0.20 0.80 -0.51 4.01 4.58 1u83A1 SER 138 H 0.27 0.23 0.21 -0.55 8.46 8.62 1u83A1 SER 138 HA 0.04 0.13 1.01 -0.75 4.49 4.92 1u83A1 SER 138 HB2 0.07 0.06 -0.04 -0.04 3.95 4.00 1u83A1 SER 138 HB3 0.14 -0.02 0.10 -0.04 3.93 4.11 1u83A1 LYS 139 H 0.03 0.78 0.29 -0.55 8.42 8.97 1u83A1 LYS 139 HA 0.05 0.09 0.52 -0.75 4.32 4.22 1u83A1 LYS 139 HB2 0.01 0.15 0.06 -0.04 1.87 2.05 1u83A1 LYS 139 HB3 -0.01 0.02 0.13 -0.04 1.79 1.89 1u83A1 LYS 139 HG2 -0.02 -0.03 -0.03 -0.04 1.46 1.34 1u83A1 LYS 139 HG3 0.01 0.03 0.01 -0.04 1.46 1.46 1u83A1 LYS 139 HD2 0.04 0.00 -0.22 -0.04 1.69 1.48 1u83A1 LYS 139 HD3 0.02 -0.07 -0.16 -0.04 1.68 1.42 1u83A1 LYS 139 HE2 0.03 -0.04 -0.08 -0.04 2.99 2.87 1u83A1 LYS 139 HE3 0.05 0.06 -0.10 -0.04 2.99 2.96 1u83A1 ASP 140 H 0.06 0.01 -0.74 -0.55 8.40 7.18 1u83A1 ASP 140 HA 0.02 0.26 0.73 -0.75 4.63 4.88 1u83A1 ASP 140 HB2 0.04 0.00 0.03 -0.04 2.71 2.74 1u83A1 ASP 140 HB3 0.02 0.04 0.04 -0.04 2.70 2.77 1u83A1 GLN 147 HA 0.07 -0.02 0.14 -0.75 4.36 3.79 1u83A1 GLN 147 HB2 0.09 -0.09 0.45 -0.04 2.15 2.56 1u83A1 GLN 147 HB3 0.05 0.05 7.39 -0.04 2.02 9.47 1u83A1 GLN 147 HG2 0.01 0.01 0.00 -0.04 2.40 2.38 1u83A1 GLN 147 HG3 -0.01 0.03 0.10 -0.04 2.39 2.47 1u83A1 GLN 147 HE21 -0.04 -0.00 -0.00 -0.04 6.97 6.88 1u83A1 GLN 147 HE22 -0.05 0.00 -0.01 -0.04 7.69 7.60 1u83A1 SER 148 H 0.08 0.18 0.19 -0.55 8.46 8.36 1u83A1 SER 148 HA 0.13 0.15 1.03 -0.75 4.49 5.05 1u83A1 SER 148 HB2 0.51 -0.06 -0.05 -0.04 3.95 4.31 1u83A1 SER 148 HB3 0.39 0.04 -0.04 -0.04 3.93 4.28 1u83A1 SER 149 H 0.05 0.11 0.10 -0.55 8.46 8.17 1u83A1 SER 149 HA -0.05 0.23 0.60 -0.75 4.49 4.51 1u83A1 SER 149 HB2 -0.01 0.07 0.19 -0.04 3.95 4.16 1u83A1 SER 149 HB3 -0.00 0.14 0.11 -0.04 3.93 4.14 1u83A1 GLU 150 H -0.00 0.25 0.13 -0.55 8.60 8.43 1u83A1 GLU 150 HA 0.06 0.17 0.70 -0.75 4.29 4.47 1u83A1 GLU 150 HB2 0.01 0.07 0.11 -0.04 2.09 2.23 1u83A1 GLU 150 HB3 0.03 0.03 0.20 -0.04 1.99 2.21 1u83A1 GLU 150 HG2 -0.01 0.01 0.04 -0.04 2.34 2.34 1u83A1 GLU 150 HG3 0.00 0.10 0.03 -0.04 2.34 2.43 1u83A1 GLU 151 H 0.03 0.11 -0.57 -0.55 8.60 7.63 1u83A1 GLU 151 HA -0.20 0.13 0.41 -0.75 4.29 3.88 1u83A1 GLU 151 HB2 -0.01 -0.01 -0.02 -0.04 2.09 2.00 1u83A1 GLU 151 HB3 -0.78 0.03 -0.01 -0.04 1.99 1.18 1u83A1 GLU 151 HG2 -0.03 0.06 0.04 -0.04 2.34 2.37 1u83A1 GLU 151 HG3 -0.06 0.02 0.04 -0.04 2.34 2.30 1u83A1 TRP 152 H 0.28 0.15 -0.61 -0.55 7.97 7.25 1u83A1 TRP 152 HA 0.03 0.03 0.29 -0.75 4.62 4.21 1u83A1 TRP 152 HB2 -0.01 0.15 0.14 -0.04 3.23 3.47 1u83A1 TRP 152 HB3 0.01 0.06 -0.05 -0.04 3.23 3.21 1u83A1 TRP 152 HD1 0.07 0.04 -0.07 -0.04 7.22 7.22 1u83A1 TRP 152 HE1 0.08 -0.12 0.04 -0.04 10.20 10.16 1u83A1 TRP 152 HE3 0.11 -0.08 -0.09 -0.04 7.59 7.49 1u83A1 TRP 152 HZ2 0.07 0.01 0.07 -0.04 7.44 7.56 1u83A1 TRP 152 HZ3 0.14 -0.01 -0.00 -0.04 7.13 7.22 1u83A1 TRP 152 HH2 0.07 -0.09 0.10 -0.04 7.19 7.23 1u83A1 LEU 153 H 0.16 0.25 -0.15 -0.55 8.37 8.09 1u83A1 LEU 153 HA 0.09 0.07 0.37 -0.75 4.35 4.13 1u83A1 LEU 153 HB2 0.04 0.09 0.09 -0.04 1.64 1.82 1u83A1 LEU 153 HB3 0.04 0.07 -0.01 -0.04 1.64 1.71 1u83A1 LEU 153 HG 0.12 -0.14 0.05 -0.04 1.64 1.62 1u83A1 LEU 153 HD13 0.05 0.02 -0.01 -0.04 0.93 0.95 1u83A1 LEU 153 HD23 0.10 0.01 -0.12 -0.04 0.89 0.84 1u83A1 GLU 154 H -0.09 0.16 -0.43 -0.55 8.60 7.68 1u83A1 GLU 154 HA -0.02 0.08 0.41 -0.75 4.29 4.01 1u83A1 GLU 154 HB2 -0.31 0.14 0.19 -0.04 2.09 2.07 1u83A1 GLU 154 HB3 -0.06 -0.01 0.02 -0.04 1.99 1.90 1u83A1 GLU 154 HG2 -0.03 0.05 0.02 -0.04 2.34 2.33 1u83A1 GLU 154 HG3 -0.06 0.02 0.05 -0.04 2.34 2.31 1u83A1 TYR 155 H -0.28 0.57 -0.06 -0.55 8.29 7.98 1u83A1 TYR 155 HA -0.05 -0.01 0.38 -0.75 4.56 4.12 1u83A1 TYR 155 HB2 -0.24 0.12 0.10 -0.04 3.06 2.99 1u83A1 TYR 155 HB3 -0.18 -0.05 0.02 -0.04 2.98 2.73 1u83A1 TYR 155 HD2 -0.20 -0.01 -0.09 -0.04 7.15 6.81 1u83A1 TYR 155 HE2 0.06 -0.01 -0.07 -0.04 6.85 6.79 1u83A1 ILE 156 H 0.01 0.44 -0.27 -0.55 8.25 7.88 1u83A1 ILE 156 HA -0.04 -0.02 0.36 -0.75 4.18 3.73 1u83A1 ILE 156 HB 0.02 0.11 0.14 -0.04 1.89 2.12 1u83A1 ILE 156 HG12 -0.08 -0.04 -0.08 -0.04 1.49 1.25 1u83A1 ILE 156 HG13 -0.08 0.10 -0.01 -0.04 1.21 1.18 1u83A1 ILE 156 HG23 -0.01 0.01 -0.17 -0.04 0.93 0.71 1u83A1 ILE 156 HD13 0.08 -0.03 -0.13 -0.04 0.88 0.77 1u83A1 VAL 157 H 0.02 0.49 -0.06 -0.55 8.24 8.13 1u83A1 VAL 157 HA 0.01 0.05 0.36 -0.75 4.13 3.79 1u83A1 VAL 157 HB 0.02 0.01 0.16 -0.04 2.12 2.26 1u83A1 VAL 157 HG13 0.01 -0.01 -0.09 -0.04 0.97 0.85 1u83A1 VAL 157 HG23 0.02 0.03 0.06 -0.04 0.95 1.01 1u83A1 GLU 158 H 0.04 0.54 -0.17 -0.55 8.60 8.46 1u83A1 GLU 158 HA 0.02 -0.01 0.35 -0.75 4.29 3.91 1u83A1 GLU 158 HB2 0.07 0.00 0.07 -0.04 2.09 2.19 1u83A1 GLU 158 HB3 0.08 0.05 0.13 -0.04 1.99 2.20 1u83A1 GLU 158 HG2 0.03 0.01 -0.26 -0.04 2.34 2.08 1u83A1 GLU 158 HG3 0.04 0.01 -0.04 -0.04 2.34 2.30 1u83A1 ASP 159 H 0.01 0.58 -0.25 -0.55 8.40 8.19 1u83A1 ASP 159 HA -0.01 -0.07 0.23 -0.75 4.63 4.02 1u83A1 ASP 159 HB2 -0.04 0.24 0.15 -0.04 2.71 3.02 1u83A1 ASP 159 HB3 -0.05 -0.10 0.07 -0.04 2.70 2.58 1u83A1 GLU 161 HA 0.00 -0.09 0.33 -0.75 4.29 3.78 1u83A1 GLU 161 HB2 0.01 0.10 0.11 -0.04 2.09 2.26 1u83A1 GLU 161 HB3 0.01 -0.10 -0.03 -0.04 1.99 1.83 1u83A1 GLU 161 HG2 0.00 -0.06 0.06 -0.04 2.34 2.31 1u83A1 GLU 161 HG3 0.01 0.12 0.08 -0.04 2.34 2.51 1u83A1 ALA 162 H 0.00 0.48 -1.36 -0.55 8.40 6.98 1u83A1 ALA 162 HA 0.00 -0.00 0.50 -0.75 4.34 4.08 1u83A1 ALA 162 HB3 0.01 -0.01 0.11 -0.04 1.41 1.47 1u83A1 GLY 163 H -0.01 0.21 0.11 -0.55 8.43 8.19 1u83A1 GLY 163 HA2 -0.01 0.01 0.18 -0.51 4.01 3.68 1u83A1 GLY 163 HA3 0.00 0.19 0.92 -0.51 4.01 4.61 1u83A1 ALA 164 H -0.02 0.37 0.08 -0.55 8.40 8.28 1u83A1 ALA 164 HA -0.03 0.02 0.54 -0.75 4.34 4.11 1u83A1 ALA 164 HB3 -0.05 -0.01 0.03 -0.04 1.41 1.33 1u83A1 GLU 165 H -0.03 0.37 0.42 -0.55 8.60 8.81 1u83A1 GLU 165 HA -0.01 0.03 0.44 -0.75 4.29 4.00 1u83A1 GLU 165 HB2 -0.03 -0.06 0.16 -0.04 2.09 2.12 1u83A1 GLU 165 HB3 0.04 -0.00 0.05 -0.04 1.99 2.04 1u83A1 GLU 165 HG2 0.25 -0.06 -0.07 -0.04 2.34 2.42 1u83A1 GLU 165 HG3 0.11 0.02 -0.24 -0.04 2.34 2.19 1u83A1 LYS 166 H -0.05 0.25 0.12 -0.55 8.42 8.18 1u83A1 LYS 166 HA -0.07 0.32 0.67 -0.75 4.32 4.49 1u83A1 LYS 166 HB2 -0.14 -0.17 -0.14 -0.04 1.87 1.38 1u83A1 LYS 166 HB3 -0.14 -0.00 -0.14 -0.04 1.79 1.47 1u83A1 LYS 166 HG2 -0.04 0.14 0.08 -0.04 1.46 1.60 1u83A1 LYS 166 HG3 -0.01 -0.09 -0.44 -0.04 1.46 0.88 1u83A1 LYS 166 HD2 -0.14 -0.16 -0.21 -0.04 1.69 1.13 1u83A1 LYS 166 HD3 -0.08 0.05 -0.24 -0.04 1.68 1.37 1u83A1 LYS 166 HE2 0.04 -0.10 -0.07 -0.04 2.99 2.81 1u83A1 LYS 166 HE3 -0.00 -0.07 -0.11 -0.04 2.99 2.77 1u83A1 VAL 167 H -0.13 0.67 0.32 -0.55 8.24 8.55 1u83A1 VAL 167 HA -0.13 0.12 1.05 -0.75 4.13 4.42 1u83A1 VAL 167 HB -0.12 0.00 0.07 -0.04 2.12 2.04 1u83A1 VAL 167 HG13 -0.12 -0.04 -0.22 -0.04 0.97 0.54 1u83A1 VAL 167 HG23 -0.07 0.04 -0.11 -0.04 0.95 0.77 1u83A1 ILE 168 H -0.14 0.86 0.39 -0.55 8.25 8.82 1u83A1 ILE 168 HA -0.22 0.28 0.90 -0.75 4.18 4.39 1u83A1 ILE 168 HB -0.09 -0.05 0.11 -0.04 1.89 1.83 1u83A1 ILE 168 HG12 -0.16 0.02 -0.20 -0.04 1.49 1.10 1u83A1 ILE 168 HG13 -0.18 0.06 -0.20 -0.04 1.21 0.85 1u83A1 ILE 168 HG23 -0.04 -0.03 -0.22 -0.04 0.93 0.60 1u83A1 ILE 168 HD13 -0.11 -0.03 -0.21 -0.04 0.88 0.49 1u83A1 THR 169 H -0.23 0.72 0.43 -0.55 8.28 8.65 1u83A1 THR 169 HA 0.02 0.22 0.88 -0.75 4.39 4.76 1u83A1 THR 169 HB -0.06 0.05 -0.18 -0.04 4.32 4.09 1u83A1 THR 169 HG23 -0.09 0.03 -0.14 -0.04 1.22 0.98 1u83A1 GLU 170 H 0.38 0.18 0.12 -0.55 8.60 8.73 1u83A1 GLU 170 HA 0.26 0.22 0.82 -0.75 4.29 4.83 1u83A1 GLU 170 HB2 0.31 0.01 0.13 -0.04 2.09 2.50 1u83A1 GLU 170 HB3 0.21 0.04 0.11 -0.04 1.99 2.31 1u83A1 GLU 170 HG2 0.17 0.01 -0.02 -0.04 2.34 2.46 1u83A1 GLU 170 HG3 0.17 0.03 -0.07 -0.04 2.34 2.43 1u83A1 GLN 189 HA -0.03 -0.11 1.25 -0.75 4.36 4.71 1u83A1 GLN 189 HB2 -0.10 -0.06 -0.06 -0.04 2.15 1.89 1u83A1 GLN 189 HB3 -0.30 0.05 -0.62 -0.04 2.02 1.10 1u83A1 GLN 189 HG2 -0.16 0.00 0.08 -0.04 2.40 2.29 1u83A1 GLN 189 HG3 -0.25 0.05 -0.03 -0.04 2.39 2.12 1u83A1 GLN 189 HE21 -0.20 0.00 0.01 -0.04 6.97 6.74 1u83A1 GLN 189 HE22 -0.15 0.01 0.01 -0.04 7.69 7.51 1u83A1 ILE 190 H -0.02 0.11 0.18 -0.55 8.25 7.97 1u83A1 ILE 190 HA -0.01 0.25 0.85 -0.75 4.18 4.52 1u83A1 ILE 190 HB -0.02 0.10 0.07 -0.04 1.89 1.99 1u83A1 ILE 190 HG12 -0.00 -0.08 -0.13 -0.04 1.49 1.23 1u83A1 ILE 190 HG13 -0.01 0.04 0.10 -0.04 1.21 1.31 1u83A1 ILE 190 HG23 -0.03 0.01 0.02 -0.04 0.93 0.88 1u83A1 ILE 190 HD13 -0.02 0.02 -0.01 -0.04 0.88 0.82 1u83A1 VAL 191 H 0.03 0.13 0.10 -0.55 8.24 7.95 1u83A1 VAL 191 HA 0.06 0.05 0.33 -0.75 4.13 3.81 1u83A1 VAL 191 HB 0.03 0.01 0.12 -0.04 2.12 2.23 1u83A1 VAL 191 HG13 0.25 0.00 -0.12 -0.04 0.97 1.06 1u83A1 VAL 191 HG23 0.27 0.01 -0.01 -0.04 0.95 1.17 1u83A1 ASP 192 H 0.06 0.04 -0.99 -0.55 8.40 6.96 1u83A1 ASP 192 HA 0.11 0.08 0.34 -0.75 4.63 4.41 1u83A1 ASP 192 HB2 -0.00 -0.04 -0.08 -0.04 2.71 2.55 1u83A1 ASP 192 HB3 -0.00 0.10 0.01 -0.04 2.70 2.76 1u83A1 ASP 193 H 0.02 0.25 0.00 -0.55 8.40 8.12 1u83A1 ASP 193 HA 0.03 0.10 0.45 -0.75 4.63 4.45 1u83A1 ASP 193 HB2 0.01 0.01 0.14 -0.04 2.71 2.83 1u83A1 ASP 193 HB3 0.01 0.01 0.05 -0.04 2.70 2.73 1u83A1 ILE 194 H 0.04 0.35 -0.20 -0.55 8.25 7.89 1u83A1 ILE 194 HA 0.03 0.06 0.29 -0.75 4.18 3.80 1u83A1 ILE 194 HB 0.07 0.07 0.01 -0.04 1.89 2.00 1u83A1 ILE 194 HG12 0.03 0.28 -0.08 -0.04 1.49 1.68 1u83A1 ILE 194 HG13 0.01 -0.11 -0.09 -0.04 1.21 0.99 1u83A1 ILE 194 HG23 0.04 -0.02 -0.01 -0.04 0.93 0.89 1u83A1 ILE 194 HD13 0.01 -0.01 -0.07 -0.04 0.88 0.77 1u83A1 ILE 195 H 0.10 0.37 -0.44 -0.55 8.25 7.72 1u83A1 ILE 195 HA 0.09 -0.04 0.38 -0.75 4.18 3.86 1u83A1 ILE 195 HB 0.15 0.22 0.14 -0.04 1.89 2.36 1u83A1 ILE 195 HG12 0.15 -0.10 -0.02 -0.04 1.49 1.48 1u83A1 ILE 195 HG13 0.18 0.28 0.11 -0.04 1.21 1.74 1u83A1 ILE 195 HG23 0.12 -0.02 -0.15 -0.04 0.93 0.85 1u83A1 ILE 195 HD13 0.34 -0.05 -0.11 -0.04 0.88 1.01 1u83A1 SER 196 H 0.06 0.33 -0.34 -0.55 8.46 7.97 1u83A1 SER 196 HA 0.05 -0.00 0.46 -0.75 4.49 4.24 1u83A1 SER 196 HB2 0.03 0.18 0.27 -0.04 3.95 4.39 1u83A1 SER 196 HB3 0.03 -0.08 0.21 -0.04 3.93 4.06 1u83A1 SER 197 H 0.04 0.90 0.00 -0.55 8.46 8.86 1u83A1 SER 197 HA 0.02 0.11 0.70 -0.75 4.49 4.56 1u83A1 SER 197 HB2 0.02 -0.10 0.16 -0.04 3.95 4.00 1u83A1 SER 197 HB3 0.03 0.14 -0.09 -0.04 3.93 3.97 1u83A1 ASP 198 H 0.03 0.15 -0.09 -0.55 8.40 7.94 1u83A1 ASP 198 HA 0.02 0.00 0.26 -0.75 4.63 4.17 1u83A1 ASP 198 HB2 0.02 0.26 -0.18 -0.04 2.71 2.77 1u83A1 ASP 198 HB3 0.02 -0.02 0.17 -0.04 2.70 2.83 1u83A1 ILE 199 H 0.04 0.20 -0.17 -0.55 8.25 7.76 1u83A1 ILE 199 HA 0.02 0.11 0.69 -0.75 4.18 4.26 1u83A1 ILE 199 HB 0.05 0.09 0.10 -0.04 1.89 2.09 1u83A1 ILE 199 HG12 0.02 0.03 -0.02 -0.04 1.49 1.48 1u83A1 ILE 199 HG13 0.03 0.06 -0.06 -0.04 1.21 1.20 1u83A1 ILE 199 HG23 0.03 0.02 -0.19 -0.04 0.93 0.75 1u83A1 ILE 199 HD13 0.04 -0.02 -0.00 -0.04 0.88 0.85 1u83A1 ASP 200 H 0.02 0.18 0.12 -0.55 8.40 8.17 1u83A1 ASP 200 HA 0.03 0.03 0.41 -0.75 4.63 4.35 1u83A1 ASP 200 HB2 0.02 0.09 0.14 -0.04 2.71 2.92 1u83A1 ASP 200 HB3 0.01 0.01 0.14 -0.04 2.70 2.82 1u83A1 ILE 201 H 0.05 0.18 0.22 -0.55 8.25 8.16 1u83A1 ILE 201 HA 0.11 0.09 0.40 -0.75 4.18 4.02 1u83A1 ILE 201 HB 0.09 0.05 0.12 -0.04 1.89 2.11 1u83A1 ILE 201 HG12 0.11 0.05 0.01 -0.04 1.49 1.62 1u83A1 ILE 201 HG13 0.23 -0.00 0.04 -0.04 1.21 1.44 1u83A1 ILE 201 HG23 0.06 0.01 -0.04 -0.04 0.93 0.93 1u83A1 ILE 201 HD13 0.29 -0.01 0.01 -0.04 0.88 1.14 1u83A1 ASN 202 H 0.04 0.02 -0.23 -0.55 8.53 7.82 1u83A1 ASN 202 HA 0.04 0.13 0.50 -0.75 4.76 4.68 1u83A1 ASN 202 HB2 0.02 -0.05 0.02 -0.04 2.88 2.83 1u83A1 ASN 202 HB3 0.02 0.10 0.10 -0.04 2.79 2.97 1u83A1 ASN 202 HD21 0.03 0.02 -0.00 -0.04 7.03 7.04 1u83A1 ASN 202 HD22 0.02 0.01 0.00 -0.04 7.74 7.73 1u83A1 ARG 203 H 0.01 0.30 -0.55 -0.55 8.46 7.66 1u83A1 ARG 203 HA -0.02 0.21 0.67 -0.75 4.34 4.44 1u83A1 ARG 203 HB2 -0.00 -0.10 0.06 -0.04 1.90 1.82 1u83A1 ARG 203 HB3 -0.01 0.10 0.03 -0.04 1.80 1.87 1u83A1 ARG 203 HG2 -0.02 -0.04 -0.00 -0.04 1.67 1.57 1u83A1 ARG 203 HG3 -0.04 -0.14 0.11 -0.04 1.67 1.56 1u83A1 ARG 203 HD2 -0.02 0.17 0.23 -0.04 3.22 3.56 1u83A1 ARG 203 HD3 -0.01 -0.13 0.06 -0.04 3.22 3.10 1u83A1 LEU 204 H -0.04 0.33 -0.32 -0.55 8.37 7.79 1u83A1 LEU 204 HA -0.22 0.19 1.10 -0.75 4.35 4.67 1u83A1 LEU 204 HB2 -0.11 0.11 0.10 -0.04 1.64 1.70 1u83A1 LEU 204 HB3 -0.77 -0.07 -0.04 -0.04 1.64 0.71 1u83A1 LEU 204 HG -0.16 0.03 -0.05 -0.04 1.64 1.42 1u83A1 LEU 204 HD13 -0.01 -0.04 -0.20 -0.04 0.93 0.64 1u83A1 LEU 204 HD23 -0.06 -0.04 -0.09 -0.04 0.89 0.66 1u83A1 ILE 205 H -0.44 0.60 0.32 -0.55 8.25 8.18 1u83A1 ILE 205 HA -0.22 0.27 0.73 -0.75 4.18 4.21 1u83A1 ILE 205 HB -0.23 -0.11 -0.13 -0.04 1.89 1.38 1u83A1 ILE 205 HG12 -0.17 0.09 -0.33 -0.04 1.49 1.04 1u83A1 ILE 205 HG13 -0.20 0.01 -0.63 -0.04 1.21 0.35 1u83A1 ILE 205 HG23 -0.14 -0.03 -0.52 -0.04 0.93 0.20 1u83A1 ILE 205 HD13 -0.29 -0.01 -0.31 -0.04 0.88 0.23 1u83A1 PHE 206 H -0.09 0.80 0.26 -0.55 8.34 8.77 1u83A1 PHE 206 HA -0.18 0.19 1.10 -0.75 4.62 4.97 1u83A1 PHE 206 HB2 -1.15 0.05 0.07 -0.04 3.15 2.08 1u83A1 PHE 206 HB3 -1.17 0.02 -0.03 -0.04 3.06 1.85 1u83A1 PHE 206 HD2 -0.19 0.05 -0.08 -0.04 7.28 7.02 1u83A1 PHE 206 HE2 0.01 0.02 -0.12 -0.04 7.38 7.25 1u83A1 PHE 206 HZ 0.02 0.03 -0.08 -0.04 7.32 7.25 1u83A1 GLU 207 H 0.06 0.52 0.30 -0.55 8.60 8.94 1u83A1 GLU 207 HA 0.06 0.02 0.44 -0.75 4.29 4.06 1u83A1 GLU 207 HB2 0.14 -0.01 0.13 -0.04 2.09 2.31 1u83A1 GLU 207 HB3 0.11 -0.03 -0.05 -0.04 1.99 1.99 1u83A1 GLU 207 HG2 0.05 -0.07 -0.16 -0.04 2.34 2.12 1u83A1 GLU 207 HG3 0.06 0.25 -0.04 -0.04 2.34 2.57 1u83A1 ALA 208 H 0.11 0.68 0.14 -0.55 8.40 8.78 1u83A1 ALA 208 HA 0.24 0.07 0.71 -0.75 4.34 4.61 1u83A1 ALA 208 HB3 0.25 0.01 -0.10 -0.04 1.41 1.53 1u83A1 PRO 209 HA 0.08 0.33 0.56 -0.51 4.44 4.90 1u83A1 PRO 209 HB2 0.09 -0.03 0.11 -0.04 2.28 2.41 1u83A1 PRO 209 HB3 0.10 0.03 0.15 -0.04 2.02 2.27 1u83A1 PRO 209 HG2 0.09 -0.02 -0.02 -0.04 2.03 2.05 1u83A1 PRO 209 HG3 0.10 0.02 0.01 -0.04 2.03 2.12 1u83A1 PRO 209 HD2 0.15 0.17 -0.03 -0.04 3.68 3.93 1u83A1 PRO 209 HD3 0.13 0.06 -0.10 -0.04 3.65 3.69 1u83A1 ASN 210 H 0.09 0.12 -0.43 -0.55 8.53 7.77 1u83A1 ASN 210 HA 0.08 0.22 0.69 -0.75 4.76 4.99 1u83A1 ASN 210 HB2 0.07 -0.08 0.15 -0.04 2.88 2.97 1u83A1 ASN 210 HB3 0.08 0.15 -0.09 -0.04 2.79 2.89 1u83A1 ASN 210 HD21 0.05 0.06 -0.04 -0.04 7.03 7.06 1u83A1 ASN 210 HD22 0.06 0.07 -0.11 -0.04 7.74 7.73 1u83A1 LYS 211 H 0.07 0.19 0.14 -0.55 8.42 8.26 1u83A1 LYS 211 HA 0.05 0.14 0.37 -0.75 4.32 4.12 1u83A1 LYS 211 HB2 0.06 0.04 0.12 -0.04 1.87 2.05 1u83A1 LYS 211 HB3 0.04 -0.03 0.10 -0.04 1.79 1.87 1u83A1 LYS 211 HG2 0.03 0.01 -0.22 -0.04 1.46 1.24 1u83A1 LYS 211 HG3 0.03 0.05 0.01 -0.04 1.46 1.51 1u83A1 LYS 211 HD2 0.02 -0.01 -0.03 -0.04 1.69 1.63 1u83A1 LYS 211 HD3 0.03 0.02 -0.01 -0.04 1.68 1.68 1u83A1 LYS 211 HE2 0.03 -0.03 -0.01 -0.04 2.99 2.93 1u83A1 LYS 211 HE3 0.02 0.01 -0.09 -0.04 2.99 2.90 1u83A1 THR 212 H 0.03 0.07 -0.13 -0.55 8.28 7.70 1u83A1 THR 212 HA -0.00 0.11 0.36 -0.75 4.39 4.11 1u83A1 THR 212 HB 0.01 -0.05 0.04 -0.04 4.32 4.27 1u83A1 THR 212 HG23 -0.03 0.03 -0.07 -0.04 1.22 1.11 1u83A1 LEU 213 H 0.03 0.03 -0.25 -0.55 8.37 7.64 1u83A1 LEU 213 HA -0.15 0.10 0.45 -0.75 4.35 4.00 1u83A1 LEU 213 HB2 0.11 -0.09 0.11 -0.04 1.64 1.73 1u83A1 LEU 213 HB3 0.21 0.15 0.07 -0.04 1.64 2.03 1u83A1 LEU 213 HG 0.03 -0.11 0.01 -0.04 1.64 1.53 1u83A1 LEU 213 HD13 0.12 0.02 0.03 -0.04 0.93 1.06 1u83A1 LEU 213 HD23 -0.05 0.03 0.03 -0.04 0.89 0.87 1u83A1 GLN 214 H 0.08 0.45 -0.10 -0.55 8.47 8.36 1u83A1 GLN 214 HA 0.21 0.06 0.34 -0.75 4.36 4.21 1u83A1 GLN 214 HB2 0.06 -0.03 0.12 -0.04 2.15 2.27 1u83A1 GLN 214 HB3 0.07 0.03 -0.04 -0.04 2.02 2.05 1u83A1 GLN 214 HG2 0.09 0.02 0.01 -0.04 2.40 2.48 1u83A1 GLN 214 HG3 0.10 0.05 0.05 -0.04 2.39 2.55 1u83A1 GLN 214 HE21 0.03 -0.13 -0.18 -0.04 6.97 6.65 1u83A1 GLN 214 HE22 0.06 0.37 -0.09 -0.04 7.69 7.99 1u83A1 GLN 215 H 0.03 0.64 -0.05 -0.55 8.47 8.53 1u83A1 GLN 215 HA 0.03 0.08 0.37 -0.75 4.36 4.09 1u83A1 GLN 215 HB2 0.01 0.06 -0.02 -0.04 2.15 2.16 1u83A1 GLN 215 HB3 0.02 -0.07 0.06 -0.04 2.02 1.99 1u83A1 GLN 215 HG2 0.00 -0.15 -0.02 -0.04 2.40 2.19 1u83A1 GLN 215 HG3 -0.01 0.18 0.18 -0.04 2.39 2.69 1u83A1 GLN 215 HE21 -0.04 -0.03 -0.04 -0.04 6.97 6.83 1u83A1 GLN 215 HE22 -0.05 0.12 0.08 -0.04 7.69 7.80 1u83A1 GLY 216 H -0.07 0.41 -0.24 -0.55 8.43 7.99 1u83A1 GLY 216 HA2 -0.09 0.03 0.42 -0.51 4.01 3.85 1u83A1 GLY 216 HA3 -0.22 0.05 0.33 -0.51 4.01 3.66 1u83A1 PHE 217 H -0.11 0.58 -0.08 -0.55 8.34 8.17 1u83A1 PHE 217 HA -0.13 -0.02 0.43 -0.75 4.62 4.14 1u83A1 PHE 217 HB2 -0.02 0.13 0.09 -0.04 3.15 3.30 1u83A1 PHE 217 HB3 -0.08 -0.02 -0.06 -0.04 3.06 2.85 1u83A1 PHE 217 HD2 -0.21 -0.00 -0.12 -0.04 7.28 6.91 1u83A1 PHE 217 HE2 -0.14 0.02 -0.09 -0.04 7.38 7.12 1u83A1 PHE 217 HZ 0.11 0.01 -0.05 -0.04 7.32 7.34 1u83A1 ILE 218 H 0.10 0.50 -0.20 -0.55 8.25 8.11 1u83A1 ILE 218 HA 0.06 0.16 0.40 -0.75 4.18 4.05 1u83A1 ILE 218 HB 0.04 0.02 0.08 -0.04 1.89 1.99 1u83A1 ILE 218 HG12 0.05 0.06 -0.04 -0.04 1.49 1.52 1u83A1 ILE 218 HG13 0.09 0.01 0.00 -0.04 1.21 1.27 1u83A1 ILE 218 HG23 0.02 0.02 -0.27 -0.04 0.93 0.66 1u83A1 ILE 218 HD13 0.03 -0.04 -0.25 -0.04 0.88 0.59 1u83A1 GLN 219 H 0.01 0.51 -0.24 -0.55 8.47 8.21 1u83A1 GLN 219 HA 0.02 0.06 0.42 -0.75 4.36 4.11 1u83A1 GLN 219 HB2 -0.01 0.10 0.23 -0.04 2.15 2.43 1u83A1 GLN 219 HB3 -0.00 -0.08 -0.01 -0.04 2.02 1.88 1u83A1 GLN 219 HG2 0.03 -0.06 0.06 -0.04 2.40 2.39 1u83A1 GLN 219 HG3 0.03 0.02 0.04 -0.04 2.39 2.44 1u83A1 GLN 219 HE21 0.02 -0.14 0.06 -0.04 6.97 6.86 1u83A1 GLN 219 HE22 0.04 0.10 0.12 -0.04 7.69 7.91 1u83A1 LYS 220 H -0.01 0.44 -0.08 -0.55 8.42 8.21 1u83A1 LYS 220 HA -0.00 0.06 0.58 -0.75 4.32 4.21 1u83A1 LYS 220 HB2 -0.02 0.01 0.15 -0.04 1.87 1.97 1u83A1 LYS 220 HB3 -0.02 -0.08 -0.01 -0.04 1.79 1.64 1u83A1 LYS 220 HG2 -0.03 -0.04 0.02 -0.04 1.46 1.37 1u83A1 LYS 220 HG3 -0.07 0.12 0.06 -0.04 1.46 1.52 1u83A1 LYS 220 HD2 -0.08 -0.02 0.04 -0.04 1.69 1.59 1u83A1 LYS 220 HD3 -0.09 -0.05 0.01 -0.04 1.68 1.52 1u83A1 LYS 220 HE2 -0.03 -0.03 0.08 -0.04 2.99 2.97 1u83A1 LYS 220 HE3 -0.02 0.01 -0.02 -0.04 2.99 2.91 1u83A1 ILE 221 H 0.03 0.59 0.03 -0.55 8.25 8.35 1u83A1 ILE 221 HA 0.02 0.12 0.87 -0.75 4.18 4.44 1u83A1 ILE 221 HB 0.03 0.12 0.10 -0.04 1.89 2.10 1u83A1 ILE 221 HG12 -0.01 -0.01 -0.09 -0.04 1.49 1.34 1u83A1 ILE 221 HG13 -0.02 -0.03 -0.04 -0.04 1.21 1.08 1u83A1 ILE 221 HG23 0.06 -0.03 -0.10 -0.04 0.93 0.82 1u83A1 ILE 221 HD13 -0.20 -0.03 -0.02 -0.04 0.88 0.60 1u83A1 GLY 222 H 0.04 0.32 0.12 -0.55 8.43 8.36 1u83A1 GLY 222 HA2 0.03 0.14 0.35 -0.51 4.01 4.02 1u83A1 GLY 222 HA3 0.03 0.12 0.96 -0.51 4.01 4.61 1u83A1 PRO 223 HA 0.02 0.05 0.49 -0.51 4.44 4.49 1u83A1 PRO 223 HB2 0.01 0.03 -0.01 -0.04 2.28 2.27 1u83A1 PRO 223 HB3 0.00 0.26 0.21 -0.04 2.02 2.45 1u83A1 PRO 223 HG2 0.02 0.00 0.06 -0.04 2.03 2.07 1u83A1 PRO 223 HG3 0.01 -0.01 0.09 -0.04 2.03 2.08 1u83A1 PRO 223 HD2 0.02 0.08 0.26 -0.04 3.68 4.00 1u83A1 PRO 223 HD3 0.02 0.17 0.23 -0.04 3.65 4.02 1u83A1 ASN 224 H 0.03 0.08 -0.48 -0.55 8.53 7.61 1u83A1 ASN 224 HA 0.03 0.31 1.00 -0.75 4.76 5.34 1u83A1 ASN 224 HB2 0.03 -0.00 0.01 -0.04 2.88 2.88 1u83A1 ASN 224 HB3 0.03 -0.10 0.06 -0.04 2.79 2.73 1u83A1 ASN 224 HD21 0.02 0.33 0.06 -0.04 7.03 7.39 1u83A1 ASN 224 HD22 0.02 -0.06 -0.03 -0.04 7.74 7.63 1u83A1 VAL 225 H 0.04 0.37 -0.28 -0.55 8.24 7.83 1u83A1 VAL 225 HA 0.07 0.03 0.44 -0.75 4.13 3.91 1u83A1 VAL 225 HB 0.06 0.03 -0.02 -0.04 2.12 2.14 1u83A1 VAL 225 HG13 0.07 0.02 -0.21 -0.04 0.97 0.81 1u83A1 VAL 225 HG23 0.07 0.00 -0.11 -0.04 0.95 0.86 1u83A1 ASN 226 H 0.09 0.20 0.19 -0.55 8.53 8.47 1u83A1 ASN 226 HA 0.01 0.25 0.74 -0.75 4.76 5.01 1u83A1 ASN 226 HB2 -0.04 0.27 0.37 -0.04 2.88 3.44 1u83A1 ASN 226 HB3 -0.07 -0.08 -0.04 -0.04 2.79 2.57 1u83A1 ASN 226 HD21 0.00 0.09 0.17 -0.04 7.03 7.25 1u83A1 ASN 226 HD22 -0.03 0.35 0.03 -0.04 7.74 8.05 1u83A1 LEU 227 H 0.00 0.73 0.26 -0.55 8.37 8.83 1u83A1 LEU 227 HA -0.02 0.25 1.03 -0.75 4.35 4.86 1u83A1 LEU 227 HB2 0.03 -0.01 0.03 -0.04 1.64 1.64 1u83A1 LEU 227 HB3 0.05 -0.02 0.03 -0.04 1.64 1.65 1u83A1 LEU 227 HG 0.04 0.06 -0.58 -0.04 1.64 1.12 1u83A1 LEU 227 HD13 0.09 -0.00 -0.09 -0.04 0.93 0.88 1u83A1 LEU 227 HD23 0.01 0.01 -0.14 -0.04 0.89 0.73 1u83A1 ALA 228 H 0.01 0.55 0.13 -0.55 8.40 8.53 1u83A1 ALA 228 HA 0.02 0.22 0.92 -0.75 4.34 4.74 1u83A1 ALA 228 HB3 0.00 -0.02 -0.21 -0.04 1.41 1.14 1u83A1 ASN 229 H 0.07 0.15 0.00 -0.55 8.53 8.21 1u83A1 ASN 229 HA 0.10 -0.05 0.19 -0.75 4.76 4.25 1u83A1 ASN 229 HB2 0.10 0.06 -0.23 -0.04 2.88 2.77 1u83A1 ASN 229 HB3 0.11 -0.00 0.19 -0.04 2.79 3.04 1u83A1 ASN 229 HD21 0.13 -0.04 -0.07 -0.04 7.03 7.01 1u83A1 ASN 229 HD22 0.12 0.04 -0.06 -0.04 7.74 7.80 1u83A1 ILE 230 H 0.05 0.53 -0.14 -0.55 8.25 8.14 1u83A1 ILE 230 HA 0.04 0.21 0.42 -0.75 4.18 4.10 1u83A1 ILE 230 HB -0.00 -0.09 -0.18 -0.04 1.89 1.58 1u83A1 ILE 230 HG12 0.03 -0.02 -0.35 -0.04 1.49 1.11 1u83A1 ILE 230 HG13 0.01 0.04 -0.21 -0.04 1.21 1.01 1u83A1 ILE 230 HG23 -0.02 0.05 -0.23 -0.04 0.93 0.69 1u83A1 ILE 230 HD13 0.05 0.02 -0.18 -0.04 0.88 0.73 1u83A1 PRO 231 HA 0.17 0.08 0.58 -0.51 4.44 4.76 1u83A1 PRO 231 HB2 -0.37 -0.14 0.05 -0.04 2.28 1.78 1u83A1 PRO 231 HB3 0.03 0.09 0.15 -0.04 2.02 2.24 1u83A1 PRO 231 HG2 -0.39 -0.10 0.04 -0.04 2.03 1.54 1u83A1 PRO 231 HG3 -0.12 0.16 0.11 -0.04 2.03 2.14 1u83A1 PRO 231 HD2 -0.01 0.12 0.19 -0.04 3.68 3.93 1u83A1 PRO 231 HD3 0.04 0.31 0.28 -0.04 3.65 4.23 1u83A1 PHE 232 H 0.47 0.18 0.21 -0.55 8.34 8.64 1u83A1 PHE 232 HA -0.08 0.16 0.35 -0.75 4.62 4.29 1u83A1 PHE 232 HB2 -0.21 -0.06 0.16 -0.04 3.15 3.00 1u83A1 PHE 232 HB3 -0.21 0.05 -0.05 -0.04 3.06 2.81 1u83A1 PHE 232 HD2 -0.18 0.04 -0.01 -0.04 7.28 7.09 1u83A1 PHE 232 HE2 -0.30 0.00 -0.29 -0.04 7.38 6.75 1u83A1 PHE 232 HZ -0.08 0.03 -0.13 -0.04 7.32 7.10 1u83A1 HIS 233 H 0.09 0.06 -0.23 -0.55 8.41 7.78 1u83A1 HIS 233 HA 0.09 0.14 0.43 -0.75 4.63 4.54 1u83A1 HIS 233 HB2 0.09 0.05 0.12 -0.04 3.26 3.47 1u83A1 HIS 233 HB3 0.13 -0.02 0.07 -0.04 3.20 3.34 1u83A1 HIS 233 HD2 0.14 -0.03 0.02 -0.04 6.97 7.06 1u83A1 HIS 233 HE1 0.06 -0.01 -0.05 -0.04 7.75 7.71 1u83A1 ASP 234 H -0.15 0.55 -0.60 -0.55 8.40 7.65 1u83A1 ASP 234 HA 0.06 0.12 0.83 -0.75 4.63 4.88 1u83A1 ASP 234 HB2 -0.10 0.19 -0.01 -0.04 2.71 2.74 1u83A1 ASP 234 HB3 -0.02 -0.04 0.05 -0.04 2.70 2.65 1u83A1 ALA 235 H -0.06 0.41 -0.24 -0.55 8.40 7.98 1u83A1 ALA 235 HA -0.08 0.10 0.26 -0.75 4.34 3.87 1u83A1 ALA 235 HB3 -0.13 0.02 0.03 -0.04 1.41 1.28 1u83A1 ILE 236 H -0.01 0.08 -0.17 -0.55 8.25 7.60 1u83A1 ILE 236 HA -0.04 0.20 0.54 -0.75 4.18 4.12 1u83A1 ILE 236 HB 0.00 -0.06 0.04 -0.04 1.89 1.84 1u83A1 ILE 236 HG12 0.01 -0.07 -0.04 -0.04 1.49 1.36 1u83A1 ILE 236 HG13 0.02 0.02 -0.02 -0.04 1.21 1.19 1u83A1 ILE 236 HG23 -0.03 0.01 -0.13 -0.04 0.93 0.75 1u83A1 ILE 236 HD13 0.14 0.07 -0.02 -0.04 0.88 1.03 1u83A1 ALA 237 H 0.00 0.06 -0.19 -0.55 8.40 7.72 1u83A1 ALA 237 HA -0.02 0.06 0.32 -0.75 4.34 3.94 1u83A1 ALA 237 HB3 0.04 -0.00 0.07 -0.04 1.41 1.47 1u83A1 LEU 238 H -0.02 0.81 -0.21 -0.55 8.37 8.40 1u83A1 LEU 238 HA -0.01 -0.04 0.41 -0.75 4.35 3.96 1u83A1 LEU 238 HB2 -0.01 -0.08 0.03 -0.04 1.64 1.54 1u83A1 LEU 238 HB3 -0.03 0.18 0.04 -0.04 1.64 1.79 1u83A1 LEU 238 HG -0.01 0.08 -0.24 -0.04 1.64 1.44 1u83A1 LEU 238 HD13 0.03 -0.03 -0.01 -0.04 0.93 0.88 1u83A1 LEU 238 HD23 0.01 0.01 -0.08 -0.04 0.89 0.79 1u83A1 GLU 239 H -0.12 0.31 -0.25 -0.55 8.60 7.99 1u83A1 GLU 239 HA -0.15 0.09 0.41 -0.75 4.29 3.89 1u83A1 GLU 239 HB2 -0.43 0.10 0.18 -0.04 2.09 1.91 1u83A1 GLU 239 HB3 -0.47 0.08 0.13 -0.04 1.99 1.68 1u83A1 GLU 239 HG2 -1.78 -0.02 0.00 -0.04 2.34 0.50 1u83A1 GLU 239 HG3 -0.46 -0.04 -0.06 -0.04 2.34 1.74 1u83A1 THR 240 H -0.11 0.36 -0.32 -0.55 8.28 7.66 1u83A1 THR 240 HA -0.10 0.09 0.36 -0.75 4.39 3.98 1u83A1 THR 240 HB -0.05 -0.05 -0.19 -0.04 4.32 3.99 1u83A1 THR 240 HG23 -0.07 0.05 -0.06 -0.04 1.22 1.10 1u83A1 LEU 241 H -0.04 0.40 -0.29 -0.55 8.37 7.90 1u83A1 LEU 241 HA -0.01 -0.09 0.43 -0.75 4.35 3.92 1u83A1 LEU 241 HB2 -0.00 0.25 0.17 -0.04 1.64 2.02 1u83A1 LEU 241 HB3 0.01 0.01 -0.10 -0.04 1.64 1.52 1u83A1 LEU 241 HG 0.00 0.06 -0.00 -0.04 1.64 1.66 1u83A1 LEU 241 HD13 0.03 -0.03 -0.07 -0.04 0.93 0.81 1u83A1 LEU 241 HD23 0.02 -0.03 -0.06 -0.04 0.89 0.77 1u83A1 ARG 242 H -0.04 0.48 -0.08 -0.55 8.46 8.27 1u83A1 ARG 242 HA -0.01 0.01 0.41 -0.75 4.34 4.00 1u83A1 ARG 242 HB2 -0.05 0.06 0.15 -0.04 1.90 2.02 1u83A1 ARG 242 HB3 -0.02 0.07 0.11 -0.04 1.80 1.92 1u83A1 ARG 242 HG2 0.01 -0.00 0.07 -0.04 1.67 1.71 1u83A1 ARG 242 HG3 -0.01 0.01 0.02 -0.04 1.67 1.64 1u83A1 ARG 242 HD2 -0.03 -0.08 0.01 -0.04 3.22 3.07 1u83A1 ARG 242 HD3 0.00 0.16 0.10 -0.04 3.22 3.44 1u83A1 LEU 243 H -0.07 0.28 -0.38 -0.55 8.37 7.65 1u83A1 LEU 243 HA -0.05 0.17 0.69 -0.75 4.35 4.41 1u83A1 LEU 243 HB2 -0.09 -0.06 0.06 -0.04 1.64 1.51 1u83A1 LEU 243 HB3 -0.07 -0.05 0.11 -0.04 1.64 1.59 1u83A1 LEU 243 HG -0.10 0.10 -0.00 -0.04 1.64 1.60 1u83A1 LEU 243 HD13 -0.11 -0.04 -0.06 -0.04 0.93 0.68 1u83A1 LEU 243 HD23 -0.04 -0.00 -0.06 -0.04 0.89 0.75 1u83A1 GLY 244 H -0.05 0.32 -0.47 -0.55 8.43 7.68 1u83A1 GLY 244 HA2 -0.06 -0.05 0.05 -0.51 4.01 3.43 1u83A1 GLY 244 HA3 -0.13 0.21 0.40 -0.51 4.01 3.98 1u83A1 LEU 245 H -0.08 0.65 -0.10 -0.55 8.37 8.29 1u83A1 LEU 245 HA -0.14 0.18 0.66 -0.75 4.35 4.30 1u83A1 LEU 245 HB2 -0.07 -0.05 0.07 -0.04 1.64 1.54 1u83A1 LEU 245 HB3 -0.06 -0.09 0.13 -0.04 1.64 1.57 1u83A1 LEU 245 HG -0.10 0.15 -0.22 -0.04 1.64 1.43 1u83A1 LEU 245 HD13 -0.07 -0.02 -0.04 -0.04 0.93 0.76 1u83A1 LEU 245 HD23 -0.11 0.01 -0.06 -0.04 0.89 0.70 1u83A1 ARG 246 H -0.03 0.27 -0.39 -0.55 8.46 7.76 1u83A1 ARG 246 HA 0.03 0.16 0.71 -0.75 4.34 4.49 1u83A1 ARG 246 HB2 -0.00 0.07 -0.24 -0.04 1.90 1.69 1u83A1 ARG 246 HB3 0.01 -0.02 -0.13 -0.04 1.80 1.62 1u83A1 ARG 246 HG2 0.02 -0.19 -0.06 -0.04 1.67 1.40 1u83A1 ARG 246 HG3 0.02 0.03 0.08 -0.04 1.67 1.77 1u83A1 ARG 246 HD2 0.01 0.07 -0.04 -0.04 3.22 3.22 1u83A1 ARG 246 HD3 0.02 -0.01 -0.05 -0.04 3.22 3.13 1u83A1 SER 247 H 0.05 0.16 0.07 -0.55 8.46 8.20 1u83A1 SER 247 HA 0.09 0.12 0.33 -0.75 4.49 4.27 1u83A1 SER 247 HB2 -0.01 0.04 0.12 -0.04 3.95 4.07 1u83A1 SER 247 HB3 0.01 -0.07 0.10 -0.04 3.93 3.94 1u83A1 ASP 248 H 0.03 0.03 -0.23 -0.55 8.40 7.68 1u83A1 ASP 248 HA 0.04 0.05 0.33 -0.75 4.63 4.30 1u83A1 ASP 248 HB2 0.02 0.04 -0.04 -0.04 2.71 2.69 1u83A1 ASP 248 HB3 0.02 0.03 0.04 -0.04 2.70 2.75 1u83A1 THR 249 H 0.05 0.34 -0.32 -0.55 8.28 7.80 1u83A1 THR 249 HA 0.06 0.18 0.88 -0.75 4.39 4.75 1u83A1 THR 249 HB 0.02 0.13 0.16 -0.04 4.32 4.59 1u83A1 THR 249 HG23 0.02 -0.05 -0.17 -0.04 1.22 0.99 1u83A1 PHE 250 H 0.12 0.25 -0.14 -0.55 8.34 8.02 1u83A1 PHE 250 HA -0.19 0.25 0.34 -0.75 4.62 4.26 1u83A1 PHE 250 HB2 -0.23 -0.05 0.12 -0.04 3.15 2.95 1u83A1 PHE 250 HB3 -0.61 -0.10 0.07 -0.04 3.06 2.38 1u83A1 PHE 250 HD2 -1.07 -0.05 -0.25 -0.04 7.28 5.87 1u83A1 PHE 250 HE2 -0.21 -0.05 -0.05 -0.04 7.38 7.04 1u83A1 PHE 250 HZ -0.11 -0.04 -0.02 -0.04 7.32 7.11 1u83A1 PHE 251 H 0.16 -0.02 -0.34 -0.55 8.34 7.59 1u83A1 PHE 251 HA 0.09 0.21 0.57 -0.75 4.62 4.73 1u83A1 PHE 251 HB2 0.08 0.00 0.03 -0.04 3.15 3.22 1u83A1 PHE 251 HB3 0.08 0.00 0.04 -0.04 3.06 3.14 1u83A1 PHE 251 HD2 0.12 0.04 -0.02 -0.04 7.28 7.37 1u83A1 PHE 251 HE2 0.05 -0.02 -0.03 -0.04 7.38 7.34 1u83A1 PHE 251 HZ -0.10 -0.03 -0.03 -0.04 7.32 7.12