============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. TRP 28 1.040 39.183 63.056 47.345 -99.200 -91.000 TRP6 28 1.020 37.155 64.169 47.808 -99.200 -91.000 TYR 85 0.840 43.525 58.713 83.758 -99.200 -91.000 TYR 106 0.840 45.922 70.754 76.429 -99.200 -91.000 PHE 141 1.000 58.120 56.028 69.035 -99.200 -91.000 TYR 148 0.840 41.162 48.567 69.034 -99.200 -91.000 HIS 150 0.900 45.405 56.436 63.638 -99.200 -91.000 TYR 151 0.840 40.557 47.035 62.646 -99.200 -91.000 TRP 159 1.040 35.148 51.354 52.720 -99.200 -91.000 TRP6 159 1.020 36.478 50.771 50.846 -99.200 -91.000 HIS 168 0.900 47.091 54.621 44.158 -99.200 -91.000 PHE 169 1.000 46.090 56.091 54.597 -99.200 -91.000 PHE 185 1.000 37.747 49.734 57.673 -99.200 -91.000 TRP 212 1.040 60.834 54.792 62.484 -99.200 -91.000 TRP6 212 1.020 61.339 55.024 64.778 -99.200 -91.000 TYR 216 0.840 67.999 47.949 65.149 -99.200 -91.000 PHE 221 1.000 56.381 49.276 59.165 -99.200 -91.000 HIS 233 0.900 65.762 67.502 50.522 -99.200 -91.000 PHE 251 1.000 49.202 77.950 59.234 -99.200 -91.000 TYR 286 0.840 54.557 72.226 62.325 -99.200 -91.000 PHE 292 1.000 53.476 77.525 57.277 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jc3D1 MET 1 HA 0.00 -0.01 0.18 -0.75 4.52 3.93 2jc3D1 MET 1 HB2 0.00 0.02 0.07 -0.04 2.15 2.19 2jc3D1 MET 1 HB3 0.00 -0.05 0.13 -0.04 2.03 2.07 2jc3D1 MET 1 HG2 0.00 0.01 -0.03 -0.04 2.63 2.57 2jc3D1 MET 1 HG3 0.00 0.01 0.02 -0.04 2.56 2.56 2jc3D1 MET 1 HE3 0.00 0.00 -0.05 -0.04 2.10 2.01 2jc3D1 ASN 2 H 0.00 0.15 0.07 -0.55 8.53 8.21 2jc3D1 ASN 2 HA 0.00 0.02 0.33 -0.75 4.76 4.37 2jc3D1 ASN 2 HB2 0.00 -0.02 0.15 -0.04 2.88 2.98 2jc3D1 ASN 2 HB3 0.00 -0.02 0.02 -0.04 2.79 2.75 2jc3D1 ASN 2 HD21 0.00 0.01 -0.14 -0.04 7.03 6.86 2jc3D1 ASN 2 HD22 0.00 -0.03 -0.14 -0.04 7.74 7.53 2jc3D1 THR 3 H 0.00 0.14 -0.35 -0.55 8.28 7.53 2jc3D1 THR 3 HA 0.01 0.32 1.19 -0.75 4.39 5.16 2jc3D1 THR 3 HB 0.01 -0.06 0.21 -0.04 4.32 4.45 2jc3D1 THR 3 HG23 0.01 0.15 0.02 -0.04 1.22 1.35 2jc3D1 LEU 4 H 0.01 0.23 0.17 -0.55 8.37 8.23 2jc3D1 LEU 4 HA 0.01 0.11 0.35 -0.75 4.35 4.07 2jc3D1 LEU 4 HB2 0.02 0.05 0.15 -0.04 1.64 1.83 2jc3D1 LEU 4 HB3 0.02 0.02 0.06 -0.04 1.64 1.70 2jc3D1 LEU 4 HG 0.02 -0.06 -0.03 -0.04 1.64 1.53 2jc3D1 LEU 4 HD13 0.03 0.02 0.05 -0.04 0.93 0.98 2jc3D1 LEU 4 HD23 0.05 0.01 -0.03 -0.04 0.89 0.87 2jc3D1 GLU 5 H 0.01 0.08 -0.39 -0.55 8.60 7.75 2jc3D1 GLU 5 HA -0.01 0.01 0.34 -0.75 4.29 3.87 2jc3D1 GLU 5 HB2 0.00 0.02 0.04 -0.04 2.09 2.11 2jc3D1 GLU 5 HB3 0.00 0.03 -0.01 -0.04 1.99 1.97 2jc3D1 GLU 5 HG2 -0.01 0.06 -0.22 -0.04 2.34 2.12 2jc3D1 GLU 5 HG3 -0.01 -0.07 0.04 -0.04 2.34 2.26 2jc3D1 GLN 6 H -0.00 0.37 -0.33 -0.55 8.47 7.97 2jc3D1 GLN 6 HA -0.01 0.10 0.48 -0.75 4.36 4.18 2jc3D1 GLN 6 HB2 -0.00 0.11 0.02 -0.04 2.15 2.23 2jc3D1 GLN 6 HB3 -0.00 -0.00 0.07 -0.04 2.02 2.04 2jc3D1 GLN 6 HG2 -0.00 0.03 -0.01 -0.04 2.40 2.38 2jc3D1 GLN 6 HG3 -0.01 -0.00 -0.00 -0.04 2.39 2.33 2jc3D1 GLN 6 HE21 -0.00 -0.04 -0.08 -0.04 6.97 6.80 2jc3D1 GLN 6 HE22 -0.01 0.01 -0.10 -0.04 7.69 7.56 2jc3D1 THR 7 H -0.00 0.54 -0.47 -0.55 8.28 7.80 2jc3D1 THR 7 HA 0.00 0.18 0.65 -0.75 4.39 4.47 2jc3D1 THR 7 HB 0.01 -0.02 0.11 -0.04 4.32 4.38 2jc3D1 THR 7 HG23 0.01 -0.01 -0.08 -0.04 1.22 1.09 2jc3D1 ILE 8 H -0.01 0.32 -0.21 -0.55 8.25 7.80 2jc3D1 ILE 8 HA -0.01 -0.08 0.61 -0.75 4.18 3.96 2jc3D1 ILE 8 HB -0.03 0.18 0.11 -0.04 1.89 2.11 2jc3D1 ILE 8 HG12 -0.02 -0.16 0.01 -0.04 1.49 1.29 2jc3D1 ILE 8 HG13 -0.01 0.11 0.05 -0.04 1.21 1.32 2jc3D1 ILE 8 HG23 -0.04 -0.05 -0.17 -0.04 0.93 0.63 2jc3D1 ILE 8 HD13 -0.03 0.01 0.02 -0.04 0.88 0.84 2jc3D1 GLY 9 H -0.00 -0.08 0.09 -0.55 8.43 7.89 2jc3D1 GLY 9 HA2 -0.01 -0.15 0.28 -0.51 4.01 3.63 2jc3D1 GLY 9 HA3 -0.03 0.10 0.37 -0.51 4.01 3.95 2jc3D1 ASN 10 H -0.02 0.04 0.06 -0.55 8.53 8.07 2jc3D1 ASN 10 HA -0.01 0.01 0.26 -0.75 4.76 4.26 2jc3D1 ASN 10 HB2 -0.01 0.26 -0.18 -0.04 2.88 2.91 2jc3D1 ASN 10 HB3 -0.00 -0.01 0.18 -0.04 2.79 2.91 2jc3D1 ASN 10 HD21 -0.03 -0.02 -0.05 -0.04 7.03 6.89 2jc3D1 ASN 10 HD22 -0.02 0.16 -0.16 -0.04 7.74 7.68 2jc3D1 THR 11 H 0.02 -0.13 -0.24 -0.55 8.28 7.39 2jc3D1 THR 11 HA 0.03 0.25 0.42 -0.75 4.39 4.33 2jc3D1 THR 11 HB 0.05 0.20 -0.11 -0.04 4.32 4.42 2jc3D1 THR 11 HG23 0.03 -0.06 -0.22 -0.04 1.22 0.94 2jc3D1 PRO 12 HA 0.06 0.15 0.45 -0.51 4.44 4.58 2jc3D1 PRO 12 HB2 0.07 0.02 -0.04 -0.04 2.28 2.29 2jc3D1 PRO 12 HB3 0.05 0.09 0.09 -0.04 2.02 2.21 2jc3D1 PRO 12 HG2 0.06 -0.11 0.09 -0.04 2.03 2.03 2jc3D1 PRO 12 HG3 0.05 0.07 0.07 -0.04 2.03 2.17 2jc3D1 PRO 12 HD2 0.04 0.06 0.21 -0.04 3.68 3.96 2jc3D1 PRO 12 HD3 0.04 0.26 0.17 -0.04 3.65 4.07 2jc3D1 LEU 13 H 0.11 0.29 0.14 -0.55 8.37 8.36 2jc3D1 LEU 13 HA 0.17 0.23 0.86 -0.75 4.35 4.86 2jc3D1 LEU 13 HB2 0.08 -0.00 -0.08 -0.04 1.64 1.60 2jc3D1 LEU 13 HB3 0.08 0.04 0.09 -0.04 1.64 1.82 2jc3D1 LEU 13 HG 0.42 0.02 -0.27 -0.04 1.64 1.77 2jc3D1 LEU 13 HD13 0.18 -0.00 -0.37 -0.04 0.93 0.70 2jc3D1 LEU 13 HD23 -0.21 0.02 -0.18 -0.04 0.89 0.47 2jc3D1 VAL 14 H 0.20 0.51 0.27 -0.55 8.24 8.67 2jc3D1 VAL 14 HA 0.26 0.27 1.07 -0.75 4.13 4.98 2jc3D1 VAL 14 HB 0.01 0.07 0.07 -0.04 2.12 2.23 2jc3D1 VAL 14 HG13 0.08 -0.00 -0.20 -0.04 0.97 0.81 2jc3D1 VAL 14 HG23 0.03 -0.00 -0.15 -0.04 0.95 0.79 2jc3D1 LYS 15 H -0.32 0.18 0.16 -0.55 8.42 7.88 2jc3D1 LYS 15 HA -0.81 0.20 0.93 -0.75 4.32 3.89 2jc3D1 LYS 15 HB2 -2.75 -0.01 0.01 -0.04 1.87 -0.92 2jc3D1 LYS 15 HB3 -0.74 -0.03 0.09 -0.04 1.79 1.07 2jc3D1 LYS 15 HG2 -0.53 0.27 -0.19 -0.04 1.46 0.97 2jc3D1 LYS 15 HG3 -1.13 -0.04 -0.01 -0.04 1.46 0.24 2jc3D1 LYS 15 HD2 -0.68 -0.02 -0.04 -0.04 1.69 0.90 2jc3D1 LYS 15 HD3 -0.43 -0.04 -0.04 -0.04 1.68 1.13 2jc3D1 LYS 15 HE2 -0.22 0.11 -0.01 -0.04 2.99 2.83 2jc3D1 LYS 15 HE3 -0.21 -0.04 0.01 -0.04 2.99 2.70 2jc3D1 LEU 16 H -0.31 0.61 0.34 -0.55 8.37 8.46 2jc3D1 LEU 16 HA -0.11 -0.01 0.55 -0.75 4.35 4.02 2jc3D1 LEU 16 HB2 -0.12 0.09 0.14 -0.04 1.64 1.71 2jc3D1 LEU 16 HB3 -0.08 -0.14 0.05 -0.04 1.64 1.43 2jc3D1 LEU 16 HG -0.08 0.12 -0.04 -0.04 1.64 1.61 2jc3D1 LEU 16 HD13 -0.03 -0.03 -0.10 -0.04 0.93 0.73 2jc3D1 LEU 16 HD23 -0.04 -0.02 -0.08 -0.04 0.89 0.71 2jc3D1 GLN 17 H -0.08 0.07 0.24 -0.55 8.47 8.15 2jc3D1 GLN 17 HA -0.11 0.24 0.78 -0.75 4.36 4.51 2jc3D1 GLN 17 HB2 -0.05 0.01 0.06 -0.04 2.15 2.13 2jc3D1 GLN 17 HB3 -0.06 0.00 0.12 -0.04 2.02 2.04 2jc3D1 GLN 17 HG2 -0.09 0.03 0.00 -0.04 2.40 2.29 2jc3D1 GLN 17 HG3 -0.08 0.01 0.12 -0.04 2.39 2.40 2jc3D1 GLN 17 HE21 -0.02 -0.02 0.02 -0.04 6.97 6.90 2jc3D1 GLN 17 HE22 -0.03 0.04 0.07 -0.04 7.69 7.72 2jc3D1 ARG 18 H -0.05 -0.15 0.05 -0.55 8.46 7.76 2jc3D1 ARG 18 HA -0.04 0.34 1.17 -0.75 4.34 5.05 2jc3D1 ARG 18 HB2 -0.02 -0.03 0.00 -0.04 1.90 1.80 2jc3D1 ARG 18 HB3 -0.02 -0.03 0.00 -0.04 1.80 1.71 2jc3D1 ARG 18 HG2 -0.03 0.11 -0.23 -0.04 1.67 1.48 2jc3D1 ARG 18 HG3 -0.03 -0.10 -0.20 -0.04 1.67 1.29 2jc3D1 ARG 18 HD2 -0.02 0.19 0.09 -0.04 3.22 3.44 2jc3D1 ARG 18 HD3 -0.02 -0.06 0.00 -0.04 3.22 3.10 2jc3D1 ILE 19 H -0.04 -0.10 0.06 -0.55 8.25 7.62 2jc3D1 ILE 19 HA -0.02 0.16 0.64 -0.75 4.18 4.21 2jc3D1 ILE 19 HB -0.02 -0.03 0.05 -0.04 1.89 1.85 2jc3D1 ILE 19 HG12 -0.03 -0.10 0.05 -0.04 1.49 1.37 2jc3D1 ILE 19 HG13 -0.03 0.04 -0.12 -0.04 1.21 1.06 2jc3D1 ILE 19 HG23 -0.01 -0.00 -0.07 -0.04 0.93 0.80 2jc3D1 ILE 19 HD13 -0.01 -0.00 -0.10 -0.04 0.88 0.73 2jc3D1 GLY 20 H -0.02 0.01 0.04 -0.55 8.43 7.92 2jc3D1 GLY 20 HA2 -0.02 -0.04 0.30 -0.51 4.01 3.73 2jc3D1 GLY 20 HA3 -0.03 0.23 0.65 -0.51 4.01 4.35 2jc3D1 PRO 21 HA -0.01 0.05 0.45 -0.51 4.44 4.42 2jc3D1 PRO 21 HB2 -0.01 0.04 -0.07 -0.04 2.28 2.20 2jc3D1 PRO 21 HB3 -0.01 0.01 0.05 -0.04 2.02 2.03 2jc3D1 PRO 21 HG2 -0.01 -0.01 -0.12 -0.04 2.03 1.85 2jc3D1 PRO 21 HG3 -0.02 0.08 -0.32 -0.04 2.03 1.74 2jc3D1 PRO 21 HD2 -0.02 0.10 0.09 -0.04 3.68 3.82 2jc3D1 PRO 21 HD3 -0.02 0.09 0.12 -0.04 3.65 3.80 2jc3D1 ASP 22 H -0.01 0.14 0.07 -0.55 8.40 8.05 2jc3D1 ASP 22 HA -0.01 0.22 0.75 -0.75 4.63 4.83 2jc3D1 ASP 22 HB2 -0.01 0.09 0.07 -0.04 2.71 2.81 2jc3D1 ASP 22 HB3 -0.01 -0.03 0.21 -0.04 2.70 2.83 2jc3D1 ASN 23 H -0.00 0.33 -0.34 -0.55 8.53 7.97 2jc3D1 ASN 23 HA 0.00 0.24 0.87 -0.75 4.76 5.12 2jc3D1 ASN 23 HB2 0.01 0.03 0.21 -0.04 2.88 3.08 2jc3D1 ASN 23 HB3 0.00 0.00 -0.09 -0.04 2.79 2.67 2jc3D1 ASN 23 HD21 -0.01 0.39 -0.11 -0.04 7.03 7.26 2jc3D1 ASN 23 HD22 -0.00 0.06 0.00 -0.04 7.74 7.76 2jc3D1 GLY 24 H 0.01 0.18 -0.10 -0.55 8.43 7.97 2jc3D1 GLY 24 HA2 0.02 0.05 0.31 -0.51 4.01 3.88 2jc3D1 GLY 24 HA3 0.02 0.12 0.50 -0.51 4.01 4.14 2jc3D1 SER 25 H 0.01 -0.09 -0.47 -0.55 8.46 7.37 2jc3D1 SER 25 HA 0.04 0.26 0.51 -0.75 4.49 4.55 2jc3D1 SER 25 HB2 0.00 -0.05 -0.03 -0.04 3.95 3.82 2jc3D1 SER 25 HB3 0.01 -0.00 0.00 -0.04 3.93 3.90 2jc3D1 GLU 26 H 0.10 0.76 0.36 -0.55 8.60 9.28 2jc3D1 GLU 26 HA -0.01 0.18 0.84 -0.75 4.29 4.54 2jc3D1 GLU 26 HB2 0.33 -0.04 0.14 -0.04 2.09 2.48 2jc3D1 GLU 26 HB3 0.22 -0.04 -0.04 -0.04 1.99 2.09 2jc3D1 GLU 26 HG2 0.06 0.03 -0.09 -0.04 2.34 2.30 2jc3D1 GLU 26 HG3 0.12 0.14 -0.31 -0.04 2.34 2.24 2jc3D1 ILE 27 H -0.13 0.26 0.09 -0.55 8.25 7.91 2jc3D1 ILE 27 HA 0.11 0.28 1.10 -0.75 4.18 4.91 2jc3D1 ILE 27 HB -0.06 0.00 0.10 -0.04 1.89 1.88 2jc3D1 ILE 27 HG12 0.02 0.04 -0.16 -0.04 1.49 1.35 2jc3D1 ILE 27 HG13 -0.01 0.02 -0.35 -0.04 1.21 0.82 2jc3D1 ILE 27 HG23 0.01 -0.03 -0.23 -0.04 0.93 0.64 2jc3D1 ILE 27 HD13 -0.02 -0.01 -0.24 -0.04 0.88 0.57 2jc3D1 TRP 28 H 0.36 0.92 0.34 -0.55 7.97 9.05 2jc3D1 TRP 28 HA 0.02 0.25 1.06 -0.75 4.62 5.20 2jc3D1 TRP 28 HB2 0.05 -0.01 0.04 -0.04 3.23 3.27 2jc3D1 TRP 28 HB3 0.04 -0.02 -0.14 -0.04 3.23 3.06 2jc3D1 TRP 28 HD1 0.03 0.10 -0.32 -0.04 7.22 6.99 2jc3D1 TRP 28 HE1 0.01 0.04 -0.13 -0.04 10.20 10.07 2jc3D1 TRP 28 HE3 0.02 -0.06 -0.58 -0.04 7.59 6.93 2jc3D1 TRP 28 HZ2 -0.00 0.03 -0.06 -0.04 7.44 7.36 2jc3D1 TRP 28 HZ3 0.01 0.06 -0.05 -0.04 7.13 7.11 2jc3D1 TRP 28 HH2 -0.00 0.01 -0.03 -0.04 7.19 7.13 2jc3D1 VAL 29 H 0.17 0.80 0.34 -0.55 8.24 9.00 2jc3D1 VAL 29 HA 0.12 0.28 1.08 -0.75 4.13 4.85 2jc3D1 VAL 29 HB 0.05 -0.08 -0.08 -0.04 2.12 1.97 2jc3D1 VAL 29 HG13 0.03 -0.01 -0.27 -0.04 0.97 0.68 2jc3D1 VAL 29 HG23 0.04 0.03 -0.04 -0.04 0.95 0.94 2jc3D1 LYS 30 H 0.11 0.59 0.34 -0.55 8.42 8.91 2jc3D1 LYS 30 HA 0.12 0.33 0.74 -0.75 4.32 4.76 2jc3D1 LYS 30 HB2 0.16 0.07 -0.01 -0.04 1.87 2.05 2jc3D1 LYS 30 HB3 0.13 -0.19 0.21 -0.04 1.79 1.89 2jc3D1 LYS 30 HG2 0.15 -0.04 -0.07 -0.04 1.46 1.45 2jc3D1 LYS 30 HG3 0.10 -0.12 -0.18 -0.04 1.46 1.23 2jc3D1 LYS 30 HD2 0.09 0.25 -0.20 -0.04 1.69 1.78 2jc3D1 LYS 30 HD3 0.10 0.02 -0.12 -0.04 1.68 1.64 2jc3D1 LYS 30 HE2 0.07 0.02 -0.06 -0.04 2.99 2.98 2jc3D1 LYS 30 HE3 0.07 -0.18 -0.10 -0.04 2.99 2.74 2jc3D1 LEU 31 H 0.08 0.83 0.13 -0.55 8.37 8.87 2jc3D1 LEU 31 HA 0.06 0.00 0.61 -0.75 4.35 4.26 2jc3D1 LEU 31 HB2 0.06 0.10 0.18 -0.04 1.64 1.94 2jc3D1 LEU 31 HB3 0.05 -0.09 0.02 -0.04 1.64 1.58 2jc3D1 LEU 31 HG 0.07 0.16 -0.12 -0.04 1.64 1.71 2jc3D1 LEU 31 HD13 0.05 0.01 -0.08 -0.04 0.93 0.88 2jc3D1 LEU 31 HD23 0.05 -0.02 -0.20 -0.04 0.89 0.67 2jc3D1 GLU 32 H 0.06 0.64 0.28 -0.55 8.60 9.03 2jc3D1 GLU 32 HA 0.06 0.11 0.34 -0.75 4.29 4.04 2jc3D1 GLU 32 HB2 0.06 0.20 0.20 -0.04 2.09 2.51 2jc3D1 GLU 32 HB3 0.07 -0.17 0.06 -0.04 1.99 1.91 2jc3D1 GLU 32 HG2 0.08 0.14 -0.08 -0.04 2.34 2.44 2jc3D1 GLU 32 HG3 0.10 -0.11 0.00 -0.04 2.34 2.29 2jc3D1 GLY 33 H 0.04 0.12 -0.54 -0.55 8.43 7.51 2jc3D1 GLY 33 HA2 0.04 0.13 0.07 -0.51 4.01 3.74 2jc3D1 GLY 33 HA3 0.04 -0.01 0.04 -0.51 4.01 3.56 2jc3D1 ASN 34 H 0.04 0.34 -0.57 -0.55 8.53 7.80 2jc3D1 ASN 34 HA 0.04 0.09 0.47 -0.75 4.76 4.61 2jc3D1 ASN 34 HB2 0.04 0.22 0.11 -0.04 2.88 3.21 2jc3D1 ASN 34 HB3 0.03 0.09 -0.03 -0.04 2.79 2.84 2jc3D1 ASN 34 HD21 0.03 -0.03 0.02 -0.04 7.03 7.02 2jc3D1 ASN 34 HD22 0.03 0.08 0.03 -0.04 7.74 7.85 2jc3D1 ASN 35 H 0.04 0.25 -0.45 -0.55 8.53 7.82 2jc3D1 ASN 35 HA 0.02 0.27 0.47 -0.75 4.76 4.77 2jc3D1 ASN 35 HB2 0.03 0.01 0.06 -0.04 2.88 2.94 2jc3D1 ASN 35 HB3 0.01 -0.11 0.07 -0.04 2.79 2.72 2jc3D1 ASN 35 HD21 0.04 -0.10 0.04 -0.04 7.03 6.97 2jc3D1 ASN 35 HD22 0.04 0.22 -0.05 -0.04 7.74 7.91 2jc3D1 PRO 36 HA 0.04 0.17 0.37 -0.51 4.44 4.51 2jc3D1 PRO 36 HB2 0.03 0.01 -0.04 -0.04 2.28 2.25 2jc3D1 PRO 36 HB3 0.03 0.11 0.08 -0.04 2.02 2.19 2jc3D1 PRO 36 HG2 -0.01 -0.12 0.02 -0.04 2.03 1.88 2jc3D1 PRO 36 HG3 0.00 0.15 -0.04 -0.04 2.03 2.09 2jc3D1 PRO 36 HD2 0.00 -0.09 0.15 -0.04 3.68 3.70 2jc3D1 PRO 36 HD3 0.01 0.41 -0.10 -0.04 3.65 3.92 2jc3D1 ALA 37 H 0.02 0.01 -0.29 -0.55 8.40 7.59 2jc3D1 ALA 37 HA 0.12 0.28 0.78 -0.75 4.34 4.76 2jc3D1 ALA 37 HB3 -0.01 -0.02 -0.01 -0.04 1.41 1.32 2jc3D1 GLY 38 H 0.04 0.70 -0.43 -0.55 8.43 8.19 2jc3D1 GLY 38 HA2 0.05 0.46 0.36 -0.51 4.01 4.37 2jc3D1 GLY 38 HA3 0.05 -0.04 0.34 -0.51 4.01 3.84 2jc3D1 SER 39 H 0.03 0.14 -0.14 -0.55 8.46 7.94 2jc3D1 SER 39 HA 0.05 0.29 0.75 -0.75 4.49 4.82 2jc3D1 SER 39 HB2 0.05 -0.04 0.17 -0.04 3.95 4.10 2jc3D1 SER 39 HB3 0.04 0.14 -0.30 -0.04 3.93 3.77 2jc3D1 VAL 40 H 0.06 0.55 0.30 -0.55 8.24 8.61 2jc3D1 VAL 40 HA 0.08 0.15 0.48 -0.75 4.13 4.09 2jc3D1 VAL 40 HB 0.08 0.09 0.20 -0.04 2.12 2.45 2jc3D1 VAL 40 HG13 0.07 -0.01 0.04 -0.04 0.97 1.04 2jc3D1 VAL 40 HG23 0.18 -0.00 0.04 -0.04 0.95 1.12 2jc3D1 LYS 41 H 0.05 0.08 -0.38 -0.55 8.42 7.61 2jc3D1 LYS 41 HA 0.05 0.01 0.27 -0.75 4.32 3.90 2jc3D1 LYS 41 HB2 0.01 0.13 -0.17 -0.04 1.87 1.80 2jc3D1 LYS 41 HB3 -0.00 0.04 -0.07 -0.04 1.79 1.71 2jc3D1 LYS 41 HG2 0.04 -0.00 -0.04 -0.04 1.46 1.42 2jc3D1 LYS 41 HG3 0.01 -0.15 -0.24 -0.04 1.46 1.04 2jc3D1 LYS 41 HD2 0.01 0.05 0.00 -0.04 1.69 1.71 2jc3D1 LYS 41 HD3 0.06 -0.00 -0.07 -0.04 1.68 1.63 2jc3D1 LYS 41 HE2 -0.00 -0.03 0.03 -0.04 2.99 2.94 2jc3D1 LYS 41 HE3 0.03 -0.03 0.04 -0.04 2.99 2.99 2jc3D1 ASP 42 H 0.01 0.49 -0.39 -0.55 8.40 7.96 2jc3D1 ASP 42 HA -0.04 0.05 0.31 -0.75 4.63 4.20 2jc3D1 ASP 42 HB2 -0.01 0.06 0.07 -0.04 2.71 2.80 2jc3D1 ASP 42 HB3 -0.03 0.10 0.04 -0.04 2.70 2.77 2jc3D1 ARG 43 H -0.01 0.40 -0.25 -0.55 8.46 8.05 2jc3D1 ARG 43 HA -0.09 0.15 0.44 -0.75 4.34 4.09 2jc3D1 ARG 43 HB2 -0.09 0.04 0.17 -0.04 1.90 1.98 2jc3D1 ARG 43 HB3 -0.30 0.01 -0.03 -0.04 1.80 1.44 2jc3D1 ARG 43 HG2 -0.07 0.08 -0.00 -0.04 1.67 1.63 2jc3D1 ARG 43 HG3 -0.01 -0.02 0.08 -0.04 1.67 1.68 2jc3D1 ARG 43 HD2 0.12 -0.03 0.05 -0.04 3.22 3.31 2jc3D1 ARG 43 HD3 -0.10 -0.01 -0.02 -0.04 3.22 3.05 2jc3D1 ALA 44 H -0.03 0.10 -0.04 -0.55 8.40 7.87 2jc3D1 ALA 44 HA -0.07 0.18 0.49 -0.75 4.34 4.18 2jc3D1 ALA 44 HB3 0.02 -0.01 0.09 -0.04 1.41 1.46 2jc3D1 ALA 45 H -0.04 0.55 -0.20 -0.55 8.40 8.16 2jc3D1 ALA 45 HA -0.05 -0.01 0.31 -0.75 4.34 3.83 2jc3D1 ALA 45 HB3 -0.06 0.00 -0.13 -0.04 1.41 1.18 2jc3D1 LEU 46 H -0.06 0.54 -0.19 -0.55 8.37 8.12 2jc3D1 LEU 46 HA -0.05 0.04 0.39 -0.75 4.35 3.97 2jc3D1 LEU 46 HB2 -0.05 -0.00 0.14 -0.04 1.64 1.69 2jc3D1 LEU 46 HB3 -0.06 0.08 0.20 -0.04 1.64 1.82 2jc3D1 LEU 46 HG -0.05 -0.04 -0.33 -0.04 1.64 1.19 2jc3D1 LEU 46 HD13 -0.03 -0.01 0.03 -0.04 0.93 0.89 2jc3D1 LEU 46 HD23 -0.05 0.01 -0.02 -0.04 0.89 0.79 2jc3D1 SER 47 H -0.07 0.50 -0.14 -0.55 8.46 8.20 2jc3D1 SER 47 HA -0.04 0.03 0.38 -0.75 4.49 4.11 2jc3D1 SER 47 HB2 -0.11 0.02 0.14 -0.04 3.95 3.96 2jc3D1 SER 47 HB3 -0.05 -0.01 0.17 -0.04 3.93 4.00 2jc3D1 MET 48 H -0.03 0.76 -0.07 -0.55 8.47 8.58 2jc3D1 MET 48 HA -0.00 -0.05 0.31 -0.75 4.52 4.03 2jc3D1 MET 48 HB2 -0.05 0.07 0.04 -0.04 2.15 2.17 2jc3D1 MET 48 HB3 -0.04 -0.00 -0.02 -0.04 2.03 1.93 2jc3D1 MET 48 HG2 -0.00 -0.13 -0.12 -0.04 2.63 2.33 2jc3D1 MET 48 HG3 -0.02 0.24 -0.03 -0.04 2.56 2.71 2jc3D1 MET 48 HE3 -0.05 -0.05 -0.19 -0.04 2.10 1.77 2jc3D1 ILE 49 H -0.07 0.42 -0.42 -0.55 8.25 7.63 2jc3D1 ILE 49 HA -0.13 0.08 0.57 -0.75 4.18 3.95 2jc3D1 ILE 49 HB -0.11 0.13 0.08 -0.04 1.89 1.95 2jc3D1 ILE 49 HG12 -0.28 -0.00 -0.12 -0.04 1.49 1.05 2jc3D1 ILE 49 HG13 -0.14 -0.10 -0.14 -0.04 1.21 0.80 2jc3D1 ILE 49 HG23 -0.28 0.00 -0.24 -0.04 0.93 0.37 2jc3D1 ILE 49 HD13 -0.17 -0.01 -0.14 -0.04 0.88 0.52 2jc3D1 VAL 50 H -0.04 0.74 0.10 -0.55 8.24 8.49 2jc3D1 VAL 50 HA 0.00 0.06 0.44 -0.75 4.13 3.87 2jc3D1 VAL 50 HB -0.01 0.04 0.13 -0.04 2.12 2.24 2jc3D1 VAL 50 HG13 0.01 -0.01 -0.15 -0.04 0.97 0.79 2jc3D1 VAL 50 HG23 -0.01 0.01 0.03 -0.04 0.95 0.95 2jc3D1 GLU 51 H 0.01 0.65 -0.15 -0.55 8.60 8.57 2jc3D1 GLU 51 HA 0.04 0.05 0.44 -0.75 4.29 4.07 2jc3D1 GLU 51 HB2 0.04 0.06 0.06 -0.04 2.09 2.20 2jc3D1 GLU 51 HB3 0.04 -0.04 -0.01 -0.04 1.99 1.95 2jc3D1 GLU 51 HG2 0.10 0.12 0.05 -0.04 2.34 2.57 2jc3D1 GLU 51 HG3 0.23 -0.08 -0.03 -0.04 2.34 2.42 2jc3D1 ALA 52 H -0.02 0.39 -0.25 -0.55 8.40 7.98 2jc3D1 ALA 52 HA -0.00 0.00 0.41 -0.75 4.34 3.99 2jc3D1 ALA 52 HB3 -0.04 0.02 0.07 -0.04 1.41 1.43 2jc3D1 GLU 53 H -0.00 0.41 -0.42 -0.55 8.60 8.04 2jc3D1 GLU 53 HA 0.05 0.16 0.54 -0.75 4.29 4.29 2jc3D1 GLU 53 HB2 0.04 0.11 0.16 -0.04 2.09 2.36 2jc3D1 GLU 53 HB3 0.06 -0.03 0.02 -0.04 1.99 2.00 2jc3D1 GLU 53 HG2 0.18 0.01 -0.11 -0.04 2.34 2.38 2jc3D1 GLU 53 HG3 0.02 0.24 -0.03 -0.04 2.34 2.54 2jc3D1 LYS 54 H 0.02 0.51 -0.01 -0.55 8.42 8.39 2jc3D1 LYS 54 HA 0.02 0.00 0.40 -0.75 4.32 3.99 2jc3D1 LYS 54 HB2 0.02 0.08 0.23 -0.04 1.87 2.17 2jc3D1 LYS 54 HB3 0.02 -0.05 0.02 -0.04 1.79 1.74 2jc3D1 LYS 54 HG2 0.02 -0.03 0.07 -0.04 1.46 1.48 2jc3D1 LYS 54 HG3 0.03 0.08 0.08 -0.04 1.46 1.61 2jc3D1 LYS 54 HD2 0.05 -0.03 -0.01 -0.04 1.69 1.65 2jc3D1 LYS 54 HD3 0.04 -0.02 0.00 -0.04 1.68 1.65 2jc3D1 LYS 54 HE2 0.03 -0.01 -0.01 -0.04 2.99 2.96 2jc3D1 LYS 54 HE3 0.03 0.01 -0.04 -0.04 2.99 2.95 2jc3D1 ARG 55 H 0.01 0.39 -0.38 -0.55 8.46 7.93 2jc3D1 ARG 55 HA 0.01 0.10 0.52 -0.75 4.34 4.20 2jc3D1 ARG 55 HB2 0.00 0.01 0.09 -0.04 1.90 1.96 2jc3D1 ARG 55 HB3 -0.00 -0.04 0.16 -0.04 1.80 1.88 2jc3D1 ARG 55 HG2 -0.00 -0.01 -0.03 -0.04 1.67 1.58 2jc3D1 ARG 55 HG3 0.00 0.14 0.00 -0.04 1.67 1.77 2jc3D1 ARG 55 HD2 -0.01 -0.01 0.01 -0.04 3.22 3.16 2jc3D1 ARG 55 HD3 -0.02 -0.05 -0.03 -0.04 3.22 3.08 2jc3D1 GLY 56 H 0.02 0.68 -0.54 -0.55 8.43 8.04 2jc3D1 GLY 56 HA2 0.02 0.07 0.33 -0.51 4.01 3.93 2jc3D1 GLY 56 HA3 0.01 -0.01 0.38 -0.51 4.01 3.89 2jc3D1 GLU 57 H 0.01 0.28 -0.33 -0.55 8.60 8.02 2jc3D1 GLU 57 HA 0.02 0.08 0.52 -0.75 4.29 4.15 2jc3D1 GLU 57 HB2 0.00 0.02 0.07 -0.04 2.09 2.14 2jc3D1 GLU 57 HB3 0.01 -0.08 0.06 -0.04 1.99 1.93 2jc3D1 GLU 57 HG2 0.00 -0.02 0.01 -0.04 2.34 2.29 2jc3D1 GLU 57 HG3 0.00 0.12 -0.08 -0.04 2.34 2.35 2jc3D1 ILE 58 H 0.04 0.32 -0.17 -0.55 8.25 7.89 2jc3D1 ILE 58 HA 0.08 0.15 0.67 -0.75 4.18 4.34 2jc3D1 ILE 58 HB 0.23 -0.01 -0.09 -0.04 1.89 1.98 2jc3D1 ILE 58 HG12 0.00 -0.06 -0.42 -0.04 1.49 0.97 2jc3D1 ILE 58 HG13 0.11 0.03 -0.36 -0.04 1.21 0.95 2jc3D1 ILE 58 HG23 0.00 -0.02 -0.26 -0.04 0.93 0.61 2jc3D1 ILE 58 HD13 -0.33 0.03 -0.16 -0.04 0.88 0.39 2jc3D1 LYS 59 H 0.14 0.23 0.13 -0.55 8.42 8.37 2jc3D1 LYS 59 HA 0.09 0.18 0.74 -0.75 4.32 4.57 2jc3D1 LYS 59 HB2 0.02 -0.05 -0.01 -0.04 1.87 1.79 2jc3D1 LYS 59 HB3 -0.01 0.10 0.02 -0.04 1.79 1.86 2jc3D1 LYS 59 HG2 0.04 0.02 -0.29 -0.04 1.46 1.18 2jc3D1 LYS 59 HG3 0.01 -0.03 -0.05 -0.04 1.46 1.35 2jc3D1 LYS 59 HD2 0.01 -0.01 0.06 -0.04 1.69 1.70 2jc3D1 LYS 59 HD3 0.03 0.07 0.10 -0.04 1.68 1.84 2jc3D1 LYS 59 HE2 0.01 -0.04 0.00 -0.04 2.99 2.92 2jc3D1 LYS 59 HE3 0.01 -0.03 0.02 -0.04 2.99 2.96 2jc3D1 PRO 60 HA -1.24 0.02 0.35 -0.51 4.44 3.06 2jc3D1 PRO 60 HB2 -0.17 -0.05 0.14 -0.04 2.28 2.15 2jc3D1 PRO 60 HB3 -0.30 0.20 0.20 -0.04 2.02 2.08 2jc3D1 PRO 60 HG2 -0.08 0.01 0.11 -0.04 2.03 2.03 2jc3D1 PRO 60 HG3 -0.18 0.08 0.08 -0.04 2.03 1.97 2jc3D1 PRO 60 HD2 -0.05 0.08 0.21 -0.04 3.68 3.87 2jc3D1 PRO 60 HD3 0.03 0.12 0.17 -0.04 3.65 3.93 2jc3D1 GLY 61 H -0.48 0.37 0.38 -0.55 8.43 8.16 2jc3D1 GLY 61 HA2 -0.10 0.00 0.44 -0.51 4.01 3.84 2jc3D1 GLY 61 HA3 -0.09 0.12 0.86 -0.51 4.01 4.39 2jc3D1 ASP 62 H -0.04 0.45 0.01 -0.55 8.40 8.27 2jc3D1 ASP 62 HA 0.05 0.09 0.52 -0.75 4.63 4.54 2jc3D1 ASP 62 HB2 0.26 -0.03 0.07 -0.04 2.71 2.97 2jc3D1 ASP 62 HB3 0.11 -0.00 0.14 -0.04 2.70 2.90 2jc3D1 VAL 63 H 0.06 0.16 0.24 -0.55 8.24 8.15 2jc3D1 VAL 63 HA 0.08 0.25 0.92 -0.75 4.13 4.63 2jc3D1 VAL 63 HB 0.04 0.04 0.29 -0.04 2.12 2.44 2jc3D1 VAL 63 HG13 0.03 -0.02 -0.20 -0.04 0.97 0.74 2jc3D1 VAL 63 HG23 0.03 -0.00 0.05 -0.04 0.95 0.99 2jc3D1 LEU 64 H 0.05 0.73 0.40 -0.55 8.37 9.00 2jc3D1 LEU 64 HA -0.00 0.17 0.84 -0.75 4.35 4.61 2jc3D1 LEU 64 HB2 0.00 0.03 0.01 -0.04 1.64 1.65 2jc3D1 LEU 64 HB3 -0.04 -0.08 -0.09 -0.04 1.64 1.39 2jc3D1 LEU 64 HG -0.14 -0.02 -0.10 -0.04 1.64 1.34 2jc3D1 LEU 64 HD13 -0.04 0.03 -0.35 -0.04 0.93 0.53 2jc3D1 LEU 64 HD23 -0.32 -0.01 -0.18 -0.04 0.89 0.34 2jc3D1 ILE 65 H -0.00 0.86 0.29 -0.55 8.25 8.84 2jc3D1 ILE 65 HA 0.01 0.38 1.08 -0.75 4.18 4.89 2jc3D1 ILE 65 HB 0.01 -0.05 -0.26 -0.04 1.89 1.55 2jc3D1 ILE 65 HG12 0.02 0.06 -0.36 -0.04 1.49 1.17 2jc3D1 ILE 65 HG13 0.02 -0.06 -0.77 -0.04 1.21 0.36 2jc3D1 ILE 65 HG23 0.02 -0.02 -0.13 -0.04 0.93 0.76 2jc3D1 ILE 65 HD13 0.02 0.05 -0.48 -0.04 0.88 0.42 2jc3D1 GLU 66 H 0.01 0.53 0.27 -0.55 8.60 8.86 2jc3D1 GLU 66 HA 0.02 -0.07 0.52 -0.75 4.29 4.01 2jc3D1 GLU 66 HB2 -0.01 0.14 -0.07 -0.04 2.09 2.11 2jc3D1 GLU 66 HB3 -0.00 0.05 -0.11 -0.04 1.99 1.89 2jc3D1 GLU 66 HG2 -0.03 -0.04 -0.14 -0.04 2.34 2.09 2jc3D1 GLU 66 HG3 0.01 0.10 -0.33 -0.04 2.34 2.08 2jc3D1 ALA 67 H 0.05 0.12 0.15 -0.55 8.40 8.18 2jc3D1 ALA 67 HA 0.04 0.17 0.87 -0.75 4.34 4.66 2jc3D1 ALA 67 HB3 0.06 0.03 -0.08 -0.04 1.41 1.38 2jc3D1 THR 68 H 0.03 0.70 0.32 -0.55 8.28 8.79 2jc3D1 THR 68 HA 0.06 0.02 0.44 -0.75 4.39 4.15 2jc3D1 THR 68 HB 0.03 0.23 -0.04 -0.04 4.32 4.49 2jc3D1 THR 68 HG23 0.00 0.02 -0.45 -0.04 1.22 0.75 2jc3D1 SER 69 H 0.03 -0.03 0.16 -0.55 8.46 8.07 2jc3D1 SER 69 HA 0.02 0.25 0.55 -0.75 4.49 4.55 2jc3D1 SER 69 HB2 0.01 0.07 0.11 -0.04 3.95 4.10 2jc3D1 SER 69 HB3 0.02 0.10 -0.23 -0.04 3.93 3.77 2jc3D1 GLY 70 H 0.02 -0.11 0.09 -0.55 8.43 7.88 2jc3D1 GLY 70 HA2 -0.01 0.39 0.89 -0.51 4.01 4.78 2jc3D1 GLY 70 HA3 0.01 -0.04 0.43 -0.51 4.01 3.90 2jc3D1 ASN 71 H 0.01 0.17 0.15 -0.55 8.53 8.32 2jc3D1 ASN 71 HA 0.01 0.22 0.37 -0.75 4.76 4.61 2jc3D1 ASN 71 HB2 0.03 -0.04 0.14 -0.04 2.88 2.96 2jc3D1 ASN 71 HB3 0.03 -0.04 0.00 -0.04 2.79 2.74 2jc3D1 ASN 71 HD21 0.09 0.06 -0.02 -0.04 7.03 7.13 2jc3D1 ASN 71 HD22 0.06 -0.05 0.03 -0.04 7.74 7.74 2jc3D1 THR 72 H 0.00 0.02 -0.22 -0.55 8.28 7.53 2jc3D1 THR 72 HA -0.02 0.09 0.34 -0.75 4.39 4.05 2jc3D1 THR 72 HB -0.02 -0.08 0.01 -0.04 4.32 4.18 2jc3D1 THR 72 HG23 -0.06 0.04 -0.13 -0.04 1.22 1.02 2jc3D1 GLY 73 H 0.00 -0.07 -0.40 -0.55 8.43 7.42 2jc3D1 GLY 73 HA2 -0.01 0.10 0.21 -0.51 4.01 3.80 2jc3D1 GLY 73 HA3 0.01 0.09 0.03 -0.51 4.01 3.64 2jc3D1 ILE 74 H 0.01 0.40 -0.23 -0.55 8.25 7.88 2jc3D1 ILE 74 HA 0.07 0.12 0.24 -0.75 4.18 3.85 2jc3D1 ILE 74 HB 0.02 -0.08 0.09 -0.04 1.89 1.88 2jc3D1 ILE 74 HG12 0.08 0.05 -0.24 -0.04 1.49 1.35 2jc3D1 ILE 74 HG13 0.03 0.05 -0.12 -0.04 1.21 1.13 2jc3D1 ILE 74 HG23 0.14 0.04 -0.12 -0.04 0.93 0.95 2jc3D1 ILE 74 HD13 0.02 -0.03 -0.10 -0.04 0.88 0.73 2jc3D1 ALA 75 H -0.03 0.68 -0.16 -0.55 8.40 8.34 2jc3D1 ALA 75 HA -0.12 0.04 0.30 -0.75 4.34 3.80 2jc3D1 ALA 75 HB3 -0.04 -0.04 -0.15 -0.04 1.41 1.15 2jc3D1 LEU 76 H -0.06 0.64 -0.16 -0.55 8.37 8.26 2jc3D1 LEU 76 HA -0.08 0.01 0.33 -0.75 4.35 3.86 2jc3D1 LEU 76 HB2 -0.04 0.06 0.03 -0.04 1.64 1.65 2jc3D1 LEU 76 HB3 -0.05 0.03 -0.13 -0.04 1.64 1.45 2jc3D1 LEU 76 HG -0.05 -0.00 -0.00 -0.04 1.64 1.54 2jc3D1 LEU 76 HD13 -0.04 -0.04 -0.19 -0.04 0.93 0.63 2jc3D1 LEU 76 HD23 -0.07 0.00 -0.07 -0.04 0.89 0.71 2jc3D1 ALA 77 H -0.07 0.62 -0.20 -0.55 8.40 8.20 2jc3D1 ALA 77 HA -0.01 0.00 0.31 -0.75 4.34 3.89 2jc3D1 ALA 77 HB3 0.05 0.03 0.09 -0.04 1.41 1.54 2jc3D1 MET 78 H -0.43 0.50 -0.20 -0.55 8.47 7.79 2jc3D1 MET 78 HA -0.82 0.07 0.39 -0.75 4.52 3.40 2jc3D1 MET 78 HB2 -1.21 0.04 0.08 -0.04 2.15 1.02 2jc3D1 MET 78 HB3 -0.37 0.02 0.13 -0.04 2.03 1.77 2jc3D1 MET 78 HG2 -0.25 0.03 -0.01 -0.04 2.63 2.35 2jc3D1 MET 78 HG3 -0.19 -0.04 -0.10 -0.04 2.56 2.18 2jc3D1 MET 78 HE3 -0.08 -0.02 -0.03 -0.04 2.10 1.92 2jc3D1 ILE 79 H -0.16 0.59 -0.07 -0.55 8.25 8.07 2jc3D1 ILE 79 HA -0.05 0.01 0.43 -0.75 4.18 3.81 2jc3D1 ILE 79 HB -0.08 0.05 0.00 -0.04 1.89 1.82 2jc3D1 ILE 79 HG12 -0.09 0.19 0.03 -0.04 1.49 1.58 2jc3D1 ILE 79 HG13 -0.07 -0.13 -0.30 -0.04 1.21 0.67 2jc3D1 ILE 79 HG23 -0.04 0.01 -0.13 -0.04 0.93 0.73 2jc3D1 ILE 79 HD13 -0.05 -0.00 -0.02 -0.04 0.88 0.76 2jc3D1 ALA 80 H -0.05 0.71 -0.24 -0.55 8.40 8.28 2jc3D1 ALA 80 HA 0.15 -0.05 0.37 -0.75 4.34 4.06 2jc3D1 ALA 80 HB3 0.05 0.05 -0.05 -0.04 1.41 1.43 2jc3D1 ALA 81 H 0.01 0.52 -0.08 -0.55 8.40 8.30 2jc3D1 ALA 81 HA 0.07 0.08 0.53 -0.75 4.34 4.26 2jc3D1 ALA 81 HB3 0.13 0.04 0.17 -0.04 1.41 1.70 2jc3D1 LEU 82 H 0.01 0.62 -0.05 -0.55 8.37 8.40 2jc3D1 LEU 82 HA 0.04 0.00 0.46 -0.75 4.35 4.09 2jc3D1 LEU 82 HB2 0.01 -0.03 0.11 -0.04 1.64 1.68 2jc3D1 LEU 82 HB3 0.00 0.05 0.22 -0.04 1.64 1.87 2jc3D1 LEU 82 HG 0.02 0.07 -0.21 -0.04 1.64 1.48 2jc3D1 LEU 82 HD13 0.02 -0.04 0.07 -0.04 0.93 0.94 2jc3D1 LEU 82 HD23 -0.00 -0.04 -0.06 -0.04 0.89 0.74 2jc3D1 LYS 83 H 0.09 0.64 -0.12 -0.55 8.42 8.47 2jc3D1 LYS 83 HA 0.05 0.19 0.88 -0.75 4.32 4.68 2jc3D1 LYS 83 HB2 0.27 0.06 0.01 -0.04 1.87 2.16 2jc3D1 LYS 83 HB3 0.25 -0.04 0.07 -0.04 1.79 2.03 2jc3D1 LYS 83 HG2 0.07 0.01 -0.04 -0.04 1.46 1.45 2jc3D1 LYS 83 HG3 0.06 -0.06 -0.08 -0.04 1.46 1.34 2jc3D1 LYS 83 HD2 0.04 -0.04 -0.06 -0.04 1.69 1.58 2jc3D1 LYS 83 HD3 0.15 0.01 -0.08 -0.04 1.68 1.73 2jc3D1 LYS 83 HE2 0.02 -0.05 -0.03 -0.04 2.99 2.89 2jc3D1 LYS 83 HE3 0.02 -0.03 -0.03 -0.04 2.99 2.91 2jc3D1 GLY 84 H 0.05 0.39 -0.20 -0.55 8.43 8.13 2jc3D1 GLY 84 HA2 -0.03 0.05 0.31 -0.51 4.01 3.82 2jc3D1 GLY 84 HA3 -0.12 0.06 0.62 -0.51 4.01 4.05 2jc3D1 TYR 85 H 0.16 0.58 0.23 -0.55 8.29 8.72 2jc3D1 TYR 85 HA 0.00 0.06 0.92 -0.75 4.56 4.79 2jc3D1 TYR 85 HB2 -0.01 -0.10 -0.03 -0.04 3.06 2.88 2jc3D1 TYR 85 HB3 -0.00 0.07 -0.08 -0.04 2.98 2.92 2jc3D1 TYR 85 HD2 -0.00 0.04 -0.22 -0.04 7.15 6.93 2jc3D1 TYR 85 HE2 -0.00 -0.01 -0.31 -0.04 6.85 6.49 2jc3D1 ARG 86 H 0.13 0.67 0.18 -0.55 8.46 8.88 2jc3D1 ARG 86 HA 0.06 0.15 0.71 -0.75 4.34 4.50 2jc3D1 ARG 86 HB2 0.05 -0.02 0.12 -0.04 1.90 2.01 2jc3D1 ARG 86 HB3 0.04 -0.03 -0.02 -0.04 1.80 1.75 2jc3D1 ARG 86 HG2 0.02 0.01 -0.04 -0.04 1.67 1.62 2jc3D1 ARG 86 HG3 0.02 0.09 -0.08 -0.04 1.67 1.66 2jc3D1 ARG 86 HD2 0.01 -0.01 -0.00 -0.04 3.22 3.18 2jc3D1 ARG 86 HD3 0.02 0.03 -0.02 -0.04 3.22 3.21 2jc3D1 MET 87 H 0.05 0.25 0.11 -0.55 8.47 8.34 2jc3D1 MET 87 HA 0.03 0.17 0.90 -0.75 4.52 4.87 2jc3D1 MET 87 HB2 0.03 0.06 -0.12 -0.04 2.15 2.09 2jc3D1 MET 87 HB3 0.04 -0.05 0.05 -0.04 2.03 2.03 2jc3D1 MET 87 HG2 0.00 -0.08 -0.32 -0.04 2.63 2.19 2jc3D1 MET 87 HG3 0.01 0.02 -0.40 -0.04 2.56 2.14 2jc3D1 MET 87 HE3 -0.01 0.01 -0.36 -0.04 2.10 1.70 2jc3D1 LYS 88 H 0.02 0.78 0.34 -0.55 8.42 9.01 2jc3D1 LYS 88 HA 0.02 0.31 1.06 -0.75 4.32 4.97 2jc3D1 LYS 88 HB2 0.02 0.03 0.14 -0.04 1.87 2.01 2jc3D1 LYS 88 HB3 0.02 -0.08 -0.05 -0.04 1.79 1.65 2jc3D1 LYS 88 HG2 0.02 0.01 -0.08 -0.04 1.46 1.37 2jc3D1 LYS 88 HG3 0.03 0.03 -0.23 -0.04 1.46 1.24 2jc3D1 LYS 88 HD2 0.02 0.03 -0.11 -0.04 1.69 1.58 2jc3D1 LYS 88 HD3 0.02 -0.06 -0.09 -0.04 1.68 1.50 2jc3D1 LYS 88 HE2 0.02 -0.02 -0.08 -0.04 2.99 2.87 2jc3D1 LYS 88 HE3 0.02 0.06 -0.07 -0.04 2.99 2.96 2jc3D1 LEU 89 H 0.02 0.72 0.31 -0.55 8.37 8.88 2jc3D1 LEU 89 HA 0.02 0.31 1.12 -0.75 4.35 5.04 2jc3D1 LEU 89 HB2 0.02 -0.01 0.07 -0.04 1.64 1.68 2jc3D1 LEU 89 HB3 0.02 0.04 0.02 -0.04 1.64 1.67 2jc3D1 LEU 89 HG 0.02 0.02 -0.43 -0.04 1.64 1.21 2jc3D1 LEU 89 HD13 0.02 -0.01 -0.16 -0.04 0.93 0.74 2jc3D1 LEU 89 HD23 0.00 0.00 -0.17 -0.04 0.89 0.68 2jc3D1 LEU 90 H 0.02 0.38 0.36 -0.55 8.37 8.59 2jc3D1 LEU 90 HA 0.02 0.37 0.97 -0.75 4.35 4.95 2jc3D1 LEU 90 HB2 0.03 -0.10 0.04 -0.04 1.64 1.57 2jc3D1 LEU 90 HB3 0.02 -0.06 -0.08 -0.04 1.64 1.48 2jc3D1 LEU 90 HG 0.02 0.05 -0.16 -0.04 1.64 1.52 2jc3D1 LEU 90 HD13 0.02 -0.04 -0.31 -0.04 0.93 0.56 2jc3D1 LEU 90 HD23 0.02 0.01 -0.24 -0.04 0.89 0.64 2jc3D1 MET 91 H 0.02 0.62 0.35 -0.55 8.47 8.91 2jc3D1 MET 91 HA 0.02 -0.00 0.50 -0.75 4.52 4.28 2jc3D1 MET 91 HB2 0.02 -0.06 0.00 -0.04 2.15 2.07 2jc3D1 MET 91 HB3 0.02 0.14 -0.34 -0.04 2.03 1.81 2jc3D1 MET 91 HG2 0.02 0.07 -0.09 -0.04 2.63 2.59 2jc3D1 MET 91 HG3 0.01 0.12 -0.26 -0.04 2.56 2.39 2jc3D1 MET 91 HE3 0.02 0.10 -0.14 -0.04 2.10 2.04 2jc3D1 PRO 92 HA 0.01 0.17 0.34 -0.51 4.44 4.45 2jc3D1 PRO 92 HB2 0.00 -0.05 -0.08 -0.04 2.28 2.11 2jc3D1 PRO 92 HB3 0.01 0.09 -0.08 -0.04 2.02 1.99 2jc3D1 PRO 92 HG2 0.01 0.04 0.02 -0.04 2.03 2.06 2jc3D1 PRO 92 HG3 0.01 -0.04 -0.03 -0.04 2.03 1.92 2jc3D1 PRO 92 HD2 0.02 0.11 0.12 -0.04 3.68 3.88 2jc3D1 PRO 92 HD3 0.02 0.14 -0.26 -0.04 3.65 3.51 2jc3D1 ASP 93 H 0.01 0.35 0.15 -0.55 8.40 8.36 2jc3D1 ASP 93 HA 0.01 0.16 0.38 -0.75 4.63 4.42 2jc3D1 ASP 93 HB2 0.00 0.05 0.17 -0.04 2.71 2.90 2jc3D1 ASP 93 HB3 0.01 0.09 0.10 -0.04 2.70 2.85 2jc3D1 ASN 94 H 0.00 0.04 -0.67 -0.55 8.53 7.36 2jc3D1 ASN 94 HA 0.00 0.24 0.70 -0.75 4.76 4.95 2jc3D1 ASN 94 HB2 -0.00 0.04 0.15 -0.04 2.88 3.02 2jc3D1 ASN 94 HB3 -0.00 -0.04 0.01 -0.04 2.79 2.72 2jc3D1 ASN 94 HD21 -0.00 -0.05 -0.12 -0.04 7.03 6.82 2jc3D1 ASN 94 HD22 -0.00 0.07 -0.57 -0.04 7.74 7.20 2jc3D1 MET 95 H 0.00 0.22 -0.28 -0.55 8.47 7.86 2jc3D1 MET 95 HA -0.00 -0.01 0.57 -0.75 4.52 4.33 2jc3D1 MET 95 HB2 0.00 0.12 0.07 -0.04 2.15 2.31 2jc3D1 MET 95 HB3 0.00 0.09 -0.06 -0.04 2.03 2.02 2jc3D1 MET 95 HG2 0.00 0.03 -0.04 -0.04 2.63 2.58 2jc3D1 MET 95 HG3 -0.00 -0.07 0.02 -0.04 2.56 2.47 2jc3D1 MET 95 HE3 -0.00 0.01 -0.08 -0.04 2.10 1.99 2jc3D1 SER 96 H -0.01 0.06 0.16 -0.55 8.46 8.13 2jc3D1 SER 96 HA -0.00 0.15 0.28 -0.75 4.49 4.17 2jc3D1 SER 96 HB2 -0.00 0.03 0.18 -0.04 3.95 4.11 2jc3D1 SER 96 HB3 -0.01 0.10 0.17 -0.04 3.93 4.16 2jc3D1 GLN 97 H -0.00 0.16 0.19 -0.55 8.47 8.27 2jc3D1 GLN 97 HA -0.00 0.20 0.48 -0.75 4.36 4.29 2jc3D1 GLN 97 HB2 -0.00 -0.05 0.19 -0.04 2.15 2.24 2jc3D1 GLN 97 HB3 -0.00 0.06 0.03 -0.04 2.02 2.07 2jc3D1 GLN 97 HG2 0.00 -0.03 0.06 -0.04 2.40 2.40 2jc3D1 GLN 97 HG3 0.00 0.05 0.05 -0.04 2.39 2.45 2jc3D1 GLN 97 HE21 0.00 0.03 -0.00 -0.04 6.97 6.96 2jc3D1 GLN 97 HE22 0.00 0.01 0.01 -0.04 7.69 7.66 2jc3D1 GLU 98 H -0.00 0.11 0.04 -0.55 8.60 8.20 2jc3D1 GLU 98 HA -0.01 0.13 0.34 -0.75 4.29 4.01 2jc3D1 GLU 98 HB2 -0.01 -0.04 0.08 -0.04 2.09 2.08 2jc3D1 GLU 98 HB3 -0.01 0.05 -0.02 -0.04 1.99 1.97 2jc3D1 GLU 98 HG2 -0.00 0.06 0.03 -0.04 2.34 2.39 2jc3D1 GLU 98 HG3 -0.00 -0.03 0.06 -0.04 2.34 2.32 2jc3D1 ARG 99 H -0.01 0.01 -0.54 -0.55 8.46 7.36 2jc3D1 ARG 99 HA -0.02 0.06 0.35 -0.75 4.34 3.98 2jc3D1 ARG 99 HB2 -0.02 -0.09 0.03 -0.04 1.90 1.78 2jc3D1 ARG 99 HB3 -0.01 0.17 -0.07 -0.04 1.80 1.85 2jc3D1 ARG 99 HG2 -0.01 0.13 -0.05 -0.04 1.67 1.70 2jc3D1 ARG 99 HG3 -0.03 -0.03 0.08 -0.04 1.67 1.64 2jc3D1 ARG 99 HD2 -0.03 -0.02 0.03 -0.04 3.22 3.16 2jc3D1 ARG 99 HD3 -0.01 -0.07 0.04 -0.04 3.22 3.13 2jc3D1 ARG 100 H -0.00 0.42 -0.26 -0.55 8.46 8.07 2jc3D1 ARG 100 HA 0.01 0.04 0.50 -0.75 4.34 4.14 2jc3D1 ARG 100 HB2 0.01 -0.02 0.04 -0.04 1.90 1.89 2jc3D1 ARG 100 HB3 0.01 -0.01 0.02 -0.04 1.80 1.77 2jc3D1 ARG 100 HG2 0.00 0.24 0.25 -0.04 1.67 2.12 2jc3D1 ARG 100 HG3 0.00 0.04 0.02 -0.04 1.67 1.69 2jc3D1 ARG 100 HD2 0.00 -0.06 -0.00 -0.04 3.22 3.12 2jc3D1 ARG 100 HD3 0.01 -0.03 -0.03 -0.04 3.22 3.12 2jc3D1 ALA 101 H -0.00 0.43 -0.27 -0.55 8.40 8.01 2jc3D1 ALA 101 HA -0.00 0.05 0.40 -0.75 4.34 4.03 2jc3D1 ALA 101 HB3 -0.01 0.03 0.05 -0.04 1.41 1.44 2jc3D1 ALA 102 H 0.00 0.43 -0.26 -0.55 8.40 8.03 2jc3D1 ALA 102 HA -0.01 0.05 0.34 -0.75 4.34 3.97 2jc3D1 ALA 102 HB3 0.02 0.02 0.06 -0.04 1.41 1.47 2jc3D1 MET 103 H 0.04 0.22 -0.39 -0.55 8.47 7.79 2jc3D1 MET 103 HA 0.17 0.08 0.55 -0.75 4.52 4.57 2jc3D1 MET 103 HB2 0.04 0.10 0.04 -0.04 2.15 2.30 2jc3D1 MET 103 HB3 0.06 0.00 -0.13 -0.04 2.03 1.92 2jc3D1 MET 103 HG2 0.05 -0.09 -0.49 -0.04 2.63 2.06 2jc3D1 MET 103 HG3 0.04 0.03 -0.14 -0.04 2.56 2.45 2jc3D1 MET 103 HE3 0.01 0.08 -0.02 -0.04 2.10 2.13 2jc3D1 ARG 104 H 0.03 0.65 0.04 -0.55 8.46 8.63 2jc3D1 ARG 104 HA 0.04 0.14 0.39 -0.75 4.34 4.15 2jc3D1 ARG 104 HB2 0.01 0.06 0.12 -0.04 1.90 2.05 2jc3D1 ARG 104 HB3 0.00 -0.01 0.09 -0.04 1.80 1.84 2jc3D1 ARG 104 HG2 0.01 -0.00 -0.01 -0.04 1.67 1.62 2jc3D1 ARG 104 HG3 0.02 0.12 0.09 -0.04 1.67 1.85 2jc3D1 ARG 104 HD2 0.01 -0.00 -0.00 -0.04 3.22 3.18 2jc3D1 ARG 104 HD3 0.01 -0.04 -0.00 -0.04 3.22 3.15 2jc3D1 ALA 105 H -0.03 0.54 -0.33 -0.55 8.40 8.03 2jc3D1 ALA 105 HA -0.08 0.00 0.30 -0.75 4.34 3.82 2jc3D1 ALA 105 HB3 -0.22 0.02 0.03 -0.04 1.41 1.20 2jc3D1 TYR 106 H 0.08 0.33 -0.42 -0.55 8.29 7.74 2jc3D1 TYR 106 HA 0.01 0.11 0.61 -0.75 4.56 4.54 2jc3D1 TYR 106 HB2 0.01 0.03 -0.01 -0.04 3.06 3.05 2jc3D1 TYR 106 HB3 0.02 0.07 -0.06 -0.04 2.98 2.97 2jc3D1 TYR 106 HD2 0.01 0.08 0.05 -0.04 7.15 7.25 2jc3D1 TYR 106 HE2 0.01 -0.02 -0.01 -0.04 6.85 6.79 2jc3D1 GLY 107 H 0.06 0.70 -0.24 -0.55 8.43 8.41 2jc3D1 GLY 107 HA2 0.04 0.01 0.30 -0.51 4.01 3.85 2jc3D1 GLY 107 HA3 0.06 0.13 0.71 -0.51 4.01 4.40 2jc3D1 ALA 108 H 0.09 0.12 -0.08 -0.55 8.40 7.99 2jc3D1 ALA 108 HA 0.05 0.10 0.58 -0.75 4.34 4.32 2jc3D1 ALA 108 HB3 0.06 -0.03 -0.11 -0.04 1.41 1.29 2jc3D1 GLU 109 H 0.03 0.63 0.36 -0.55 8.60 9.07 2jc3D1 GLU 109 HA 0.02 0.10 0.76 -0.75 4.29 4.42 2jc3D1 GLU 109 HB2 0.02 0.03 0.18 -0.04 2.09 2.28 2jc3D1 GLU 109 HB3 0.02 -0.03 -0.04 -0.04 1.99 1.90 2jc3D1 GLU 109 HG2 0.02 -0.01 0.00 -0.04 2.34 2.31 2jc3D1 GLU 109 HG3 0.03 0.10 -0.01 -0.04 2.34 2.41 2jc3D1 LEU 110 H 0.02 0.19 0.15 -0.55 8.37 8.19 2jc3D1 LEU 110 HA 0.02 0.25 1.04 -0.75 4.35 4.90 2jc3D1 LEU 110 HB2 0.01 -0.03 0.06 -0.04 1.64 1.64 2jc3D1 LEU 110 HB3 0.02 0.01 -0.00 -0.04 1.64 1.63 2jc3D1 LEU 110 HG 0.02 0.08 -0.03 -0.04 1.64 1.67 2jc3D1 LEU 110 HD13 0.02 0.01 -0.00 -0.04 0.93 0.91 2jc3D1 LEU 110 HD23 0.03 -0.01 -0.34 -0.04 0.89 0.52 2jc3D1 ILE 111 H 0.02 0.61 0.27 -0.55 8.25 8.60 2jc3D1 ILE 111 HA 0.01 0.16 0.84 -0.75 4.18 4.44 2jc3D1 ILE 111 HB 0.02 -0.05 -0.02 -0.04 1.89 1.79 2jc3D1 ILE 111 HG12 0.02 0.01 -0.11 -0.04 1.49 1.36 2jc3D1 ILE 111 HG13 0.01 0.05 -0.07 -0.04 1.21 1.16 2jc3D1 ILE 111 HG23 0.01 -0.02 -0.26 -0.04 0.93 0.62 2jc3D1 ILE 111 HD13 0.02 -0.03 -0.38 -0.04 0.88 0.45 2jc3D1 LEU 112 H 0.01 0.19 0.14 -0.55 8.37 8.16 2jc3D1 LEU 112 HA 0.01 0.39 1.16 -0.75 4.35 5.16 2jc3D1 LEU 112 HB2 0.01 -0.03 0.07 -0.04 1.64 1.64 2jc3D1 LEU 112 HB3 0.01 -0.03 0.02 -0.04 1.64 1.60 2jc3D1 LEU 112 HG 0.01 0.02 -0.15 -0.04 1.64 1.49 2jc3D1 LEU 112 HD13 0.01 -0.01 -0.02 -0.04 0.93 0.87 2jc3D1 LEU 112 HD23 0.01 0.03 -0.36 -0.04 0.89 0.54 2jc3D1 VAL 113 H 0.01 0.43 0.18 -0.55 8.24 8.31 2jc3D1 VAL 113 HA 0.01 0.20 0.71 -0.75 4.13 4.30 2jc3D1 VAL 113 HB 0.01 -0.07 0.01 -0.04 2.12 2.03 2jc3D1 VAL 113 HG13 0.02 0.03 -0.26 -0.04 0.97 0.71 2jc3D1 VAL 113 HG23 0.01 0.04 -0.43 -0.04 0.95 0.53 2jc3D1 THR 114 H 0.01 0.14 0.12 -0.55 8.28 8.00 2jc3D1 THR 114 HA 0.00 0.20 0.58 -0.75 4.39 4.42 2jc3D1 THR 114 HB 0.00 0.01 0.16 -0.04 4.32 4.45 2jc3D1 THR 114 HG23 0.00 0.07 0.05 -0.04 1.22 1.30 2jc3D1 LYS 115 H 0.00 0.27 0.18 -0.55 8.42 8.32 2jc3D1 LYS 115 HA 0.00 -0.01 0.38 -0.75 4.32 3.93 2jc3D1 LYS 115 HB2 -0.00 0.00 0.08 -0.04 1.87 1.92 2jc3D1 LYS 115 HB3 -0.00 0.08 0.01 -0.04 1.79 1.84 2jc3D1 LYS 115 HG2 -0.00 -0.03 0.01 -0.04 1.46 1.40 2jc3D1 LYS 115 HG3 0.00 -0.03 0.06 -0.04 1.46 1.45 2jc3D1 LYS 115 HD2 -0.00 0.01 0.02 -0.04 1.69 1.68 2jc3D1 LYS 115 HD3 -0.00 0.04 0.00 -0.04 1.68 1.68 2jc3D1 LYS 115 HE2 -0.00 0.05 -0.01 -0.04 2.99 2.99 2jc3D1 LYS 115 HE3 -0.00 0.00 -0.03 -0.04 2.99 2.92 2jc3D1 GLU 116 H -0.00 0.03 -0.26 -0.55 8.60 7.82 2jc3D1 GLU 116 HA -0.00 0.15 0.41 -0.75 4.29 4.09 2jc3D1 GLU 116 HB2 -0.00 0.02 0.07 -0.04 2.09 2.14 2jc3D1 GLU 116 HB3 0.00 -0.08 0.06 -0.04 1.99 1.93 2jc3D1 GLU 116 HG2 -0.00 0.03 -0.23 -0.04 2.34 2.10 2jc3D1 GLU 116 HG3 -0.00 0.03 0.00 -0.04 2.34 2.33 2jc3D1 GLN 117 H 0.00 -0.03 -0.11 -0.55 8.47 7.79 2jc3D1 GLN 117 HA 0.00 0.08 0.38 -0.75 4.36 4.07 2jc3D1 GLN 117 HB2 0.01 -0.02 0.10 -0.04 2.15 2.20 2jc3D1 GLN 117 HB3 0.01 -0.05 0.03 -0.04 2.02 1.96 2jc3D1 GLN 117 HG2 0.01 0.08 0.07 -0.04 2.40 2.52 2jc3D1 GLN 117 HG3 0.00 -0.03 0.09 -0.04 2.39 2.41 2jc3D1 GLN 117 HE21 0.01 0.07 0.02 -0.04 6.97 7.03 2jc3D1 GLN 117 HE22 0.01 0.05 0.02 -0.04 7.69 7.72 2jc3D1 GLY 118 H 0.00 0.31 -0.71 -0.55 8.43 7.49 2jc3D1 GLY 118 HA2 0.00 0.07 0.28 -0.51 4.01 3.85 2jc3D1 GLY 118 HA3 -0.00 0.09 0.30 -0.51 4.01 3.89 2jc3D1 MET 119 H 0.00 0.21 0.16 -0.55 8.47 8.29 2jc3D1 MET 119 HA 0.03 0.05 0.38 -0.75 4.52 4.22 2jc3D1 MET 119 HB2 0.00 0.04 0.15 -0.04 2.15 2.29 2jc3D1 MET 119 HB3 0.03 0.04 -0.00 -0.04 2.03 2.06 2jc3D1 MET 119 HG2 0.03 -0.01 0.04 -0.04 2.63 2.65 2jc3D1 MET 119 HG3 0.01 -0.00 0.09 -0.04 2.56 2.61 2jc3D1 MET 119 HE3 0.05 -0.00 -0.01 -0.04 2.10 2.10 2jc3D1 GLU 120 H 0.01 0.15 -0.13 -0.55 8.60 8.08 2jc3D1 GLU 120 HA 0.03 0.06 0.51 -0.75 4.29 4.13 2jc3D1 GLU 120 HB2 -0.00 -0.02 0.11 -0.04 2.09 2.14 2jc3D1 GLU 120 HB3 0.00 0.12 0.04 -0.04 1.99 2.12 2jc3D1 GLU 120 HG2 0.00 0.05 0.02 -0.04 2.34 2.37 2jc3D1 GLU 120 HG3 0.01 0.02 -0.02 -0.04 2.34 2.32 2jc3D1 GLY 121 H 0.01 0.62 -0.10 -0.55 8.43 8.41 2jc3D1 GLY 121 HA2 0.01 0.03 0.43 -0.51 4.01 3.98 2jc3D1 GLY 121 HA3 0.01 0.03 0.25 -0.51 4.01 3.79 2jc3D1 ALA 122 H 0.02 0.52 -0.32 -0.55 8.40 8.08 2jc3D1 ALA 122 HA 0.02 0.02 0.21 -0.75 4.34 3.84 2jc3D1 ALA 122 HB3 0.03 0.03 -0.15 -0.04 1.41 1.28 2jc3D1 ARG 123 H 0.05 0.51 -0.19 -0.55 8.46 8.27 2jc3D1 ARG 123 HA 0.07 -0.07 0.44 -0.75 4.34 4.03 2jc3D1 ARG 123 HB2 0.05 0.17 0.20 -0.04 1.90 2.29 2jc3D1 ARG 123 HB3 0.07 -0.03 0.04 -0.04 1.80 1.85 2jc3D1 ARG 123 HG2 0.09 0.15 0.11 -0.04 1.67 1.98 2jc3D1 ARG 123 HG3 0.08 -0.02 0.04 -0.04 1.67 1.73 2jc3D1 ARG 123 HD2 0.14 -0.08 0.12 -0.04 3.22 3.36 2jc3D1 ARG 123 HD3 0.26 -0.02 0.06 -0.04 3.22 3.48 2jc3D1 ASP 124 H 0.03 0.56 -0.20 -0.55 8.40 8.25 2jc3D1 ASP 124 HA 0.03 0.02 0.46 -0.75 4.63 4.38 2jc3D1 ASP 124 HB2 0.02 0.12 0.25 -0.04 2.71 3.06 2jc3D1 ASP 124 HB3 0.02 -0.03 0.03 -0.04 2.70 2.67 2jc3D1 LEU 125 H 0.02 0.92 0.07 -0.55 8.37 8.84 2jc3D1 LEU 125 HA 0.02 0.02 0.38 -0.75 4.35 4.01 2jc3D1 LEU 125 HB2 0.02 0.01 0.02 -0.04 1.64 1.65 2jc3D1 LEU 125 HB3 0.02 -0.01 -0.00 -0.04 1.64 1.60 2jc3D1 LEU 125 HG 0.02 0.08 0.06 -0.04 1.64 1.76 2jc3D1 LEU 125 HD13 0.01 -0.03 -0.13 -0.04 0.93 0.74 2jc3D1 LEU 125 HD23 0.01 -0.00 -0.01 -0.04 0.89 0.85 2jc3D1 ALA 126 H 0.03 0.46 -0.48 -0.55 8.40 7.87 2jc3D1 ALA 126 HA 0.02 0.06 0.45 -0.75 4.34 4.12 2jc3D1 ALA 126 HB3 0.03 0.00 0.00 -0.04 1.41 1.41 2jc3D1 LEU 127 H 0.03 0.52 -0.01 -0.55 8.37 8.36 2jc3D1 LEU 127 HA 0.03 0.00 0.43 -0.75 4.35 4.05 2jc3D1 LEU 127 HB2 0.03 -0.00 0.18 -0.04 1.64 1.81 2jc3D1 LEU 127 HB3 0.03 0.12 0.23 -0.04 1.64 1.98 2jc3D1 LEU 127 HG 0.02 0.01 -0.13 -0.04 1.64 1.49 2jc3D1 LEU 127 HD13 0.02 -0.01 0.07 -0.04 0.93 0.97 2jc3D1 LEU 127 HD23 0.03 -0.01 0.01 -0.04 0.89 0.87 2jc3D1 ALA 128 H 0.02 0.68 -0.12 -0.55 8.40 8.43 2jc3D1 ALA 128 HA 0.01 0.02 0.38 -0.75 4.34 4.01 2jc3D1 ALA 128 HB3 0.01 0.03 0.04 -0.04 1.41 1.46 2jc3D1 MET 129 H 0.02 0.46 -0.19 -0.55 8.47 8.22 2jc3D1 MET 129 HA 0.01 0.01 0.34 -0.75 4.52 4.13 2jc3D1 MET 129 HB2 0.02 0.11 0.07 -0.04 2.15 2.31 2jc3D1 MET 129 HB3 0.02 -0.02 -0.09 -0.04 2.03 1.89 2jc3D1 MET 129 HG2 0.01 -0.04 0.01 -0.04 2.63 2.58 2jc3D1 MET 129 HG3 0.02 0.26 0.13 -0.04 2.56 2.93 2jc3D1 MET 129 HE3 0.02 0.01 -0.12 -0.04 2.10 1.96 2jc3D1 SER 130 H 0.02 0.43 -0.48 -0.55 8.46 7.88 2jc3D1 SER 130 HA 0.01 0.10 0.42 -0.75 4.49 4.27 2jc3D1 SER 130 HB2 0.02 -0.01 0.14 -0.04 3.95 4.06 2jc3D1 SER 130 HB3 0.02 0.18 0.20 -0.04 3.93 4.28 2jc3D1 GLU 131 H 0.01 0.45 -0.08 -0.55 8.60 8.44 2jc3D1 GLU 131 HA 0.01 0.01 0.42 -0.75 4.29 3.97 2jc3D1 GLU 131 HB2 0.01 0.16 0.25 -0.04 2.09 2.46 2jc3D1 GLU 131 HB3 0.01 -0.06 0.04 -0.04 1.99 1.93 2jc3D1 GLU 131 HG2 0.01 0.27 0.03 -0.04 2.34 2.62 2jc3D1 GLU 131 HG3 0.01 -0.10 0.00 -0.04 2.34 2.22 2jc3D1 ARG 132 H 0.01 0.54 -0.04 -0.55 8.46 8.42 2jc3D1 ARG 132 HA 0.01 0.02 0.41 -0.75 4.34 4.02 2jc3D1 ARG 132 HB2 0.01 0.06 0.06 -0.04 1.90 1.99 2jc3D1 ARG 132 HB3 0.01 -0.03 0.13 -0.04 1.80 1.87 2jc3D1 ARG 132 HG2 0.01 -0.04 0.01 -0.04 1.67 1.61 2jc3D1 ARG 132 HG3 0.01 0.18 -0.02 -0.04 1.67 1.80 2jc3D1 ARG 132 HD2 0.01 -0.00 -0.00 -0.04 3.22 3.18 2jc3D1 ARG 132 HD3 0.01 -0.06 -0.05 -0.04 3.22 3.08 2jc3D1 GLY 133 H 0.01 0.33 -1.10 -0.55 8.43 7.12 2jc3D1 GLY 133 HA2 0.01 0.06 0.32 -0.51 4.01 3.90 2jc3D1 GLY 133 HA3 0.01 0.01 0.47 -0.51 4.01 3.99 2jc3D1 GLU 134 H 0.01 0.53 -0.07 -0.55 8.60 8.52 2jc3D1 GLU 134 HA 0.02 0.15 0.57 -0.75 4.29 4.27 2jc3D1 GLU 134 HB2 0.02 -0.02 -0.08 -0.04 2.09 1.97 2jc3D1 GLU 134 HB3 0.02 -0.08 0.04 -0.04 1.99 1.93 2jc3D1 GLU 134 HG2 0.01 0.03 -0.11 -0.04 2.34 2.23 2jc3D1 GLU 134 HG3 0.01 0.05 -0.17 -0.04 2.34 2.19 2jc3D1 GLY 135 H 0.02 0.19 -0.17 -0.55 8.43 7.92 2jc3D1 GLY 135 HA2 0.03 0.06 0.32 -0.51 4.01 3.91 2jc3D1 GLY 135 HA3 0.02 0.07 0.32 -0.51 4.01 3.91 2jc3D1 LYS 136 H 0.02 0.57 0.29 -0.55 8.42 8.75 2jc3D1 LYS 136 HA 0.01 0.08 0.60 -0.75 4.32 4.24 2jc3D1 LYS 136 HB2 0.01 0.08 0.14 -0.04 1.87 2.06 2jc3D1 LYS 136 HB3 -0.02 -0.11 0.05 -0.04 1.79 1.67 2jc3D1 LYS 136 HG2 0.00 0.02 0.03 -0.04 1.46 1.47 2jc3D1 LYS 136 HG3 -0.01 0.03 -0.08 -0.04 1.46 1.36 2jc3D1 LYS 136 HD2 -0.03 -0.13 -0.27 -0.04 1.69 1.22 2jc3D1 LYS 136 HD3 -0.01 0.14 -0.03 -0.04 1.68 1.74 2jc3D1 LYS 136 HE2 -0.01 -0.02 -0.03 -0.04 2.99 2.88 2jc3D1 LYS 136 HE3 -0.02 -0.05 0.00 -0.04 2.99 2.89 2jc3D1 LEU 137 H 0.01 0.19 0.23 -0.55 8.37 8.25 2jc3D1 LEU 137 HA 0.01 0.17 0.63 -0.75 4.35 4.41 2jc3D1 LEU 137 HB2 0.02 0.10 0.07 -0.04 1.64 1.78 2jc3D1 LEU 137 HB3 0.01 0.04 0.10 -0.04 1.64 1.75 2jc3D1 LEU 137 HG 0.02 -0.21 -0.06 -0.04 1.64 1.35 2jc3D1 LEU 137 HD13 0.03 0.03 -0.20 -0.04 0.93 0.74 2jc3D1 LEU 137 HD23 0.03 0.01 -0.03 -0.04 0.89 0.86 2jc3D1 LEU 138 H -0.01 0.28 0.32 -0.55 8.37 8.41 2jc3D1 LEU 138 HA -0.02 0.27 0.74 -0.75 4.35 4.58 2jc3D1 LEU 138 HB2 -0.03 -0.11 0.11 -0.04 1.64 1.57 2jc3D1 LEU 138 HB3 -0.04 -0.07 -0.07 -0.04 1.64 1.42 2jc3D1 LEU 138 HG -0.04 0.10 -0.25 -0.04 1.64 1.41 2jc3D1 LEU 138 HD13 -0.06 0.00 -0.12 -0.04 0.93 0.71 2jc3D1 LEU 138 HD23 -0.07 0.01 -0.15 -0.04 0.89 0.64 2jc3D1 ASP 139 H 0.00 0.03 0.12 -0.55 8.40 8.00 2jc3D1 ASP 139 HA 0.04 -0.05 0.41 -0.75 4.63 4.28 2jc3D1 ASP 139 HB2 0.04 0.08 -0.16 -0.04 2.71 2.63 2jc3D1 ASP 139 HB3 0.03 0.22 0.06 -0.04 2.70 2.96 2jc3D1 GLN 140 H -0.10 0.10 0.06 -0.55 8.47 7.98 2jc3D1 GLN 140 HA -0.09 0.16 0.31 -0.75 4.36 3.99 2jc3D1 GLN 140 HB2 -0.27 -0.04 0.06 -0.04 2.15 1.86 2jc3D1 GLN 140 HB3 -0.17 0.04 0.07 -0.04 2.02 1.92 2jc3D1 GLN 140 HG2 -0.34 -0.02 0.11 -0.04 2.40 2.11 2jc3D1 GLN 140 HG3 -1.31 0.06 -0.09 -0.04 2.39 1.02 2jc3D1 GLN 140 HE21 -0.09 -0.13 0.03 -0.04 6.97 6.74 2jc3D1 GLN 140 HE22 -0.14 0.15 0.06 -0.04 7.69 7.72 2jc3D1 PHE 141 H -0.02 0.04 -0.32 -0.55 8.34 7.49 2jc3D1 PHE 141 HA 0.02 0.14 0.74 -0.75 4.62 4.77 2jc3D1 PHE 141 HB2 0.02 0.03 0.06 -0.04 3.15 3.22 2jc3D1 PHE 141 HB3 -0.07 0.01 0.16 -0.04 3.06 3.12 2jc3D1 PHE 141 HD2 0.09 0.05 0.09 -0.04 7.28 7.47 2jc3D1 PHE 141 HE2 0.30 0.03 -0.06 -0.04 7.38 7.60 2jc3D1 PHE 141 HZ 0.19 -0.03 -0.03 -0.04 7.32 7.41 2jc3D1 ASN 142 H 0.08 0.35 -0.07 -0.55 8.53 8.35 2jc3D1 ASN 142 HA 0.04 0.11 0.88 -0.75 4.76 5.05 2jc3D1 ASN 142 HB2 0.05 0.05 0.02 -0.04 2.88 2.96 2jc3D1 ASN 142 HB3 0.02 0.08 0.11 -0.04 2.79 2.97 2jc3D1 ASN 142 HD21 0.07 0.02 -0.05 -0.04 7.03 7.02 2jc3D1 ASN 142 HD22 0.08 0.02 -0.03 -0.04 7.74 7.77 2jc3D1 ASN 143 H 0.02 0.15 0.07 -0.55 8.53 8.23 2jc3D1 ASN 143 HA 0.01 0.23 0.66 -0.75 4.76 4.90 2jc3D1 ASN 143 HB2 0.00 0.39 0.18 -0.04 2.88 3.40 2jc3D1 ASN 143 HB3 -0.00 -0.20 0.12 -0.04 2.79 2.67 2jc3D1 ASN 143 HD21 -0.01 0.03 0.05 -0.04 7.03 7.05 2jc3D1 ASN 143 HD22 -0.01 0.39 0.13 -0.04 7.74 8.21 2jc3D1 PRO 144 HA 0.02 0.07 0.34 -0.51 4.44 4.36 2jc3D1 PRO 144 HB2 -0.04 0.03 -0.03 -0.04 2.28 2.20 2jc3D1 PRO 144 HB3 -0.04 0.06 0.08 -0.04 2.02 2.07 2jc3D1 PRO 144 HG2 -0.03 0.06 0.09 -0.04 2.03 2.11 2jc3D1 PRO 144 HG3 -0.02 0.10 0.09 -0.04 2.03 2.16 2jc3D1 PRO 144 HD2 -0.01 0.07 0.23 -0.04 3.68 3.93 2jc3D1 PRO 144 HD3 -0.00 0.44 0.47 -0.04 3.65 4.51 2jc3D1 ASP 145 H 0.03 0.14 -0.45 -0.55 8.40 7.56 2jc3D1 ASP 145 HA 0.19 0.12 0.42 -0.75 4.63 4.61 2jc3D1 ASP 145 HB2 0.03 0.00 -0.06 -0.04 2.71 2.64 2jc3D1 ASP 145 HB3 0.08 0.01 -0.25 -0.04 2.70 2.50 2jc3D1 ASN 146 H 0.05 0.56 -0.30 -0.55 8.53 8.29 2jc3D1 ASN 146 HA 0.03 -0.03 0.50 -0.75 4.76 4.50 2jc3D1 ASN 146 HB2 0.02 -0.03 0.13 -0.04 2.88 2.95 2jc3D1 ASN 146 HB3 0.05 0.30 0.18 -0.04 2.79 3.28 2jc3D1 ASN 146 HD21 0.04 -0.33 0.03 -0.04 7.03 6.73 2jc3D1 ASN 146 HD22 -0.01 0.60 0.18 -0.04 7.74 8.47 2jc3D1 PRO 147 HA 0.28 0.10 0.51 -0.51 4.44 4.81 2jc3D1 PRO 147 HB2 0.11 0.10 -0.07 -0.04 2.28 2.37 2jc3D1 PRO 147 HB3 0.12 -0.05 0.11 -0.04 2.02 2.16 2jc3D1 PRO 147 HG2 0.07 0.22 0.07 -0.04 2.03 2.35 2jc3D1 PRO 147 HG3 0.07 0.11 -0.02 -0.04 2.03 2.14 2jc3D1 PRO 147 HD2 0.07 0.24 0.09 -0.04 3.68 4.04 2jc3D1 PRO 147 HD3 0.10 -0.01 0.04 -0.04 3.65 3.74 2jc3D1 TYR 148 H 0.21 0.44 -0.43 -0.55 8.29 7.96 2jc3D1 TYR 148 HA 0.11 0.05 0.34 -0.75 4.56 4.31 2jc3D1 TYR 148 HB2 0.01 0.17 0.06 -0.04 3.06 3.26 2jc3D1 TYR 148 HB3 0.01 0.04 0.05 -0.04 2.98 3.03 2jc3D1 TYR 148 HD2 0.08 -0.03 -0.01 -0.04 7.15 7.15 2jc3D1 TYR 148 HE2 0.12 0.03 -0.05 -0.04 6.85 6.90 2jc3D1 ALA 149 H -0.02 0.46 -0.37 -0.55 8.40 7.93 2jc3D1 ALA 149 HA -0.30 0.11 0.43 -0.75 4.34 3.83 2jc3D1 ALA 149 HB3 -0.28 -0.00 -0.01 -0.04 1.41 1.08 2jc3D1 HIS 150 H -0.07 0.31 -0.18 -0.55 8.41 7.92 2jc3D1 HIS 150 HA -0.04 -0.18 0.54 -0.75 4.63 4.20 2jc3D1 HIS 150 HB2 0.06 0.20 0.17 -0.04 3.26 3.65 2jc3D1 HIS 150 HB3 0.03 -0.01 0.04 -0.04 3.20 3.21 2jc3D1 HIS 150 HD2 0.06 0.18 -0.29 -0.04 6.97 6.87 2jc3D1 HIS 150 HE1 0.04 0.01 -0.00 -0.04 7.75 7.75 2jc3D1 TYR 151 H 0.19 0.45 -0.19 -0.55 8.29 8.19 2jc3D1 TYR 151 HA 0.04 0.23 0.41 -0.75 4.56 4.49 2jc3D1 TYR 151 HB2 0.11 -0.05 0.07 -0.04 3.06 3.15 2jc3D1 TYR 151 HB3 0.12 0.06 0.12 -0.04 2.98 3.24 2jc3D1 TYR 151 HD2 0.21 -0.00 -0.10 -0.04 7.15 7.22 2jc3D1 TYR 151 HE2 0.13 0.05 -0.13 -0.04 6.85 6.86 2jc3D1 THR 152 H -0.17 0.35 -0.27 -0.55 8.28 7.64 2jc3D1 THR 152 HA -0.46 0.21 0.73 -0.75 4.39 4.11 2jc3D1 THR 152 HB -0.24 -0.02 0.06 -0.04 4.32 4.08 2jc3D1 THR 152 HG23 -0.25 0.01 -0.03 -0.04 1.22 0.92 2jc3D1 THR 153 H -0.21 0.23 -0.10 -0.55 8.28 7.66 2jc3D1 THR 153 HA -0.19 0.31 1.10 -0.75 4.39 4.85 2jc3D1 THR 153 HB -0.11 -0.09 0.02 -0.04 4.32 4.10 2jc3D1 THR 153 HG23 -0.15 0.02 -0.14 -0.04 1.22 0.91 2jc3D1 THR 154 H -0.07 0.11 0.17 -0.55 8.28 7.94 2jc3D1 THR 154 HA 0.01 0.00 0.35 -0.75 4.39 3.99 2jc3D1 THR 154 HB 0.16 0.06 0.16 -0.04 4.32 4.66 2jc3D1 THR 154 HG23 0.15 -0.01 -0.06 -0.04 1.22 1.25 2jc3D1 GLY 155 H -0.09 0.67 0.02 -0.55 8.43 8.48 2jc3D1 GLY 155 HA2 -0.07 -0.06 0.41 -0.51 4.01 3.78 2jc3D1 GLY 155 HA3 -0.14 0.18 0.30 -0.51 4.01 3.84 2jc3D1 PRO 156 HA -0.58 0.04 0.36 -0.51 4.44 3.74 2jc3D1 PRO 156 HB2 -0.34 0.09 -0.08 -0.04 2.28 1.91 2jc3D1 PRO 156 HB3 -0.41 -0.01 0.02 -0.04 2.02 1.58 2jc3D1 PRO 156 HG2 -0.66 0.12 -0.15 -0.04 2.03 1.30 2jc3D1 PRO 156 HG3 -1.90 0.03 -0.01 -0.04 2.03 0.11 2jc3D1 PRO 156 HD2 -0.47 -0.13 -0.66 -0.04 3.68 2.37 2jc3D1 PRO 156 HD3 -0.99 0.21 -0.05 -0.04 3.65 2.78 2jc3D1 GLU 157 H -0.14 0.55 -0.35 -0.55 8.60 8.12 2jc3D1 GLU 157 HA -0.03 0.05 0.43 -0.75 4.29 3.99 2jc3D1 GLU 157 HB2 -0.01 0.03 0.12 -0.04 2.09 2.19 2jc3D1 GLU 157 HB3 -0.01 -0.02 -0.02 -0.04 1.99 1.90 2jc3D1 GLU 157 HG2 -0.04 0.00 0.01 -0.04 2.34 2.27 2jc3D1 GLU 157 HG3 -0.08 0.37 0.06 -0.04 2.34 2.65 2jc3D1 ILE 158 H 0.02 0.61 0.00 -0.55 8.25 8.33 2jc3D1 ILE 158 HA 0.03 -0.02 0.33 -0.75 4.18 3.77 2jc3D1 ILE 158 HB 0.08 0.14 0.15 -0.04 1.89 2.22 2jc3D1 ILE 158 HG12 0.13 -0.05 -0.05 -0.04 1.49 1.48 2jc3D1 ILE 158 HG13 0.08 0.08 0.03 -0.04 1.21 1.36 2jc3D1 ILE 158 HG23 0.14 -0.01 -0.18 -0.04 0.93 0.83 2jc3D1 ILE 158 HD13 0.23 -0.04 -0.12 -0.04 0.88 0.91 2jc3D1 TRP 159 H 0.29 0.60 -0.19 -0.55 7.97 8.13 2jc3D1 TRP 159 HA 0.01 -0.02 0.30 -0.75 4.62 4.15 2jc3D1 TRP 159 HB2 0.29 0.04 0.01 -0.04 3.23 3.54 2jc3D1 TRP 159 HB3 0.18 0.11 0.07 -0.04 3.23 3.55 2jc3D1 TRP 159 HD1 0.11 0.01 -0.13 -0.04 7.22 7.17 2jc3D1 TRP 159 HE1 -0.00 -0.01 -0.05 -0.04 10.20 10.09 2jc3D1 TRP 159 HE3 0.01 -0.06 -0.07 -0.04 7.59 7.43 2jc3D1 TRP 159 HZ2 -0.04 -0.05 0.02 -0.04 7.44 7.33 2jc3D1 TRP 159 HZ3 -0.03 0.13 -0.10 -0.04 7.13 7.09 2jc3D1 TRP 159 HH2 -0.04 0.04 0.02 -0.04 7.19 7.17 2jc3D1 ARG 160 H 0.14 0.52 -0.19 -0.55 8.46 8.37 2jc3D1 ARG 160 HA -0.11 0.00 0.47 -0.75 4.34 3.95 2jc3D1 ARG 160 HB2 0.07 0.03 0.14 -0.04 1.90 2.11 2jc3D1 ARG 160 HB3 0.01 0.11 0.21 -0.04 1.80 2.08 2jc3D1 ARG 160 HG2 -0.04 -0.01 -0.15 -0.04 1.67 1.44 2jc3D1 ARG 160 HG3 -0.01 -0.04 0.04 -0.04 1.67 1.62 2jc3D1 ARG 160 HD2 -0.02 -0.01 -0.02 -0.04 3.22 3.13 2jc3D1 ARG 160 HD3 -0.01 -0.04 -0.02 -0.04 3.22 3.11 2jc3D1 GLN 161 H -0.06 0.69 -0.09 -0.55 8.47 8.45 2jc3D1 GLN 161 HA -0.12 0.05 0.46 -0.75 4.36 3.99 2jc3D1 GLN 161 HB2 -0.09 0.02 0.08 -0.04 2.15 2.12 2jc3D1 GLN 161 HB3 -0.12 -0.07 0.01 -0.04 2.02 1.81 2jc3D1 GLN 161 HG2 -0.03 -0.04 0.00 -0.04 2.40 2.29 2jc3D1 GLN 161 HG3 -0.03 0.13 0.05 -0.04 2.39 2.49 2jc3D1 GLN 161 HE21 0.03 0.37 -0.05 -0.04 6.97 7.29 2jc3D1 GLN 161 HE22 0.02 -0.04 -0.06 -0.04 7.69 7.57 2jc3D1 THR 162 H -0.25 0.57 -0.17 -0.55 8.28 7.88 2jc3D1 THR 162 HA -0.56 0.16 0.72 -0.75 4.39 3.97 2jc3D1 THR 162 HB -0.38 -0.07 0.08 -0.04 4.32 3.91 2jc3D1 THR 162 HG23 -0.38 0.02 -0.08 -0.04 1.22 0.74 2jc3D1 SER 163 H -0.31 0.35 -0.64 -0.55 8.46 7.32 2jc3D1 SER 163 HA -0.32 0.06 0.34 -0.75 4.49 3.81 2jc3D1 SER 163 HB2 -0.23 0.09 -0.22 -0.04 3.95 3.55 2jc3D1 SER 163 HB3 -0.20 -0.05 0.22 -0.04 3.93 3.87 2jc3D1 GLY 164 H -0.98 0.53 -0.12 -0.55 8.43 7.32 2jc3D1 GLY 164 HA2 -2.60 -0.03 0.28 -0.51 4.01 1.15 2jc3D1 GLY 164 HA3 -1.09 0.02 0.32 -0.51 4.01 2.76 2jc3D1 ARG 165 H -0.39 0.63 -0.54 -0.55 8.46 7.61 2jc3D1 ARG 165 HA -0.14 0.11 0.49 -0.75 4.34 4.05 2jc3D1 ARG 165 HB2 -0.20 -0.03 0.04 -0.04 1.90 1.67 2jc3D1 ARG 165 HB3 -0.07 -0.08 0.08 -0.04 1.80 1.69 2jc3D1 ARG 165 HG2 -0.11 -0.08 0.02 -0.04 1.67 1.46 2jc3D1 ARG 165 HG3 -0.21 0.27 0.04 -0.04 1.67 1.73 2jc3D1 ARG 165 HD2 -0.09 -0.07 0.00 -0.04 3.22 3.02 2jc3D1 ARG 165 HD3 -0.17 0.02 -0.01 -0.04 3.22 3.03 2jc3D1 ILE 166 H -0.21 -0.05 -0.29 -0.55 8.25 7.16 2jc3D1 ILE 166 HA 0.03 0.06 0.37 -0.75 4.18 3.89 2jc3D1 ILE 166 HB 0.02 -0.06 -0.02 -0.04 1.89 1.79 2jc3D1 ILE 166 HG12 0.18 -0.02 -0.46 -0.04 1.49 1.16 2jc3D1 ILE 166 HG13 0.17 0.12 0.13 -0.04 1.21 1.59 2jc3D1 ILE 166 HG23 0.21 -0.01 -0.18 -0.04 0.93 0.91 2jc3D1 ILE 166 HD13 0.27 -0.04 -0.17 -0.04 0.88 0.90 2jc3D1 THR 167 H 0.16 0.42 0.44 -0.55 8.28 8.74 2jc3D1 THR 167 HA 0.05 0.37 1.06 -0.75 4.39 5.11 2jc3D1 THR 167 HB 0.03 -0.01 0.13 -0.04 4.32 4.42 2jc3D1 THR 167 HG23 0.08 0.09 0.01 -0.04 1.22 1.36 2jc3D1 HIS 168 H 0.25 0.30 0.30 -0.55 8.41 8.72 2jc3D1 HIS 168 HA 0.13 0.31 0.93 -0.75 4.63 5.25 2jc3D1 HIS 168 HB2 0.09 -0.11 -0.01 -0.04 3.26 3.19 2jc3D1 HIS 168 HB3 0.08 -0.01 -0.03 -0.04 3.20 3.20 2jc3D1 HIS 168 HD2 0.06 -0.05 -0.07 -0.04 6.97 6.86 2jc3D1 HIS 168 HE1 0.05 0.07 -0.09 -0.04 7.75 7.74 2jc3D1 PHE 169 H 0.28 0.68 0.36 -0.55 8.34 9.10 2jc3D1 PHE 169 HA 0.12 0.23 1.05 -0.75 4.62 5.26 2jc3D1 PHE 169 HB2 0.11 0.07 -0.12 -0.04 3.15 3.17 2jc3D1 PHE 169 HB3 0.09 -0.03 0.11 -0.04 3.06 3.18 2jc3D1 PHE 169 HD2 0.09 0.02 -0.08 -0.04 7.28 7.26 2jc3D1 PHE 169 HE2 0.06 -0.10 -0.18 -0.04 7.38 7.12 2jc3D1 PHE 169 HZ 0.03 -0.14 -0.17 -0.04 7.32 7.00 2jc3D1 VAL 170 H -0.38 0.77 0.41 -0.55 8.24 8.49 2jc3D1 VAL 170 HA -0.13 0.38 1.11 -0.75 4.13 4.74 2jc3D1 VAL 170 HB -0.12 -0.05 0.10 -0.04 2.12 2.01 2jc3D1 VAL 170 HG13 -0.06 -0.02 -0.16 -0.04 0.97 0.69 2jc3D1 VAL 170 HG23 0.00 0.01 -0.25 -0.04 0.95 0.67 2jc3D1 SER 171 H -0.11 0.61 0.31 -0.55 8.46 8.71 2jc3D1 SER 171 HA -0.17 0.02 0.91 -0.75 4.49 4.50 2jc3D1 SER 171 HB2 -0.29 0.09 -0.20 -0.04 3.95 3.51 2jc3D1 SER 171 HB3 -0.01 0.08 -0.05 -0.04 3.93 3.91 2jc3D1 SER 172 H -0.03 0.13 0.16 -0.55 8.46 8.17 2jc3D1 SER 172 HA 0.01 0.11 0.57 -0.75 4.49 4.42 2jc3D1 SER 172 HB2 0.01 -0.11 0.08 -0.04 3.95 3.89 2jc3D1 SER 172 HB3 0.01 0.04 -0.06 -0.04 3.93 3.88 2jc3D1 MET 173 H 0.05 0.77 0.40 -0.55 8.47 9.15 2jc3D1 MET 173 HA 0.11 -0.07 0.92 -0.75 4.52 4.73 2jc3D1 MET 173 HB2 0.11 0.17 0.24 -0.04 2.15 2.62 2jc3D1 MET 173 HB3 0.14 -0.02 -0.01 -0.04 2.03 2.10 2jc3D1 MET 173 HG2 0.14 -0.13 -0.04 -0.04 2.63 2.55 2jc3D1 MET 173 HG3 0.09 0.04 0.14 -0.04 2.56 2.79 2jc3D1 MET 173 HE3 0.04 0.05 -0.13 -0.04 2.10 2.02 2jc3D1 GLY 174 H 0.16 -0.13 0.20 -0.55 8.43 8.12 2jc3D1 GLY 174 HA2 0.23 0.21 1.09 -0.51 4.01 5.03 2jc3D1 GLY 174 HA3 0.19 0.07 0.50 -0.51 4.01 4.27 2jc3D1 THR 175 H 0.20 0.06 0.25 -0.55 8.28 8.24 2jc3D1 THR 175 HA 0.61 0.24 0.63 -0.75 4.39 5.12 2jc3D1 THR 175 HB 0.05 0.26 0.11 -0.04 4.32 4.70 2jc3D1 THR 175 HG23 -0.26 -0.00 0.01 -0.04 1.22 0.93 2jc3D1 THR 176 H 0.18 -0.18 -0.06 -0.55 8.28 7.67 2jc3D1 THR 176 HA 0.16 -0.04 0.24 -0.75 4.39 4.00 2jc3D1 THR 176 HB 0.36 -0.02 0.09 -0.04 4.32 4.71 2jc3D1 THR 176 HG23 -0.10 0.04 -0.35 -0.04 1.22 0.78 2jc3D1 GLY 177 H 0.12 -0.03 -0.28 -0.55 8.43 7.69 2jc3D1 GLY 177 HA2 0.13 0.23 0.25 -0.51 4.01 4.11 2jc3D1 GLY 177 HA3 0.14 0.05 0.14 -0.51 4.01 3.83 2jc3D1 THR 178 H -0.03 -0.05 -0.18 -0.55 8.28 7.46 2jc3D1 THR 178 HA -0.96 0.15 0.47 -0.75 4.39 3.29 2jc3D1 THR 178 HB -0.05 -0.03 0.04 -0.04 4.32 4.24 2jc3D1 THR 178 HG23 -0.07 0.04 -0.12 -0.04 1.22 1.02 2jc3D1 ILE 179 H 0.10 -0.01 -0.18 -0.55 8.25 7.61 2jc3D1 ILE 179 HA 0.37 0.12 0.32 -0.75 4.18 4.24 2jc3D1 ILE 179 HB 0.19 -0.07 -0.01 -0.04 1.89 1.96 2jc3D1 ILE 179 HG12 0.21 0.09 -0.21 -0.04 1.49 1.54 2jc3D1 ILE 179 HG13 0.38 0.02 -0.08 -0.04 1.21 1.49 2jc3D1 ILE 179 HG23 0.23 0.01 -0.08 -0.04 0.93 1.05 2jc3D1 ILE 179 HD13 0.18 0.01 -0.20 -0.04 0.88 0.83 2jc3D1 THR 180 H 0.13 0.43 -0.24 -0.55 8.28 8.06 2jc3D1 THR 180 HA 0.05 0.07 0.29 -0.75 4.39 4.04 2jc3D1 THR 180 HB 0.10 -0.04 0.08 -0.04 4.32 4.42 2jc3D1 THR 180 HG23 0.01 0.05 -0.14 -0.04 1.22 1.10 2jc3D1 GLY 181 H 0.11 0.35 -0.20 -0.55 8.43 8.15 2jc3D1 GLY 181 HA2 0.15 0.11 0.41 -0.51 4.01 4.17 2jc3D1 GLY 181 HA3 0.21 0.11 0.31 -0.51 4.01 4.12 2jc3D1 VAL 182 H 0.05 0.53 -0.15 -0.55 8.24 8.13 2jc3D1 VAL 182 HA -0.01 0.07 0.45 -0.75 4.13 3.89 2jc3D1 VAL 182 HB -0.28 0.05 0.07 -0.04 2.12 1.92 2jc3D1 VAL 182 HG13 -1.05 0.00 -0.17 -0.04 0.97 -0.29 2jc3D1 VAL 182 HG23 -0.06 -0.03 -0.05 -0.04 0.95 0.77 2jc3D1 SER 183 H 0.01 0.60 -0.19 -0.55 8.46 8.34 2jc3D1 SER 183 HA -0.04 0.02 0.38 -0.75 4.49 4.10 2jc3D1 SER 183 HB2 0.06 -0.03 0.10 -0.04 3.95 4.04 2jc3D1 SER 183 HB3 0.02 0.01 0.14 -0.04 3.93 4.06 2jc3D1 ARG 184 H 0.05 0.43 -0.15 -0.55 8.46 8.24 2jc3D1 ARG 184 HA -0.01 0.00 0.32 -0.75 4.34 3.90 2jc3D1 ARG 184 HB2 0.08 0.09 0.19 -0.04 1.90 2.21 2jc3D1 ARG 184 HB3 0.15 0.03 -0.10 -0.04 1.80 1.84 2jc3D1 ARG 184 HG2 -0.16 -0.00 0.01 -0.04 1.67 1.48 2jc3D1 ARG 184 HG3 -0.07 -0.03 0.05 -0.04 1.67 1.58 2jc3D1 ARG 184 HD2 -0.07 -0.03 -0.05 -0.04 3.22 3.03 2jc3D1 ARG 184 HD3 -0.27 -0.02 -0.04 -0.04 3.22 2.84 2jc3D1 PHE 185 H 0.26 0.27 -0.54 -0.55 8.34 7.77 2jc3D1 PHE 185 HA 0.11 0.10 0.59 -0.75 4.62 4.66 2jc3D1 PHE 185 HB2 -0.10 0.07 0.15 -0.04 3.15 3.23 2jc3D1 PHE 185 HB3 -0.09 0.01 0.12 -0.04 3.06 3.05 2jc3D1 PHE 185 HD2 -0.29 -0.00 -0.17 -0.04 7.28 6.78 2jc3D1 PHE 185 HE2 -0.19 -0.03 -0.10 -0.04 7.38 7.01 2jc3D1 PHE 185 HZ -0.19 -0.02 -0.05 -0.04 7.32 7.02 2jc3D1 LEU 186 H -0.01 0.49 0.01 -0.55 8.37 8.31 2jc3D1 LEU 186 HA -0.50 0.03 0.42 -0.75 4.35 3.55 2jc3D1 LEU 186 HB2 -0.08 0.02 0.11 -0.04 1.64 1.65 2jc3D1 LEU 186 HB3 -0.09 0.03 -0.05 -0.04 1.64 1.48 2jc3D1 LEU 186 HG -0.01 0.10 0.01 -0.04 1.64 1.69 2jc3D1 LEU 186 HD13 -0.08 -0.04 -0.18 -0.04 0.93 0.60 2jc3D1 LEU 186 HD23 0.14 0.00 -0.10 -0.04 0.89 0.89 2jc3D1 ARG 187 H -0.12 0.64 -0.09 -0.55 8.46 8.34 2jc3D1 ARG 187 HA -0.13 0.06 0.35 -0.75 4.34 3.87 2jc3D1 ARG 187 HB2 -0.09 0.06 0.00 -0.04 1.90 1.84 2jc3D1 ARG 187 HB3 -0.09 -0.05 0.02 -0.04 1.80 1.64 2jc3D1 ARG 187 HG2 -0.05 0.18 -0.02 -0.04 1.67 1.73 2jc3D1 ARG 187 HG3 -0.06 -0.10 -0.05 -0.04 1.67 1.43 2jc3D1 ARG 187 HD2 -0.06 -0.00 0.05 -0.04 3.22 3.17 2jc3D1 ARG 187 HD3 -0.05 0.01 0.02 -0.04 3.22 3.16 2jc3D1 GLU 188 H -0.29 0.25 -0.59 -0.55 8.60 7.42 2jc3D1 GLU 188 HA -0.18 -0.00 0.40 -0.75 4.29 3.76 2jc3D1 GLU 188 HB2 -0.51 0.15 0.04 -0.04 2.09 1.74 2jc3D1 GLU 188 HB3 -0.22 -0.12 0.15 -0.04 1.99 1.76 2jc3D1 GLU 188 HG2 -0.07 -0.10 0.02 -0.04 2.34 2.16 2jc3D1 GLU 188 HG3 -0.07 0.34 0.17 -0.04 2.34 2.74 2jc3D1 GLN 189 H -0.40 0.54 -0.72 -0.55 8.47 7.34 2jc3D1 GLN 189 HA -0.42 0.02 0.86 -0.75 4.36 4.07 2jc3D1 GLN 189 HB2 -0.56 0.24 0.03 -0.04 2.15 1.82 2jc3D1 GLN 189 HB3 -0.74 -0.19 0.08 -0.04 2.02 1.13 2jc3D1 GLN 189 HG2 -1.06 0.17 0.09 -0.04 2.40 1.57 2jc3D1 GLN 189 HG3 -2.51 -0.12 -0.01 -0.04 2.39 -0.28 2jc3D1 GLN 189 HE21 -1.19 -0.10 -0.12 -0.04 6.97 5.51 2jc3D1 GLN 189 HE22 -1.50 0.51 -0.08 -0.04 7.69 6.58 2jc3D1 GLU 190 H -0.11 0.03 0.13 -0.55 8.60 8.11 2jc3D1 GLU 190 HA -0.06 0.07 0.40 -0.75 4.29 3.94 2jc3D1 GLU 190 HB2 -0.00 -0.04 0.19 -0.04 2.09 2.20 2jc3D1 GLU 190 HB3 0.01 0.01 0.02 -0.04 1.99 1.99 2jc3D1 GLU 190 HG2 -0.03 0.03 0.05 -0.04 2.34 2.35 2jc3D1 GLU 190 HG3 -0.03 -0.01 0.04 -0.04 2.34 2.30 2jc3D1 LYS 191 H 0.07 -0.03 -0.02 -0.55 8.42 7.88 2jc3D1 LYS 191 HA 0.05 0.01 0.39 -0.75 4.32 4.01 2jc3D1 LYS 191 HB2 0.17 -0.10 0.12 -0.04 1.87 2.01 2jc3D1 LYS 191 HB3 0.33 -0.03 0.05 -0.04 1.79 2.09 2jc3D1 LYS 191 HG2 0.12 0.28 -0.15 -0.04 1.46 1.67 2jc3D1 LYS 191 HG3 0.08 -0.10 0.06 -0.04 1.46 1.46 2jc3D1 LYS 191 HD2 0.12 -0.14 0.05 -0.04 1.69 1.68 2jc3D1 LYS 191 HD3 0.27 0.05 0.02 -0.04 1.68 1.98 2jc3D1 LYS 191 HE2 0.04 -0.16 0.02 -0.04 2.99 2.85 2jc3D1 LYS 191 HE3 -0.01 0.03 0.07 -0.04 2.99 3.04 2jc3D1 PRO 192 HA -0.02 0.15 0.55 -0.51 4.44 4.60 2jc3D1 PRO 192 HB2 -0.01 -0.04 -0.04 -0.04 2.28 2.15 2jc3D1 PRO 192 HB3 -0.02 -0.01 0.09 -0.04 2.02 2.05 2jc3D1 PRO 192 HG2 0.00 -0.04 0.08 -0.04 2.03 2.03 2jc3D1 PRO 192 HG3 -0.00 0.07 0.10 -0.04 2.03 2.16 2jc3D1 PRO 192 HD2 0.02 0.07 0.21 -0.04 3.68 3.95 2jc3D1 PRO 192 HD3 0.02 0.06 0.24 -0.04 3.65 3.93 2jc3D1 VAL 193 H -0.02 0.23 0.12 -0.55 8.24 8.02 2jc3D1 VAL 193 HA -0.02 0.27 0.75 -0.75 4.13 4.39 2jc3D1 VAL 193 HB 0.02 -0.09 -0.11 -0.04 2.12 1.90 2jc3D1 VAL 193 HG13 0.11 -0.04 -0.47 -0.04 0.97 0.53 2jc3D1 VAL 193 HG23 0.13 0.09 -0.40 -0.04 0.95 0.73 2jc3D1 THR 194 H -0.18 0.68 0.26 -0.55 8.28 8.50 2jc3D1 THR 194 HA -0.01 0.08 0.68 -0.75 4.39 4.39 2jc3D1 THR 194 HB -0.25 -0.03 0.21 -0.04 4.32 4.21 2jc3D1 THR 194 HG23 0.09 -0.02 -0.17 -0.04 1.22 1.08 2jc3D1 ILE 195 H 0.07 0.18 0.26 -0.55 8.25 8.20 2jc3D1 ILE 195 HA 0.23 0.14 0.82 -0.75 4.18 4.62 2jc3D1 ILE 195 HB 0.09 -0.19 0.40 -0.04 1.89 2.14 2jc3D1 ILE 195 HG12 0.05 0.11 0.07 -0.04 1.49 1.67 2jc3D1 ILE 195 HG13 0.06 0.13 0.12 -0.04 1.21 1.48 2jc3D1 ILE 195 HG23 0.21 -0.00 -0.10 -0.04 0.93 1.00 2jc3D1 ILE 195 HD13 0.11 -0.01 -0.24 -0.04 0.88 0.70 2jc3D1 VAL 196 H 0.15 0.91 0.43 -0.55 8.24 9.18 2jc3D1 VAL 196 HA 0.10 0.23 1.12 -0.75 4.13 4.83 2jc3D1 VAL 196 HB 0.05 -0.07 0.14 -0.04 2.12 2.21 2jc3D1 VAL 196 HG13 0.05 -0.01 -0.17 -0.04 0.97 0.80 2jc3D1 VAL 196 HG23 0.14 0.02 -0.19 -0.04 0.95 0.88 2jc3D1 GLY 197 H 0.10 0.74 0.42 -0.55 8.43 9.15 2jc3D1 GLY 197 HA2 0.07 0.17 1.00 -0.51 4.01 4.73 2jc3D1 GLY 197 HA3 0.12 -0.02 0.36 -0.51 4.01 3.96 2jc3D1 LEU 198 H 0.04 0.43 0.41 -0.55 8.37 8.70 2jc3D1 LEU 198 HA 0.03 0.36 1.08 -0.75 4.35 5.06 2jc3D1 LEU 198 HB2 0.00 -0.19 -0.04 -0.04 1.64 1.37 2jc3D1 LEU 198 HB3 0.00 0.03 -0.07 -0.04 1.64 1.55 2jc3D1 LEU 198 HG -0.01 -0.02 -0.37 -0.04 1.64 1.20 2jc3D1 LEU 198 HD13 -0.02 0.00 -0.21 -0.04 0.93 0.66 2jc3D1 LEU 198 HD23 0.01 0.07 -0.25 -0.04 0.89 0.68 2jc3D1 GLN 199 H 0.01 0.66 0.36 -0.55 8.47 8.95 2jc3D1 GLN 199 HA -0.00 0.12 0.79 -0.75 4.36 4.51 2jc3D1 GLN 199 HB2 -0.01 0.04 0.16 -0.04 2.15 2.31 2jc3D1 GLN 199 HB3 0.03 -0.02 -0.14 -0.04 2.02 1.86 2jc3D1 GLN 199 HG2 0.01 0.06 -0.08 -0.04 2.40 2.35 2jc3D1 GLN 199 HG3 -0.01 0.15 -0.37 -0.04 2.39 2.12 2jc3D1 GLN 199 HE21 0.03 0.02 -0.09 -0.04 6.97 6.89 2jc3D1 GLN 199 HE22 0.03 -0.02 -0.23 -0.04 7.69 7.43 2jc3D1 PRO 200 HA -0.05 0.17 0.69 -0.51 4.44 4.73 2jc3D1 PRO 200 HB2 -0.10 0.21 -0.03 -0.04 2.28 2.31 2jc3D1 PRO 200 HB3 -0.08 -0.09 -0.05 -0.04 2.02 1.76 2jc3D1 PRO 200 HG2 -0.11 0.03 -0.02 -0.04 2.03 1.89 2jc3D1 PRO 200 HG3 -0.12 -0.01 -0.11 -0.04 2.03 1.76 2jc3D1 PRO 200 HD2 -0.09 0.23 -0.13 -0.04 3.68 3.64 2jc3D1 PRO 200 HD3 -0.07 0.07 -0.02 -0.04 3.65 3.60 2jc3D1 GLU 201 H -0.07 0.48 0.28 -0.55 8.60 8.74 2jc3D1 GLU 201 HA -0.02 0.08 0.44 -0.75 4.29 4.03 2jc3D1 GLU 201 HB2 -0.08 -0.08 0.04 -0.04 2.09 1.93 2jc3D1 GLU 201 HB3 -0.06 0.13 -0.07 -0.04 1.99 1.96 2jc3D1 GLU 201 HG2 0.02 0.04 0.04 -0.04 2.34 2.40 2jc3D1 GLU 201 HG3 0.02 -0.03 -0.18 -0.04 2.34 2.12 2jc3D1 GLU 202 H -0.02 0.12 0.16 -0.55 8.60 8.31 2jc3D1 GLU 202 HA -0.06 0.08 0.44 -0.75 4.29 3.99 2jc3D1 GLU 202 HB2 -0.02 -0.00 0.13 -0.04 2.09 2.16 2jc3D1 GLU 202 HB3 -0.03 0.03 0.06 -0.04 1.99 2.01 2jc3D1 GLU 202 HG2 -0.03 0.04 0.06 -0.04 2.34 2.37 2jc3D1 GLU 202 HG3 -0.01 -0.01 0.11 -0.04 2.34 2.39 2jc3D1 GLY 203 H -0.07 0.16 0.17 -0.55 8.43 8.15 2jc3D1 GLY 203 HA2 -0.06 0.01 0.37 -0.51 4.01 3.82 2jc3D1 GLY 203 HA3 -0.05 0.14 0.61 -0.51 4.01 4.20 2jc3D1 SER 204 H -0.13 0.51 -0.60 -0.55 8.46 7.69 2jc3D1 SER 204 HA -0.20 0.06 0.61 -0.75 4.49 4.21 2jc3D1 SER 204 HB2 -0.18 0.28 0.15 -0.04 3.95 4.16 2jc3D1 SER 204 HB3 -0.21 -0.06 0.04 -0.04 3.93 3.66 2jc3D1 SER 205 H -0.11 0.16 0.19 -0.55 8.46 8.16 2jc3D1 SER 205 HA -0.08 0.18 0.95 -0.75 4.49 4.78 2jc3D1 SER 205 HB2 -0.06 0.09 -0.03 -0.04 3.95 3.91 2jc3D1 SER 205 HB3 -0.05 0.01 0.17 -0.04 3.93 4.02 2jc3D1 ILE 206 H -0.07 0.30 -0.00 -0.55 8.25 7.93 2jc3D1 ILE 206 HA -0.03 0.20 0.86 -0.75 4.18 4.47 2jc3D1 ILE 206 HB -0.05 0.01 0.01 -0.04 1.89 1.82 2jc3D1 ILE 206 HG12 -0.05 0.08 -0.20 -0.04 1.49 1.27 2jc3D1 ILE 206 HG13 -0.08 -0.10 -0.59 -0.04 1.21 0.40 2jc3D1 ILE 206 HG23 -0.03 0.01 -0.25 -0.04 0.93 0.62 2jc3D1 ILE 206 HD13 -0.05 -0.00 -0.27 -0.04 0.88 0.52 2jc3D1 PRO 207 HA 0.02 0.04 0.43 -0.51 4.44 4.43 2jc3D1 PRO 207 HB2 0.27 -0.10 0.10 -0.04 2.28 2.51 2jc3D1 PRO 207 HB3 0.09 0.06 0.10 -0.04 2.02 2.23 2jc3D1 PRO 207 HG2 0.17 0.07 0.10 -0.04 2.03 2.33 2jc3D1 PRO 207 HG3 0.05 0.11 0.07 -0.04 2.03 2.22 2jc3D1 PRO 207 HD2 0.05 -0.02 0.18 -0.04 3.68 3.84 2jc3D1 PRO 207 HD3 0.01 0.33 0.08 -0.04 3.65 4.03 2jc3D1 GLY 208 H 0.02 0.17 0.20 -0.55 8.43 8.28 2jc3D1 GLY 208 HA2 0.05 -0.11 0.43 -0.51 4.01 3.86 2jc3D1 GLY 208 HA3 0.06 0.11 0.76 -0.51 4.01 4.43 2jc3D1 ILE 209 H -0.01 0.51 -0.15 -0.55 8.25 8.05 2jc3D1 ILE 209 HA 0.03 0.10 0.95 -0.75 4.18 4.50 2jc3D1 ILE 209 HB -0.01 0.37 0.21 -0.04 1.89 2.42 2jc3D1 ILE 209 HG12 -0.02 0.03 -0.12 -0.04 1.49 1.34 2jc3D1 ILE 209 HG13 -0.07 0.03 -0.28 -0.04 1.21 0.86 2jc3D1 ILE 209 HG23 0.04 -0.10 -0.52 -0.04 0.93 0.31 2jc3D1 ILE 209 HD13 -0.02 -0.02 -0.13 -0.04 0.88 0.66 2jc3D1 ARG 210 H -0.23 0.51 0.35 -0.55 8.46 8.55 2jc3D1 ARG 210 HA -0.24 0.07 0.57 -0.75 4.34 3.98 2jc3D1 ARG 210 HB2 -0.44 0.02 0.10 -0.04 1.90 1.54 2jc3D1 ARG 210 HB3 -0.39 -0.03 -0.26 -0.04 1.80 1.08 2jc3D1 ARG 210 HG2 -1.42 -0.04 -0.08 -0.04 1.67 0.10 2jc3D1 ARG 210 HG3 -1.48 0.08 -0.64 -0.04 1.67 -0.42 2jc3D1 ARG 210 HD2 -2.57 0.06 -0.10 -0.04 3.22 0.56 2jc3D1 ARG 210 HD3 -0.78 0.02 -0.08 -0.04 3.22 2.35 2jc3D1 ARG 211 H -0.26 0.15 0.14 -0.55 8.46 7.94 2jc3D1 ARG 211 HA -0.13 0.09 0.74 -0.75 4.34 4.29 2jc3D1 ARG 211 HB2 -0.11 0.05 0.07 -0.04 1.90 1.88 2jc3D1 ARG 211 HB3 -0.12 -0.07 0.15 -0.04 1.80 1.71 2jc3D1 ARG 211 HG2 -0.03 0.09 -0.13 -0.04 1.67 1.57 2jc3D1 ARG 211 HG3 -0.04 0.07 0.01 -0.04 1.67 1.68 2jc3D1 ARG 211 HD2 -0.05 0.04 -0.22 -0.04 3.22 2.94 2jc3D1 ARG 211 HD3 -0.05 -0.08 -0.04 -0.04 3.22 3.01 2jc3D1 TRP 212 H 0.04 0.15 0.11 -0.55 7.97 7.73 2jc3D1 TRP 212 HA -0.06 0.11 0.54 -0.75 4.62 4.46 2jc3D1 TRP 212 HB2 -0.10 -0.05 0.01 -0.04 3.23 3.04 2jc3D1 TRP 212 HB3 -0.06 0.17 -0.18 -0.04 3.23 3.12 2jc3D1 TRP 212 HD1 -0.14 -0.03 0.05 -0.04 7.22 7.06 2jc3D1 TRP 212 HE1 -0.01 0.23 0.06 -0.04 10.20 10.44 2jc3D1 TRP 212 HE3 -0.09 0.14 0.06 -0.04 7.59 7.66 2jc3D1 TRP 212 HZ2 0.04 -0.04 -0.00 -0.04 7.44 7.41 2jc3D1 TRP 212 HZ3 -0.26 -0.03 -0.00 -0.04 7.13 6.80 2jc3D1 TRP 212 HH2 -1.03 -0.11 -0.01 -0.04 7.19 6.00 2jc3D1 PRO 213 HA 0.07 0.02 0.42 -0.51 4.44 4.44 2jc3D1 PRO 213 HB2 0.16 -0.01 0.01 -0.04 2.28 2.40 2jc3D1 PRO 213 HB3 -0.03 0.02 0.05 -0.04 2.02 2.02 2jc3D1 PRO 213 HG2 -0.04 0.04 0.07 -0.04 2.03 2.07 2jc3D1 PRO 213 HG3 -0.02 0.04 0.07 -0.04 2.03 2.08 2jc3D1 PRO 213 HD2 0.44 0.22 0.17 -0.04 3.68 4.47 2jc3D1 PRO 213 HD3 0.13 0.16 0.21 -0.04 3.65 4.11 2jc3D1 ALA 214 H 0.09 0.11 0.14 -0.55 8.40 8.20 2jc3D1 ALA 214 HA 0.09 0.09 0.32 -0.75 4.34 4.08 2jc3D1 ALA 214 HB3 0.08 0.00 0.08 -0.04 1.41 1.52 2jc3D1 GLU 215 H 0.24 0.04 -0.29 -0.55 8.60 8.05 2jc3D1 GLU 215 HA 0.00 0.23 0.93 -0.75 4.29 4.70 2jc3D1 GLU 215 HB2 0.07 -0.03 0.07 -0.04 2.09 2.16 2jc3D1 GLU 215 HB3 -0.15 0.04 0.20 -0.04 1.99 2.04 2jc3D1 GLU 215 HG2 -0.00 0.06 -0.03 -0.04 2.34 2.33 2jc3D1 GLU 215 HG3 0.05 -0.10 -0.23 -0.04 2.34 2.02 2jc3D1 TYR 216 H 0.19 0.72 -0.37 -0.55 8.29 8.28 2jc3D1 TYR 216 HA -0.04 0.19 0.69 -0.75 4.56 4.64 2jc3D1 TYR 216 HB2 0.07 -0.04 0.06 -0.04 3.06 3.11 2jc3D1 TYR 216 HB3 0.02 -0.04 0.17 -0.04 2.98 3.09 2jc3D1 TYR 216 HD2 0.01 -0.14 -0.26 -0.04 7.15 6.72 2jc3D1 TYR 216 HE2 0.01 -0.04 -0.05 -0.04 6.85 6.73 2jc3D1 MET 217 H -0.09 0.11 -0.09 -0.55 8.47 7.86 2jc3D1 MET 217 HA -0.64 0.03 0.45 -0.75 4.52 3.61 2jc3D1 MET 217 HB2 -0.07 0.02 0.01 -0.04 2.15 2.07 2jc3D1 MET 217 HB3 -0.43 0.02 0.02 -0.04 2.03 1.61 2jc3D1 MET 217 HG2 -0.09 0.09 -0.02 -0.04 2.63 2.57 2jc3D1 MET 217 HG3 -0.23 -0.03 -0.02 -0.04 2.56 2.24 2jc3D1 MET 217 HE3 -1.28 -0.01 -0.04 -0.04 2.10 0.72 2jc3D1 PRO 218 HA -0.45 0.03 0.50 -0.51 4.44 4.02 2jc3D1 PRO 218 HB2 -0.05 0.08 0.20 -0.04 2.28 2.47 2jc3D1 PRO 218 HB3 -0.27 -0.10 0.25 -0.04 2.02 1.85 2jc3D1 PRO 218 HG2 -0.27 -0.04 0.08 -0.04 2.03 1.76 2jc3D1 PRO 218 HG3 -0.31 0.04 0.06 -0.04 2.03 1.78 2jc3D1 PRO 218 HD2 -1.26 0.04 0.19 -0.04 3.68 2.60 2jc3D1 PRO 218 HD3 -3.12 0.13 0.16 -0.04 3.65 0.78 2jc3D1 GLY 219 H -0.07 0.06 0.18 -0.55 8.43 8.05 2jc3D1 GLY 219 HA2 -0.04 0.10 0.38 -0.51 4.01 3.94 2jc3D1 GLY 219 HA3 -0.02 -0.02 0.39 -0.51 4.01 3.86 2jc3D1 ILE 220 H 0.03 0.28 -0.15 -0.55 8.25 7.86 2jc3D1 ILE 220 HA 0.01 0.14 0.40 -0.75 4.18 3.98 2jc3D1 ILE 220 HB 0.05 -0.06 -0.07 -0.04 1.89 1.77 2jc3D1 ILE 220 HG12 0.08 0.12 -0.04 -0.04 1.49 1.60 2jc3D1 ILE 220 HG13 0.11 -0.00 -0.38 -0.04 1.21 0.90 2jc3D1 ILE 220 HG23 0.04 0.02 -0.42 -0.04 0.93 0.52 2jc3D1 ILE 220 HD13 0.09 -0.05 -0.19 -0.04 0.88 0.69 2jc3D1 PHE 221 H 0.11 0.42 -0.44 -0.55 8.34 7.88 2jc3D1 PHE 221 HA -0.02 -0.05 0.37 -0.75 4.62 4.16 2jc3D1 PHE 221 HB2 -0.11 -0.06 0.03 -0.04 3.15 2.97 2jc3D1 PHE 221 HB3 -0.12 0.18 -0.03 -0.04 3.06 3.04 2jc3D1 PHE 221 HD2 -0.03 -0.00 -0.11 -0.04 7.28 7.10 2jc3D1 PHE 221 HE2 0.02 -0.01 -0.08 -0.04 7.38 7.27 2jc3D1 PHE 221 HZ 0.03 0.07 -0.09 -0.04 7.32 7.29 2jc3D1 ASN 222 H -0.80 0.12 0.02 -0.55 8.53 7.33 2jc3D1 ASN 222 HA -0.28 0.20 0.81 -0.75 4.76 4.75 2jc3D1 ASN 222 HB2 -0.17 0.17 -0.10 -0.04 2.88 2.74 2jc3D1 ASN 222 HB3 -0.25 -0.04 0.18 -0.04 2.79 2.63 2jc3D1 ASN 222 HD21 -0.10 0.02 -0.03 -0.04 7.03 6.89 2jc3D1 ASN 222 HD22 -0.11 0.05 -0.02 -0.04 7.74 7.62 2jc3D1 ALA 223 H -0.35 0.26 0.00 -0.55 8.40 7.77 2jc3D1 ALA 223 HA -0.45 0.02 0.30 -0.75 4.34 3.45 2jc3D1 ALA 223 HB3 0.05 0.03 0.07 -0.04 1.41 1.52 2jc3D1 SER 224 H -0.17 0.03 -0.43 -0.55 8.46 7.35 2jc3D1 SER 224 HA -0.05 0.15 0.38 -0.75 4.49 4.21 2jc3D1 SER 224 HB2 -0.06 0.05 0.07 -0.04 3.95 3.97 2jc3D1 SER 224 HB3 -0.07 -0.05 0.04 -0.04 3.93 3.81 2jc3D1 LEU 225 H -0.20 0.63 -0.22 -0.55 8.37 8.03 2jc3D1 LEU 225 HA -0.06 0.15 0.53 -0.75 4.35 4.22 2jc3D1 LEU 225 HB2 -0.17 0.04 0.08 -0.04 1.64 1.56 2jc3D1 LEU 225 HB3 -0.05 -0.06 0.06 -0.04 1.64 1.55 2jc3D1 LEU 225 HG -0.12 -0.07 -0.03 -0.04 1.64 1.37 2jc3D1 LEU 225 HD13 -0.09 0.01 0.06 -0.04 0.93 0.86 2jc3D1 LEU 225 HD23 -0.06 0.01 -0.08 -0.04 0.89 0.72 2jc3D1 VAL 226 H -0.06 0.38 -0.34 -0.55 8.24 7.67 2jc3D1 VAL 226 HA 0.08 0.10 0.89 -0.75 4.13 4.44 2jc3D1 VAL 226 HB 0.14 0.08 0.05 -0.04 2.12 2.36 2jc3D1 VAL 226 HG13 0.16 -0.03 -0.24 -0.04 0.97 0.81 2jc3D1 VAL 226 HG23 0.19 -0.03 -0.22 -0.04 0.95 0.85 2jc3D1 ASP 227 H 0.07 0.23 0.31 -0.55 8.40 8.45 2jc3D1 ASP 227 HA 0.04 0.13 0.58 -0.75 4.63 4.62 2jc3D1 ASP 227 HB2 0.06 0.00 0.20 -0.04 2.71 2.94 2jc3D1 ASP 227 HB3 0.04 -0.00 0.07 -0.04 2.70 2.77 2jc3D1 GLU 228 H 0.08 0.43 0.27 -0.55 8.60 8.84 2jc3D1 GLU 228 HA 0.06 0.22 0.85 -0.75 4.29 4.67 2jc3D1 GLU 228 HB2 0.08 -0.06 0.00 -0.04 2.09 2.07 2jc3D1 GLU 228 HB3 0.06 -0.01 -0.12 -0.04 1.99 1.87 2jc3D1 GLU 228 HG2 0.05 0.07 0.00 -0.04 2.34 2.42 2jc3D1 GLU 228 HG3 0.06 -0.01 -0.40 -0.04 2.34 1.95 2jc3D1 VAL 229 H 0.06 0.25 0.12 -0.55 8.24 8.13 2jc3D1 VAL 229 HA 0.07 0.31 1.09 -0.75 4.13 4.85 2jc3D1 VAL 229 HB 0.07 0.00 0.11 -0.04 2.12 2.26 2jc3D1 VAL 229 HG13 0.05 -0.02 -0.24 -0.04 0.97 0.73 2jc3D1 VAL 229 HG23 0.13 -0.01 -0.17 -0.04 0.95 0.85 2jc3D1 LEU 230 H 0.04 0.60 0.31 -0.55 8.37 8.78 2jc3D1 LEU 230 HA 0.03 0.17 0.89 -0.75 4.35 4.68 2jc3D1 LEU 230 HB2 0.02 -0.03 0.02 -0.04 1.64 1.62 2jc3D1 LEU 230 HB3 0.02 0.05 -0.03 -0.04 1.64 1.64 2jc3D1 LEU 230 HG 0.02 0.02 -0.03 -0.04 1.64 1.61 2jc3D1 LEU 230 HD13 0.04 0.05 -0.34 -0.04 0.93 0.64 2jc3D1 LEU 230 HD23 0.02 -0.00 -0.09 -0.04 0.89 0.78 2jc3D1 ASP 231 H 0.02 0.18 0.17 -0.55 8.40 8.22 2jc3D1 ASP 231 HA 0.01 0.33 0.85 -0.75 4.63 5.07 2jc3D1 ASP 231 HB2 0.02 -0.01 0.11 -0.04 2.71 2.79 2jc3D1 ASP 231 HB3 0.01 -0.09 -0.08 -0.04 2.70 2.50 2jc3D1 ILE 232 H -0.01 0.60 0.29 -0.55 8.25 8.58 2jc3D1 ILE 232 HA 0.02 0.22 0.93 -0.75 4.18 4.60 2jc3D1 ILE 232 HB -0.01 -0.06 -0.08 -0.04 1.89 1.69 2jc3D1 ILE 232 HG12 0.00 0.00 -0.38 -0.04 1.49 1.07 2jc3D1 ILE 232 HG13 -0.01 0.02 -0.17 -0.04 1.21 1.01 2jc3D1 ILE 232 HG23 -0.00 -0.01 -0.13 -0.04 0.93 0.75 2jc3D1 ILE 232 HD13 0.00 0.07 -0.16 -0.04 0.88 0.75 2jc3D1 HIS 233 H 0.10 0.23 0.11 -0.55 8.41 8.31 2jc3D1 HIS 233 HA -0.02 0.12 0.80 -0.75 4.63 4.77 2jc3D1 HIS 233 HB2 -0.02 0.15 0.08 -0.04 3.26 3.43 2jc3D1 HIS 233 HB3 -0.02 -0.07 0.15 -0.04 3.20 3.22 2jc3D1 HIS 233 HD2 -0.02 0.09 0.02 -0.04 6.97 7.02 2jc3D1 HIS 233 HE1 -0.02 0.11 0.03 -0.04 7.75 7.82 2jc3D1 GLN 234 H -0.45 0.21 0.16 -0.55 8.47 7.85 2jc3D1 GLN 234 HA -0.06 0.07 0.30 -0.75 4.36 3.91 2jc3D1 GLN 234 HB2 -0.16 -0.12 0.16 -0.04 2.15 1.99 2jc3D1 GLN 234 HB3 -0.21 0.01 0.18 -0.04 2.02 1.96 2jc3D1 GLN 234 HG2 -0.01 0.01 -0.26 -0.04 2.40 2.10 2jc3D1 GLN 234 HG3 -0.05 0.13 0.12 -0.04 2.39 2.56 2jc3D1 GLN 234 HE21 -0.02 0.03 0.07 -0.04 6.97 7.01 2jc3D1 GLN 234 HE22 -0.02 -0.00 0.05 -0.04 7.69 7.68 2jc3D1 ASN 235 H 0.67 0.10 -0.21 -0.55 8.53 8.54 2jc3D1 ASN 235 HA 0.05 0.14 0.45 -0.75 4.76 4.65 2jc3D1 ASN 235 HB2 0.18 0.00 0.09 -0.04 2.88 3.12 2jc3D1 ASN 235 HB3 -0.04 0.01 0.00 -0.04 2.79 2.73 2jc3D1 ASN 235 HD21 -0.00 0.08 0.02 -0.04 7.03 7.08 2jc3D1 ASN 235 HD22 0.05 -0.03 0.02 -0.04 7.74 7.74 2jc3D1 ASP 236 H 0.15 0.09 -0.19 -0.55 8.40 7.90 2jc3D1 ASP 236 HA -0.01 0.11 0.47 -0.75 4.63 4.45 2jc3D1 ASP 236 HB2 0.00 0.01 0.10 -0.04 2.71 2.79 2jc3D1 ASP 236 HB3 0.06 -0.01 0.16 -0.04 2.70 2.86 2jc3D1 ALA 237 H 0.02 0.47 -0.21 -0.55 8.40 8.13 2jc3D1 ALA 237 HA -0.03 0.07 0.20 -0.75 4.34 3.82 2jc3D1 ALA 237 HB3 -0.04 0.05 0.00 -0.04 1.41 1.38 2jc3D1 GLU 238 H -0.04 0.55 -0.07 -0.55 8.60 8.50 2jc3D1 GLU 238 HA -0.15 -0.03 0.49 -0.75 4.29 3.84 2jc3D1 GLU 238 HB2 -0.05 0.09 0.20 -0.04 2.09 2.28 2jc3D1 GLU 238 HB3 -0.11 0.10 0.08 -0.04 1.99 2.02 2jc3D1 GLU 238 HG2 -0.10 -0.10 0.09 -0.04 2.34 2.19 2jc3D1 GLU 238 HG3 -0.06 0.08 0.15 -0.04 2.34 2.47 2jc3D1 ASN 239 H -0.04 0.49 -0.15 -0.55 8.53 8.28 2jc3D1 ASN 239 HA -0.05 0.10 0.45 -0.75 4.76 4.50 2jc3D1 ASN 239 HB2 -0.03 0.02 0.16 -0.04 2.88 2.99 2jc3D1 ASN 239 HB3 -0.03 -0.01 -0.02 -0.04 2.79 2.69 2jc3D1 ASN 239 HD21 -0.03 -0.04 -0.04 -0.04 7.03 6.89 2jc3D1 ASN 239 HD22 -0.03 -0.07 -0.07 -0.04 7.74 7.53 2jc3D1 THR 240 H -0.04 0.47 -0.20 -0.55 8.28 7.97 2jc3D1 THR 240 HA -0.02 0.05 0.41 -0.75 4.39 4.07 2jc3D1 THR 240 HB -0.03 0.03 0.11 -0.04 4.32 4.38 2jc3D1 THR 240 HG23 -0.02 -0.03 -0.07 -0.04 1.22 1.06 2jc3D1 MET 241 H -0.08 0.48 -0.28 -0.55 8.47 8.05 2jc3D1 MET 241 HA -0.03 -0.04 0.34 -0.75 4.52 4.04 2jc3D1 MET 241 HB2 -0.15 -0.10 0.08 -0.04 2.15 1.95 2jc3D1 MET 241 HB3 -0.21 0.21 0.19 -0.04 2.03 2.17 2jc3D1 MET 241 HG2 -0.21 0.03 -0.33 -0.04 2.63 2.08 2jc3D1 MET 241 HG3 -0.09 0.02 -0.20 -0.04 2.56 2.25 2jc3D1 MET 241 HE3 -0.89 0.03 -0.10 -0.04 2.10 1.10 2jc3D1 ARG 242 H -0.11 0.56 -0.11 -0.55 8.46 8.24 2jc3D1 ARG 242 HA 0.12 -0.01 0.46 -0.75 4.34 4.16 2jc3D1 ARG 242 HB2 -0.05 0.08 0.19 -0.04 1.90 2.08 2jc3D1 ARG 242 HB3 0.02 -0.04 0.04 -0.04 1.80 1.79 2jc3D1 ARG 242 HG2 -0.24 -0.11 0.08 -0.04 1.67 1.36 2jc3D1 ARG 242 HG3 -0.30 0.08 0.12 -0.04 1.67 1.54 2jc3D1 ARG 242 HD2 -0.01 -0.06 0.05 -0.04 3.22 3.15 2jc3D1 ARG 242 HD3 -0.10 0.33 0.19 -0.04 3.22 3.60 2jc3D1 GLU 243 H -0.00 0.59 -0.17 -0.55 8.60 8.46 2jc3D1 GLU 243 HA 0.02 0.02 0.47 -0.75 4.29 4.05 2jc3D1 GLU 243 HB2 -0.00 0.04 0.09 -0.04 2.09 2.18 2jc3D1 GLU 243 HB3 -0.00 0.05 0.16 -0.04 1.99 2.16 2jc3D1 GLU 243 HG2 0.00 -0.04 -0.17 -0.04 2.34 2.09 2jc3D1 GLU 243 HG3 0.00 -0.03 0.06 -0.04 2.34 2.33 2jc3D1 LEU 244 H 0.03 0.59 -0.19 -0.55 8.37 8.26 2jc3D1 LEU 244 HA 0.02 -0.03 0.45 -0.75 4.35 4.04 2jc3D1 LEU 244 HB2 0.05 0.17 0.20 -0.04 1.64 2.02 2jc3D1 LEU 244 HB3 0.05 0.00 0.03 -0.04 1.64 1.68 2jc3D1 LEU 244 HG 0.00 0.03 -0.00 -0.04 1.64 1.63 2jc3D1 LEU 244 HD13 -0.00 -0.03 -0.16 -0.04 0.93 0.69 2jc3D1 LEU 244 HD23 0.00 -0.03 -0.04 -0.04 0.89 0.78 2jc3D1 ALA 245 H 0.15 0.38 -0.17 -0.55 8.40 8.22 2jc3D1 ALA 245 HA 0.12 -0.07 0.16 -0.75 4.34 3.80 2jc3D1 ALA 245 HB3 0.26 0.02 0.04 -0.04 1.41 1.69 2jc3D1 VAL 246 H 0.08 0.44 -0.13 -0.55 8.24 8.08 2jc3D1 VAL 246 HA 0.03 0.08 0.49 -0.75 4.13 3.97 2jc3D1 VAL 246 HB 0.03 0.02 0.16 -0.04 2.12 2.29 2jc3D1 VAL 246 HG13 0.01 -0.00 -0.14 -0.04 0.97 0.80 2jc3D1 VAL 246 HG23 0.05 0.00 0.01 -0.04 0.95 0.97 2jc3D1 ARG 247 H 0.02 0.67 0.04 -0.55 8.46 8.64 2jc3D1 ARG 247 HA 0.00 0.21 0.81 -0.75 4.34 4.61 2jc3D1 ARG 247 HB2 0.00 0.02 0.05 -0.04 1.90 1.93 2jc3D1 ARG 247 HB3 -0.01 -0.03 0.06 -0.04 1.80 1.78 2jc3D1 ARG 247 HG2 0.00 0.03 -0.11 -0.04 1.67 1.56 2jc3D1 ARG 247 HG3 0.01 -0.01 0.03 -0.04 1.67 1.67 2jc3D1 ARG 247 HD2 -0.00 -0.02 -0.03 -0.04 3.22 3.13 2jc3D1 ARG 247 HD3 -0.00 -0.05 -0.03 -0.04 3.22 3.10 2jc3D1 GLU 248 H 0.02 0.36 -0.01 -0.55 8.60 8.42 2jc3D1 GLU 248 HA -0.01 0.20 1.00 -0.75 4.29 4.72 2jc3D1 GLU 248 HB2 0.01 0.08 0.15 -0.04 2.09 2.29 2jc3D1 GLU 248 HB3 -0.01 -0.02 0.11 -0.04 1.99 2.03 2jc3D1 GLU 248 HG2 -0.01 -0.02 -0.25 -0.04 2.34 2.02 2jc3D1 GLU 248 HG3 -0.01 -0.02 0.01 -0.04 2.34 2.27 2jc3D1 GLY 249 H 0.03 0.20 -0.07 -0.55 8.43 8.04 2jc3D1 GLY 249 HA2 0.02 0.20 0.35 -0.51 4.01 4.06 2jc3D1 GLY 249 HA3 0.01 0.07 0.53 -0.51 4.01 4.10 2jc3D1 ILE 250 H 0.05 0.38 -0.23 -0.55 8.25 7.91 2jc3D1 ILE 250 HA 0.08 0.14 0.70 -0.75 4.18 4.34 2jc3D1 ILE 250 HB 0.04 -0.04 -0.04 -0.04 1.89 1.82 2jc3D1 ILE 250 HG12 0.03 0.03 -0.17 -0.04 1.49 1.34 2jc3D1 ILE 250 HG13 0.02 0.16 -0.41 -0.04 1.21 0.94 2jc3D1 ILE 250 HG23 0.04 -0.03 -0.25 -0.04 0.93 0.65 2jc3D1 ILE 250 HD13 0.01 -0.01 -0.12 -0.04 0.88 0.71 2jc3D1 PHE 251 H 0.19 0.25 0.06 -0.55 8.34 8.30 2jc3D1 PHE 251 HA 0.03 0.15 0.65 -0.75 4.62 4.69 2jc3D1 PHE 251 HB2 -0.06 0.13 -0.01 -0.04 3.15 3.18 2jc3D1 PHE 251 HB3 -0.04 -0.01 0.21 -0.04 3.06 3.18 2jc3D1 PHE 251 HD2 -0.19 0.07 0.02 -0.04 7.28 7.14 2jc3D1 PHE 251 HE2 -1.29 0.02 -0.10 -0.04 7.38 5.97 2jc3D1 PHE 251 HZ -0.39 0.05 -0.25 -0.04 7.32 6.69 2jc3D1 CYS 252 H 0.03 0.36 0.17 -0.55 8.50 8.51 2jc3D1 CYS 252 HA -0.20 0.06 0.81 -0.75 4.58 4.50 2jc3D1 CYS 252 HB2 -0.06 -0.17 0.12 -0.04 2.97 2.81 2jc3D1 CYS 252 HB3 -0.02 0.05 -0.26 -0.04 2.97 2.70 2jc3D1 GLY 253 H -0.17 0.14 -0.04 -0.55 8.43 7.82 2jc3D1 GLY 253 HA2 -0.89 0.23 0.50 -0.51 4.01 3.35 2jc3D1 GLY 253 HA3 -0.78 -0.03 0.27 -0.51 4.01 2.97 2jc3D1 VAL 254 H -0.74 0.20 0.14 -0.55 8.24 7.30 2jc3D1 VAL 254 HA -0.21 0.20 0.33 -0.75 4.13 3.69 2jc3D1 VAL 254 HB -0.07 -0.02 0.13 -0.04 2.12 2.13 2jc3D1 VAL 254 HG13 -0.08 0.03 -0.08 -0.04 0.97 0.80 2jc3D1 VAL 254 HG23 -0.18 0.04 0.10 -0.04 0.95 0.87 2jc3D1 SER 255 H -0.08 0.16 -0.06 -0.55 8.46 7.94 2jc3D1 SER 255 HA -0.04 0.11 0.40 -0.75 4.49 4.20 2jc3D1 SER 255 HB2 -0.00 0.01 -0.00 -0.04 3.95 3.91 2jc3D1 SER 255 HB3 0.01 0.24 0.03 -0.04 3.93 4.17 2jc3D1 SER 256 H -0.09 0.07 -0.44 -0.55 8.46 7.46 2jc3D1 SER 256 HA -0.03 0.13 0.55 -0.75 4.49 4.39 2jc3D1 SER 256 HB2 -0.08 0.28 0.01 -0.04 3.95 4.12 2jc3D1 SER 256 HB3 -0.03 0.09 0.06 -0.04 3.93 4.01 2jc3D1 GLY 257 H -0.09 0.35 -0.21 -0.55 8.43 7.94 2jc3D1 GLY 257 HA2 -0.04 0.07 0.33 -0.51 4.01 3.86 2jc3D1 GLY 257 HA3 -0.07 0.24 0.33 -0.51 4.01 4.00 2jc3D1 GLY 258 H -0.05 0.46 -0.16 -0.55 8.43 8.13 2jc3D1 GLY 258 HA2 -0.02 0.01 0.34 -0.51 4.01 3.83 2jc3D1 GLY 258 HA3 -0.03 0.02 0.23 -0.51 4.01 3.72 2jc3D1 ALA 259 H -0.03 0.43 -0.26 -0.55 8.40 8.00 2jc3D1 ALA 259 HA -0.03 0.01 0.32 -0.75 4.34 3.88 2jc3D1 ALA 259 HB3 -0.04 -0.00 0.09 -0.04 1.41 1.41 2jc3D1 VAL 260 H -0.02 0.51 -0.20 -0.55 8.24 7.98 2jc3D1 VAL 260 HA -0.01 0.05 0.40 -0.75 4.13 3.82 2jc3D1 VAL 260 HB -0.02 0.08 0.06 -0.04 2.12 2.20 2jc3D1 VAL 260 HG13 -0.01 0.00 -0.15 -0.04 0.97 0.77 2jc3D1 VAL 260 HG23 -0.01 0.02 -0.09 -0.04 0.95 0.83 2jc3D1 ALA 261 H -0.02 0.59 -0.22 -0.55 8.40 8.20 2jc3D1 ALA 261 HA -0.02 0.03 0.34 -0.75 4.34 3.94 2jc3D1 ALA 261 HB3 -0.01 0.04 0.03 -0.04 1.41 1.42 2jc3D1 GLY 262 H -0.02 0.47 -0.36 -0.55 8.43 7.98 2jc3D1 GLY 262 HA2 -0.01 0.02 0.36 -0.51 4.01 3.87 2jc3D1 GLY 262 HA3 -0.01 0.04 0.20 -0.51 4.01 3.72 2jc3D1 ALA 263 H -0.02 0.44 -0.23 -0.55 8.40 8.05 2jc3D1 ALA 263 HA -0.01 0.01 0.31 -0.75 4.34 3.90 2jc3D1 ALA 263 HB3 -0.00 0.01 -0.01 -0.04 1.41 1.37 2jc3D1 LEU 264 H -0.02 0.54 -0.38 -0.55 8.37 7.96 2jc3D1 LEU 264 HA -0.02 0.03 0.39 -0.75 4.35 3.99 2jc3D1 LEU 264 HB2 -0.02 0.17 0.14 -0.04 1.64 1.89 2jc3D1 LEU 264 HB3 -0.02 -0.05 -0.01 -0.04 1.64 1.51 2jc3D1 LEU 264 HG -0.02 0.14 -0.05 -0.04 1.64 1.67 2jc3D1 LEU 264 HD13 -0.02 -0.04 -0.10 -0.04 0.93 0.74 2jc3D1 LEU 264 HD23 -0.02 -0.02 -0.10 -0.04 0.89 0.71 2jc3D1 ARG 265 H -0.01 0.40 -0.18 -0.55 8.46 8.11 2jc3D1 ARG 265 HA -0.01 0.01 0.37 -0.75 4.34 3.95 2jc3D1 ARG 265 HB2 -0.01 0.12 0.12 -0.04 1.90 2.09 2jc3D1 ARG 265 HB3 -0.00 -0.02 -0.00 -0.04 1.80 1.73 2jc3D1 ARG 265 HG2 -0.01 -0.03 0.04 -0.04 1.67 1.64 2jc3D1 ARG 265 HG3 -0.00 -0.00 0.02 -0.04 1.67 1.65 2jc3D1 ARG 265 HD2 -0.00 0.02 0.01 -0.04 3.22 3.20 2jc3D1 ARG 265 HD3 -0.00 -0.05 -0.01 -0.04 3.22 3.12 2jc3D1 VAL 266 H -0.03 0.46 -0.21 -0.55 8.24 7.91 2jc3D1 VAL 266 HA -0.07 0.03 0.32 -0.75 4.13 3.66 2jc3D1 VAL 266 HB -0.08 0.05 0.08 -0.04 2.12 2.13 2jc3D1 VAL 266 HG13 -0.41 -0.00 -0.22 -0.04 0.97 0.30 2jc3D1 VAL 266 HG23 -0.00 0.02 -0.06 -0.04 0.95 0.86 2jc3D1 ALA 267 H -0.05 0.67 -0.13 -0.55 8.40 8.34 2jc3D1 ALA 267 HA -0.06 0.04 0.30 -0.75 4.34 3.86 2jc3D1 ALA 267 HB3 -0.02 -0.01 0.01 -0.04 1.41 1.35 2jc3D1 ARG 268 H -0.03 0.65 -0.19 -0.55 8.46 8.34 2jc3D1 ARG 268 HA -0.01 -0.04 0.38 -0.75 4.34 3.92 2jc3D1 ARG 268 HB2 -0.02 0.10 0.13 -0.04 1.90 2.07 2jc3D1 ARG 268 HB3 -0.01 -0.06 -0.01 -0.04 1.80 1.67 2jc3D1 ARG 268 HG2 -0.01 -0.08 0.03 -0.04 1.67 1.57 2jc3D1 ARG 268 HG3 -0.02 0.15 0.06 -0.04 1.67 1.82 2jc3D1 ARG 268 HD2 -0.01 -0.01 -0.02 -0.04 3.22 3.14 2jc3D1 ARG 268 HD3 -0.01 -0.06 -0.04 -0.04 3.22 3.07 2jc3D1 ALA 269 H -0.03 0.50 -0.21 -0.55 8.40 8.12 2jc3D1 ALA 269 HA -0.00 0.04 0.59 -0.75 4.34 4.22 2jc3D1 ALA 269 HB3 -0.00 -0.03 0.09 -0.04 1.41 1.43 2jc3D1 THR 270 H -0.03 0.35 -0.59 -0.55 8.28 7.46 2jc3D1 THR 270 HA 0.01 0.16 0.90 -0.75 4.39 4.71 2jc3D1 THR 270 HB -0.11 -0.06 0.07 -0.04 4.32 4.17 2jc3D1 THR 270 HG23 0.12 0.00 -0.08 -0.04 1.22 1.22 2jc3D1 PRO 271 HA 0.01 -0.03 0.46 -0.51 4.44 4.37 2jc3D1 PRO 271 HB2 0.02 -0.04 0.07 -0.04 2.28 2.30 2jc3D1 PRO 271 HB3 0.01 0.10 0.16 -0.04 2.02 2.26 2jc3D1 PRO 271 HG2 0.01 -0.03 0.06 -0.04 2.03 2.04 2jc3D1 PRO 271 HG3 0.01 0.03 0.08 -0.04 2.03 2.10 2jc3D1 PRO 271 HD2 0.02 0.07 0.11 -0.04 3.68 3.83 2jc3D1 PRO 271 HD3 0.01 0.19 -0.25 -0.04 3.65 3.55 2jc3D1 GLY 272 H 0.02 0.10 -0.03 -0.55 8.43 7.98 2jc3D1 GLY 272 HA2 0.04 0.15 0.06 -0.51 4.01 3.75 2jc3D1 GLY 272 HA3 0.04 0.03 0.38 -0.51 4.01 3.95 2jc3D1 ALA 273 H 0.03 0.45 -0.25 -0.55 8.40 8.09 2jc3D1 ALA 273 HA 0.15 0.06 0.41 -0.75 4.34 4.21 2jc3D1 ALA 273 HB3 -0.03 -0.02 -0.01 -0.04 1.41 1.31 2jc3D1 ILE 274 H 0.19 0.16 0.14 -0.55 8.25 8.19 2jc3D1 ILE 274 HA 0.20 0.15 0.90 -0.75 4.18 4.69 2jc3D1 ILE 274 HB 0.09 -0.01 0.24 -0.04 1.89 2.18 2jc3D1 ILE 274 HG12 0.10 0.08 -0.04 -0.04 1.49 1.59 2jc3D1 ILE 274 HG13 0.05 0.06 -0.01 -0.04 1.21 1.28 2jc3D1 ILE 274 HG23 0.08 -0.03 -0.18 -0.04 0.93 0.76 2jc3D1 ILE 274 HD13 0.16 0.01 -0.07 -0.04 0.88 0.93 2jc3D1 VAL 275 H 0.18 0.68 0.16 -0.55 8.24 8.71 2jc3D1 VAL 275 HA 0.20 0.15 0.82 -0.75 4.13 4.55 2jc3D1 VAL 275 HB 0.08 -0.03 0.10 -0.04 2.12 2.23 2jc3D1 VAL 275 HG13 0.06 -0.03 -0.16 -0.04 0.97 0.80 2jc3D1 VAL 275 HG23 -0.02 0.03 -0.14 -0.04 0.95 0.78 2jc3D1 VAL 276 H 0.20 0.58 0.37 -0.55 8.24 8.83 2jc3D1 VAL 276 HA 0.24 0.27 1.01 -0.75 4.13 4.90 2jc3D1 VAL 276 HB 0.34 0.02 0.21 -0.04 2.12 2.65 2jc3D1 VAL 276 HG13 0.25 -0.04 -0.20 -0.04 0.97 0.94 2jc3D1 VAL 276 HG23 0.12 0.02 -0.14 -0.04 0.95 0.91 2jc3D1 ALA 277 H 0.11 0.81 0.38 -0.55 8.40 9.15 2jc3D1 ALA 277 HA -0.17 0.29 1.10 -0.75 4.34 4.82 2jc3D1 ALA 277 HB3 -0.02 -0.02 -0.10 -0.04 1.41 1.23 2jc3D1 ILE 278 H -0.15 0.38 0.27 -0.55 8.25 8.20 2jc3D1 ILE 278 HA 0.06 0.15 0.78 -0.75 4.18 4.41 2jc3D1 ILE 278 HB -0.04 -0.10 0.23 -0.04 1.89 1.94 2jc3D1 ILE 278 HG12 -0.09 0.14 -0.01 -0.04 1.49 1.49 2jc3D1 ILE 278 HG13 0.15 -0.09 -0.02 -0.04 1.21 1.20 2jc3D1 ILE 278 HG23 0.06 -0.04 -0.21 -0.04 0.93 0.70 2jc3D1 ILE 278 HD13 0.25 0.02 -0.06 -0.04 0.88 1.05 2jc3D1 ILE 279 H 0.05 0.75 0.32 -0.55 8.25 8.82 2jc3D1 ILE 279 HA 0.01 0.04 0.74 -0.75 4.18 4.21 2jc3D1 ILE 279 HB 0.04 0.09 0.15 -0.04 1.89 2.13 2jc3D1 ILE 279 HG12 0.04 0.04 -0.17 -0.04 1.49 1.35 2jc3D1 ILE 279 HG13 0.03 0.06 -0.16 -0.04 1.21 1.10 2jc3D1 ILE 279 HG23 0.01 -0.03 -0.12 -0.04 0.93 0.75 2jc3D1 ILE 279 HD13 0.00 0.01 -0.10 -0.04 0.88 0.75 2jc3D1 CYS 280 H 0.01 0.14 0.03 -0.55 8.50 8.13 2jc3D1 CYS 280 HA 0.05 0.09 0.45 -0.75 4.58 4.41 2jc3D1 CYS 280 HB2 0.04 -0.04 0.04 -0.04 2.97 2.97 2jc3D1 CYS 280 HB3 0.05 -0.07 0.07 -0.04 2.97 2.98 2jc3D1 ASP 281 H 0.02 0.16 0.01 -0.55 8.40 8.04 2jc3D1 ASP 281 HA 0.05 0.23 0.50 -0.75 4.63 4.65 2jc3D1 ASP 281 HB2 0.10 0.16 0.29 -0.04 2.71 3.22 2jc3D1 ASP 281 HB3 0.08 -0.04 0.08 -0.04 2.70 2.78 2jc3D1 ARG 282 H 0.04 0.35 0.28 -0.55 8.46 8.58 2jc3D1 ARG 282 HA -0.07 0.32 0.82 -0.75 4.34 4.66 2jc3D1 ARG 282 HB2 0.03 -0.00 0.16 -0.04 1.90 2.04 2jc3D1 ARG 282 HB3 0.00 -0.06 0.19 -0.04 1.80 1.89 2jc3D1 ARG 282 HG2 0.04 0.06 0.03 -0.04 1.67 1.76 2jc3D1 ARG 282 HG3 0.04 -0.06 0.06 -0.04 1.67 1.66 2jc3D1 ARG 282 HD2 0.06 0.05 0.05 -0.04 3.22 3.33 2jc3D1 ARG 282 HD3 0.08 -0.03 0.04 -0.04 3.22 3.27 2jc3D1 GLY 283 H -0.77 0.46 -0.07 -0.55 8.43 7.50 2jc3D1 GLY 283 HA2 -0.29 0.05 0.14 -0.51 4.01 3.40 2jc3D1 GLY 283 HA3 -1.96 0.15 0.06 -0.51 4.01 1.75 2jc3D1 ASP 284 H -0.09 0.13 -0.22 -0.55 8.40 7.67 2jc3D1 ASP 284 HA 0.26 0.10 0.29 -0.75 4.63 4.52 2jc3D1 ASP 284 HB2 0.07 -0.03 0.06 -0.04 2.71 2.76 2jc3D1 ASP 284 HB3 0.09 0.08 -0.01 -0.04 2.70 2.82 2jc3D1 ARG 285 H 0.04 0.16 -0.20 -0.55 8.46 7.89 2jc3D1 ARG 285 HA -0.02 0.13 0.40 -0.75 4.34 4.10 2jc3D1 ARG 285 HB2 -0.21 -0.02 -0.01 -0.04 1.90 1.62 2jc3D1 ARG 285 HB3 -0.16 -0.01 0.11 -0.04 1.80 1.71 2jc3D1 ARG 285 HG2 -0.01 0.05 -0.05 -0.04 1.67 1.63 2jc3D1 ARG 285 HG3 -0.00 -0.02 0.00 -0.04 1.67 1.61 2jc3D1 ARG 285 HD2 -0.04 -0.03 -0.01 -0.04 3.22 3.10 2jc3D1 ARG 285 HD3 0.01 0.10 -0.02 -0.04 3.22 3.26 2jc3D1 TYR 286 H 0.22 0.62 -0.60 -0.55 8.29 7.99 2jc3D1 TYR 286 HA 0.06 0.15 0.89 -0.75 4.56 4.90 2jc3D1 TYR 286 HB2 0.21 0.25 0.04 -0.04 3.06 3.52 2jc3D1 TYR 286 HB3 0.15 -0.06 0.06 -0.04 2.98 3.09 2jc3D1 TYR 286 HD2 -0.01 0.09 -0.05 -0.04 7.15 7.14 2jc3D1 TYR 286 HE2 -0.02 0.06 -0.01 -0.04 6.85 6.84 2jc3D1 LEU 287 H 0.20 0.47 0.03 -0.55 8.37 8.52 2jc3D1 LEU 287 HA 0.29 -0.00 0.36 -0.75 4.35 4.24 2jc3D1 LEU 287 HB2 0.11 0.08 0.18 -0.04 1.64 1.97 2jc3D1 LEU 287 HB3 0.10 0.06 0.03 -0.04 1.64 1.79 2jc3D1 LEU 287 HG 0.28 0.01 0.03 -0.04 1.64 1.92 2jc3D1 LEU 287 HD13 0.07 0.01 0.02 -0.04 0.93 1.00 2jc3D1 LEU 287 HD23 0.07 -0.01 0.00 -0.04 0.89 0.92 2jc3D1 SER 288 H 0.07 0.12 -0.23 -0.55 8.46 7.88 2jc3D1 SER 288 HA 0.06 0.18 0.34 -0.75 4.49 4.31 2jc3D1 SER 288 HB2 0.03 0.01 0.11 -0.04 3.95 4.06 2jc3D1 SER 288 HB3 0.03 0.01 0.06 -0.04 3.93 4.00 2jc3D1 THR 289 H 0.11 0.43 -0.53 -0.55 8.28 7.74 2jc3D1 THR 289 HA 0.04 0.14 0.72 -0.75 4.39 4.54 2jc3D1 THR 289 HB 0.06 -0.02 0.16 -0.04 4.32 4.48 2jc3D1 THR 289 HG23 0.02 -0.03 0.01 -0.04 1.22 1.18 2jc3D1 GLY 290 H 0.12 0.41 -0.17 -0.55 8.43 8.24 2jc3D1 GLY 290 HA2 0.09 0.21 0.25 -0.51 4.01 4.05 2jc3D1 GLY 290 HA3 0.05 0.12 0.41 -0.51 4.01 4.08 2jc3D1 VAL 291 H 0.09 0.03 -0.36 -0.55 8.24 7.46 2jc3D1 VAL 291 HA -0.03 0.10 0.34 -0.75 4.13 3.78 2jc3D1 VAL 291 HB -0.18 -0.03 0.08 -0.04 2.12 1.96 2jc3D1 VAL 291 HG13 0.02 -0.01 0.02 -0.04 0.97 0.96 2jc3D1 VAL 291 HG23 -0.04 -0.01 -0.09 -0.04 0.95 0.78 2jc3D1 PHE 292 H 0.24 -0.02 -0.52 -0.55 8.34 7.48 2jc3D1 PHE 292 HA 0.06 0.15 0.79 -0.75 4.62 4.87 2jc3D1 PHE 292 HB2 0.14 -0.03 0.10 -0.04 3.15 3.32 2jc3D1 PHE 292 HB3 0.10 0.04 0.09 -0.04 3.06 3.25 2jc3D1 PHE 292 HD2 0.15 0.01 -0.11 -0.04 7.28 7.30 2jc3D1 PHE 292 HE2 0.03 -0.02 -0.05 -0.04 7.38 7.29 2jc3D1 PHE 292 HZ -0.12 0.19 0.04 -0.04 7.32 7.38 2jc3D1 GLY 293 H 0.31 -0.03 -0.00 -0.55 8.43 8.17 2jc3D1 GLY 293 HA2 0.10 0.07 0.40 -0.51 4.01 4.07 2jc3D1 GLY 293 HA3 0.10 -0.13 0.17 -0.51 4.01 3.64