============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. PHE 10 1.000 -10.152 16.695 93.087 -99.200 -91.000 TRP 28 1.040 -9.421 13.210 89.929 -99.200 -91.000 TRP6 28 1.020 -9.780 14.982 88.439 -99.200 -91.000 PHE 42 1.000 -0.434 18.265 90.208 -99.200 -91.000 TYR 69 0.840 0.281 17.235 76.326 -99.200 -91.000 HIS 72 0.900 -1.169 15.299 82.771 -99.200 -91.000 TYR 86 0.840 -21.458 9.962 78.647 -99.200 -91.000 TYR 88 0.840 -15.382 18.569 81.773 -99.200 -91.000 TRP 91 1.040 -18.785 24.283 90.428 -99.200 -91.000 TRP6 91 1.020 -19.782 26.422 90.418 -99.200 -91.000 PHE 103 1.000 -11.676 23.830 83.080 -99.200 -91.000 HIS 110 0.900 -2.429 10.737 74.484 -99.200 -91.000 TYR 113 0.840 -14.408 10.895 72.731 -99.200 -91.000 HIS 117 0.900 -7.548 25.741 73.187 -99.200 -91.000 TRP 125 1.040 -14.739 28.357 94.529 -99.200 -91.000 TRP6 125 1.020 -13.469 26.577 93.709 -99.200 -91.000 PHE 128 1.000 -14.638 27.881 83.707 -99.200 -91.000 PHE 130 1.000 -16.473 19.937 77.508 -99.200 -91.000 PHE 132 1.000 -17.894 14.029 76.712 -99.200 -91.000 HIS 146 0.900 -4.482 20.238 77.983 -99.200 -91.000 PHE 147 1.000 -4.696 22.332 86.346 -99.200 -91.000 PHE 149 1.000 -2.750 26.916 78.951 -99.200 -91.000 TYR 158 0.840 -7.052 27.460 95.292 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3jxsA1 MET 1 HA -0.01 -0.05 0.18 -0.75 4.52 3.89 3jxsA1 MET 1 HB2 -0.00 -0.04 -0.19 -0.04 2.15 1.88 3jxsA1 MET 1 HB3 -0.00 -0.03 -0.11 -0.04 2.03 1.85 3jxsA1 MET 1 HG2 -0.00 0.01 0.00 -0.04 2.63 2.59 3jxsA1 MET 1 HG3 0.00 -0.00 -0.04 -0.04 2.56 2.48 3jxsA1 MET 1 HE3 -0.01 0.00 -0.02 -0.04 2.10 2.03 3jxsA1 LEU 2 H -0.00 0.11 0.05 -0.55 8.37 7.98 3jxsA1 LEU 2 HA 0.00 0.14 0.65 -0.75 4.35 4.39 3jxsA1 LEU 2 HB2 -0.00 -0.01 0.15 -0.04 1.64 1.74 3jxsA1 LEU 2 HB3 0.01 -0.10 0.30 -0.04 1.64 1.81 3jxsA1 LEU 2 HG 0.02 0.03 -0.03 -0.04 1.64 1.62 3jxsA1 LEU 2 HD13 0.00 0.02 0.01 -0.04 0.93 0.91 3jxsA1 LEU 2 HD23 -0.01 -0.01 0.03 -0.04 0.89 0.86 3jxsA1 VAL 3 H -0.00 0.28 0.18 -0.55 8.24 8.15 3jxsA1 VAL 3 HA 0.01 0.15 0.58 -0.75 4.13 4.11 3jxsA1 VAL 3 HB -0.02 0.06 0.11 -0.04 2.12 2.23 3jxsA1 VAL 3 HG13 -0.04 -0.07 0.02 -0.04 0.97 0.84 3jxsA1 VAL 3 HG23 -0.01 0.07 -0.13 -0.04 0.95 0.84 3jxsA1 ALA 4 H -0.03 0.63 0.43 -0.55 8.40 8.89 3jxsA1 ALA 4 HA -0.04 0.18 0.60 -0.75 4.34 4.33 3jxsA1 ALA 4 HB3 -0.15 -0.04 0.03 -0.04 1.41 1.21 3jxsA1 ASN 5 H -0.09 -0.02 0.08 -0.55 8.53 7.94 3jxsA1 ASN 5 HA -0.15 0.30 0.84 -0.75 4.76 5.00 3jxsA1 ASN 5 HB2 -0.30 0.10 0.05 -0.04 2.88 2.68 3jxsA1 ASN 5 HB3 -0.20 -0.04 -0.01 -0.04 2.79 2.50 3jxsA1 ASN 5 HD21 -0.09 0.47 -0.12 -0.04 7.03 7.25 3jxsA1 ASN 5 HD22 -0.21 0.07 -0.17 -0.04 7.74 7.39 3jxsA1 ILE 6 H -0.20 0.29 0.16 -0.55 8.25 7.96 3jxsA1 ILE 6 HA -0.05 0.11 0.87 -0.75 4.18 4.36 3jxsA1 ILE 6 HB -0.09 0.06 0.11 -0.04 1.89 1.92 3jxsA1 ILE 6 HG12 -0.03 -0.00 -0.05 -0.04 1.49 1.36 3jxsA1 ILE 6 HG13 -0.07 0.02 -0.33 -0.04 1.21 0.79 3jxsA1 ILE 6 HG23 -0.00 -0.01 -0.20 -0.04 0.93 0.68 3jxsA1 ILE 6 HD13 -0.04 0.01 0.01 -0.04 0.88 0.82 3jxsA1 ASN 7 H -0.00 0.17 0.12 -0.55 8.53 8.26 3jxsA1 ASN 7 HA 0.03 -0.10 0.33 -0.75 4.76 4.27 3jxsA1 ASN 7 HB2 0.08 -0.04 -0.16 -0.04 2.88 2.72 3jxsA1 ASN 7 HB3 0.18 0.49 -0.04 -0.04 2.79 3.38 3jxsA1 ASN 7 HD21 0.20 -0.04 -0.04 -0.04 7.03 7.11 3jxsA1 ASN 7 HD22 0.27 0.54 0.02 -0.04 7.74 8.53 3jxsA1 GLY 8 H -0.02 0.13 -0.28 -0.55 8.43 7.73 3jxsA1 GLY 8 HA2 0.15 0.14 0.26 -0.51 4.01 4.05 3jxsA1 GLY 8 HA3 0.00 0.36 0.23 -0.51 4.01 4.09 3jxsA1 GLY 9 H -0.05 0.00 -0.31 -0.55 8.43 7.53 3jxsA1 GLY 9 HA2 -0.00 -0.12 0.85 -0.51 4.01 4.23 3jxsA1 GLY 9 HA3 0.01 0.05 0.33 -0.51 4.01 3.89 3jxsA1 PHE 10 H -0.35 0.47 -0.26 -0.55 8.34 7.65 3jxsA1 PHE 10 HA 0.09 0.11 0.27 -0.75 4.62 4.33 3jxsA1 PHE 10 HB2 0.01 0.20 -0.13 -0.04 3.15 3.19 3jxsA1 PHE 10 HB3 -0.02 0.01 0.07 -0.04 3.06 3.08 3jxsA1 PHE 10 HD2 -0.11 0.06 -0.21 -0.04 7.28 6.98 3jxsA1 PHE 10 HE2 -0.83 0.00 -0.16 -0.04 7.38 6.35 3jxsA1 PHE 10 HZ -1.23 -0.01 -0.11 -0.04 7.32 5.94 3jxsA1 GLU 11 H 0.06 -0.05 -0.37 -0.55 8.60 7.69 3jxsA1 GLU 11 HA 0.07 0.14 0.12 -0.75 4.29 3.87 3jxsA1 GLU 11 HB2 0.03 -0.07 -0.02 -0.04 2.09 2.00 3jxsA1 GLU 11 HB3 0.03 0.04 0.03 -0.04 1.99 2.04 3jxsA1 GLU 11 HG2 0.04 -0.03 -0.12 -0.04 2.34 2.19 3jxsA1 GLU 11 HG3 0.01 -0.01 -0.04 -0.04 2.34 2.27 3jxsA1 SER 12 H 0.08 -0.05 -0.29 -0.55 8.46 7.65 3jxsA1 SER 12 HA 0.05 0.13 0.56 -0.75 4.49 4.48 3jxsA1 SER 12 HB2 0.08 -0.00 0.01 -0.04 3.95 4.00 3jxsA1 SER 12 HB3 0.06 0.04 0.08 -0.04 3.93 4.06 3jxsA1 THR 13 H 0.11 0.41 -0.38 -0.55 8.28 7.86 3jxsA1 THR 13 HA 0.07 0.15 0.60 -0.75 4.39 4.46 3jxsA1 THR 13 HB 0.13 0.10 0.08 -0.04 4.32 4.59 3jxsA1 THR 13 HG23 0.06 0.08 -0.00 -0.04 1.22 1.32 3jxsA1 PRO 14 HA 0.03 -0.01 0.49 -0.51 4.44 4.44 3jxsA1 PRO 14 HB2 0.02 0.13 -0.00 -0.04 2.28 2.39 3jxsA1 PRO 14 HB3 0.02 -0.03 0.13 -0.04 2.02 2.11 3jxsA1 PRO 14 HG2 0.03 0.04 0.09 -0.04 2.03 2.14 3jxsA1 PRO 14 HG3 0.03 -0.00 0.11 -0.04 2.03 2.12 3jxsA1 PRO 14 HD2 0.05 0.09 0.28 -0.04 3.68 4.05 3jxsA1 PRO 14 HD3 0.04 0.17 0.24 -0.04 3.65 4.06 3jxsA1 ALA 15 H 0.02 0.02 0.17 -0.55 8.40 8.07 3jxsA1 ALA 15 HA 0.01 0.13 0.51 -0.75 4.34 4.23 3jxsA1 ALA 15 HB3 0.01 -0.02 0.10 -0.04 1.41 1.46 3jxsA1 GLY 16 H -0.00 0.55 0.38 -0.55 8.43 8.81 3jxsA1 GLY 16 HA2 0.00 -0.06 0.35 -0.51 4.01 3.80 3jxsA1 GLY 16 HA3 0.00 0.17 0.69 -0.51 4.01 4.37 3jxsA1 VAL 17 H -0.00 0.09 0.16 -0.55 8.24 7.94 3jxsA1 VAL 17 HA -0.00 0.12 0.67 -0.75 4.13 4.16 3jxsA1 VAL 17 HB 0.00 -0.05 0.11 -0.04 2.12 2.15 3jxsA1 VAL 17 HG13 0.01 0.03 -0.11 -0.04 0.97 0.86 3jxsA1 VAL 17 HG23 -0.01 -0.01 0.06 -0.04 0.95 0.95 3jxsA1 VAL 18 H 0.03 0.65 0.34 -0.55 8.24 8.70 3jxsA1 VAL 18 HA 0.00 0.09 0.79 -0.75 4.13 4.26 3jxsA1 VAL 18 HB 0.01 -0.03 0.07 -0.04 2.12 2.13 3jxsA1 VAL 18 HG13 -0.05 -0.04 -0.26 -0.04 0.97 0.57 3jxsA1 VAL 18 HG23 -0.03 0.03 -0.12 -0.04 0.95 0.80 3jxsA1 THR 19 H 0.01 0.15 0.15 -0.55 8.28 8.04 3jxsA1 THR 19 HA 0.01 0.27 0.95 -0.75 4.39 4.87 3jxsA1 THR 19 HB 0.01 -0.01 0.10 -0.04 4.32 4.38 3jxsA1 THR 19 HG23 0.01 0.04 -0.11 -0.04 1.22 1.11 3jxsA1 ASP 20 H -0.00 0.13 -0.02 -0.55 8.40 7.96 3jxsA1 ASP 20 HA 0.00 0.20 0.85 -0.75 4.63 4.93 3jxsA1 ASP 20 HB2 0.01 0.11 0.05 -0.04 2.71 2.84 3jxsA1 ASP 20 HB3 0.01 -0.00 0.25 -0.04 2.70 2.92 3jxsA1 LEU 21 H -0.02 0.28 -0.05 -0.55 8.37 8.03 3jxsA1 LEU 21 HA -0.13 0.09 0.27 -0.75 4.35 3.83 3jxsA1 LEU 21 HB2 -0.05 -0.01 0.04 -0.04 1.64 1.58 3jxsA1 LEU 21 HB3 -0.17 0.11 -0.11 -0.04 1.64 1.43 3jxsA1 LEU 21 HG -0.03 0.01 -0.12 -0.04 1.64 1.46 3jxsA1 LEU 21 HD13 0.00 0.00 -0.13 -0.04 0.93 0.77 3jxsA1 LEU 21 HD23 -0.17 0.00 -0.16 -0.04 0.89 0.53 3jxsA1 ALA 22 H -0.00 0.01 -0.13 -0.55 8.40 7.73 3jxsA1 ALA 22 HA 0.03 0.14 0.62 -0.75 4.34 4.37 3jxsA1 ALA 22 HB3 0.02 -0.00 0.05 -0.04 1.41 1.44 3jxsA1 GLU 23 H 0.02 -0.08 -0.14 -0.55 8.60 7.85 3jxsA1 GLU 23 HA 0.05 0.36 0.94 -0.75 4.29 4.89 3jxsA1 GLU 23 HB2 0.02 -0.06 -0.01 -0.04 2.09 2.01 3jxsA1 GLU 23 HB3 0.03 0.02 0.09 -0.04 1.99 2.09 3jxsA1 GLU 23 HG2 0.03 0.16 -0.11 -0.04 2.34 2.38 3jxsA1 GLU 23 HG3 0.03 -0.12 -0.30 -0.04 2.34 1.91 3jxsA1 GLY 24 H 0.02 0.31 -0.01 -0.55 8.43 8.20 3jxsA1 GLY 24 HA2 0.03 0.04 0.45 -0.51 4.01 4.02 3jxsA1 GLY 24 HA3 0.02 -0.01 0.36 -0.51 4.01 3.86 3jxsA1 VAL 25 H 0.08 0.23 -0.41 -0.55 8.24 7.60 3jxsA1 VAL 25 HA 0.12 0.14 0.83 -0.75 4.13 4.47 3jxsA1 VAL 25 HB 0.16 -0.00 -0.01 -0.04 2.12 2.23 3jxsA1 VAL 25 HG13 0.23 0.03 -0.12 -0.04 0.97 1.07 3jxsA1 VAL 25 HG23 -0.01 -0.01 -0.22 -0.04 0.95 0.67 3jxsA1 GLU 26 H 0.14 0.12 -0.04 -0.55 8.60 8.27 3jxsA1 GLU 26 HA 0.11 0.05 0.41 -0.75 4.29 4.11 3jxsA1 GLU 26 HB2 0.08 0.06 0.07 -0.04 2.09 2.26 3jxsA1 GLU 26 HB3 0.11 -0.07 0.05 -0.04 1.99 2.04 3jxsA1 GLU 26 HG2 0.06 0.02 -0.17 -0.04 2.34 2.21 3jxsA1 GLU 26 HG3 0.05 0.01 0.05 -0.04 2.34 2.41 3jxsA1 GLY 27 H 0.07 0.13 0.23 -0.55 8.43 8.32 3jxsA1 GLY 27 HA2 -0.07 0.04 0.33 -0.51 4.01 3.80 3jxsA1 GLY 27 HA3 -0.06 0.14 0.35 -0.51 4.01 3.94 3jxsA1 TRP 28 H 0.25 0.44 -0.05 -0.55 7.97 8.07 3jxsA1 TRP 28 HA 0.07 0.17 1.11 -0.75 4.62 5.21 3jxsA1 TRP 28 HB2 0.11 0.05 -0.14 -0.04 3.23 3.21 3jxsA1 TRP 28 HB3 0.12 -0.09 -0.14 -0.04 3.23 3.08 3jxsA1 TRP 28 HD1 0.05 0.33 -0.26 -0.04 7.22 7.30 3jxsA1 TRP 28 HE1 -0.41 0.25 -0.07 -0.04 10.20 9.93 3jxsA1 TRP 28 HE3 0.21 -0.05 -0.50 -0.04 7.59 7.20 3jxsA1 TRP 28 HZ2 -0.21 0.03 0.02 -0.04 7.44 7.24 3jxsA1 TRP 28 HZ3 0.28 0.10 -0.21 -0.04 7.13 7.26 3jxsA1 TRP 28 HH2 0.22 -0.03 -0.04 -0.04 7.19 7.30 3jxsA1 ASP 29 H 0.29 0.62 0.32 -0.55 8.40 9.09 3jxsA1 ASP 29 HA 0.12 0.28 0.87 -0.75 4.63 5.14 3jxsA1 ASP 29 HB2 0.15 -0.08 0.08 -0.04 2.71 2.83 3jxsA1 ASP 29 HB3 0.14 -0.02 -0.05 -0.04 2.70 2.73 3jxsA1 LEU 30 H -0.04 0.71 0.24 -0.55 8.37 8.74 3jxsA1 LEU 30 HA -0.19 0.26 0.95 -0.75 4.35 4.61 3jxsA1 LEU 30 HB2 -0.55 -0.10 0.15 -0.04 1.64 1.09 3jxsA1 LEU 30 HB3 -1.43 0.04 0.14 -0.04 1.64 0.35 3jxsA1 LEU 30 HG -0.12 0.06 -0.12 -0.04 1.64 1.41 3jxsA1 LEU 30 HD13 -0.45 -0.02 -0.07 -0.04 0.93 0.35 3jxsA1 LEU 30 HD23 -0.09 0.01 -0.12 -0.04 0.89 0.65 3jxsA1 ASN 31 H -0.59 0.48 0.28 -0.55 8.53 8.14 3jxsA1 ASN 31 HA -0.11 0.03 0.02 -0.75 4.76 3.95 3jxsA1 ASN 31 HB2 0.03 0.06 -0.20 -0.04 2.88 2.74 3jxsA1 ASN 31 HB3 0.00 -0.03 -0.03 -0.04 2.79 2.68 3jxsA1 ASN 31 HD21 0.07 -0.01 -0.02 -0.04 7.03 7.03 3jxsA1 ASN 31 HD22 0.14 -0.02 -0.07 -0.04 7.74 7.75 3jxsA1 VAL 32 H -0.01 0.24 0.16 -0.55 8.24 8.09 3jxsA1 VAL 32 HA 0.03 0.39 0.88 -0.75 4.13 4.68 3jxsA1 VAL 32 HB 0.03 -0.02 0.06 -0.04 2.12 2.15 3jxsA1 VAL 32 HG13 0.02 0.05 -0.02 -0.04 0.97 0.98 3jxsA1 VAL 32 HG23 0.13 0.00 -0.12 -0.04 0.95 0.92 3jxsA1 GLY 33 H 0.04 0.68 0.30 -0.55 8.43 8.90 3jxsA1 GLY 33 HA2 0.06 0.04 0.30 -0.51 4.01 3.91 3jxsA1 GLY 33 HA3 0.02 -0.10 0.35 -0.51 4.01 3.77 3jxsA1 SER 34 H 0.03 0.12 0.19 -0.55 8.46 8.25 3jxsA1 SER 34 HA 0.01 0.21 0.31 -0.75 4.49 4.27 3jxsA1 SER 34 HB2 0.01 0.06 0.12 -0.04 3.95 4.10 3jxsA1 SER 34 HB3 0.02 0.02 0.15 -0.04 3.93 4.08 3jxsA1 SER 35 H -0.01 -0.10 -0.43 -0.55 8.46 7.37 3jxsA1 SER 35 HA -0.02 0.17 0.41 -0.75 4.49 4.30 3jxsA1 SER 35 HB2 -0.04 0.07 0.08 -0.04 3.95 4.02 3jxsA1 SER 35 HB3 -0.03 0.02 0.04 -0.04 3.93 3.92 3jxsA1 VAL 36 H -0.01 0.46 -0.39 -0.55 8.24 7.74 3jxsA1 VAL 36 HA -0.03 0.20 0.47 -0.75 4.13 4.01 3jxsA1 VAL 36 HB -0.01 0.16 0.01 -0.04 2.12 2.24 3jxsA1 VAL 36 HG13 -0.03 -0.02 -0.45 -0.04 0.97 0.43 3jxsA1 VAL 36 HG23 -0.03 -0.06 -0.22 -0.04 0.95 0.59 3jxsA1 THR 37 H -0.02 0.15 0.09 -0.55 8.28 7.95 3jxsA1 THR 37 HA -0.01 0.26 0.70 -0.75 4.39 4.58 3jxsA1 THR 37 HB -0.01 -0.02 0.06 -0.04 4.32 4.31 3jxsA1 THR 37 HG23 -0.01 0.02 -0.13 -0.04 1.22 1.05 3jxsA1 ASN 38 H -0.03 0.03 -0.18 -0.55 8.53 7.81 3jxsA1 ASN 38 HA -0.02 0.22 0.78 -0.75 4.76 4.98 3jxsA1 ASN 38 HB2 -0.03 -0.06 -0.03 -0.04 2.88 2.72 3jxsA1 ASN 38 HB3 -0.03 -0.06 -0.12 -0.04 2.79 2.53 3jxsA1 ASN 38 HD21 -0.03 -0.05 0.03 -0.04 7.03 6.94 3jxsA1 ASN 38 HD22 -0.03 -0.03 0.04 -0.04 7.74 7.69 3jxsA1 PRO 39 HA -0.03 0.05 0.20 -0.51 4.44 4.15 3jxsA1 PRO 39 HB2 -0.01 0.14 0.01 -0.04 2.28 2.38 3jxsA1 PRO 39 HB3 -0.01 0.02 0.00 -0.04 2.02 1.99 3jxsA1 PRO 39 HG2 -0.02 0.02 0.02 -0.04 2.03 2.00 3jxsA1 PRO 39 HG3 -0.01 0.01 0.01 -0.04 2.03 2.00 3jxsA1 PRO 39 HD2 -0.02 0.07 0.11 -0.04 3.68 3.79 3jxsA1 PRO 39 HD3 -0.02 0.21 -0.19 -0.04 3.65 3.62 3jxsA1 PRO 40 HA -0.18 0.17 0.75 -0.51 4.44 4.67 3jxsA1 PRO 40 HB2 -0.60 0.03 -0.00 -0.04 2.28 1.67 3jxsA1 PRO 40 HB3 -0.25 -0.06 0.18 -0.04 2.02 1.84 3jxsA1 PRO 40 HG2 -0.05 0.00 -0.05 -0.04 2.03 1.90 3jxsA1 PRO 40 HG3 -0.07 0.00 0.08 -0.04 2.03 2.00 3jxsA1 PRO 40 HD2 -0.01 0.08 0.18 -0.04 3.68 3.90 3jxsA1 PRO 40 HD3 -0.05 0.12 0.16 -0.04 3.65 3.85 3jxsA1 VAL 41 H -0.29 0.46 0.35 -0.55 8.24 8.21 3jxsA1 VAL 41 HA -0.08 0.18 0.89 -0.75 4.13 4.37 3jxsA1 VAL 41 HB -0.15 -0.07 0.13 -0.04 2.12 2.00 3jxsA1 VAL 41 HG13 -0.06 -0.01 -0.14 -0.04 0.97 0.72 3jxsA1 VAL 41 HG23 -0.07 0.02 -0.11 -0.04 0.95 0.75 3jxsA1 PHE 42 H 0.12 0.25 0.17 -0.55 8.34 8.33 3jxsA1 PHE 42 HA -0.18 0.35 1.07 -0.75 4.62 5.10 3jxsA1 PHE 42 HB2 -0.09 -0.01 0.16 -0.04 3.15 3.16 3jxsA1 PHE 42 HB3 -0.15 0.01 0.01 -0.04 3.06 2.90 3jxsA1 PHE 42 HD2 -0.16 0.03 -0.08 -0.04 7.28 7.03 3jxsA1 PHE 42 HE2 -0.13 -0.00 -0.16 -0.04 7.38 7.05 3jxsA1 PHE 42 HZ -0.09 0.01 0.02 -0.04 7.32 7.21 3jxsA1 GLU 43 H -0.06 0.64 0.31 -0.55 8.60 8.94 3jxsA1 GLU 43 HA -0.02 0.15 0.99 -0.75 4.29 4.67 3jxsA1 GLU 43 HB2 -0.04 -0.02 -0.24 -0.04 2.09 1.76 3jxsA1 GLU 43 HB3 -0.05 -0.03 -0.02 -0.04 1.99 1.85 3jxsA1 GLU 43 HG2 -0.01 0.04 -0.62 -0.04 2.34 1.70 3jxsA1 GLU 43 HG3 -0.01 -0.04 -0.49 -0.04 2.34 1.76 3jxsA1 VAL 44 H -0.04 0.57 0.24 -0.55 8.24 8.46 3jxsA1 VAL 44 HA -0.14 0.26 1.11 -0.75 4.13 4.62 3jxsA1 VAL 44 HB -0.02 0.12 0.22 -0.04 2.12 2.40 3jxsA1 VAL 44 HG13 0.01 0.01 -0.19 -0.04 0.97 0.76 3jxsA1 VAL 44 HG23 -0.12 -0.03 -0.03 -0.04 0.95 0.73 3jxsA1 LEU 45 H -0.01 0.70 0.35 -0.55 8.37 8.86 3jxsA1 LEU 45 HA 0.02 0.10 0.93 -0.75 4.35 4.64 3jxsA1 LEU 45 HB2 0.07 -0.02 0.03 -0.04 1.64 1.68 3jxsA1 LEU 45 HB3 0.05 0.03 -0.19 -0.04 1.64 1.48 3jxsA1 LEU 45 HG 0.06 0.04 -0.18 -0.04 1.64 1.53 3jxsA1 LEU 45 HD13 0.17 -0.01 -0.14 -0.04 0.93 0.92 3jxsA1 LEU 45 HD23 0.03 0.01 -0.14 -0.04 0.89 0.75 3jxsA1 GLU 46 H 0.02 0.13 0.18 -0.55 8.60 8.38 3jxsA1 GLU 46 HA 0.02 0.42 1.04 -0.75 4.29 5.02 3jxsA1 GLU 46 HB2 0.02 -0.04 0.13 -0.04 2.09 2.16 3jxsA1 GLU 46 HB3 0.01 -0.06 0.19 -0.04 1.99 2.09 3jxsA1 GLU 46 HG2 0.01 -0.05 -0.11 -0.04 2.34 2.14 3jxsA1 GLU 46 HG3 0.02 0.15 0.06 -0.04 2.34 2.53 3jxsA1 THR 47 H 0.02 0.85 0.27 -0.55 8.28 8.88 3jxsA1 THR 47 HA 0.01 0.12 0.84 -0.75 4.39 4.60 3jxsA1 THR 47 HB 0.02 0.09 -0.27 -0.04 4.32 4.12 3jxsA1 THR 47 HG23 0.05 0.05 -0.36 -0.04 1.22 0.92 3jxsA1 SER 48 H 0.00 0.16 0.13 -0.55 8.46 8.20 3jxsA1 SER 48 HA -0.02 0.18 0.69 -0.75 4.49 4.59 3jxsA1 SER 48 HB2 -0.02 0.04 0.08 -0.04 3.95 4.02 3jxsA1 SER 48 HB3 -0.01 0.01 0.11 -0.04 3.93 3.99 3jxsA1 ASP 49 H 0.02 -0.01 -0.34 -0.55 8.40 7.52 3jxsA1 ASP 49 HA 0.05 0.17 0.47 -0.75 4.63 4.56 3jxsA1 ASP 49 HB2 0.04 -0.05 -0.00 -0.04 2.71 2.65 3jxsA1 ASP 49 HB3 0.09 0.00 -0.07 -0.04 2.70 2.68 3jxsA1 ALA 50 H -0.07 0.22 -0.84 -0.55 8.40 7.16 3jxsA1 ALA 50 HA -0.25 0.12 0.46 -0.75 4.34 3.92 3jxsA1 ALA 50 HB3 -0.08 0.08 -0.31 -0.04 1.41 1.06 3jxsA1 PRO 51 HA -0.76 0.09 0.41 -0.51 4.44 3.66 3jxsA1 PRO 51 HB2 -1.00 -0.01 -0.10 -0.04 2.28 1.13 3jxsA1 PRO 51 HB3 -1.82 0.01 0.00 -0.04 2.02 0.17 3jxsA1 PRO 51 HG2 -1.26 -0.01 -0.07 -0.04 2.03 0.66 3jxsA1 PRO 51 HG3 -2.26 0.03 -0.06 -0.04 2.03 -0.31 3jxsA1 PRO 51 HD2 -0.89 0.08 0.10 -0.04 3.68 2.93 3jxsA1 PRO 51 HD3 -1.89 0.29 0.09 -0.04 3.65 2.10 3jxsA1 GLU 52 H -0.30 0.21 -0.40 -0.55 8.60 7.56 3jxsA1 GLU 52 HA -0.15 0.13 0.78 -0.75 4.29 4.30 3jxsA1 GLU 52 HB2 -0.11 0.06 -0.25 -0.04 2.09 1.74 3jxsA1 GLU 52 HB3 -0.07 -0.06 0.03 -0.04 1.99 1.85 3jxsA1 GLU 52 HG2 -0.04 0.01 -0.01 -0.04 2.34 2.25 3jxsA1 GLU 52 HG3 -0.01 0.01 -0.06 -0.04 2.34 2.23 3jxsA1 GLY 53 H -0.07 0.11 0.10 -0.55 8.43 8.02 3jxsA1 GLY 53 HA2 -0.03 0.01 0.35 -0.51 4.01 3.83 3jxsA1 GLY 53 HA3 -0.02 -0.02 0.46 -0.51 4.01 3.93 3jxsA1 ASN 54 H 0.00 0.05 0.19 -0.55 8.53 8.23 3jxsA1 ASN 54 HA -0.02 0.35 0.78 -0.75 4.76 5.11 3jxsA1 ASN 54 HB2 -0.00 -0.08 0.18 -0.04 2.88 2.94 3jxsA1 ASN 54 HB3 -0.01 0.03 -0.03 -0.04 2.79 2.74 3jxsA1 ASN 54 HD21 0.01 0.01 -0.02 -0.04 7.03 6.99 3jxsA1 ASN 54 HD22 -0.00 0.01 -0.06 -0.04 7.74 7.65 3jxsA1 LYS 55 H 0.04 0.20 0.18 -0.55 8.42 8.28 3jxsA1 LYS 55 HA 0.05 0.43 1.18 -0.75 4.32 5.22 3jxsA1 LYS 55 HB2 0.15 -0.01 -0.10 -0.04 1.87 1.87 3jxsA1 LYS 55 HB3 0.09 0.04 0.01 -0.04 1.79 1.90 3jxsA1 LYS 55 HG2 0.05 -0.25 -0.17 -0.04 1.46 1.04 3jxsA1 LYS 55 HG3 0.08 0.18 -0.08 -0.04 1.46 1.60 3jxsA1 LYS 55 HD2 0.04 0.03 -0.20 -0.04 1.69 1.53 3jxsA1 LYS 55 HD3 0.04 0.03 -0.14 -0.04 1.68 1.56 3jxsA1 LYS 55 HE2 0.04 0.29 -0.03 -0.04 2.99 3.25 3jxsA1 LYS 55 HE3 0.03 -0.14 -0.03 -0.04 2.99 2.81 3jxsA1 VAL 56 H 0.06 0.52 0.33 -0.55 8.24 8.60 3jxsA1 VAL 56 HA 0.20 0.17 0.53 -0.75 4.13 4.28 3jxsA1 VAL 56 HB 0.36 0.11 0.06 -0.04 2.12 2.61 3jxsA1 VAL 56 HG13 0.18 0.00 -0.24 -0.04 0.97 0.87 3jxsA1 VAL 56 HG23 0.21 -0.02 -0.23 -0.04 0.95 0.87 3jxsA1 LEU 57 H -0.20 0.52 0.28 -0.55 8.37 8.43 3jxsA1 LEU 57 HA -0.37 0.26 1.18 -0.75 4.35 4.67 3jxsA1 LEU 57 HB2 -1.99 -0.00 0.02 -0.04 1.64 -0.37 3jxsA1 LEU 57 HB3 -0.61 -0.04 0.14 -0.04 1.64 1.09 3jxsA1 LEU 57 HG -0.24 0.06 -0.27 -0.04 1.64 1.15 3jxsA1 LEU 57 HD13 -0.35 0.01 -0.15 -0.04 0.93 0.40 3jxsA1 LEU 57 HD23 -0.28 -0.01 -0.11 -0.04 0.89 0.45 3jxsA1 ALA 58 H -0.13 0.71 0.34 -0.55 8.40 8.78 3jxsA1 ALA 58 HA -0.29 0.24 0.90 -0.75 4.34 4.44 3jxsA1 ALA 58 HB3 -0.08 -0.02 -0.01 -0.04 1.41 1.27 3jxsA1 VAL 59 H -0.43 0.78 0.31 -0.55 8.24 8.36 3jxsA1 VAL 59 HA -0.56 0.26 1.03 -0.75 4.13 4.11 3jxsA1 VAL 59 HB -0.80 -0.02 0.16 -0.04 2.12 1.42 3jxsA1 VAL 59 HG13 -1.06 -0.01 -0.17 -0.04 0.97 -0.31 3jxsA1 VAL 59 HG23 -0.53 0.00 -0.22 -0.04 0.95 0.17 3jxsA1 THR 60 H -0.41 0.71 0.33 -0.55 8.28 8.36 3jxsA1 THR 60 HA -0.24 0.23 0.96 -0.75 4.39 4.59 3jxsA1 THR 60 HB -0.20 -0.09 0.22 -0.04 4.32 4.21 3jxsA1 THR 60 HG23 -0.12 0.02 -0.20 -0.04 1.22 0.88 3jxsA1 VAL 61 H -0.16 0.62 0.34 -0.55 8.24 8.49 3jxsA1 VAL 61 HA -0.16 0.04 0.75 -0.75 4.13 4.01 3jxsA1 VAL 61 HB -0.07 0.24 0.07 -0.04 2.12 2.32 3jxsA1 VAL 61 HG13 -0.04 -0.02 -0.21 -0.04 0.97 0.66 3jxsA1 VAL 61 HG23 -0.09 0.02 -0.05 -0.04 0.95 0.79 3jxsA1 ASN 62 H -0.10 0.24 0.15 -0.55 8.53 8.27 3jxsA1 ASN 62 HA -0.06 0.09 0.84 -0.75 4.76 4.87 3jxsA1 ASN 62 HB2 -0.07 0.26 -0.18 -0.04 2.88 2.85 3jxsA1 ASN 62 HB3 -0.05 -0.06 0.06 -0.04 2.79 2.70 3jxsA1 ASN 62 HD21 -0.09 -0.11 -0.12 -0.04 7.03 6.67 3jxsA1 ASN 62 HD22 -0.09 0.52 0.04 -0.04 7.74 8.18 3jxsA1 GLY 63 H -0.06 0.23 0.08 -0.55 8.43 8.14 3jxsA1 GLY 63 HA2 -0.03 0.04 0.45 -0.51 4.01 3.96 3jxsA1 GLY 63 HA3 -0.04 0.06 0.28 -0.51 4.01 3.81 3jxsA1 VAL 64 H -0.04 0.22 0.17 -0.55 8.24 8.04 3jxsA1 VAL 64 HA -0.06 0.15 0.79 -0.75 4.13 4.26 3jxsA1 VAL 64 HB -0.09 0.04 -0.07 -0.04 2.12 1.96 3jxsA1 VAL 64 HG13 -0.03 -0.06 -0.61 -0.04 0.97 0.22 3jxsA1 VAL 64 HG23 -0.04 0.01 -0.10 -0.04 0.95 0.78 3jxsA1 GLY 65 H -0.10 0.11 -0.03 -0.55 8.43 7.86 3jxsA1 GLY 65 HA2 -0.06 0.38 0.61 -0.51 4.01 4.44 3jxsA1 GLY 65 HA3 -0.08 -0.16 0.24 -0.51 4.01 3.50 3jxsA1 ASN 66 H -0.11 0.03 0.13 -0.55 8.53 8.02 3jxsA1 ASN 66 HA -0.09 0.26 0.77 -0.75 4.76 4.94 3jxsA1 ASN 66 HB2 -0.11 -0.06 0.03 -0.04 2.88 2.70 3jxsA1 ASN 66 HB3 -0.08 0.04 0.02 -0.04 2.79 2.72 3jxsA1 ASN 66 HD21 -0.04 0.05 -0.08 -0.04 7.03 6.92 3jxsA1 ASN 66 HD22 -0.05 0.06 -0.05 -0.04 7.74 7.66 3jxsA1 ASN 67 H -0.25 0.01 0.09 -0.55 8.53 7.83 3jxsA1 ASN 67 HA -0.29 0.32 0.86 -0.75 4.76 4.89 3jxsA1 ASN 67 HB2 -0.81 -0.09 0.01 -0.04 2.88 1.95 3jxsA1 ASN 67 HB3 -1.14 -0.02 -0.00 -0.04 2.79 1.59 3jxsA1 ASN 67 HD21 -0.09 0.07 -0.07 -0.04 7.03 6.91 3jxsA1 ASN 67 HD22 -0.27 -0.07 -0.06 -0.04 7.74 7.31 3jxsA1 PRO 68 HA -0.57 0.27 0.25 -0.51 4.44 3.87 3jxsA1 PRO 68 HB2 -0.36 0.01 -0.05 -0.04 2.28 1.83 3jxsA1 PRO 68 HB3 -0.95 0.08 -0.03 -0.04 2.02 1.08 3jxsA1 PRO 68 HG2 -0.09 0.02 0.05 -0.04 2.03 1.96 3jxsA1 PRO 68 HG3 -0.01 0.09 0.03 -0.04 2.03 2.10 3jxsA1 PRO 68 HD2 -0.29 0.10 0.20 -0.04 3.68 3.65 3jxsA1 PRO 68 HD3 -0.21 0.22 0.14 -0.04 3.65 3.76 3jxsA1 TYR 69 H -0.71 0.12 -0.30 -0.55 8.29 6.85 3jxsA1 TYR 69 HA -0.28 0.23 0.57 -0.75 4.56 4.32 3jxsA1 TYR 69 HB2 -0.33 0.06 -0.02 -0.04 3.06 2.73 3jxsA1 TYR 69 HB3 -1.19 0.01 -0.07 -0.04 2.98 1.69 3jxsA1 TYR 69 HD2 -0.23 0.01 -0.24 -0.04 7.15 6.65 3jxsA1 TYR 69 HE2 -0.08 0.02 -0.09 -0.04 6.85 6.66 3jxsA1 ASP 70 H -0.31 0.42 -0.43 -0.55 8.40 7.53 3jxsA1 ASP 70 HA 0.10 0.05 0.36 -0.75 4.63 4.39 3jxsA1 ASP 70 HB2 -0.14 0.17 0.13 -0.04 2.71 2.83 3jxsA1 ASP 70 HB3 -0.05 -0.03 0.12 -0.04 2.70 2.70 3jxsA1 ILE 71 H 0.04 0.23 -0.27 -0.55 8.25 7.70 3jxsA1 ILE 71 HA 0.10 0.29 0.84 -0.75 4.18 4.66 3jxsA1 ILE 71 HB 0.10 -0.12 0.01 -0.04 1.89 1.84 3jxsA1 ILE 71 HG12 -0.02 0.08 0.08 -0.04 1.49 1.59 3jxsA1 ILE 71 HG13 -0.01 -0.18 -0.34 -0.04 1.21 0.64 3jxsA1 ILE 71 HG23 0.00 0.02 -0.08 -0.04 0.93 0.84 3jxsA1 ILE 71 HD13 -0.05 0.05 0.01 -0.04 0.88 0.85 3jxsA1 HIS 72 H 0.07 0.51 0.25 -0.55 8.41 8.70 3jxsA1 HIS 72 HA 0.46 0.20 0.97 -0.75 4.63 5.51 3jxsA1 HIS 72 HB2 0.25 0.02 0.02 -0.04 3.26 3.51 3jxsA1 HIS 72 HB3 0.19 -0.00 -0.11 -0.04 3.20 3.24 3jxsA1 HIS 72 HD2 0.17 0.04 -0.36 -0.04 6.97 6.78 3jxsA1 HIS 72 HE1 0.07 -0.07 -0.17 -0.04 7.75 7.53 3jxsA1 ALA 73 H 0.62 0.49 0.28 -0.55 8.40 9.23 3jxsA1 ALA 73 HA 0.37 0.21 0.79 -0.75 4.34 4.95 3jxsA1 ALA 73 HB3 0.44 0.00 0.05 -0.04 1.41 1.86 3jxsA1 THR 74 H 0.50 0.77 0.24 -0.55 8.28 9.23 3jxsA1 THR 74 HA 0.28 0.27 0.95 -0.75 4.39 5.13 3jxsA1 THR 74 HB 0.20 0.05 0.09 -0.04 4.32 4.62 3jxsA1 THR 74 HG23 0.01 -0.01 -0.37 -0.04 1.22 0.81 3jxsA1 ALA 75 H -0.13 0.46 0.20 -0.55 8.40 8.38 3jxsA1 ALA 75 HA -1.07 0.32 0.86 -0.75 4.34 3.69 3jxsA1 ALA 75 HB3 -0.78 -0.03 0.10 -0.04 1.41 0.67 3jxsA1 LEU 76 H -0.30 0.77 0.13 -0.55 8.37 8.42 3jxsA1 LEU 76 HA -0.11 -0.06 0.42 -0.75 4.35 3.84 3jxsA1 LEU 76 HB2 -0.04 0.03 -0.24 -0.04 1.64 1.35 3jxsA1 LEU 76 HB3 -0.02 0.02 -0.22 -0.04 1.64 1.39 3jxsA1 LEU 76 HG -0.01 0.01 -0.24 -0.04 1.64 1.37 3jxsA1 LEU 76 HD13 -0.02 -0.04 0.02 -0.04 0.93 0.85 3jxsA1 LEU 76 HD23 0.02 -0.02 -0.13 -0.04 0.89 0.72 3jxsA1 PRO 77 HA -0.06 0.14 0.39 -0.51 4.44 4.41 3jxsA1 PRO 77 HB2 -0.04 0.04 -0.14 -0.04 2.28 2.10 3jxsA1 PRO 77 HB3 -0.03 0.01 0.06 -0.04 2.02 2.02 3jxsA1 PRO 77 HG2 -0.05 0.03 0.04 -0.04 2.03 2.01 3jxsA1 PRO 77 HG3 -0.03 0.02 0.07 -0.04 2.03 2.06 3jxsA1 PRO 77 HD2 -0.05 0.06 0.34 -0.04 3.68 3.99 3jxsA1 PRO 77 HD3 -0.03 0.09 0.24 -0.04 3.65 3.92 3jxsA1 VAL 78 H -0.06 0.44 0.11 -0.55 8.24 8.17 3jxsA1 VAL 78 HA -0.11 0.30 0.73 -0.75 4.13 4.29 3jxsA1 VAL 78 HB -0.07 -0.14 -0.25 -0.04 2.12 1.62 3jxsA1 VAL 78 HG13 -0.11 -0.02 -0.32 -0.04 0.97 0.48 3jxsA1 VAL 78 HG23 -0.15 0.01 -0.39 -0.04 0.95 0.38 3jxsA1 ASN 79 H -0.08 0.69 0.19 -0.55 8.53 8.79 3jxsA1 ASN 79 HA -0.04 0.23 0.77 -0.75 4.76 4.97 3jxsA1 ASN 79 HB2 -0.03 0.06 0.20 -0.04 2.88 3.06 3jxsA1 ASN 79 HB3 -0.02 0.01 0.05 -0.04 2.79 2.79 3jxsA1 ASN 79 HD21 -0.02 -0.05 -0.06 -0.04 7.03 6.86 3jxsA1 ASN 79 HD22 -0.02 0.12 0.02 -0.04 7.74 7.82 3jxsA1 VAL 80 H -0.03 0.72 0.37 -0.55 8.24 8.75 3jxsA1 VAL 80 HA -0.01 0.16 0.86 -0.75 4.13 4.38 3jxsA1 VAL 80 HB -0.12 -0.03 -0.06 -0.04 2.12 1.87 3jxsA1 VAL 80 HG13 -0.46 -0.01 -0.49 -0.04 0.97 -0.02 3jxsA1 VAL 80 HG23 -0.04 0.03 -0.36 -0.04 0.95 0.55 3jxsA1 ARG 81 H 0.23 0.14 0.14 -0.55 8.46 8.42 3jxsA1 ARG 81 HA 0.04 0.21 0.89 -0.75 4.34 4.73 3jxsA1 ARG 81 HB2 0.06 -0.09 0.10 -0.04 1.90 1.94 3jxsA1 ARG 81 HB3 0.02 0.11 -0.01 -0.04 1.80 1.88 3jxsA1 ARG 81 HG2 0.03 0.06 -0.03 -0.04 1.67 1.68 3jxsA1 ARG 81 HG3 0.06 -0.05 -0.21 -0.04 1.67 1.43 3jxsA1 ARG 81 HD2 0.01 -0.04 -0.02 -0.04 3.22 3.13 3jxsA1 ARG 81 HD3 0.00 0.03 -0.02 -0.04 3.22 3.19 3jxsA1 PRO 82 HA 0.02 0.03 0.57 -0.51 4.44 4.55 3jxsA1 PRO 82 HB2 0.01 -0.04 0.06 -0.04 2.28 2.27 3jxsA1 PRO 82 HB3 0.02 0.14 0.11 -0.04 2.02 2.25 3jxsA1 PRO 82 HG2 0.02 0.00 0.00 -0.04 2.03 2.01 3jxsA1 PRO 82 HG3 0.03 0.03 -0.22 -0.04 2.03 1.84 3jxsA1 PRO 82 HD2 0.02 0.04 0.18 -0.04 3.68 3.87 3jxsA1 PRO 82 HD3 0.02 0.22 0.07 -0.04 3.65 3.92 3jxsA1 GLY 83 H 0.00 0.64 0.40 -0.55 8.43 8.93 3jxsA1 GLY 83 HA2 -0.01 0.01 0.35 -0.51 4.01 3.86 3jxsA1 GLY 83 HA3 -0.02 0.06 0.48 -0.51 4.01 4.02 3jxsA1 VAL 84 H -0.01 0.40 -0.22 -0.55 8.24 7.87 3jxsA1 VAL 84 HA -0.17 0.10 0.55 -0.75 4.13 3.86 3jxsA1 VAL 84 HB -0.09 0.02 0.10 -0.04 2.12 2.11 3jxsA1 VAL 84 HG13 -0.81 -0.02 -0.15 -0.04 0.97 -0.05 3jxsA1 VAL 84 HG23 -0.09 0.03 -0.08 -0.04 0.95 0.77 3jxsA1 THR 85 H -0.27 0.16 0.21 -0.55 8.28 7.83 3jxsA1 THR 85 HA -0.25 0.22 1.11 -0.75 4.39 4.71 3jxsA1 THR 85 HB -0.17 -0.04 0.15 -0.04 4.32 4.23 3jxsA1 THR 85 HG23 -0.12 0.01 -0.17 -0.04 1.22 0.89 3jxsA1 TYR 86 H -0.53 0.66 0.32 -0.55 8.29 8.18 3jxsA1 TYR 86 HA -0.25 0.19 0.94 -0.75 4.56 4.68 3jxsA1 TYR 86 HB2 -1.37 -0.03 -0.10 -0.04 3.06 1.52 3jxsA1 TYR 86 HB3 -0.27 0.01 -0.17 -0.04 2.98 2.50 3jxsA1 TYR 86 HD2 -0.35 0.00 -0.33 -0.04 7.15 6.43 3jxsA1 TYR 86 HE2 -0.11 0.07 -0.06 -0.04 6.85 6.71 3jxsA1 THR 87 H -0.02 0.76 0.36 -0.55 8.28 8.82 3jxsA1 THR 87 HA -0.02 0.17 0.95 -0.75 4.39 4.74 3jxsA1 THR 87 HB -0.02 0.01 0.17 -0.04 4.32 4.43 3jxsA1 THR 87 HG23 -0.01 -0.00 -0.15 -0.04 1.22 1.01 3jxsA1 TYR 88 H -0.05 0.86 0.37 -0.55 8.29 8.92 3jxsA1 TYR 88 HA -0.07 0.19 1.01 -0.75 4.56 4.93 3jxsA1 TYR 88 HB2 -0.30 -0.06 -0.05 -0.04 3.06 2.61 3jxsA1 TYR 88 HB3 -1.12 -0.02 0.13 -0.04 2.98 1.93 3jxsA1 TYR 88 HD2 -0.14 -0.03 -0.34 -0.04 7.15 6.60 3jxsA1 TYR 88 HE2 0.01 0.04 -0.20 -0.04 6.85 6.65 3jxsA1 THR 89 H -0.24 0.58 0.35 -0.55 8.28 8.42 3jxsA1 THR 89 HA -0.00 0.30 0.79 -0.75 4.39 4.72 3jxsA1 THR 89 HB -0.07 -0.01 0.11 -0.04 4.32 4.32 3jxsA1 THR 89 HG23 -0.21 -0.00 -0.02 -0.04 1.22 0.95 3jxsA1 ILE 90 H -0.11 0.53 0.36 -0.55 8.25 8.48 3jxsA1 ILE 90 HA 0.07 0.23 0.26 -0.75 4.18 3.98 3jxsA1 ILE 90 HB -0.08 -0.02 -0.10 -0.04 1.89 1.65 3jxsA1 ILE 90 HG12 0.33 0.16 0.04 -0.04 1.49 1.98 3jxsA1 ILE 90 HG13 0.26 -0.01 -0.08 -0.04 1.21 1.33 3jxsA1 ILE 90 HG23 -0.20 0.01 -0.19 -0.04 0.93 0.51 3jxsA1 ILE 90 HD13 0.46 -0.03 -0.05 -0.04 0.88 1.23 3jxsA1 TRP 91 H 0.44 0.68 0.32 -0.55 7.97 8.86 3jxsA1 TRP 91 HA 0.29 0.31 1.16 -0.75 4.62 5.63 3jxsA1 TRP 91 HB2 0.02 0.01 0.10 -0.04 3.23 3.32 3jxsA1 TRP 91 HB3 0.24 -0.02 -0.05 -0.04 3.23 3.36 3jxsA1 TRP 91 HD1 -0.02 0.06 -0.12 -0.04 7.22 7.10 3jxsA1 TRP 91 HE1 -0.04 0.00 -0.11 -0.04 10.20 10.01 3jxsA1 TRP 91 HE3 0.26 -0.00 -0.43 -0.04 7.59 7.38 3jxsA1 TRP 91 HZ2 -0.03 -0.01 -0.06 -0.04 7.44 7.30 3jxsA1 TRP 91 HZ3 0.09 0.12 -0.26 -0.04 7.13 7.05 3jxsA1 TRP 91 HH2 -0.00 -0.01 -0.05 -0.04 7.19 7.09 3jxsA1 ALA 92 H 0.81 0.58 0.39 -0.55 8.40 9.63 3jxsA1 ALA 92 HA 0.71 0.31 0.84 -0.75 4.34 5.44 3jxsA1 ALA 92 HB3 0.49 -0.01 -0.06 -0.04 1.41 1.78 3jxsA1 ARG 93 H 0.02 0.64 0.37 -0.55 8.46 8.93 3jxsA1 ARG 93 HA 0.03 0.22 0.61 -0.75 4.34 4.45 3jxsA1 ARG 93 HB2 -0.35 0.07 -0.29 -0.04 1.90 1.29 3jxsA1 ARG 93 HB3 -0.59 -0.06 -0.56 -0.04 1.80 0.54 3jxsA1 ARG 93 HG2 -2.24 -0.06 -0.17 -0.04 1.67 -0.84 3jxsA1 ARG 93 HG3 -0.56 -0.01 -0.36 -0.04 1.67 0.70 3jxsA1 ARG 93 HD2 -1.86 -0.15 -0.14 -0.04 3.22 1.03 3jxsA1 ARG 93 HD3 -1.47 0.01 -0.13 -0.04 3.22 1.59 3jxsA1 ALA 94 H -0.03 0.63 0.21 -0.55 8.40 8.66 3jxsA1 ALA 94 HA 0.05 0.19 1.03 -0.75 4.34 4.86 3jxsA1 ALA 94 HB3 0.01 -0.02 -0.07 -0.04 1.41 1.30 3jxsA1 GLU 95 H 0.03 0.54 0.34 -0.55 8.60 8.96 3jxsA1 GLU 95 HA 0.08 0.08 0.53 -0.75 4.29 4.21 3jxsA1 GLU 95 HB2 0.10 0.01 0.20 -0.04 2.09 2.36 3jxsA1 GLU 95 HB3 0.01 -0.06 0.17 -0.04 1.99 2.06 3jxsA1 GLU 95 HG2 0.04 -0.01 0.02 -0.04 2.34 2.35 3jxsA1 GLU 95 HG3 0.02 0.01 -0.03 -0.04 2.34 2.30 3jxsA1 GLN 96 H -0.00 0.09 0.01 -0.55 8.47 8.02 3jxsA1 GLN 96 HA 0.00 0.19 0.91 -0.75 4.36 4.71 3jxsA1 GLN 96 HB2 -0.01 0.20 -0.15 -0.04 2.15 2.16 3jxsA1 GLN 96 HB3 -0.00 -0.04 0.11 -0.04 2.02 2.04 3jxsA1 GLN 96 HG2 -0.01 -0.16 0.01 -0.04 2.40 2.20 3jxsA1 GLN 96 HG3 -0.01 0.10 -0.05 -0.04 2.39 2.38 3jxsA1 GLN 96 HE21 -0.00 -0.00 -0.06 -0.04 6.97 6.86 3jxsA1 GLN 96 HE22 -0.01 -0.02 -0.02 -0.04 7.69 7.59 3jxsA1 ASP 97 H 0.00 0.09 0.12 -0.55 8.40 8.06 3jxsA1 ASP 97 HA 0.01 0.08 0.41 -0.75 4.63 4.37 3jxsA1 ASP 97 HB2 0.01 0.01 0.14 -0.04 2.71 2.82 3jxsA1 ASP 97 HB3 0.01 0.02 0.14 -0.04 2.70 2.83 3jxsA1 GLY 98 H 0.01 0.21 0.24 -0.55 8.43 8.34 3jxsA1 GLY 98 HA2 -0.01 -0.04 0.27 -0.51 4.01 3.73 3jxsA1 GLY 98 HA3 -0.01 0.13 0.41 -0.51 4.01 4.03 3jxsA1 ALA 99 H -0.00 0.17 -0.01 -0.55 8.40 8.01 3jxsA1 ALA 99 HA -0.01 0.10 0.33 -0.75 4.34 4.01 3jxsA1 ALA 99 HB3 0.01 0.01 -0.02 -0.04 1.41 1.37 3jxsA1 VAL 100 H -0.05 0.19 0.12 -0.55 8.24 7.95 3jxsA1 VAL 100 HA -0.23 0.43 0.91 -0.75 4.13 4.48 3jxsA1 VAL 100 HB -0.50 -0.14 0.00 -0.04 2.12 1.45 3jxsA1 VAL 100 HG13 -1.00 -0.00 -0.28 -0.04 0.97 -0.35 3jxsA1 VAL 100 HG23 -0.20 0.05 -0.27 -0.04 0.95 0.48 3jxsA1 VAL 101 H -0.36 0.62 0.18 -0.55 8.24 8.13 3jxsA1 VAL 101 HA -0.20 0.29 0.95 -0.75 4.13 4.42 3jxsA1 VAL 101 HB -0.55 -0.02 -0.13 -0.04 2.12 1.38 3jxsA1 VAL 101 HG13 -1.03 0.01 -0.26 -0.04 0.97 -0.35 3jxsA1 VAL 101 HG23 -0.05 -0.01 -0.30 -0.04 0.95 0.55 3jxsA1 SER 102 H -0.22 0.43 0.30 -0.55 8.46 8.42 3jxsA1 SER 102 HA -0.35 0.30 1.17 -0.75 4.49 4.85 3jxsA1 SER 102 HB2 -0.22 -0.05 0.15 -0.04 3.95 3.80 3jxsA1 SER 102 HB3 -0.20 0.08 -0.01 -0.04 3.93 3.77 3jxsA1 PHE 103 H -0.11 0.61 0.30 -0.55 8.34 8.59 3jxsA1 PHE 103 HA -0.02 0.16 0.89 -0.75 4.62 4.89 3jxsA1 PHE 103 HB2 -0.04 -0.11 0.17 -0.04 3.15 3.12 3jxsA1 PHE 103 HB3 0.10 0.06 -0.06 -0.04 3.06 3.12 3jxsA1 PHE 103 HD2 0.03 0.01 -0.05 -0.04 7.28 7.23 3jxsA1 PHE 103 HE2 -0.54 0.03 -0.16 -0.04 7.38 6.67 3jxsA1 PHE 103 HZ -0.25 0.02 -0.20 -0.04 7.32 6.85 3jxsA1 THR 104 H 0.01 0.60 0.18 -0.55 8.28 8.51 3jxsA1 THR 104 HA -0.15 0.16 1.07 -0.75 4.39 4.71 3jxsA1 THR 104 HB -0.14 -0.03 0.03 -0.04 4.32 4.14 3jxsA1 THR 104 HG23 -0.35 -0.02 -0.31 -0.04 1.22 0.50 3jxsA1 VAL 105 H -0.08 0.56 0.37 -0.55 8.24 8.54 3jxsA1 VAL 105 HA -0.04 0.27 0.92 -0.75 4.13 4.52 3jxsA1 VAL 105 HB -0.14 0.05 -0.14 -0.04 2.12 1.84 3jxsA1 VAL 105 HG13 -0.79 -0.03 -0.11 -0.04 0.97 0.00 3jxsA1 VAL 105 HG23 -0.30 0.01 -0.06 -0.04 0.95 0.56 3jxsA1 GLY 106 H -0.01 0.75 0.39 -0.55 8.43 9.01 3jxsA1 GLY 106 HA2 -0.33 -0.05 0.80 -0.51 4.01 3.93 3jxsA1 GLY 106 HA3 -0.14 0.08 0.23 -0.51 4.01 3.66 3jxsA1 ASN 107 H -0.23 0.51 0.27 -0.55 8.53 8.53 3jxsA1 ASN 107 HA 0.06 0.22 0.87 -0.75 4.76 5.15 3jxsA1 ASN 107 HB2 0.05 -0.05 0.20 -0.04 2.88 3.05 3jxsA1 ASN 107 HB3 0.02 0.05 0.01 -0.04 2.79 2.84 3jxsA1 ASN 107 HD21 -0.10 0.06 -0.02 -0.04 7.03 6.93 3jxsA1 ASN 107 HD22 -0.04 0.00 -0.01 -0.04 7.74 7.64 3jxsA1 GLN 108 H 0.02 0.21 0.20 -0.55 8.47 8.35 3jxsA1 GLN 108 HA 0.02 0.17 0.53 -0.75 4.36 4.33 3jxsA1 GLN 108 HB2 -0.01 -0.04 0.14 -0.04 2.15 2.20 3jxsA1 GLN 108 HB3 -0.03 0.05 0.11 -0.04 2.02 2.11 3jxsA1 GLN 108 HG2 0.01 0.04 0.03 -0.04 2.40 2.44 3jxsA1 GLN 108 HG3 0.02 0.06 0.14 -0.04 2.39 2.57 3jxsA1 GLN 108 HE21 0.01 -0.05 0.07 -0.04 6.97 6.96 3jxsA1 GLN 108 HE22 0.01 0.40 0.17 -0.04 7.69 8.23 3jxsA1 SER 109 H -0.05 -0.03 -0.32 -0.55 8.46 7.52 3jxsA1 SER 109 HA -0.17 0.21 0.56 -0.75 4.49 4.33 3jxsA1 SER 109 HB2 -0.06 -0.10 -0.01 -0.04 3.95 3.74 3jxsA1 SER 109 HB3 -0.07 0.07 0.06 -0.04 3.93 3.96 3jxsA1 HIS 110 H 0.06 0.38 -0.57 -0.55 8.41 7.73 3jxsA1 HIS 110 HA -0.11 0.12 0.18 -0.75 4.63 4.06 3jxsA1 HIS 110 HB2 -0.08 0.21 -0.01 -0.04 3.26 3.35 3jxsA1 HIS 110 HB3 -0.12 -0.05 0.13 -0.04 3.20 3.11 3jxsA1 HIS 110 HD2 -0.10 0.10 -0.11 -0.04 6.97 6.82 3jxsA1 HIS 110 HE1 -0.10 -0.03 -0.08 -0.04 7.75 7.50 3jxsA1 ASP 111 H -0.07 -0.08 -0.28 -0.55 8.40 7.42 3jxsA1 ASP 111 HA -0.08 0.23 0.93 -0.75 4.63 4.97 3jxsA1 ASP 111 HB2 -0.15 -0.15 0.03 -0.04 2.71 2.40 3jxsA1 ASP 111 HB3 -0.13 0.12 -0.02 -0.04 2.70 2.63 3jxsA1 ASP 112 H -0.11 0.18 0.10 -0.55 8.40 8.02 3jxsA1 ASP 112 HA -0.19 0.11 0.69 -0.75 4.63 4.49 3jxsA1 ASP 112 HB2 -0.09 -0.01 0.02 -0.04 2.71 2.58 3jxsA1 ASP 112 HB3 -0.10 0.02 -0.08 -0.04 2.70 2.50 3jxsA1 TYR 113 H -0.13 0.56 0.46 -0.55 8.29 8.63 3jxsA1 TYR 113 HA 0.05 0.13 0.84 -0.75 4.56 4.82 3jxsA1 TYR 113 HB2 -0.13 0.02 -0.05 -0.04 3.06 2.85 3jxsA1 TYR 113 HB3 0.29 0.03 0.02 -0.04 2.98 3.29 3jxsA1 TYR 113 HD2 0.00 0.07 -0.08 -0.04 7.15 7.10 3jxsA1 TYR 113 HE2 0.04 -0.02 -0.18 -0.04 6.85 6.65 3jxsA1 GLY 114 H -0.01 0.39 0.30 -0.55 8.43 8.56 3jxsA1 GLY 114 HA2 -0.06 0.07 0.26 -0.51 4.01 3.78 3jxsA1 GLY 114 HA3 0.08 0.12 0.48 -0.51 4.01 4.18 3jxsA1 ARG 115 H -0.51 0.34 0.22 -0.55 8.46 7.96 3jxsA1 ARG 115 HA -0.76 0.22 0.73 -0.75 4.34 3.78 3jxsA1 ARG 115 HB2 -0.22 0.07 -0.15 -0.04 1.90 1.57 3jxsA1 ARG 115 HB3 -0.22 0.01 -0.35 -0.04 1.80 1.21 3jxsA1 ARG 115 HG2 -0.20 -0.04 -0.14 -0.04 1.67 1.24 3jxsA1 ARG 115 HG3 -0.16 -0.05 -0.46 -0.04 1.67 0.96 3jxsA1 ARG 115 HD2 -0.03 -0.03 -0.20 -0.04 3.22 2.92 3jxsA1 ARG 115 HD3 -0.14 0.00 -0.17 -0.04 3.22 2.88 3jxsA1 LEU 116 H -0.29 0.69 0.26 -0.55 8.37 8.48 3jxsA1 LEU 116 HA -0.10 0.12 0.72 -0.75 4.35 4.34 3jxsA1 LEU 116 HB2 0.21 -0.03 0.17 -0.04 1.64 1.95 3jxsA1 LEU 116 HB3 0.16 0.04 0.06 -0.04 1.64 1.85 3jxsA1 LEU 116 HG -0.17 -0.03 -0.24 -0.04 1.64 1.15 3jxsA1 LEU 116 HD13 0.33 0.07 -0.15 -0.04 0.93 1.13 3jxsA1 LEU 116 HD23 0.06 0.03 0.11 -0.04 0.89 1.05 3jxsA1 HIS 117 H 0.04 0.22 0.01 -0.55 8.41 8.14 3jxsA1 HIS 117 HA -0.12 0.00 0.58 -0.75 4.63 4.34 3jxsA1 HIS 117 HB2 -0.09 0.00 -0.05 -0.04 3.26 3.08 3jxsA1 HIS 117 HB3 -0.06 0.05 0.06 -0.04 3.20 3.21 3jxsA1 HIS 117 HD2 -0.02 0.03 -0.10 -0.04 6.97 6.82 3jxsA1 HIS 117 HE1 0.08 -0.02 -0.05 -0.04 7.75 7.72 3jxsA1 GLU 118 H -0.35 0.07 0.06 -0.55 8.60 7.83 3jxsA1 GLU 118 HA -0.55 -0.01 0.12 -0.75 4.29 3.10 3jxsA1 GLU 118 HB2 -0.42 0.07 -0.20 -0.04 2.09 1.51 3jxsA1 GLU 118 HB3 -0.40 0.02 0.07 -0.04 1.99 1.64 3jxsA1 GLU 118 HG2 -0.57 -0.00 -0.06 -0.04 2.34 1.66 3jxsA1 GLU 118 HG3 -1.05 -0.09 -0.08 -0.04 2.34 1.08 3jxsA1 GLN 119 H -0.26 0.45 -0.09 -0.55 8.47 8.03 3jxsA1 GLN 119 HA -0.03 0.06 0.45 -0.75 4.36 4.09 3jxsA1 GLN 119 HB2 -0.23 0.05 0.04 -0.04 2.15 1.97 3jxsA1 GLN 119 HB3 0.00 0.07 -0.08 -0.04 2.02 1.97 3jxsA1 GLN 119 HG2 -0.00 -0.04 -0.34 -0.04 2.40 1.98 3jxsA1 GLN 119 HG3 0.16 -0.02 -0.07 -0.04 2.39 2.42 3jxsA1 GLN 119 HE21 0.07 -0.01 -0.03 -0.04 6.97 6.95 3jxsA1 GLN 119 HE22 0.02 0.18 -0.32 -0.04 7.69 7.53 3jxsA1 GLN 120 H 0.03 0.11 0.19 -0.55 8.47 8.26 3jxsA1 GLN 120 HA -0.05 0.25 0.74 -0.75 4.36 4.54 3jxsA1 GLN 120 HB2 0.05 -0.05 0.18 -0.04 2.15 2.30 3jxsA1 GLN 120 HB3 0.04 -0.01 -0.08 -0.04 2.02 1.92 3jxsA1 GLN 120 HG2 -0.03 0.03 0.05 -0.04 2.40 2.40 3jxsA1 GLN 120 HG3 -0.00 -0.04 0.03 -0.04 2.39 2.33 3jxsA1 GLN 120 HE21 -0.08 0.02 -0.12 -0.04 6.97 6.76 3jxsA1 GLN 120 HE22 -0.08 -0.02 -0.07 -0.04 7.69 7.48 3jxsA1 ILE 121 H 0.00 0.72 0.20 -0.55 8.25 8.62 3jxsA1 ILE 121 HA 0.22 0.13 0.55 -0.75 4.18 4.33 3jxsA1 ILE 121 HB 0.03 -0.09 -0.14 -0.04 1.89 1.65 3jxsA1 ILE 121 HG12 -0.08 0.06 -0.34 -0.04 1.49 1.10 3jxsA1 ILE 121 HG13 0.01 -0.02 -0.30 -0.04 1.21 0.87 3jxsA1 ILE 121 HG23 0.14 0.06 -0.33 -0.04 0.93 0.76 3jxsA1 ILE 121 HD13 -0.07 0.02 -0.44 -0.04 0.88 0.34 3jxsA1 THR 122 H 0.16 0.25 0.16 -0.55 8.28 8.30 3jxsA1 THR 122 HA 0.04 0.12 0.89 -0.75 4.39 4.69 3jxsA1 THR 122 HB 0.05 -0.12 0.19 -0.04 4.32 4.40 3jxsA1 THR 122 HG23 0.08 0.03 -0.10 -0.04 1.22 1.19 3jxsA1 THR 123 H 0.02 0.10 0.11 -0.55 8.28 7.96 3jxsA1 THR 123 HA -0.03 0.46 0.55 -0.75 4.39 4.61 3jxsA1 THR 123 HB -0.03 0.05 0.13 -0.04 4.32 4.42 3jxsA1 THR 123 HG23 -0.00 0.02 -0.24 -0.04 1.22 0.95 3jxsA1 GLU 124 H 0.03 -0.03 -0.25 -0.55 8.60 7.80 3jxsA1 GLU 124 HA -0.04 0.23 1.00 -0.75 4.29 4.73 3jxsA1 GLU 124 HB2 0.10 -0.02 -0.01 -0.04 2.09 2.12 3jxsA1 GLU 124 HB3 0.13 0.08 0.03 -0.04 1.99 2.18 3jxsA1 GLU 124 HG2 0.03 -0.13 -0.10 -0.04 2.34 2.10 3jxsA1 GLU 124 HG3 0.06 0.01 -0.02 -0.04 2.34 2.35 3jxsA1 TRP 125 H 0.12 0.11 0.04 -0.55 7.97 7.70 3jxsA1 TRP 125 HA 0.28 0.12 0.32 -0.75 4.62 4.59 3jxsA1 TRP 125 HB2 0.06 -0.04 0.06 -0.04 3.23 3.28 3jxsA1 TRP 125 HB3 0.24 0.01 -0.13 -0.04 3.23 3.31 3jxsA1 TRP 125 HD1 -0.05 -0.04 -0.03 -0.04 7.22 7.06 3jxsA1 TRP 125 HE1 -0.09 0.25 0.01 -0.04 10.20 10.33 3jxsA1 TRP 125 HE3 0.40 -0.01 -0.28 -0.04 7.59 7.66 3jxsA1 TRP 125 HZ2 -0.05 0.04 -0.13 -0.04 7.44 7.25 3jxsA1 TRP 125 HZ3 0.33 0.09 -0.50 -0.04 7.13 7.01 3jxsA1 TRP 125 HH2 0.19 -0.04 -0.37 -0.04 7.19 6.93 3jxsA1 GLN 126 H 0.65 0.46 0.40 -0.55 8.47 9.43 3jxsA1 GLN 126 HA 0.28 0.16 0.89 -0.75 4.36 4.93 3jxsA1 GLN 126 HB2 0.12 -0.01 0.12 -0.04 2.15 2.35 3jxsA1 GLN 126 HB3 -0.32 0.08 0.08 -0.04 2.02 1.82 3jxsA1 GLN 126 HG2 0.08 0.00 0.01 -0.04 2.40 2.45 3jxsA1 GLN 126 HG3 0.17 0.10 -0.22 -0.04 2.39 2.40 3jxsA1 GLN 126 HE21 0.01 -0.04 0.03 -0.04 6.97 6.93 3jxsA1 GLN 126 HE22 -0.01 0.00 0.04 -0.04 7.69 7.67 3jxsA1 PRO 127 HA -1.00 0.27 0.91 -0.51 4.44 4.12 3jxsA1 PRO 127 HB2 -0.71 0.00 0.00 -0.04 2.28 1.53 3jxsA1 PRO 127 HB3 -2.02 0.02 0.05 -0.04 2.02 0.03 3jxsA1 PRO 127 HG2 -0.43 0.01 0.15 -0.04 2.03 1.72 3jxsA1 PRO 127 HG3 -0.43 0.03 0.07 -0.04 2.03 1.66 3jxsA1 PRO 127 HD2 -0.25 0.09 0.28 -0.04 3.68 3.77 3jxsA1 PRO 127 HD3 -0.20 0.15 0.13 -0.04 3.65 3.69 3jxsA1 PHE 128 H -0.26 0.72 0.40 -0.55 8.34 8.65 3jxsA1 PHE 128 HA -0.10 0.09 0.77 -0.75 4.62 4.63 3jxsA1 PHE 128 HB2 -0.55 -0.00 0.07 -0.04 3.15 2.63 3jxsA1 PHE 128 HB3 -0.20 -0.04 -0.03 -0.04 3.06 2.74 3jxsA1 PHE 128 HD2 -0.02 0.00 -0.07 -0.04 7.28 7.15 3jxsA1 PHE 128 HE2 0.15 0.02 -0.04 -0.04 7.38 7.46 3jxsA1 PHE 128 HZ 0.13 0.09 -0.06 -0.04 7.32 7.43 3jxsA1 THR 129 H 0.07 0.26 0.17 -0.55 8.28 8.23 3jxsA1 THR 129 HA 0.13 0.38 1.13 -0.75 4.39 5.27 3jxsA1 THR 129 HB -0.08 -0.05 -0.15 -0.04 4.32 4.00 3jxsA1 THR 129 HG23 -0.02 -0.01 -0.04 -0.04 1.22 1.10 3jxsA1 PHE 130 H -0.02 0.62 0.38 -0.55 8.34 8.77 3jxsA1 PHE 130 HA 0.06 0.06 0.41 -0.75 4.62 4.40 3jxsA1 PHE 130 HB2 0.06 0.03 0.15 -0.04 3.15 3.35 3jxsA1 PHE 130 HB3 0.04 0.11 -0.05 -0.04 3.06 3.12 3jxsA1 PHE 130 HD2 0.02 0.13 -0.38 -0.04 7.28 7.00 3jxsA1 PHE 130 HE2 -0.55 -0.01 -0.34 -0.04 7.38 6.44 3jxsA1 PHE 130 HZ -0.55 -0.00 -0.39 -0.04 7.32 6.34 3jxsA1 GLU 131 H 0.25 0.17 0.21 -0.55 8.60 8.69 3jxsA1 GLU 131 HA 0.05 0.34 1.13 -0.75 4.29 5.05 3jxsA1 GLU 131 HB2 0.09 -0.05 0.12 -0.04 2.09 2.21 3jxsA1 GLU 131 HB3 0.02 0.02 0.01 -0.04 1.99 2.00 3jxsA1 GLU 131 HG2 -0.02 0.08 -0.04 -0.04 2.34 2.32 3jxsA1 GLU 131 HG3 0.04 -0.07 -0.09 -0.04 2.34 2.18 3jxsA1 PHE 132 H -0.15 0.70 0.34 -0.55 8.34 8.67 3jxsA1 PHE 132 HA 0.15 0.16 0.57 -0.75 4.62 4.75 3jxsA1 PHE 132 HB2 0.23 0.05 -0.11 -0.04 3.15 3.28 3jxsA1 PHE 132 HB3 0.38 0.04 -0.31 -0.04 3.06 3.12 3jxsA1 PHE 132 HD2 -0.05 0.05 -0.41 -0.04 7.28 6.83 3jxsA1 PHE 132 HE2 -0.10 -0.00 -0.28 -0.04 7.38 6.96 3jxsA1 PHE 132 HZ -0.19 0.00 -0.22 -0.04 7.32 6.87 3jxsA1 THR 133 H 0.24 0.26 0.15 -0.55 8.28 8.38 3jxsA1 THR 133 HA -0.11 0.29 1.11 -0.75 4.39 4.93 3jxsA1 THR 133 HB 0.07 -0.03 0.03 -0.04 4.32 4.35 3jxsA1 THR 133 HG23 -0.02 0.02 -0.41 -0.04 1.22 0.78 3jxsA1 VAL 134 H -0.04 0.72 0.13 -0.55 8.24 8.50 3jxsA1 VAL 134 HA -0.61 0.02 0.66 -0.75 4.13 3.45 3jxsA1 VAL 134 HB -0.01 0.05 0.21 -0.04 2.12 2.33 3jxsA1 VAL 134 HG13 -0.09 0.05 -0.14 -0.04 0.97 0.75 3jxsA1 VAL 134 HG23 -0.11 0.01 -0.12 -0.04 0.95 0.69 3jxsA1 SER 135 H 0.16 0.23 0.15 -0.55 8.46 8.45 3jxsA1 SER 135 HA 0.07 0.14 0.41 -0.75 4.49 4.35 3jxsA1 SER 135 HB2 0.11 -0.00 0.16 -0.04 3.95 4.17 3jxsA1 SER 135 HB3 0.14 0.05 0.01 -0.04 3.93 4.09 3jxsA1 ASP 136 H 0.14 0.04 -0.36 -0.55 8.40 7.68 3jxsA1 ASP 136 HA 0.08 0.24 0.50 -0.75 4.63 4.69 3jxsA1 ASP 136 HB2 0.08 -0.09 0.20 -0.04 2.71 2.86 3jxsA1 ASP 136 HB3 0.11 0.14 0.02 -0.04 2.70 2.94 3jxsA1 GLN 137 H 0.06 0.14 0.09 -0.55 8.47 8.22 3jxsA1 GLN 137 HA 0.04 0.25 0.63 -0.75 4.36 4.53 3jxsA1 GLN 137 HB2 0.03 -0.03 0.10 -0.04 2.15 2.21 3jxsA1 GLN 137 HB3 0.02 0.03 0.19 -0.04 2.02 2.23 3jxsA1 GLN 137 HG2 0.03 -0.04 -0.07 -0.04 2.40 2.27 3jxsA1 GLN 137 HG3 0.02 0.02 0.01 -0.04 2.39 2.39 3jxsA1 GLN 137 HE21 0.01 0.04 -0.00 -0.04 6.97 6.98 3jxsA1 GLN 137 HE22 0.02 -0.03 0.04 -0.04 7.69 7.68 3jxsA1 GLU 138 H 0.09 -0.01 -0.46 -0.55 8.60 7.68 3jxsA1 GLU 138 HA 0.05 0.05 0.40 -0.75 4.29 4.04 3jxsA1 GLU 138 HB2 0.16 0.01 -0.09 -0.04 2.09 2.12 3jxsA1 GLU 138 HB3 0.09 0.04 -0.06 -0.04 1.99 2.02 3jxsA1 GLU 138 HG2 0.12 -0.11 -0.02 -0.04 2.34 2.28 3jxsA1 GLU 138 HG3 0.17 -0.03 -0.01 -0.04 2.34 2.43 3jxsA1 THR 139 H 0.03 0.03 0.22 -0.55 8.28 8.01 3jxsA1 THR 139 HA 0.01 0.35 0.91 -0.75 4.39 4.91 3jxsA1 THR 139 HB 0.01 0.03 0.17 -0.04 4.32 4.49 3jxsA1 THR 139 HG23 0.02 0.03 -0.00 -0.04 1.22 1.23 3jxsA1 VAL 140 H 0.02 -0.01 0.13 -0.55 8.24 7.82 3jxsA1 VAL 140 HA -0.01 0.33 1.00 -0.75 4.13 4.70 3jxsA1 VAL 140 HB 0.01 -0.07 0.19 -0.04 2.12 2.20 3jxsA1 VAL 140 HG13 -0.01 0.02 -0.05 -0.04 0.97 0.89 3jxsA1 VAL 140 HG23 -0.00 0.00 -0.11 -0.04 0.95 0.80 3jxsA1 ILE 141 H -0.01 0.74 0.24 -0.55 8.25 8.66 3jxsA1 ILE 141 HA 0.05 0.06 0.84 -0.75 4.18 4.38 3jxsA1 ILE 141 HB 0.17 0.22 0.17 -0.04 1.89 2.42 3jxsA1 ILE 141 HG12 -0.03 0.12 -0.13 -0.04 1.49 1.42 3jxsA1 ILE 141 HG13 -0.00 0.03 -0.15 -0.04 1.21 1.05 3jxsA1 ILE 141 HG23 0.14 -0.05 -0.34 -0.04 0.93 0.64 3jxsA1 ILE 141 HD13 0.05 -0.02 -0.18 -0.04 0.88 0.69 3jxsA1 ARG 142 H 0.03 0.60 0.37 -0.55 8.46 8.91 3jxsA1 ARG 142 HA -0.05 0.30 0.86 -0.75 4.34 4.70 3jxsA1 ARG 142 HB2 -0.03 -0.03 -0.09 -0.04 1.90 1.71 3jxsA1 ARG 142 HB3 -0.02 0.05 -0.03 -0.04 1.80 1.76 3jxsA1 ARG 142 HG2 0.00 0.07 -0.20 -0.04 1.67 1.50 3jxsA1 ARG 142 HG3 -0.02 -0.01 -0.21 -0.04 1.67 1.39 3jxsA1 ARG 142 HD2 0.01 0.08 -0.29 -0.04 3.22 2.97 3jxsA1 ARG 142 HD3 0.03 -0.13 -0.37 -0.04 3.22 2.70 3jxsA1 ALA 143 H -0.06 0.56 0.17 -0.55 8.40 8.52 3jxsA1 ALA 143 HA 0.03 0.21 1.18 -0.75 4.34 5.02 3jxsA1 ALA 143 HB3 0.08 -0.02 0.10 -0.04 1.41 1.53 3jxsA1 PRO 144 HA 0.16 0.10 0.66 -0.51 4.44 4.85 3jxsA1 PRO 144 HB2 0.06 -0.04 -0.07 -0.04 2.28 2.19 3jxsA1 PRO 144 HB3 -0.03 0.05 -0.09 -0.04 2.02 1.91 3jxsA1 PRO 144 HG2 -0.11 0.01 -0.14 -0.04 2.03 1.75 3jxsA1 PRO 144 HG3 -0.09 0.04 -0.14 -0.04 2.03 1.80 3jxsA1 PRO 144 HD2 -0.03 0.03 -0.18 -0.04 3.68 3.46 3jxsA1 PRO 144 HD3 -0.02 0.09 -0.49 -0.04 3.65 3.19 3jxsA1 ILE 145 H 0.31 0.65 0.41 -0.55 8.25 9.06 3jxsA1 ILE 145 HA -0.06 0.23 1.09 -0.75 4.18 4.69 3jxsA1 ILE 145 HB 0.30 -0.05 0.25 -0.04 1.89 2.35 3jxsA1 ILE 145 HG12 0.51 -0.06 -0.00 -0.04 1.49 1.90 3jxsA1 ILE 145 HG13 0.47 0.14 0.08 -0.04 1.21 1.86 3jxsA1 ILE 145 HG23 -0.52 -0.00 -0.15 -0.04 0.93 0.22 3jxsA1 ILE 145 HD13 0.67 -0.02 -0.01 -0.04 0.88 1.48 3jxsA1 HIS 146 H -0.23 0.64 0.34 -0.55 8.41 8.62 3jxsA1 HIS 146 HA 0.02 0.24 0.91 -0.75 4.63 5.05 3jxsA1 HIS 146 HB2 0.03 -0.14 0.15 -0.04 3.26 3.26 3jxsA1 HIS 146 HB3 -0.09 0.01 -0.23 -0.04 3.20 2.85 3jxsA1 HIS 146 HD2 0.03 0.02 -0.56 -0.04 6.97 6.42 3jxsA1 HIS 146 HE1 0.09 0.01 -0.10 -0.04 7.75 7.71 3jxsA1 PHE 147 H 0.24 0.75 0.41 -0.55 8.34 9.18 3jxsA1 PHE 147 HA 0.16 0.24 1.09 -0.75 4.62 5.35 3jxsA1 PHE 147 HB2 0.02 0.02 -0.06 -0.04 3.15 3.09 3jxsA1 PHE 147 HB3 -0.00 -0.01 0.10 -0.04 3.06 3.11 3jxsA1 PHE 147 HD2 0.09 0.02 -0.17 -0.04 7.28 7.18 3jxsA1 PHE 147 HE2 0.16 -0.02 -0.13 -0.04 7.38 7.34 3jxsA1 PHE 147 HZ 0.17 0.01 -0.13 -0.04 7.32 7.33 3jxsA1 GLY 148 H -0.10 0.49 0.24 -0.55 8.43 8.51 3jxsA1 GLY 148 HA2 -0.05 0.15 0.41 -0.51 4.01 4.01 3jxsA1 GLY 148 HA3 -0.18 -0.08 0.45 -0.51 4.01 3.69 3jxsA1 PHE 149 H 0.12 0.56 -0.13 -0.55 8.34 8.34 3jxsA1 PHE 149 HA -0.04 0.11 0.74 -0.75 4.62 4.68 3jxsA1 PHE 149 HB2 -0.03 0.10 0.04 -0.04 3.15 3.23 3jxsA1 PHE 149 HB3 -0.04 -0.08 0.01 -0.04 3.06 2.90 3jxsA1 PHE 149 HD2 -0.05 0.13 -0.11 -0.04 7.28 7.20 3jxsA1 PHE 149 HE2 -0.09 0.04 -0.12 -0.04 7.38 7.17 3jxsA1 PHE 149 HZ -0.08 -0.06 -0.10 -0.04 7.32 7.03 3jxsA1 ALA 150 H 0.09 0.19 0.12 -0.55 8.40 8.26 3jxsA1 ALA 150 HA 0.01 0.08 0.36 -0.75 4.34 4.04 3jxsA1 ALA 150 HB3 0.02 0.03 0.07 -0.04 1.41 1.48 3jxsA1 ALA 151 H 0.09 0.00 -0.24 -0.55 8.40 7.70 3jxsA1 ALA 151 HA 0.01 0.08 0.38 -0.75 4.34 4.06 3jxsA1 ALA 151 HB3 -0.01 0.06 0.02 -0.04 1.41 1.44 3jxsA1 ASN 152 H 0.08 0.33 -0.52 -0.55 8.53 7.88 3jxsA1 ASN 152 HA 0.01 0.14 0.71 -0.75 4.76 4.87 3jxsA1 ASN 152 HB2 0.08 0.18 0.12 -0.04 2.88 3.21 3jxsA1 ASN 152 HB3 0.03 -0.06 0.12 -0.04 2.79 2.84 3jxsA1 ASN 152 HD21 0.21 0.56 0.26 -0.04 7.03 8.01 3jxsA1 ASN 152 HD22 0.24 0.38 0.25 -0.04 7.74 8.57 3jxsA1 VAL 153 H 0.01 0.36 -0.25 -0.55 8.24 7.80 3jxsA1 VAL 153 HA -0.03 0.09 0.32 -0.75 4.13 3.75 3jxsA1 VAL 153 HB -0.01 0.08 0.09 -0.04 2.12 2.23 3jxsA1 VAL 153 HG13 -0.03 -0.01 -0.23 -0.04 0.97 0.66 3jxsA1 VAL 153 HG23 -0.02 -0.04 -0.10 -0.04 0.95 0.75 3jxsA1 GLY 154 H -0.05 0.60 0.40 -0.55 8.43 8.84 3jxsA1 GLY 154 HA2 -0.04 -0.05 0.37 -0.51 4.01 3.78 3jxsA1 GLY 154 HA3 -0.03 0.08 0.64 -0.51 4.01 4.19 3jxsA1 ASN 155 H -0.05 0.59 0.03 -0.55 8.53 8.56 3jxsA1 ASN 155 HA -0.05 0.08 0.85 -0.75 4.76 4.88 3jxsA1 ASN 155 HB2 -0.03 0.12 -0.14 -0.04 2.88 2.79 3jxsA1 ASN 155 HB3 -0.04 -0.01 0.00 -0.04 2.79 2.70 3jxsA1 ASN 155 HD21 -0.01 0.46 -0.08 -0.04 7.03 7.36 3jxsA1 ASN 155 HD22 -0.01 0.09 -0.18 -0.04 7.74 7.59 3jxsA1 THR 156 H -0.09 0.08 0.25 -0.55 8.28 7.97 3jxsA1 THR 156 HA -0.26 0.35 0.96 -0.75 4.39 4.69 3jxsA1 THR 156 HB -0.22 -0.07 0.10 -0.04 4.32 4.08 3jxsA1 THR 156 HG23 -0.62 -0.00 -0.27 -0.04 1.22 0.29 3jxsA1 ILE 157 H -0.32 0.72 0.35 -0.55 8.25 8.45 3jxsA1 ILE 157 HA -0.13 0.21 1.15 -0.75 4.18 4.66 3jxsA1 ILE 157 HB -0.06 -0.02 0.13 -0.04 1.89 1.90 3jxsA1 ILE 157 HG12 0.12 -0.01 -0.09 -0.04 1.49 1.47 3jxsA1 ILE 157 HG13 -0.00 -0.00 -0.15 -0.04 1.21 1.01 3jxsA1 ILE 157 HG23 0.25 0.02 -0.18 -0.04 0.93 0.97 3jxsA1 ILE 157 HD13 0.01 -0.01 -0.05 -0.04 0.88 0.80 3jxsA1 TYR 158 H 0.05 0.85 0.38 -0.55 8.29 9.02 3jxsA1 TYR 158 HA 0.04 0.34 1.02 -0.75 4.56 5.21 3jxsA1 TYR 158 HB2 -0.41 -0.06 0.04 -0.04 3.06 2.59 3jxsA1 TYR 158 HB3 0.15 0.03 -0.06 -0.04 2.98 3.06 3jxsA1 TYR 158 HD2 -0.11 0.05 -0.28 -0.04 7.15 6.78 3jxsA1 TYR 158 HE2 -0.07 -0.02 -0.17 -0.04 6.85 6.56 3jxsA1 ILE 159 H 0.28 0.60 0.40 -0.55 8.25 8.99 3jxsA1 ILE 159 HA 0.64 0.34 1.06 -0.75 4.18 5.47 3jxsA1 ILE 159 HB 0.50 0.01 0.13 -0.04 1.89 2.49 3jxsA1 ILE 159 HG12 0.18 0.05 0.04 -0.04 1.49 1.72 3jxsA1 ILE 159 HG13 0.27 -0.08 -0.03 -0.04 1.21 1.33 3jxsA1 ILE 159 HG23 0.53 -0.01 -0.16 -0.04 0.93 1.25 3jxsA1 ILE 159 HD13 0.35 -0.01 -0.06 -0.04 0.88 1.12 3jxsA1 ASP 160 H 0.54 0.64 0.38 -0.55 8.40 9.41 3jxsA1 ASP 160 HA 0.47 0.09 0.47 -0.75 4.63 4.90 3jxsA1 ASP 160 HB2 0.17 0.07 -0.08 -0.04 2.71 2.82 3jxsA1 ASP 160 HB3 -0.14 -0.06 -0.03 -0.04 2.70 2.43 3jxsA1 GLY 161 H 0.15 0.14 0.27 -0.55 8.43 8.45 3jxsA1 GLY 161 HA2 0.10 -0.03 0.17 -0.51 4.01 3.74 3jxsA1 GLY 161 HA3 0.25 0.05 0.22 -0.51 4.01 4.02 3jxsA1 LEU 162 H 0.16 0.44 -0.03 -0.55 8.37 8.41 3jxsA1 LEU 162 HA -0.04 0.30 0.68 -0.75 4.35 4.54 3jxsA1 LEU 162 HB2 0.29 -0.00 0.08 -0.04 1.64 1.97 3jxsA1 LEU 162 HB3 0.18 -0.04 0.17 -0.04 1.64 1.91 3jxsA1 LEU 162 HG -0.22 -0.10 -0.33 -0.04 1.64 0.94 3jxsA1 LEU 162 HD13 -0.73 0.07 -0.06 -0.04 0.93 0.18 3jxsA1 LEU 162 HD23 -0.18 -0.01 -0.04 -0.04 0.89 0.62 3jxsA1 ALA 163 H -0.15 0.80 0.44 -0.55 8.40 8.94 3jxsA1 ALA 163 HA -0.07 0.05 0.79 -0.75 4.34 4.35 3jxsA1 ALA 163 HB3 -0.02 0.00 -0.04 -0.04 1.41 1.31 3jxsA1 ILE 164 H -0.08 0.10 0.10 -0.55 8.25 7.82 3jxsA1 ILE 164 HA 0.00 0.40 1.01 -0.75 4.18 4.84 3jxsA1 ILE 164 HB -0.08 -0.14 0.13 -0.04 1.89 1.76 3jxsA1 ILE 164 HG12 0.02 0.05 -0.07 -0.04 1.49 1.45 3jxsA1 ILE 164 HG13 -0.24 -0.06 -0.33 -0.04 1.21 0.54 3jxsA1 ILE 164 HG23 0.05 0.00 -0.21 -0.04 0.93 0.73 3jxsA1 ILE 164 HD13 -0.04 0.00 -0.13 -0.04 0.88 0.68 3jxsA1 VAL 165 H 0.06 0.71 0.30 -0.55 8.24 8.77 3jxsA1 VAL 165 HA 0.10 0.27 1.00 -0.75 4.13 4.75 3jxsA1 VAL 165 HB 0.01 0.02 -0.07 -0.04 2.12 2.03 3jxsA1 VAL 165 HG13 -0.00 -0.02 -0.44 -0.04 0.97 0.47 3jxsA1 VAL 165 HG23 -0.01 0.03 -0.06 -0.04 0.95 0.88 3jxsA1 ASP 166 H 0.03 0.29 0.16 -0.55 8.40 8.33 3jxsA1 ASP 166 HA -0.43 0.14 0.18 -0.75 4.63 3.77 3jxsA1 ASP 166 HB2 -0.10 0.04 0.15 -0.04 2.71 2.77 3jxsA1 ASP 166 HB3 -0.10 -0.02 0.14 -0.04 2.70 2.69