============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. PHE 16 1.000 4.788 -0.757 2.443 -99.200 -91.000 TRP 31 1.040 0.628 1.717 -2.894 -99.200 -91.000 TRP6 31 1.020 -1.686 2.041 -2.656 -99.200 -91.000 HIS 39 0.900 8.375 -5.308 -2.064 -99.200 -91.000 PHE 43 1.000 -4.510 0.041 2.520 -99.200 -91.000 HIS 58 0.900 -2.887 -1.889 -4.088 -99.200 -91.000 PHE 63 1.000 6.248 -11.662 -7.408 -99.200 -91.000 PHE 69 1.000 -0.530 -3.903 -7.782 -99.200 -91.000 PHE 73 1.000 -5.962 5.881 0.002 -99.200 -91.000 TYR 79 0.840 -9.215 2.344 4.306 -99.200 -91.000 TYR 81 0.840 0.486 1.223 2.392 -99.200 -91.000 TYR 82 0.840 -0.340 -6.202 6.648 -99.200 -91.000 HIS 86 0.900 9.126 -7.877 2.746 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jxfA30 ALA 1 H -0.03 0.00 0.02 -0.55 8.40 7.84 1jxfA30 ALA 1 HA -0.04 -0.07 0.23 -0.75 4.34 3.70 1jxfA30 ALA 1 HB3 -0.03 -0.01 0.06 -0.04 1.41 1.38 1jxfA30 ASN 2 H -0.07 0.21 0.11 -0.55 8.53 8.23 1jxfA30 ASN 2 HA -0.10 0.22 0.86 -0.75 4.76 4.98 1jxfA30 ASN 2 HB2 -0.14 -0.05 -0.17 -0.04 2.88 2.49 1jxfA30 ASN 2 HB3 -0.17 0.04 -0.22 -0.04 2.79 2.40 1jxfA30 ASN 2 HD21 -0.08 0.06 -0.05 -0.04 7.03 6.92 1jxfA30 ASN 2 HD22 -0.05 -0.00 -0.20 -0.04 7.74 7.44 1jxfA30 ALA 3 H -0.23 0.43 0.28 -0.55 8.40 8.34 1jxfA30 ALA 3 HA -0.14 0.08 0.66 -0.75 4.34 4.18 1jxfA30 ALA 3 HB3 -0.22 0.03 0.12 -0.04 1.41 1.30 1jxfA30 THR 4 H -0.13 0.15 0.23 -0.55 8.28 7.98 1jxfA30 THR 4 HA -0.23 0.13 0.57 -0.75 4.39 4.11 1jxfA30 THR 4 HB -0.08 -0.01 0.15 -0.04 4.32 4.33 1jxfA30 THR 4 HG23 -0.06 -0.01 -0.17 -0.04 1.22 0.94 1jxfA30 VAL 5 H -0.38 0.49 0.10 -0.55 8.24 7.90 1jxfA30 VAL 5 HA -0.10 0.19 0.84 -0.75 4.13 4.31 1jxfA30 VAL 5 HB -1.23 0.03 0.02 -0.04 2.12 0.89 1jxfA30 VAL 5 HG13 0.15 0.02 -0.31 -0.04 0.97 0.78 1jxfA30 VAL 5 HG23 -0.28 0.03 -0.33 -0.04 0.95 0.34 1jxfA30 LYS 6 H 0.04 0.39 0.19 -0.55 8.42 8.49 1jxfA30 LYS 6 HA 0.17 -0.19 0.63 -0.75 4.32 4.17 1jxfA30 LYS 6 HB2 0.06 0.15 0.08 -0.04 1.87 2.12 1jxfA30 LYS 6 HB3 0.06 -0.06 -0.03 -0.04 1.79 1.72 1jxfA30 LYS 6 HG2 0.03 -0.06 -0.08 -0.04 1.46 1.31 1jxfA30 LYS 6 HG3 0.02 -0.11 -0.09 -0.04 1.46 1.24 1jxfA30 LYS 6 HD2 0.01 -0.03 -0.05 -0.04 1.69 1.58 1jxfA30 LYS 6 HD3 0.03 0.14 0.02 -0.04 1.68 1.83 1jxfA30 LYS 6 HE2 0.02 -0.03 -0.08 -0.04 2.99 2.86 1jxfA30 LYS 6 HE3 0.01 -0.02 -0.04 -0.04 2.99 2.90 1jxfA30 MET 7 H 0.19 0.27 0.27 -0.55 8.47 8.65 1jxfA30 MET 7 HA 0.34 0.12 0.54 -0.75 4.52 4.76 1jxfA30 MET 7 HB2 -0.06 -0.06 0.23 -0.04 2.15 2.22 1jxfA30 MET 7 HB3 -0.30 -0.01 -0.04 -0.04 2.03 1.64 1jxfA30 MET 7 HG2 0.27 0.04 -0.12 -0.04 2.63 2.77 1jxfA30 MET 7 HG3 0.65 0.06 -0.09 -0.04 2.56 3.14 1jxfA30 MET 7 HE3 0.17 -0.02 -0.08 -0.04 2.10 2.12 1jxfA30 GLY 8 H -0.15 -0.01 0.07 -0.55 8.43 7.79 1jxfA30 GLY 8 HA2 -0.22 -0.06 0.70 -0.51 4.01 3.92 1jxfA30 GLY 8 HA3 -0.11 0.00 0.41 -0.51 4.01 3.80 1jxfA30 SER 9 H 0.00 0.13 0.30 -0.55 8.46 8.34 1jxfA30 SER 9 HA 0.00 0.31 1.00 -0.75 4.49 5.05 1jxfA30 SER 9 HB2 0.00 -0.02 0.07 -0.04 3.95 3.97 1jxfA30 SER 9 HB3 -0.01 0.14 0.02 -0.04 3.93 4.04 1jxfA30 ASP 10 H 0.01 0.23 0.07 -0.55 8.40 8.16 1jxfA30 ASP 10 HA 0.02 0.14 0.63 -0.75 4.63 4.66 1jxfA30 ASP 10 HB2 0.01 0.03 0.07 -0.04 2.71 2.78 1jxfA30 ASP 10 HB3 0.01 0.01 0.21 -0.04 2.70 2.88 1jxfA30 SER 11 H 0.02 0.33 -0.29 -0.55 8.46 7.97 1jxfA30 SER 11 HA 0.01 0.11 0.41 -0.75 4.49 4.26 1jxfA30 SER 11 HB2 0.01 0.25 -0.06 -0.04 3.95 4.10 1jxfA30 SER 11 HB3 0.01 -0.19 -0.12 -0.04 3.93 3.59 1jxfA30 GLY 12 H 0.01 0.03 0.01 -0.55 8.43 7.94 1jxfA30 GLY 12 HA2 0.01 0.03 0.29 -0.51 4.01 3.83 1jxfA30 GLY 12 HA3 0.00 0.13 0.48 -0.51 4.01 4.11 1jxfA30 ALA 13 H 0.01 0.11 0.14 -0.55 8.40 8.11 1jxfA30 ALA 13 HA -0.02 0.20 0.78 -0.75 4.34 4.55 1jxfA30 ALA 13 HB3 -0.01 0.02 -0.10 -0.04 1.41 1.28 1jxfA30 LEU 14 H -0.04 0.20 0.09 -0.55 8.37 8.07 1jxfA30 LEU 14 HA -0.02 0.01 0.73 -0.75 4.35 4.31 1jxfA30 LEU 14 HB2 0.04 0.05 0.06 -0.04 1.64 1.75 1jxfA30 LEU 14 HB3 0.14 0.10 0.10 -0.04 1.64 1.95 1jxfA30 LEU 14 HG -0.14 -0.05 0.21 -0.04 1.64 1.63 1jxfA30 LEU 14 HD13 -0.41 -0.00 0.07 -0.04 0.93 0.56 1jxfA30 LEU 14 HD23 -0.27 0.02 0.05 -0.04 0.89 0.65 1jxfA30 VAL 15 H -0.12 0.23 0.16 -0.55 8.24 7.95 1jxfA30 VAL 15 HA -0.06 0.06 0.78 -0.75 4.13 4.15 1jxfA30 VAL 15 HB 0.02 0.04 -0.07 -0.04 2.12 2.07 1jxfA30 VAL 15 HG13 -0.01 -0.01 -0.35 -0.04 0.97 0.56 1jxfA30 VAL 15 HG23 -0.01 -0.01 -0.19 -0.04 0.95 0.70 1jxfA30 PHE 16 H 0.14 0.03 0.12 -0.55 8.34 8.08 1jxfA30 PHE 16 HA 0.12 0.42 0.72 -0.75 4.62 5.13 1jxfA30 PHE 16 HB2 0.01 0.08 0.07 -0.04 3.15 3.27 1jxfA30 PHE 16 HB3 0.11 0.02 -0.13 -0.04 3.06 3.02 1jxfA30 PHE 16 HD2 0.22 0.00 -0.25 -0.04 7.28 7.21 1jxfA30 PHE 16 HE2 0.17 0.04 -0.08 -0.04 7.38 7.48 1jxfA30 PHE 16 HZ 0.08 -0.03 -0.31 -0.04 7.32 7.02 1jxfA30 GLU 17 H 0.20 0.68 0.17 -0.55 8.60 9.10 1jxfA30 GLU 17 HA 0.13 -0.17 0.74 -0.75 4.29 4.24 1jxfA30 GLU 17 HB2 0.07 0.09 -0.21 -0.04 2.09 2.00 1jxfA30 GLU 17 HB3 0.06 -0.02 -0.04 -0.04 1.99 1.95 1jxfA30 GLU 17 HG2 0.06 -0.05 0.11 -0.04 2.34 2.41 1jxfA30 GLU 17 HG3 0.07 0.06 0.08 -0.04 2.34 2.51 1jxfA30 PRO 18 HA 0.08 -0.01 0.46 -0.51 4.44 4.46 1jxfA30 PRO 18 HB2 0.06 0.19 -0.06 -0.04 2.28 2.43 1jxfA30 PRO 18 HB3 0.04 -0.01 0.12 -0.04 2.02 2.14 1jxfA30 PRO 18 HG2 0.02 0.01 0.03 -0.04 2.03 2.05 1jxfA30 PRO 18 HG3 0.01 0.00 0.12 -0.04 2.03 2.12 1jxfA30 PRO 18 HD2 -0.01 0.10 0.35 -0.04 3.68 4.08 1jxfA30 PRO 18 HD3 0.00 0.10 0.37 -0.04 3.65 4.08 1jxfA30 SER 19 H 0.10 0.11 0.24 -0.55 8.46 8.37 1jxfA30 SER 19 HA 0.18 0.11 0.34 -0.75 4.49 4.36 1jxfA30 SER 19 HB2 0.08 -0.02 0.21 -0.04 3.95 4.18 1jxfA30 SER 19 HB3 0.11 0.17 0.30 -0.04 3.93 4.47 1jxfA30 THR 20 H 0.09 0.04 -0.23 -0.55 8.28 7.63 1jxfA30 THR 20 HA 0.12 0.40 1.00 -0.75 4.39 5.16 1jxfA30 THR 20 HB 0.06 -0.04 0.04 -0.04 4.32 4.34 1jxfA30 THR 20 HG23 0.06 0.01 -0.12 -0.04 1.22 1.13 1jxfA30 VAL 21 H 0.15 0.40 0.21 -0.55 8.24 8.46 1jxfA30 VAL 21 HA 0.06 0.15 0.94 -0.75 4.13 4.52 1jxfA30 VAL 21 HB 0.02 -0.03 0.01 -0.04 2.12 2.08 1jxfA30 VAL 21 HG13 0.08 0.01 -0.36 -0.04 0.97 0.66 1jxfA30 VAL 21 HG23 0.17 -0.01 -0.13 -0.04 0.95 0.94 1jxfA30 THR 22 H 0.05 0.19 0.08 -0.55 8.28 8.05 1jxfA30 THR 22 HA 0.09 0.43 1.04 -0.75 4.39 5.19 1jxfA30 THR 22 HB 0.04 -0.06 0.10 -0.04 4.32 4.36 1jxfA30 THR 22 HG23 0.04 -0.00 -0.10 -0.04 1.22 1.11 1jxfA30 ILE 23 H 0.15 0.25 0.14 -0.55 8.25 8.24 1jxfA30 ILE 23 HA 0.03 0.19 0.96 -0.75 4.18 4.60 1jxfA30 ILE 23 HB 0.01 -0.10 0.19 -0.04 1.89 1.95 1jxfA30 ILE 23 HG12 0.17 -0.02 -0.08 -0.04 1.49 1.51 1jxfA30 ILE 23 HG13 0.32 -0.01 -0.02 -0.04 1.21 1.46 1jxfA30 ILE 23 HG23 -0.04 -0.01 -0.13 -0.04 0.93 0.71 1jxfA30 ILE 23 HD13 0.08 0.01 -0.12 -0.04 0.88 0.81 1jxfA30 LYS 24 H 0.03 0.08 0.16 -0.55 8.42 8.14 1jxfA30 LYS 24 HA 0.04 0.11 0.63 -0.75 4.32 4.35 1jxfA30 LYS 24 HB2 0.02 -0.00 0.08 -0.04 1.87 1.93 1jxfA30 LYS 24 HB3 0.02 0.02 0.19 -0.04 1.79 1.99 1jxfA30 LYS 24 HG2 0.02 -0.05 0.02 -0.04 1.46 1.41 1jxfA30 LYS 24 HG3 0.01 0.03 0.06 -0.04 1.46 1.51 1jxfA30 LYS 24 HD2 0.01 0.02 0.05 -0.04 1.69 1.73 1jxfA30 LYS 24 HD3 0.02 0.00 0.05 -0.04 1.68 1.71 1jxfA30 LYS 24 HE2 0.01 0.03 -0.06 -0.04 2.99 2.93 1jxfA30 LYS 24 HE3 0.01 -0.00 0.00 -0.04 2.99 2.95 1jxfA30 ALA 25 H 0.04 0.17 0.22 -0.55 8.40 8.28 1jxfA30 ALA 25 HA 0.08 0.36 0.85 -0.75 4.34 4.87 1jxfA30 ALA 25 HB3 0.03 0.02 0.13 -0.04 1.41 1.55 1jxfA30 GLY 26 H 0.08 0.69 0.28 -0.55 8.43 8.93 1jxfA30 GLY 26 HA2 0.04 -0.09 0.29 -0.51 4.01 3.74 1jxfA30 GLY 26 HA3 0.03 0.14 0.71 -0.51 4.01 4.38 1jxfA30 GLU 27 H 0.05 0.12 -0.59 -0.55 8.60 7.63 1jxfA30 GLU 27 HA -0.01 0.12 0.47 -0.75 4.29 4.12 1jxfA30 GLU 27 HB2 0.01 -0.04 -0.06 -0.04 2.09 1.95 1jxfA30 GLU 27 HB3 -0.03 0.08 0.03 -0.04 1.99 2.03 1jxfA30 GLU 27 HG2 -0.05 0.02 0.13 -0.04 2.34 2.39 1jxfA30 GLU 27 HG3 -0.05 -0.07 0.20 -0.04 2.34 2.38 1jxfA30 GLU 28 H -0.10 0.13 0.21 -0.55 8.60 8.29 1jxfA30 GLU 28 HA -0.18 0.24 1.14 -0.75 4.29 4.74 1jxfA30 GLU 28 HB2 -0.09 -0.03 0.01 -0.04 2.09 1.94 1jxfA30 GLU 28 HB3 -0.10 -0.09 0.09 -0.04 1.99 1.86 1jxfA30 GLU 28 HG2 -0.01 -0.02 -0.17 -0.04 2.34 2.09 1jxfA30 GLU 28 HG3 -0.01 0.04 -0.17 -0.04 2.34 2.15 1jxfA30 VAL 29 H -0.32 0.21 0.27 -0.55 8.24 7.85 1jxfA30 VAL 29 HA -0.48 -0.02 0.95 -0.75 4.13 3.82 1jxfA30 VAL 29 HB -1.42 -0.07 0.02 -0.04 2.12 0.61 1jxfA30 VAL 29 HG13 -1.38 0.10 -0.15 -0.04 0.97 -0.50 1jxfA30 VAL 29 HG23 -1.01 0.01 -0.06 -0.04 0.95 -0.15 1jxfA30 LYS 30 H -0.31 0.16 0.01 -0.55 8.42 7.72 1jxfA30 LYS 30 HA 0.01 0.30 0.83 -0.75 4.32 4.70 1jxfA30 LYS 30 HB2 -0.10 -0.12 -0.03 -0.04 1.87 1.58 1jxfA30 LYS 30 HB3 -0.11 -0.05 -0.08 -0.04 1.79 1.51 1jxfA30 LYS 30 HG2 -0.01 0.09 0.06 -0.04 1.46 1.56 1jxfA30 LYS 30 HG3 0.03 0.21 0.16 -0.04 1.46 1.83 1jxfA30 LYS 30 HD2 -0.02 0.00 -0.07 -0.04 1.69 1.57 1jxfA30 LYS 30 HD3 -0.04 -0.07 -0.07 -0.04 1.68 1.46 1jxfA30 LYS 30 HE2 -0.05 -0.05 -0.05 -0.04 2.99 2.80 1jxfA30 LYS 30 HE3 -0.03 0.04 -0.02 -0.04 2.99 2.93 1jxfA30 TRP 31 H 0.22 0.32 0.35 -0.55 7.97 8.31 1jxfA30 TRP 31 HA 0.03 0.38 0.88 -0.75 4.62 5.16 1jxfA30 TRP 31 HB2 0.13 -0.16 0.04 -0.04 3.23 3.19 1jxfA30 TRP 31 HB3 0.15 -0.06 0.08 -0.04 3.23 3.36 1jxfA30 TRP 31 HD1 0.20 -0.06 -0.05 -0.04 7.22 7.27 1jxfA30 TRP 31 HE1 -0.37 -0.01 -0.17 -0.04 10.20 9.60 1jxfA30 TRP 31 HE3 -0.11 -0.05 -0.53 -0.04 7.59 6.85 1jxfA30 TRP 31 HZ2 -0.76 -0.03 -0.17 -0.04 7.44 6.45 1jxfA30 TRP 31 HZ3 -0.00 -0.17 -0.21 -0.04 7.13 6.71 1jxfA30 TRP 31 HH2 0.44 -0.08 -0.13 -0.04 7.19 7.38 1jxfA30 VAL 32 H 0.32 0.30 0.20 -0.55 8.24 8.51 1jxfA30 VAL 32 HA 0.06 0.15 0.82 -0.75 4.13 4.40 1jxfA30 VAL 32 HB 0.08 -0.08 -0.00 -0.04 2.12 2.07 1jxfA30 VAL 32 HG13 0.03 0.00 -0.21 -0.04 0.97 0.75 1jxfA30 VAL 32 HG23 0.02 0.04 -0.37 -0.04 0.95 0.59 1jxfA30 ASN 33 H 0.01 0.13 0.00 -0.55 8.53 8.12 1jxfA30 ASN 33 HA 0.07 0.07 0.59 -0.75 4.76 4.73 1jxfA30 ASN 33 HB2 -0.04 -0.05 0.13 -0.04 2.88 2.88 1jxfA30 ASN 33 HB3 0.02 0.13 0.16 -0.04 2.79 3.06 1jxfA30 ASN 33 HD21 0.11 0.31 0.02 -0.04 7.03 7.43 1jxfA30 ASN 33 HD22 0.12 -0.01 -0.23 -0.04 7.74 7.57 1jxfA30 ASN 34 H 0.08 0.17 0.23 -0.55 8.53 8.47 1jxfA30 ASN 34 HA 0.06 0.21 0.90 -0.75 4.76 5.17 1jxfA30 ASN 34 HB2 -0.06 0.00 0.12 -0.04 2.88 2.91 1jxfA30 ASN 34 HB3 0.05 -0.02 0.17 -0.04 2.79 2.95 1jxfA30 ASN 34 HD21 0.02 0.31 -0.41 -0.04 7.03 6.91 1jxfA30 ASN 34 HD22 0.02 0.05 -0.60 -0.04 7.74 7.17 1jxfA30 LYS 35 H 0.09 0.10 0.10 -0.55 8.42 8.15 1jxfA30 LYS 35 HA 0.10 0.16 0.46 -0.75 4.32 4.29 1jxfA30 LYS 35 HB2 0.05 -0.02 0.02 -0.04 1.87 1.87 1jxfA30 LYS 35 HB3 0.04 -0.05 0.10 -0.04 1.79 1.83 1jxfA30 LYS 35 HG2 0.06 0.00 -0.18 -0.04 1.46 1.30 1jxfA30 LYS 35 HG3 0.04 0.03 -0.02 -0.04 1.46 1.47 1jxfA30 LYS 35 HD2 0.02 0.02 -0.02 -0.04 1.69 1.68 1jxfA30 LYS 35 HD3 0.02 -0.00 0.02 -0.04 1.68 1.68 1jxfA30 LYS 35 HE2 0.05 0.02 -0.07 -0.04 2.99 2.95 1jxfA30 LYS 35 HE3 0.04 -0.00 -0.07 -0.04 2.99 2.91 1jxfA30 LEU 36 H 0.00 0.08 0.09 -0.55 8.37 8.00 1jxfA30 LEU 36 HA -0.08 0.02 0.35 -0.75 4.35 3.90 1jxfA30 LEU 36 HB2 0.07 0.18 0.36 -0.04 1.64 2.20 1jxfA30 LEU 36 HB3 -0.07 0.02 0.08 -0.04 1.64 1.63 1jxfA30 LEU 36 HG 0.05 -0.21 -0.83 -0.04 1.64 0.61 1jxfA30 LEU 36 HD13 0.03 0.01 -0.36 -0.04 0.93 0.57 1jxfA30 LEU 36 HD23 -0.02 0.02 -0.07 -0.04 0.89 0.79 1jxfA30 SER 37 H -0.14 -0.01 0.09 -0.55 8.46 7.86 1jxfA30 SER 37 HA -0.26 0.15 0.25 -0.75 4.49 3.88 1jxfA30 SER 37 HB2 -0.09 0.01 0.07 -0.04 3.95 3.90 1jxfA30 SER 37 HB3 -0.16 -0.03 0.10 -0.04 3.93 3.80 1jxfA30 PRO 38 HA -0.29 0.05 0.32 -0.51 4.44 4.01 1jxfA30 PRO 38 HB2 0.20 -0.02 -0.08 -0.04 2.28 2.34 1jxfA30 PRO 38 HB3 -0.04 0.05 0.02 -0.04 2.02 2.01 1jxfA30 PRO 38 HG2 -0.08 -0.01 0.03 -0.04 2.03 1.93 1jxfA30 PRO 38 HG3 -0.10 0.05 0.04 -0.04 2.03 1.98 1jxfA30 PRO 38 HD2 -0.18 0.07 0.21 -0.04 3.68 3.75 1jxfA30 PRO 38 HD3 -0.21 0.12 0.27 -0.04 3.65 3.78 1jxfA30 HIS 39 H 0.48 0.27 0.05 -0.55 8.41 8.66 1jxfA30 HIS 39 HA 0.11 0.12 0.91 -0.75 4.63 5.01 1jxfA30 HIS 39 HB2 0.18 0.03 0.01 -0.04 3.26 3.44 1jxfA30 HIS 39 HB3 0.15 -0.07 0.07 -0.04 3.20 3.31 1jxfA30 HIS 39 HD2 0.07 0.02 -0.54 -0.04 6.97 6.48 1jxfA30 HIS 39 HE1 0.18 -0.13 0.03 -0.04 7.75 7.80 1jxfA30 ASN 40 H 0.20 0.15 0.20 -0.55 8.53 8.54 1jxfA30 ASN 40 HA 0.13 0.30 1.05 -0.75 4.76 5.48 1jxfA30 ASN 40 HB2 -0.03 -0.01 -0.04 -0.04 2.88 2.76 1jxfA30 ASN 40 HB3 -0.05 0.10 0.27 -0.04 2.79 3.07 1jxfA30 ASN 40 HD21 0.03 0.03 -0.06 -0.04 7.03 6.98 1jxfA30 ASN 40 HD22 0.08 0.05 -0.10 -0.04 7.74 7.72 1jxfA30 ILE 41 H -0.36 0.55 0.25 -0.55 8.25 8.14 1jxfA30 ILE 41 HA -0.26 0.24 0.93 -0.75 4.18 4.33 1jxfA30 ILE 41 HB -1.69 0.14 0.23 -0.04 1.89 0.52 1jxfA30 ILE 41 HG12 -1.36 0.04 -0.12 -0.04 1.49 0.01 1jxfA30 ILE 41 HG13 -0.18 0.12 -0.27 -0.04 1.21 0.84 1jxfA30 ILE 41 HG23 -1.50 -0.02 -0.14 -0.04 0.93 -0.78 1jxfA30 ILE 41 HD13 -0.00 0.01 -0.13 -0.04 0.88 0.71 1jxfA30 VAL 42 H -0.21 0.50 0.07 -0.55 8.24 8.05 1jxfA30 VAL 42 HA -0.22 0.13 0.91 -0.75 4.13 4.20 1jxfA30 VAL 42 HB 0.05 0.03 -0.04 -0.04 2.12 2.11 1jxfA30 VAL 42 HG13 -0.02 0.00 -0.08 -0.04 0.97 0.84 1jxfA30 VAL 42 HG23 0.10 0.06 -0.09 -0.04 0.95 0.98 1jxfA30 PHE 43 H -0.09 0.20 0.06 -0.55 8.34 7.96 1jxfA30 PHE 43 HA -0.23 0.25 0.64 -0.75 4.62 4.53 1jxfA30 PHE 43 HB2 -0.13 0.08 -0.01 -0.04 3.15 3.04 1jxfA30 PHE 43 HB3 -0.00 -0.08 -0.07 -0.04 3.06 2.87 1jxfA30 PHE 43 HD2 -0.05 0.17 -0.67 -0.04 7.28 6.69 1jxfA30 PHE 43 HE2 0.34 0.13 -0.50 -0.04 7.38 7.30 1jxfA30 PHE 43 HZ 0.24 0.04 -0.21 -0.04 7.32 7.35 1jxfA30 ALA 44 H -0.21 0.60 0.33 -0.55 8.40 8.57 1jxfA30 ALA 44 HA 0.05 0.05 0.64 -0.75 4.34 4.33 1jxfA30 ALA 44 HB3 0.11 0.01 0.06 -0.04 1.41 1.55 1jxfA30 ALA 45 H 0.05 0.17 0.13 -0.55 8.40 8.20 1jxfA30 ALA 45 HA 0.00 -0.06 0.27 -0.75 4.34 3.79 1jxfA30 ALA 45 HB3 0.01 0.04 0.03 -0.04 1.41 1.45 1jxfA30 ASP 46 H -0.05 0.08 0.26 -0.55 8.40 8.15 1jxfA30 ASP 46 HA -0.01 0.19 1.03 -0.75 4.63 5.09 1jxfA30 ASP 46 HB2 0.00 -0.03 0.18 -0.04 2.71 2.83 1jxfA30 ASP 46 HB3 0.04 0.07 0.09 -0.04 2.70 2.85 1jxfA30 GLY 47 H -0.06 0.26 -0.14 -0.55 8.43 7.94 1jxfA30 GLY 47 HA2 -0.07 0.01 0.35 -0.51 4.01 3.80 1jxfA30 GLY 47 HA3 -0.10 0.22 0.86 -0.51 4.01 4.48 1jxfA30 VAL 48 H -0.21 0.03 -0.35 -0.55 8.24 7.16 1jxfA30 VAL 48 HA -0.21 0.19 0.60 -0.75 4.13 3.97 1jxfA30 VAL 48 HB -0.80 0.03 -0.14 -0.04 2.12 1.17 1jxfA30 VAL 48 HG13 -0.15 -0.04 -0.16 -0.04 0.97 0.58 1jxfA30 VAL 48 HG23 -0.51 0.01 -0.08 -0.04 0.95 0.33 1jxfA30 ASP 49 H -0.06 0.08 0.08 -0.55 8.40 7.95 1jxfA30 ASP 49 HA -0.03 0.22 0.44 -0.75 4.63 4.51 1jxfA30 ASP 49 HB2 -0.01 0.14 0.11 -0.04 2.71 2.91 1jxfA30 ASP 49 HB3 0.02 -0.14 0.02 -0.04 2.70 2.56 1jxfA30 ALA 50 H 0.00 0.15 0.17 -0.55 8.40 8.17 1jxfA30 ALA 50 HA 0.02 0.21 0.62 -0.75 4.34 4.43 1jxfA30 ALA 50 HB3 0.01 0.05 0.12 -0.04 1.41 1.55 1jxfA30 ASP 51 H 0.01 0.13 0.13 -0.55 8.40 8.13 1jxfA30 ASP 51 HA 0.01 0.13 0.36 -0.75 4.63 4.37 1jxfA30 ASP 51 HB2 0.01 -0.07 0.15 -0.04 2.71 2.76 1jxfA30 ASP 51 HB3 0.01 0.07 -0.05 -0.04 2.70 2.70 1jxfA30 THR 52 H 0.03 -0.02 -0.45 -0.55 8.28 7.29 1jxfA30 THR 52 HA 0.02 0.09 0.38 -0.75 4.39 4.13 1jxfA30 THR 52 HB 0.10 -0.03 -0.04 -0.04 4.32 4.31 1jxfA30 THR 52 HG23 0.14 0.03 -0.06 -0.04 1.22 1.28 1jxfA30 ALA 53 H 0.08 0.30 -0.29 -0.55 8.40 7.95 1jxfA30 ALA 53 HA -0.01 -0.02 0.30 -0.75 4.34 3.86 1jxfA30 ALA 53 HB3 0.09 0.09 0.04 -0.04 1.41 1.58 1jxfA30 ALA 54 H 0.02 0.29 -0.70 -0.55 8.40 7.47 1jxfA30 ALA 54 HA 0.02 0.01 0.41 -0.75 4.34 4.02 1jxfA30 ALA 54 HB3 0.01 -0.06 0.16 -0.04 1.41 1.48 1jxfA30 LYS 55 H 0.01 0.34 0.13 -0.55 8.42 8.35 1jxfA30 LYS 55 HA 0.01 0.07 0.44 -0.75 4.32 4.08 1jxfA30 LYS 55 HB2 0.01 -0.03 0.08 -0.04 1.87 1.89 1jxfA30 LYS 55 HB3 0.01 -0.05 0.15 -0.04 1.79 1.86 1jxfA30 LYS 55 HG2 -0.00 0.16 0.26 -0.04 1.46 1.84 1jxfA30 LYS 55 HG3 -0.01 0.02 0.01 -0.04 1.46 1.43 1jxfA30 LYS 55 HD2 0.00 -0.04 0.05 -0.04 1.69 1.66 1jxfA30 LYS 55 HD3 0.01 -0.01 0.03 -0.04 1.68 1.67 1jxfA30 LYS 55 HE2 0.01 -0.01 0.00 -0.04 2.99 2.95 1jxfA30 LYS 55 HE3 0.01 0.04 -0.05 -0.04 2.99 2.94 1jxfA30 LEU 56 H -0.03 0.46 -0.27 -0.55 8.37 7.99 1jxfA30 LEU 56 HA 0.07 -0.15 0.35 -0.75 4.35 3.86 1jxfA30 LEU 56 HB2 -0.24 0.12 0.08 -0.04 1.64 1.56 1jxfA30 LEU 56 HB3 -0.37 -0.03 -0.11 -0.04 1.64 1.09 1jxfA30 LEU 56 HG -0.22 -0.09 -0.09 -0.04 1.64 1.20 1jxfA30 LEU 56 HD13 -0.58 0.10 -0.06 -0.04 0.93 0.35 1jxfA30 LEU 56 HD23 -2.11 -0.02 -0.17 -0.04 0.89 -1.46 1jxfA30 SER 57 H 0.05 0.50 -0.39 -0.55 8.46 8.08 1jxfA30 SER 57 HA -0.13 -0.05 0.60 -0.75 4.49 4.15 1jxfA30 SER 57 HB2 -0.12 -0.16 0.23 -0.04 3.95 3.86 1jxfA30 SER 57 HB3 0.05 0.08 0.27 -0.04 3.93 4.29 1jxfA30 HIS 58 H -0.84 0.40 0.26 -0.55 8.41 7.69 1jxfA30 HIS 58 HA -0.28 0.11 0.95 -0.75 4.63 4.65 1jxfA30 HIS 58 HB2 -0.77 -0.11 0.03 -0.04 3.26 2.38 1jxfA30 HIS 58 HB3 -0.28 0.17 -0.00 -0.04 3.20 3.04 1jxfA30 HIS 58 HD2 -0.25 0.36 -0.02 -0.04 6.97 7.02 1jxfA30 HIS 58 HE1 -1.54 -0.03 -0.09 -0.04 7.75 6.05 1jxfA30 LYS 59 H -0.21 0.18 0.04 -0.55 8.42 7.88 1jxfA30 LYS 59 HA -0.22 -0.02 0.50 -0.75 4.32 3.82 1jxfA30 LYS 59 HB2 -0.10 -0.02 0.17 -0.04 1.87 1.87 1jxfA30 LYS 59 HB3 -0.07 0.01 -0.00 -0.04 1.79 1.69 1jxfA30 LYS 59 HG2 -0.06 -0.01 -0.06 -0.04 1.46 1.30 1jxfA30 LYS 59 HG3 -0.13 0.04 -0.10 -0.04 1.46 1.22 1jxfA30 LYS 59 HD2 -0.05 0.07 -0.03 -0.04 1.69 1.64 1jxfA30 LYS 59 HD3 -0.06 -0.01 0.02 -0.04 1.68 1.60 1jxfA30 LYS 59 HE2 -0.02 -0.02 -0.04 -0.04 2.99 2.87 1jxfA30 LYS 59 HE3 -0.01 0.02 -0.03 -0.04 2.99 2.93 1jxfA30 GLY 60 H -0.12 0.14 0.03 -0.55 8.43 7.94 1jxfA30 GLY 60 HA2 0.01 0.04 0.34 -0.51 4.01 3.89 1jxfA30 GLY 60 HA3 0.11 0.13 0.40 -0.51 4.01 4.15 1jxfA30 LEU 61 H 0.02 0.57 -0.45 -0.55 8.37 7.97 1jxfA30 LEU 61 HA 0.05 0.01 0.18 -0.75 4.35 3.83 1jxfA30 LEU 61 HB2 -0.07 0.17 -0.36 -0.04 1.64 1.34 1jxfA30 LEU 61 HB3 -0.18 -0.01 0.20 -0.04 1.64 1.61 1jxfA30 LEU 61 HG 0.08 0.03 -0.09 -0.04 1.64 1.61 1jxfA30 LEU 61 HD13 0.31 -0.00 -0.07 -0.04 0.93 1.13 1jxfA30 LEU 61 HD23 0.02 -0.01 -0.20 -0.04 0.89 0.65 1jxfA30 ALA 62 H 0.11 0.24 0.11 -0.55 8.40 8.32 1jxfA30 ALA 62 HA -0.34 0.12 0.69 -0.75 4.34 4.06 1jxfA30 ALA 62 HB3 -0.03 0.00 0.06 -0.04 1.41 1.40 1jxfA30 PHE 63 H -0.15 0.15 0.12 -0.55 8.34 7.92 1jxfA30 PHE 63 HA 0.06 0.25 0.89 -0.75 4.62 5.06 1jxfA30 PHE 63 HB2 0.02 0.01 0.10 -0.04 3.15 3.24 1jxfA30 PHE 63 HB3 0.02 -0.03 0.17 -0.04 3.06 3.18 1jxfA30 PHE 63 HD2 0.03 0.12 -0.19 -0.04 7.28 7.20 1jxfA30 PHE 63 HE2 0.02 -0.09 -0.07 -0.04 7.38 7.20 1jxfA30 PHE 63 HZ 0.01 -0.02 -0.04 -0.04 7.32 7.23 1jxfA30 ALA 64 H 0.06 0.08 -0.08 -0.55 8.40 7.92 1jxfA30 ALA 64 HA 0.07 0.27 0.87 -0.75 4.34 4.79 1jxfA30 ALA 64 HB3 0.01 -0.01 -0.01 -0.04 1.41 1.36 1jxfA30 ALA 65 H 0.02 0.21 0.03 -0.55 8.40 8.11 1jxfA30 ALA 65 HA 0.02 0.26 0.86 -0.75 4.34 4.73 1jxfA30 ALA 65 HB3 0.02 0.02 0.01 -0.04 1.41 1.43 1jxfA30 GLY 66 H -0.02 0.18 -0.02 -0.55 8.43 8.03 1jxfA30 GLY 66 HA2 -0.02 0.07 0.32 -0.51 4.01 3.86 1jxfA30 GLY 66 HA3 -0.02 0.14 0.52 -0.51 4.01 4.13 1jxfA30 GLU 67 H -0.07 0.04 -0.05 -0.55 8.60 7.97 1jxfA30 GLU 67 HA -0.13 0.13 0.56 -0.75 4.29 4.09 1jxfA30 GLU 67 HB2 -0.16 -0.07 0.09 -0.04 2.09 1.91 1jxfA30 GLU 67 HB3 -0.29 0.10 -0.03 -0.04 1.99 1.73 1jxfA30 GLU 67 HG2 -0.07 -0.08 -0.05 -0.04 2.34 2.10 1jxfA30 GLU 67 HG3 -0.09 0.01 -0.02 -0.04 2.34 2.21 1jxfA30 SER 68 H -0.17 0.21 0.26 -0.55 8.46 8.21 1jxfA30 SER 68 HA -0.17 0.11 0.82 -0.75 4.49 4.49 1jxfA30 SER 68 HB2 -0.05 -0.05 0.12 -0.04 3.95 3.92 1jxfA30 SER 68 HB3 0.02 0.07 0.17 -0.04 3.93 4.14 1jxfA30 PHE 69 H 0.18 0.08 0.11 -0.55 8.34 8.16 1jxfA30 PHE 69 HA -0.08 0.21 0.93 -0.75 4.62 4.93 1jxfA30 PHE 69 HB2 -0.13 -0.02 0.01 -0.04 3.15 2.97 1jxfA30 PHE 69 HB3 -1.03 0.09 0.09 -0.04 3.06 2.17 1jxfA30 PHE 69 HD2 -0.01 0.01 -0.03 -0.04 7.28 7.21 1jxfA30 PHE 69 HE2 0.00 -0.00 0.01 -0.04 7.38 7.35 1jxfA30 PHE 69 HZ -0.03 -0.15 -0.02 -0.04 7.32 7.08 1jxfA30 THR 70 H -0.12 0.28 0.21 -0.55 8.28 8.10 1jxfA30 THR 70 HA 0.27 0.45 0.81 -0.75 4.39 5.17 1jxfA30 THR 70 HB 0.03 -0.01 -0.07 -0.04 4.32 4.23 1jxfA30 THR 70 HG23 -0.01 -0.05 -0.11 -0.04 1.22 1.01 1jxfA30 SER 71 H 0.16 0.13 0.26 -0.55 8.46 8.46 1jxfA30 SER 71 HA 0.21 0.27 0.90 -0.75 4.49 5.11 1jxfA30 SER 71 HB2 0.72 0.19 -0.08 -0.04 3.95 4.75 1jxfA30 SER 71 HB3 0.85 -0.04 0.02 -0.04 3.93 4.71 1jxfA30 THR 72 H 0.12 0.24 0.03 -0.55 8.28 8.12 1jxfA30 THR 72 HA 0.07 0.17 0.70 -0.75 4.39 4.58 1jxfA30 THR 72 HB 0.03 -0.04 0.16 -0.04 4.32 4.44 1jxfA30 THR 72 HG23 0.03 0.00 -0.06 -0.04 1.22 1.15 1jxfA30 PHE 73 H 0.21 0.55 0.22 -0.55 8.34 8.76 1jxfA30 PHE 73 HA -0.13 0.09 0.48 -0.75 4.62 4.31 1jxfA30 PHE 73 HB2 -0.02 0.20 -0.05 -0.04 3.15 3.24 1jxfA30 PHE 73 HB3 -0.00 -0.02 0.10 -0.04 3.06 3.10 1jxfA30 PHE 73 HD2 -0.03 -0.08 -0.42 -0.04 7.28 6.70 1jxfA30 PHE 73 HE2 0.18 0.02 -0.16 -0.04 7.38 7.38 1jxfA30 PHE 73 HZ 0.17 0.07 -0.14 -0.04 7.32 7.37 1jxfA30 THR 74 H 0.06 0.37 -0.49 -0.55 8.28 7.67 1jxfA30 THR 74 HA 0.06 -0.08 0.57 -0.75 4.39 4.18 1jxfA30 THR 74 HB 0.03 -0.06 0.12 -0.04 4.32 4.37 1jxfA30 THR 74 HG23 0.03 0.00 -0.07 -0.04 1.22 1.14 1jxfA30 GLU 75 H 0.05 0.06 0.03 -0.55 8.60 8.19 1jxfA30 GLU 75 HA 0.04 0.14 0.39 -0.75 4.29 4.10 1jxfA30 GLU 75 HB2 0.08 -0.07 0.10 -0.04 2.09 2.16 1jxfA30 GLU 75 HB3 0.09 -0.01 -0.12 -0.04 1.99 1.90 1jxfA30 GLU 75 HG2 0.02 0.05 0.02 -0.04 2.34 2.40 1jxfA30 GLU 75 HG3 0.03 -0.07 0.01 -0.04 2.34 2.27 1jxfA30 PRO 76 HA 0.02 -0.00 0.40 -0.51 4.44 4.35 1jxfA30 PRO 76 HB2 -0.01 0.09 0.02 -0.04 2.28 2.34 1jxfA30 PRO 76 HB3 0.01 -0.18 -0.09 -0.04 2.02 1.73 1jxfA30 PRO 76 HG2 -0.00 0.02 0.12 -0.04 2.03 2.13 1jxfA30 PRO 76 HG3 0.01 0.06 0.09 -0.04 2.03 2.15 1jxfA30 PRO 76 HD2 0.01 0.02 0.18 -0.04 3.68 3.85 1jxfA30 PRO 76 HD3 0.02 0.20 0.25 -0.04 3.65 4.08 1jxfA30 GLY 77 H -0.04 0.17 0.23 -0.55 8.43 8.24 1jxfA30 GLY 77 HA2 -0.14 0.16 0.45 -0.51 4.01 3.96 1jxfA30 GLY 77 HA3 -0.31 -0.05 0.22 -0.51 4.01 3.36 1jxfA30 THR 78 H -0.35 0.16 -0.00 -0.55 8.28 7.54 1jxfA30 THR 78 HA -0.10 0.39 1.01 -0.75 4.39 4.93 1jxfA30 THR 78 HB -0.11 -0.03 0.19 -0.04 4.32 4.33 1jxfA30 THR 78 HG23 -0.02 0.00 -0.00 -0.04 1.22 1.16 1jxfA30 TYR 79 H -0.02 0.15 -0.03 -0.55 8.29 7.84 1jxfA30 TYR 79 HA -0.17 0.05 0.67 -0.75 4.56 4.36 1jxfA30 TYR 79 HB2 -0.67 0.01 -0.00 -0.04 3.06 2.36 1jxfA30 TYR 79 HB3 -1.81 0.04 -0.15 -0.04 2.98 1.02 1jxfA30 TYR 79 HD2 -0.53 0.03 -0.17 -0.04 7.15 6.43 1jxfA30 TYR 79 HE2 -0.24 0.08 -0.18 -0.04 6.85 6.46 1jxfA30 THR 80 H 0.23 0.19 0.16 -0.55 8.28 8.31 1jxfA30 THR 80 HA 0.24 0.32 1.12 -0.75 4.39 5.32 1jxfA30 THR 80 HB 0.07 0.04 0.23 -0.04 4.32 4.62 1jxfA30 THR 80 HG23 0.02 0.01 -0.08 -0.04 1.22 1.13 1jxfA30 TYR 81 H -0.10 0.54 0.20 -0.55 8.29 8.38 1jxfA30 TYR 81 HA -0.73 0.30 0.96 -0.75 4.56 4.34 1jxfA30 TYR 81 HB2 -1.05 -0.05 -0.21 -0.04 3.06 1.72 1jxfA30 TYR 81 HB3 -2.66 -0.05 -0.25 -0.04 2.98 -0.03 1jxfA30 TYR 81 HD2 -0.19 -0.02 -0.16 -0.04 7.15 6.74 1jxfA30 TYR 81 HE2 0.24 0.07 -0.28 -0.04 6.85 6.84 1jxfA30 TYR 82 H -0.90 0.40 0.23 -0.55 8.29 7.48 1jxfA30 TYR 82 HA -0.28 0.19 1.02 -0.75 4.56 4.74 1jxfA30 TYR 82 HB2 0.05 0.09 0.15 -0.04 3.06 3.31 1jxfA30 TYR 82 HB3 -0.08 -0.04 0.03 -0.04 2.98 2.85 1jxfA30 TYR 82 HD2 -0.02 -0.05 -0.37 -0.04 7.15 6.67 1jxfA30 TYR 82 HE2 -0.00 -0.05 -0.07 -0.04 6.85 6.69 1jxfA30 CYS 83 H 0.43 0.35 0.18 -0.55 8.50 8.91 1jxfA30 CYS 83 HA 0.28 0.16 0.67 -0.75 4.58 4.94 1jxfA30 CYS 83 HB2 0.41 0.12 0.18 -0.04 2.97 3.64 1jxfA30 CYS 83 HB3 0.08 -0.26 0.09 -0.04 2.97 2.83 1jxfA30 GLU 84 H 0.10 0.10 0.09 -0.55 8.60 8.35 1jxfA30 GLU 84 HA 0.09 0.05 0.22 -0.75 4.29 3.90 1jxfA30 GLU 84 HB2 0.04 -0.08 0.07 -0.04 2.09 2.08 1jxfA30 GLU 84 HB3 0.00 0.05 -0.08 -0.04 1.99 1.92 1jxfA30 GLU 84 HG2 0.05 0.04 0.00 -0.04 2.34 2.40 1jxfA30 GLU 84 HG3 0.04 -0.04 -0.04 -0.04 2.34 2.26 1jxfA30 PRO 85 HA -0.09 0.12 0.53 -0.51 4.44 4.49 1jxfA30 PRO 85 HB2 -0.31 0.05 -0.03 -0.04 2.28 1.95 1jxfA30 PRO 85 HB3 -0.16 0.02 0.05 -0.04 2.02 1.89 1jxfA30 PRO 85 HG2 -0.98 0.10 0.04 -0.04 2.03 1.15 1jxfA30 PRO 85 HG3 -0.25 0.07 0.02 -0.04 2.03 1.83 1jxfA30 PRO 85 HD2 -0.17 -0.08 -0.25 -0.04 3.68 3.14 1jxfA30 PRO 85 HD3 -0.07 0.01 0.02 -0.04 3.65 3.57 1jxfA30 HIS 86 H -0.61 0.09 -0.14 -0.55 8.41 7.21 1jxfA30 HIS 86 HA -0.00 0.13 0.51 -0.75 4.63 4.51 1jxfA30 HIS 86 HB2 0.09 0.00 0.32 -0.04 3.26 3.63 1jxfA30 HIS 86 HB3 0.03 -0.06 0.17 -0.04 3.20 3.30 1jxfA30 HIS 86 HD2 -0.01 0.02 -0.10 -0.04 6.97 6.82 1jxfA30 HIS 86 HE1 -0.13 0.22 0.05 -0.04 7.75 7.85 1jxfA30 ARG 87 H -0.05 0.65 -0.47 -0.55 8.46 8.04 1jxfA30 ARG 87 HA -0.20 0.06 0.78 -0.75 4.34 4.23 1jxfA30 ARG 87 HB2 -0.56 -0.10 0.08 -0.04 1.90 1.27 1jxfA30 ARG 87 HB3 -0.33 0.12 -0.08 -0.04 1.80 1.47 1jxfA30 ARG 87 HG2 -0.11 0.35 0.13 -0.04 1.67 1.99 1jxfA30 ARG 87 HG3 -0.11 -0.05 0.13 -0.04 1.67 1.59 1jxfA30 ARG 87 HD2 -0.10 -0.05 0.08 -0.04 3.22 3.11 1jxfA30 ARG 87 HD3 -0.21 -0.07 0.07 -0.04 3.22 2.97 1jxfA30 GLY 88 H -0.01 0.04 -0.15 -0.55 8.43 7.77 1jxfA30 GLY 88 HA2 -0.03 0.00 0.21 -0.51 4.01 3.68 1jxfA30 GLY 88 HA3 -0.05 0.23 0.86 -0.51 4.01 4.54 1jxfA30 ALA 89 H 0.04 -0.07 0.03 -0.55 8.40 7.85 1jxfA30 ALA 89 HA 0.01 0.28 0.96 -0.75 4.34 4.84 1jxfA30 ALA 89 HB3 0.04 0.02 0.05 -0.04 1.41 1.49 1jxfA30 GLY 90 H 0.05 0.03 0.20 -0.55 8.43 8.16 1jxfA30 GLY 90 HA2 0.04 0.08 0.37 -0.51 4.01 3.99 1jxfA30 GLY 90 HA3 0.02 0.10 0.44 -0.51 4.01 4.07 1jxfA30 MET 91 H 0.11 0.03 0.15 -0.55 8.47 8.21 1jxfA30 MET 91 HA 0.14 0.19 0.93 -0.75 4.52 5.03 1jxfA30 MET 91 HB2 0.01 0.19 0.01 -0.04 2.15 2.32 1jxfA30 MET 91 HB3 0.12 -0.10 0.24 -0.04 2.03 2.26 1jxfA30 MET 91 HG2 0.05 0.01 -0.22 -0.04 2.63 2.43 1jxfA30 MET 91 HG3 -0.14 0.14 -0.35 -0.04 2.56 2.17 1jxfA30 MET 91 HE3 -1.12 -0.01 -0.27 -0.04 2.10 0.67 1jxfA30 VAL 92 H 0.22 0.31 0.22 -0.55 8.24 8.44 1jxfA30 VAL 92 HA -0.05 0.17 0.85 -0.75 4.13 4.35 1jxfA30 VAL 92 HB 0.01 0.01 -0.07 -0.04 2.12 2.02 1jxfA30 VAL 92 HG13 -0.10 0.06 -0.08 -0.04 0.97 0.81 1jxfA30 VAL 92 HG23 0.12 -0.00 -0.26 -0.04 0.95 0.77 1jxfA30 GLY 93 H -0.94 0.44 0.27 -0.55 8.43 7.66 1jxfA30 GLY 93 HA2 -0.19 0.15 1.01 -0.51 4.01 4.47 1jxfA30 GLY 93 HA3 -0.99 0.06 0.36 -0.51 4.01 2.93 1jxfA30 LYS 94 H 0.03 0.65 0.38 -0.55 8.42 8.93 1jxfA30 LYS 94 HA 0.11 0.15 1.05 -0.75 4.32 4.88 1jxfA30 LYS 94 HB2 0.03 -0.06 -0.01 -0.04 1.87 1.78 1jxfA30 LYS 94 HB3 0.07 -0.03 0.05 -0.04 1.79 1.84 1jxfA30 LYS 94 HG2 0.04 -0.02 -0.05 -0.04 1.46 1.39 1jxfA30 LYS 94 HG3 0.08 0.01 0.10 -0.04 1.46 1.61 1jxfA30 LYS 94 HD2 0.04 0.02 -0.05 -0.04 1.69 1.65 1jxfA30 LYS 94 HD3 0.02 -0.05 -0.06 -0.04 1.68 1.56 1jxfA30 LYS 94 HE2 0.02 -0.01 -0.04 -0.04 2.99 2.92 1jxfA30 LYS 94 HE3 0.01 0.03 -0.02 -0.04 2.99 2.97 1jxfA30 VAL 95 H 0.20 0.36 0.29 -0.55 8.24 8.54 1jxfA30 VAL 95 HA 0.23 0.19 1.05 -0.75 4.13 4.85 1jxfA30 VAL 95 HB 0.22 0.01 0.19 -0.04 2.12 2.49 1jxfA30 VAL 95 HG13 -0.41 -0.05 -0.11 -0.04 0.97 0.36 1jxfA30 VAL 95 HG23 0.71 0.04 -0.22 -0.04 0.95 1.45 1jxfA30 VAL 96 H 0.11 0.37 0.21 -0.55 8.24 8.38 1jxfA30 VAL 96 HA -0.00 0.24 0.96 -0.75 4.13 4.58 1jxfA30 VAL 96 HB 0.06 0.07 0.09 -0.04 2.12 2.30 1jxfA30 VAL 96 HG13 0.02 0.00 -0.14 -0.04 0.97 0.81 1jxfA30 VAL 96 HG23 0.03 0.03 -0.11 -0.04 0.95 0.85 1jxfA30 VAL 97 H -0.02 0.54 0.28 -0.55 8.24 8.49 1jxfA30 VAL 97 HA 0.08 0.24 0.85 -0.75 4.13 4.55 1jxfA30 VAL 97 HB 0.01 -0.24 0.15 -0.04 2.12 1.99 1jxfA30 VAL 97 HG13 0.09 0.04 -0.23 -0.04 0.97 0.83 1jxfA30 VAL 97 HG23 -0.18 -0.02 -0.15 -0.04 0.95 0.56 1jxfA30 ASP 98 H 0.05 0.35 0.02 -0.55 8.40 8.27 1jxfA30 ASP 98 HA 0.01 0.25 0.70 -0.75 4.63 4.84 1jxfA30 ASP 98 HB2 0.03 0.10 0.11 -0.04 2.71 2.91 1jxfA30 ASP 98 HB3 0.02 -0.04 0.08 -0.04 2.70 2.72