============================================================================= 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 4.861 -1.211 2.670 -99.200 -91.000 TRP 31 1.040 0.406 1.448 -2.523 -99.200 -91.000 TRP6 31 1.020 -1.853 2.073 -2.387 -99.200 -91.000 HIS 39 0.900 8.119 -5.584 -1.709 -99.200 -91.000 PHE 43 1.000 -4.662 -1.123 0.653 -99.200 -91.000 HIS 58 0.900 -4.468 -3.421 -5.384 -99.200 -91.000 PHE 63 1.000 5.591 -11.697 -10.605 -99.200 -91.000 PHE 69 1.000 -1.937 -4.584 -7.800 -99.200 -91.000 PHE 73 1.000 -6.263 5.647 -0.217 -99.200 -91.000 TYR 79 0.840 -9.260 2.400 3.994 -99.200 -91.000 TYR 81 0.840 0.103 0.694 2.521 -99.200 -91.000 TYR 82 0.840 -0.510 -6.092 7.640 -99.200 -91.000 HIS 86 0.900 9.144 -8.422 2.545 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jxfA10 ALA 1 H -0.03 0.00 0.05 -0.55 8.40 7.87 1jxfA10 ALA 1 HA -0.04 -0.07 0.22 -0.75 4.34 3.70 1jxfA10 ALA 1 HB3 -0.02 -0.01 0.06 -0.04 1.41 1.39 1jxfA10 ASN 2 H -0.07 0.19 0.11 -0.55 8.53 8.21 1jxfA10 ASN 2 HA -0.09 0.20 0.82 -0.75 4.76 4.93 1jxfA10 ASN 2 HB2 -0.13 -0.04 -0.21 -0.04 2.88 2.47 1jxfA10 ASN 2 HB3 -0.19 0.09 -0.16 -0.04 2.79 2.49 1jxfA10 ASN 2 HD21 -0.06 -0.03 -0.23 -0.04 7.03 6.67 1jxfA10 ASN 2 HD22 -0.04 0.03 -0.20 -0.04 7.74 7.48 1jxfA10 ALA 3 H -0.24 0.37 0.29 -0.55 8.40 8.28 1jxfA10 ALA 3 HA -0.14 0.10 0.73 -0.75 4.34 4.28 1jxfA10 ALA 3 HB3 -0.20 0.03 0.07 -0.04 1.41 1.27 1jxfA10 THR 4 H -0.14 0.17 0.23 -0.55 8.28 7.99 1jxfA10 THR 4 HA -0.27 0.12 0.74 -0.75 4.39 4.22 1jxfA10 THR 4 HB -0.09 0.01 0.14 -0.04 4.32 4.34 1jxfA10 THR 4 HG23 -0.08 -0.01 -0.11 -0.04 1.22 0.98 1jxfA10 VAL 5 H -0.37 0.29 0.12 -0.55 8.24 7.74 1jxfA10 VAL 5 HA -0.09 0.19 0.80 -0.75 4.13 4.28 1jxfA10 VAL 5 HB -1.07 0.04 0.04 -0.04 2.12 1.09 1jxfA10 VAL 5 HG13 0.38 0.06 -0.30 -0.04 0.97 1.06 1jxfA10 VAL 5 HG23 -0.20 -0.01 -0.43 -0.04 0.95 0.28 1jxfA10 LYS 6 H 0.01 0.38 0.22 -0.55 8.42 8.47 1jxfA10 LYS 6 HA 0.07 0.26 0.72 -0.75 4.32 4.60 1jxfA10 LYS 6 HB2 0.01 -0.07 -0.07 -0.04 1.87 1.69 1jxfA10 LYS 6 HB3 0.00 -0.06 0.03 -0.04 1.79 1.72 1jxfA10 LYS 6 HG2 0.02 0.18 0.32 -0.04 1.46 1.93 1jxfA10 LYS 6 HG3 -0.01 0.08 -0.15 -0.04 1.46 1.33 1jxfA10 LYS 6 HD2 -0.00 -0.10 -0.02 -0.04 1.69 1.53 1jxfA10 LYS 6 HD3 -0.00 0.09 0.08 -0.04 1.68 1.80 1jxfA10 LYS 6 HE2 0.00 0.00 0.04 -0.04 2.99 3.00 1jxfA10 LYS 6 HE3 -0.01 0.17 0.15 -0.04 2.99 3.26 1jxfA10 MET 7 H 0.05 0.41 0.18 -0.55 8.47 8.57 1jxfA10 MET 7 HA -0.30 0.16 0.57 -0.75 4.52 4.19 1jxfA10 MET 7 HB2 -0.09 -0.06 0.05 -0.04 2.15 2.00 1jxfA10 MET 7 HB3 -0.44 0.01 0.10 -0.04 2.03 1.66 1jxfA10 MET 7 HG2 0.17 0.02 -0.16 -0.04 2.63 2.62 1jxfA10 MET 7 HG3 0.44 0.05 -0.20 -0.04 2.56 2.82 1jxfA10 MET 7 HE3 0.16 -0.03 -0.20 -0.04 2.10 1.99 1jxfA10 GLY 8 H -0.10 0.18 -0.70 -0.55 8.43 7.26 1jxfA10 GLY 8 HA2 -0.16 -0.10 0.55 -0.51 4.01 3.79 1jxfA10 GLY 8 HA3 -0.06 -0.05 0.42 -0.51 4.01 3.80 1jxfA10 SER 9 H -0.02 0.18 0.21 -0.55 8.46 8.28 1jxfA10 SER 9 HA -0.01 0.17 0.67 -0.75 4.49 4.56 1jxfA10 SER 9 HB2 -0.01 -0.05 0.12 -0.04 3.95 3.97 1jxfA10 SER 9 HB3 -0.01 -0.02 -0.01 -0.04 3.93 3.85 1jxfA10 ASP 10 H -0.00 0.23 0.06 -0.55 8.40 8.14 1jxfA10 ASP 10 HA 0.00 0.09 0.43 -0.75 4.63 4.40 1jxfA10 ASP 10 HB2 -0.00 -0.01 0.12 -0.04 2.71 2.78 1jxfA10 ASP 10 HB3 -0.00 0.03 0.23 -0.04 2.70 2.91 1jxfA10 SER 11 H -0.00 0.58 -0.22 -0.55 8.46 8.28 1jxfA10 SER 11 HA 0.00 0.17 0.64 -0.75 4.49 4.55 1jxfA10 SER 11 HB2 -0.00 0.03 -0.35 -0.04 3.95 3.59 1jxfA10 SER 11 HB3 -0.00 -0.17 -0.02 -0.04 3.93 3.69 1jxfA10 GLY 12 H -0.00 -0.01 0.11 -0.55 8.43 7.98 1jxfA10 GLY 12 HA2 -0.00 0.02 0.28 -0.51 4.01 3.81 1jxfA10 GLY 12 HA3 -0.00 0.16 0.58 -0.51 4.01 4.23 1jxfA10 ALA 13 H -0.01 0.12 0.17 -0.55 8.40 8.14 1jxfA10 ALA 13 HA -0.02 0.18 0.76 -0.75 4.34 4.51 1jxfA10 ALA 13 HB3 -0.01 0.02 -0.11 -0.04 1.41 1.26 1jxfA10 LEU 14 H -0.04 0.20 0.07 -0.55 8.37 8.05 1jxfA10 LEU 14 HA -0.07 0.05 0.70 -0.75 4.35 4.28 1jxfA10 LEU 14 HB2 -0.09 0.10 0.09 -0.04 1.64 1.70 1jxfA10 LEU 14 HB3 -0.03 -0.00 0.11 -0.04 1.64 1.69 1jxfA10 LEU 14 HG -0.10 0.01 0.20 -0.04 1.64 1.70 1jxfA10 LEU 14 HD13 -0.55 0.01 0.01 -0.04 0.93 0.36 1jxfA10 LEU 14 HD23 -0.10 -0.00 0.05 -0.04 0.89 0.79 1jxfA10 VAL 15 H -0.12 0.24 0.14 -0.55 8.24 7.94 1jxfA10 VAL 15 HA -0.02 0.16 0.77 -0.75 4.13 4.28 1jxfA10 VAL 15 HB 0.02 0.03 -0.04 -0.04 2.12 2.09 1jxfA10 VAL 15 HG13 -0.00 -0.01 -0.38 -0.04 0.97 0.53 1jxfA10 VAL 15 HG23 -0.01 -0.00 -0.18 -0.04 0.95 0.71 1jxfA10 PHE 16 H 0.21 0.12 0.14 -0.55 8.34 8.26 1jxfA10 PHE 16 HA 0.04 0.22 0.62 -0.75 4.62 4.75 1jxfA10 PHE 16 HB2 -0.04 0.09 0.22 -0.04 3.15 3.38 1jxfA10 PHE 16 HB3 0.00 0.03 -0.09 -0.04 3.06 2.95 1jxfA10 PHE 16 HD2 0.11 -0.07 -0.16 -0.04 7.28 7.13 1jxfA10 PHE 16 HE2 0.15 0.02 -0.18 -0.04 7.38 7.33 1jxfA10 PHE 16 HZ 0.02 -0.01 -0.24 -0.04 7.32 7.05 1jxfA10 GLU 17 H 0.10 0.53 0.24 -0.55 8.60 8.93 1jxfA10 GLU 17 HA 0.09 -0.15 0.74 -0.75 4.29 4.22 1jxfA10 GLU 17 HB2 0.04 0.04 -0.26 -0.04 2.09 1.87 1jxfA10 GLU 17 HB3 0.03 0.00 0.05 -0.04 1.99 2.03 1jxfA10 GLU 17 HG2 0.03 0.02 0.06 -0.04 2.34 2.41 1jxfA10 GLU 17 HG3 0.04 -0.10 0.19 -0.04 2.34 2.43 1jxfA10 PRO 18 HA 0.05 -0.01 0.48 -0.51 4.44 4.46 1jxfA10 PRO 18 HB2 0.04 0.23 -0.01 -0.04 2.28 2.51 1jxfA10 PRO 18 HB3 0.03 -0.01 0.15 -0.04 2.02 2.14 1jxfA10 PRO 18 HG2 0.01 0.03 0.07 -0.04 2.03 2.09 1jxfA10 PRO 18 HG3 -0.00 -0.00 0.14 -0.04 2.03 2.13 1jxfA10 PRO 18 HD2 -0.01 0.14 0.38 -0.04 3.68 4.15 1jxfA10 PRO 18 HD3 -0.01 0.07 0.38 -0.04 3.65 4.05 1jxfA10 SER 19 H 0.07 0.12 0.26 -0.55 8.46 8.36 1jxfA10 SER 19 HA 0.12 0.11 0.35 -0.75 4.49 4.32 1jxfA10 SER 19 HB2 0.02 -0.06 0.14 -0.04 3.95 4.01 1jxfA10 SER 19 HB3 0.07 0.21 0.30 -0.04 3.93 4.46 1jxfA10 THR 20 H 0.06 0.04 -0.20 -0.55 8.28 7.63 1jxfA10 THR 20 HA 0.09 0.50 1.04 -0.75 4.39 5.27 1jxfA10 THR 20 HB 0.04 -0.05 0.03 -0.04 4.32 4.30 1jxfA10 THR 20 HG23 0.04 0.00 -0.03 -0.04 1.22 1.20 1jxfA10 VAL 21 H 0.12 0.42 0.24 -0.55 8.24 8.47 1jxfA10 VAL 21 HA 0.05 0.13 0.88 -0.75 4.13 4.43 1jxfA10 VAL 21 HB 0.01 -0.03 0.03 -0.04 2.12 2.09 1jxfA10 VAL 21 HG13 0.06 0.05 -0.44 -0.04 0.97 0.59 1jxfA10 VAL 21 HG23 0.11 -0.01 -0.11 -0.04 0.95 0.90 1jxfA10 THR 22 H 0.04 0.20 0.10 -0.55 8.28 8.08 1jxfA10 THR 22 HA 0.09 0.30 0.94 -0.75 4.39 4.96 1jxfA10 THR 22 HB 0.04 -0.03 0.08 -0.04 4.32 4.36 1jxfA10 THR 22 HG23 0.04 0.02 -0.16 -0.04 1.22 1.08 1jxfA10 ILE 23 H 0.14 0.45 0.21 -0.55 8.25 8.49 1jxfA10 ILE 23 HA 0.04 0.20 0.95 -0.75 4.18 4.61 1jxfA10 ILE 23 HB 0.03 -0.11 0.19 -0.04 1.89 1.97 1jxfA10 ILE 23 HG12 0.32 0.00 -0.00 -0.04 1.49 1.77 1jxfA10 ILE 23 HG13 0.29 0.02 0.06 -0.04 1.21 1.54 1jxfA10 ILE 23 HG23 -0.01 0.02 -0.13 -0.04 0.93 0.77 1jxfA10 ILE 23 HD13 0.10 -0.01 -0.08 -0.04 0.88 0.85 1jxfA10 LYS 24 H 0.04 0.11 0.16 -0.55 8.42 8.17 1jxfA10 LYS 24 HA 0.05 0.13 0.54 -0.75 4.32 4.29 1jxfA10 LYS 24 HB2 0.03 -0.00 0.03 -0.04 1.87 1.89 1jxfA10 LYS 24 HB3 0.03 0.04 0.12 -0.04 1.79 1.94 1jxfA10 LYS 24 HG2 0.02 0.05 0.00 -0.04 1.46 1.49 1jxfA10 LYS 24 HG3 0.02 -0.03 0.07 -0.04 1.46 1.47 1jxfA10 LYS 24 HD2 0.01 0.01 0.01 -0.04 1.69 1.68 1jxfA10 LYS 24 HD3 0.01 0.01 0.01 -0.04 1.68 1.67 1jxfA10 LYS 24 HE2 0.02 0.01 0.03 -0.04 2.99 3.01 1jxfA10 LYS 24 HE3 0.01 0.01 0.01 -0.04 2.99 2.97 1jxfA10 ALA 25 H 0.04 0.28 0.16 -0.55 8.40 8.33 1jxfA10 ALA 25 HA 0.09 0.27 0.86 -0.75 4.34 4.80 1jxfA10 ALA 25 HB3 0.04 0.06 0.09 -0.04 1.41 1.56 1jxfA10 GLY 26 H 0.10 0.79 0.35 -0.55 8.43 9.11 1jxfA10 GLY 26 HA2 0.05 -0.08 0.29 -0.51 4.01 3.76 1jxfA10 GLY 26 HA3 0.04 0.16 0.84 -0.51 4.01 4.53 1jxfA10 GLU 27 H 0.07 0.13 -0.07 -0.55 8.60 8.18 1jxfA10 GLU 27 HA 0.00 0.20 0.72 -0.75 4.29 4.46 1jxfA10 GLU 27 HB2 0.02 -0.09 0.02 -0.04 2.09 1.99 1jxfA10 GLU 27 HB3 -0.02 0.09 0.09 -0.04 1.99 2.11 1jxfA10 GLU 27 HG2 -0.04 0.11 0.19 -0.04 2.34 2.56 1jxfA10 GLU 27 HG3 -0.02 -0.01 0.19 -0.04 2.34 2.45 1jxfA10 GLU 28 H -0.07 0.17 0.21 -0.55 8.60 8.37 1jxfA10 GLU 28 HA -0.14 0.06 1.05 -0.75 4.29 4.51 1jxfA10 GLU 28 HB2 -0.07 -0.05 0.07 -0.04 2.09 2.01 1jxfA10 GLU 28 HB3 -0.07 0.06 0.29 -0.04 1.99 2.23 1jxfA10 GLU 28 HG2 -0.01 -0.02 -0.02 -0.04 2.34 2.25 1jxfA10 GLU 28 HG3 -0.01 0.07 0.15 -0.04 2.34 2.51 1jxfA10 VAL 29 H -0.23 0.33 0.28 -0.55 8.24 8.08 1jxfA10 VAL 29 HA -0.44 0.01 0.92 -0.75 4.13 3.86 1jxfA10 VAL 29 HB -0.93 -0.08 -0.08 -0.04 2.12 0.99 1jxfA10 VAL 29 HG13 -1.61 0.07 -0.15 -0.04 0.97 -0.76 1jxfA10 VAL 29 HG23 -1.22 -0.02 -0.12 -0.04 0.95 -0.45 1jxfA10 LYS 30 H -0.46 0.78 0.28 -0.55 8.42 8.46 1jxfA10 LYS 30 HA 0.08 0.39 1.09 -0.75 4.32 5.12 1jxfA10 LYS 30 HB2 -0.06 -0.01 -0.11 -0.04 1.87 1.65 1jxfA10 LYS 30 HB3 -0.15 -0.05 -0.09 -0.04 1.79 1.47 1jxfA10 LYS 30 HG2 -0.03 -0.08 -0.32 -0.04 1.46 0.99 1jxfA10 LYS 30 HG3 0.04 0.11 -0.04 -0.04 1.46 1.52 1jxfA10 LYS 30 HD2 -0.05 -0.02 -0.11 -0.04 1.69 1.46 1jxfA10 LYS 30 HD3 -0.04 -0.04 -0.13 -0.04 1.68 1.43 1jxfA10 LYS 30 HE2 -0.01 0.00 -0.08 -0.04 2.99 2.86 1jxfA10 LYS 30 HE3 0.00 0.06 -0.10 -0.04 2.99 2.92 1jxfA10 TRP 31 H 0.26 0.44 0.13 -0.55 7.97 8.25 1jxfA10 TRP 31 HA 0.03 0.39 0.97 -0.75 4.62 5.26 1jxfA10 TRP 31 HB2 0.09 -0.12 0.01 -0.04 3.23 3.17 1jxfA10 TRP 31 HB3 0.09 -0.01 -0.01 -0.04 3.23 3.26 1jxfA10 TRP 31 HD1 0.18 0.03 -0.15 -0.04 7.22 7.25 1jxfA10 TRP 31 HE1 -0.19 0.01 -0.16 -0.04 10.20 9.81 1jxfA10 TRP 31 HE3 0.06 -0.00 -0.57 -0.04 7.59 7.03 1jxfA10 TRP 31 HZ2 -0.60 0.01 -0.14 -0.04 7.44 6.67 1jxfA10 TRP 31 HZ3 -0.00 -0.08 -0.29 -0.04 7.13 6.72 1jxfA10 TRP 31 HH2 0.37 -0.04 -0.17 -0.04 7.19 7.31 1jxfA10 VAL 32 H 0.04 0.15 -0.09 -0.55 8.24 7.80 1jxfA10 VAL 32 HA 0.05 0.14 0.64 -0.75 4.13 4.21 1jxfA10 VAL 32 HB 0.01 -0.05 -0.05 -0.04 2.12 1.99 1jxfA10 VAL 32 HG13 0.01 -0.01 -0.13 -0.04 0.97 0.80 1jxfA10 VAL 32 HG23 -0.01 0.00 -0.13 -0.04 0.95 0.77 1jxfA10 ASN 33 H 0.03 0.21 0.07 -0.55 8.53 8.30 1jxfA10 ASN 33 HA 0.06 0.12 0.84 -0.75 4.76 5.02 1jxfA10 ASN 33 HB2 0.03 0.17 0.02 -0.04 2.88 3.06 1jxfA10 ASN 33 HB3 0.03 -0.02 -0.19 -0.04 2.79 2.57 1jxfA10 ASN 33 HD21 0.04 -0.05 -0.26 -0.04 7.03 6.72 1jxfA10 ASN 33 HD22 0.13 -0.00 -0.18 -0.04 7.74 7.64 1jxfA10 ASN 34 H 0.05 0.16 -0.08 -0.55 8.53 8.12 1jxfA10 ASN 34 HA 0.02 0.24 0.90 -0.75 4.76 5.17 1jxfA10 ASN 34 HB2 0.02 -0.09 0.01 -0.04 2.88 2.77 1jxfA10 ASN 34 HB3 0.02 0.06 -0.10 -0.04 2.79 2.72 1jxfA10 ASN 34 HD21 0.01 0.02 -0.13 -0.04 7.03 6.88 1jxfA10 ASN 34 HD22 0.00 0.01 -0.13 -0.04 7.74 7.59 1jxfA10 LYS 35 H 0.05 0.17 0.11 -0.55 8.42 8.19 1jxfA10 LYS 35 HA 0.04 0.21 0.69 -0.75 4.32 4.51 1jxfA10 LYS 35 HB2 0.02 -0.03 -0.07 -0.04 1.87 1.76 1jxfA10 LYS 35 HB3 0.02 -0.02 0.07 -0.04 1.79 1.81 1jxfA10 LYS 35 HG2 0.02 0.24 0.06 -0.04 1.46 1.74 1jxfA10 LYS 35 HG3 0.02 -0.01 -0.19 -0.04 1.46 1.23 1jxfA10 LYS 35 HD2 0.01 0.03 -0.00 -0.04 1.69 1.68 1jxfA10 LYS 35 HD3 0.01 -0.06 0.07 -0.04 1.68 1.66 1jxfA10 LYS 35 HE2 0.01 -0.00 0.02 -0.04 2.99 2.98 1jxfA10 LYS 35 HE3 0.02 0.02 0.04 -0.04 2.99 3.03 1jxfA10 LEU 36 H 0.02 0.13 0.12 -0.55 8.37 8.09 1jxfA10 LEU 36 HA -0.03 0.06 0.33 -0.75 4.35 3.95 1jxfA10 LEU 36 HB2 0.14 0.21 0.40 -0.04 1.64 2.36 1jxfA10 LEU 36 HB3 -0.06 0.02 0.14 -0.04 1.64 1.69 1jxfA10 LEU 36 HG 0.02 -0.18 -0.56 -0.04 1.64 0.87 1jxfA10 LEU 36 HD13 0.03 0.01 -0.27 -0.04 0.93 0.66 1jxfA10 LEU 36 HD23 -0.02 -0.01 -0.12 -0.04 0.89 0.70 1jxfA10 SER 37 H 0.01 -0.01 0.04 -0.55 8.46 7.95 1jxfA10 SER 37 HA -0.04 0.18 0.42 -0.75 4.49 4.29 1jxfA10 SER 37 HB2 0.14 0.05 -0.02 -0.04 3.95 4.09 1jxfA10 SER 37 HB3 0.09 -0.06 -0.04 -0.04 3.93 3.88 1jxfA10 PRO 38 HA 0.20 0.19 0.42 -0.51 4.44 4.74 1jxfA10 PRO 38 HB2 0.22 -0.02 -0.04 -0.04 2.28 2.40 1jxfA10 PRO 38 HB3 0.56 0.09 -0.01 -0.04 2.02 2.62 1jxfA10 PRO 38 HG2 0.11 0.00 0.03 -0.04 2.03 2.13 1jxfA10 PRO 38 HG3 0.14 0.02 0.04 -0.04 2.03 2.19 1jxfA10 PRO 38 HD2 0.02 0.07 0.21 -0.04 3.68 3.94 1jxfA10 PRO 38 HD3 0.02 0.09 0.27 -0.04 3.65 4.00 1jxfA10 HIS 39 H 0.17 0.25 0.14 -0.55 8.41 8.42 1jxfA10 HIS 39 HA 0.14 0.13 0.91 -0.75 4.63 5.06 1jxfA10 HIS 39 HB2 0.07 -0.11 -0.10 -0.04 3.26 3.08 1jxfA10 HIS 39 HB3 0.08 -0.01 -0.03 -0.04 3.20 3.20 1jxfA10 HIS 39 HD2 0.20 -0.18 0.21 -0.04 6.97 7.16 1jxfA10 HIS 39 HE1 -0.16 -0.19 0.14 -0.04 7.75 7.49 1jxfA10 ASN 40 H 0.29 0.10 0.15 -0.55 8.53 8.52 1jxfA10 ASN 40 HA 0.16 0.18 0.94 -0.75 4.76 5.28 1jxfA10 ASN 40 HB2 0.11 -0.01 -0.04 -0.04 2.88 2.91 1jxfA10 ASN 40 HB3 0.11 0.13 0.10 -0.04 2.79 3.09 1jxfA10 ASN 40 HD21 0.12 -0.00 -0.01 -0.04 7.03 7.10 1jxfA10 ASN 40 HD22 0.10 0.01 0.01 -0.04 7.74 7.82 1jxfA10 ILE 41 H 0.01 0.08 -0.09 -0.55 8.25 7.70 1jxfA10 ILE 41 HA 0.09 0.21 0.71 -0.75 4.18 4.44 1jxfA10 ILE 41 HB -0.28 -0.10 0.04 -0.04 1.89 1.51 1jxfA10 ILE 41 HG12 0.07 0.18 -0.24 -0.04 1.49 1.46 1jxfA10 ILE 41 HG13 0.01 -0.15 -0.73 -0.04 1.21 0.30 1jxfA10 ILE 41 HG23 -0.71 0.03 -0.20 -0.04 0.93 0.00 1jxfA10 ILE 41 HD13 -0.47 0.00 -0.15 -0.04 0.88 0.23 1jxfA10 VAL 42 H 0.05 0.36 0.10 -0.55 8.24 8.21 1jxfA10 VAL 42 HA 0.12 0.34 1.02 -0.75 4.13 4.86 1jxfA10 VAL 42 HB 0.02 -0.03 -0.06 -0.04 2.12 2.00 1jxfA10 VAL 42 HG13 0.06 0.11 0.03 -0.04 0.97 1.13 1jxfA10 VAL 42 HG23 0.14 0.05 0.02 -0.04 0.95 1.13 1jxfA10 PHE 43 H 0.28 0.20 0.17 -0.55 8.34 8.44 1jxfA10 PHE 43 HA -0.10 0.15 0.79 -0.75 4.62 4.71 1jxfA10 PHE 43 HB2 -0.08 0.09 0.02 -0.04 3.15 3.13 1jxfA10 PHE 43 HB3 0.04 -0.09 -0.20 -0.04 3.06 2.77 1jxfA10 PHE 43 HD2 -0.13 -0.21 -0.12 -0.04 7.28 6.78 1jxfA10 PHE 43 HE2 -0.28 -0.10 -0.11 -0.04 7.38 6.86 1jxfA10 PHE 43 HZ -1.51 -0.08 -0.14 -0.04 7.32 5.55 1jxfA10 ALA 44 H -0.33 0.65 0.28 -0.55 8.40 8.45 1jxfA10 ALA 44 HA -0.02 0.04 0.63 -0.75 4.34 4.23 1jxfA10 ALA 44 HB3 -0.18 0.03 0.07 -0.04 1.41 1.29 1jxfA10 ALA 45 H 0.02 0.19 0.12 -0.55 8.40 8.18 1jxfA10 ALA 45 HA -0.01 -0.03 0.25 -0.75 4.34 3.79 1jxfA10 ALA 45 HB3 -0.00 0.03 0.01 -0.04 1.41 1.40 1jxfA10 ASP 46 H -0.07 0.14 0.28 -0.55 8.40 8.21 1jxfA10 ASP 46 HA -0.03 0.21 1.01 -0.75 4.63 5.07 1jxfA10 ASP 46 HB2 -0.01 0.13 0.04 -0.04 2.71 2.82 1jxfA10 ASP 46 HB3 -0.04 -0.12 0.29 -0.04 2.70 2.79 1jxfA10 GLY 47 H -0.06 0.25 -0.09 -0.55 8.43 7.99 1jxfA10 GLY 47 HA2 -0.06 0.02 0.36 -0.51 4.01 3.81 1jxfA10 GLY 47 HA3 -0.09 0.20 0.88 -0.51 4.01 4.48 1jxfA10 VAL 48 H -0.19 0.04 -0.24 -0.55 8.24 7.30 1jxfA10 VAL 48 HA -0.18 0.21 0.74 -0.75 4.13 4.14 1jxfA10 VAL 48 HB -0.71 0.34 0.02 -0.04 2.12 1.73 1jxfA10 VAL 48 HG13 -0.34 -0.02 -0.19 -0.04 0.97 0.38 1jxfA10 VAL 48 HG23 -0.41 0.01 -0.05 -0.04 0.95 0.46 1jxfA10 ASP 49 H -0.08 0.14 0.10 -0.55 8.40 8.01 1jxfA10 ASP 49 HA -0.03 0.17 0.53 -0.75 4.63 4.55 1jxfA10 ASP 49 HB2 0.00 -0.27 0.05 -0.04 2.71 2.45 1jxfA10 ASP 49 HB3 -0.01 0.07 0.09 -0.04 2.70 2.81 1jxfA10 ALA 50 H -0.01 0.23 0.18 -0.55 8.40 8.25 1jxfA10 ALA 50 HA 0.00 0.08 0.34 -0.75 4.34 4.02 1jxfA10 ALA 50 HB3 -0.00 0.03 0.15 -0.04 1.41 1.54 1jxfA10 ASP 51 H -0.00 0.10 -0.08 -0.55 8.40 7.87 1jxfA10 ASP 51 HA -0.01 0.12 0.33 -0.75 4.63 4.31 1jxfA10 ASP 51 HB2 -0.00 -0.06 0.11 -0.04 2.71 2.71 1jxfA10 ASP 51 HB3 -0.00 0.06 -0.03 -0.04 2.70 2.68 1jxfA10 THR 52 H 0.01 0.01 -0.22 -0.55 8.28 7.54 1jxfA10 THR 52 HA 0.02 0.04 0.37 -0.75 4.39 4.06 1jxfA10 THR 52 HB 0.06 0.01 0.17 -0.04 4.32 4.52 1jxfA10 THR 52 HG23 0.23 0.02 -0.11 -0.04 1.22 1.31 1jxfA10 ALA 53 H 0.11 0.71 -0.08 -0.55 8.40 8.59 1jxfA10 ALA 53 HA 0.26 -0.01 0.29 -0.75 4.34 4.13 1jxfA10 ALA 53 HB3 0.19 0.03 -0.10 -0.04 1.41 1.48 1jxfA10 ALA 54 H 0.00 0.47 -0.47 -0.55 8.40 7.86 1jxfA10 ALA 54 HA -0.05 0.00 0.51 -0.75 4.34 4.05 1jxfA10 ALA 54 HB3 -0.03 -0.04 0.14 -0.04 1.41 1.44 1jxfA10 LYS 55 H -0.08 0.53 0.05 -0.55 8.42 8.37 1jxfA10 LYS 55 HA -0.15 0.07 0.55 -0.75 4.32 4.03 1jxfA10 LYS 55 HB2 -0.07 -0.03 0.13 -0.04 1.87 1.86 1jxfA10 LYS 55 HB3 -0.10 -0.00 0.07 -0.04 1.79 1.71 1jxfA10 LYS 55 HG2 -0.08 -0.04 0.06 -0.04 1.46 1.35 1jxfA10 LYS 55 HG3 -0.11 0.04 0.14 -0.04 1.46 1.49 1jxfA10 LYS 55 HD2 -0.05 -0.03 0.01 -0.04 1.69 1.58 1jxfA10 LYS 55 HD3 -0.04 -0.03 0.01 -0.04 1.68 1.58 1jxfA10 LYS 55 HE2 -0.07 0.06 0.01 -0.04 2.99 2.95 1jxfA10 LYS 55 HE3 -0.04 -0.03 -0.01 -0.04 2.99 2.86 1jxfA10 LEU 56 H -0.24 0.22 -0.58 -0.55 8.37 7.22 1jxfA10 LEU 56 HA -0.58 0.08 0.83 -0.75 4.35 3.93 1jxfA10 LEU 56 HB2 -0.38 -0.00 0.04 -0.04 1.64 1.26 1jxfA10 LEU 56 HB3 -0.83 -0.06 0.06 -0.04 1.64 0.76 1jxfA10 LEU 56 HG -0.25 -0.10 0.01 -0.04 1.64 1.25 1jxfA10 LEU 56 HD13 -0.28 0.03 -0.03 -0.04 0.93 0.61 1jxfA10 LEU 56 HD23 -0.11 -0.10 -0.13 -0.04 0.89 0.51 1jxfA10 SER 57 H -0.36 0.23 -0.36 -0.55 8.46 7.43 1jxfA10 SER 57 HA -0.21 -0.10 0.83 -0.75 4.49 4.26 1jxfA10 SER 57 HB2 -0.08 0.16 0.32 -0.04 3.95 4.31 1jxfA10 SER 57 HB3 -0.10 0.00 0.24 -0.04 3.93 4.04 1jxfA10 HIS 58 H 0.02 0.16 0.29 -0.55 8.41 8.33 1jxfA10 HIS 58 HA -0.38 0.11 0.67 -0.75 4.63 4.27 1jxfA10 HIS 58 HB2 -0.32 0.08 0.19 -0.04 3.26 3.18 1jxfA10 HIS 58 HB3 -0.60 -0.29 0.17 -0.04 3.20 2.44 1jxfA10 HIS 58 HD2 -0.53 0.01 -0.14 -0.04 6.97 6.26 1jxfA10 HIS 58 HE1 -0.05 -0.04 0.07 -0.04 7.75 7.69 1jxfA10 LYS 59 H -0.19 0.06 0.08 -0.55 8.42 7.81 1jxfA10 LYS 59 HA 0.02 -0.06 0.34 -0.75 4.32 3.87 1jxfA10 LYS 59 HB2 -0.03 0.07 -0.41 -0.04 1.87 1.47 1jxfA10 LYS 59 HB3 0.02 -0.03 0.17 -0.04 1.79 1.90 1jxfA10 LYS 59 HG2 0.04 -0.04 0.17 -0.04 1.46 1.59 1jxfA10 LYS 59 HG3 0.02 0.02 0.03 -0.04 1.46 1.50 1jxfA10 LYS 59 HD2 0.04 -0.02 0.01 -0.04 1.69 1.69 1jxfA10 LYS 59 HD3 0.06 -0.06 -0.01 -0.04 1.68 1.63 1jxfA10 LYS 59 HE2 0.05 -0.03 -0.01 -0.04 2.99 2.96 1jxfA10 LYS 59 HE3 0.05 0.01 -0.00 -0.04 2.99 3.00 1jxfA10 GLY 60 H 0.03 0.04 0.19 -0.55 8.43 8.14 1jxfA10 GLY 60 HA2 0.17 0.24 0.83 -0.51 4.01 4.74 1jxfA10 GLY 60 HA3 0.51 0.02 0.32 -0.51 4.01 4.35 1jxfA10 LEU 61 H -0.00 0.18 0.02 -0.55 8.37 8.02 1jxfA10 LEU 61 HA 0.05 0.20 0.87 -0.75 4.35 4.72 1jxfA10 LEU 61 HB2 0.10 -0.01 0.13 -0.04 1.64 1.81 1jxfA10 LEU 61 HB3 0.44 0.03 0.07 -0.04 1.64 2.14 1jxfA10 LEU 61 HG 0.19 0.01 -0.06 -0.04 1.64 1.74 1jxfA10 LEU 61 HD13 0.16 0.03 -0.10 -0.04 0.93 0.98 1jxfA10 LEU 61 HD23 0.10 0.01 -0.35 -0.04 0.89 0.60 1jxfA10 ALA 62 H -0.09 0.27 -0.11 -0.55 8.40 7.92 1jxfA10 ALA 62 HA -0.58 0.05 0.57 -0.75 4.34 3.62 1jxfA10 ALA 62 HB3 -0.13 0.03 0.04 -0.04 1.41 1.31 1jxfA10 PHE 63 H -0.24 -0.04 0.21 -0.55 8.34 7.72 1jxfA10 PHE 63 HA 0.01 0.16 0.81 -0.75 4.62 4.85 1jxfA10 PHE 63 HB2 0.00 -0.04 0.05 -0.04 3.15 3.12 1jxfA10 PHE 63 HB3 0.00 0.03 -0.00 -0.04 3.06 3.05 1jxfA10 PHE 63 HD2 0.01 0.03 -0.15 -0.04 7.28 7.13 1jxfA10 PHE 63 HE2 0.02 -0.07 -0.07 -0.04 7.38 7.22 1jxfA10 PHE 63 HZ 0.03 -0.08 0.01 -0.04 7.32 7.23 1jxfA10 ALA 64 H 0.06 -0.02 0.19 -0.55 8.40 8.08 1jxfA10 ALA 64 HA 0.06 0.14 0.58 -0.75 4.34 4.36 1jxfA10 ALA 64 HB3 0.02 0.02 0.06 -0.04 1.41 1.48 1jxfA10 ALA 65 H 0.03 0.18 0.13 -0.55 8.40 8.20 1jxfA10 ALA 65 HA 0.02 0.06 0.36 -0.75 4.34 4.02 1jxfA10 ALA 65 HB3 0.02 0.06 0.16 -0.04 1.41 1.61 1jxfA10 GLY 66 H -0.02 0.26 0.26 -0.55 8.43 8.39 1jxfA10 GLY 66 HA2 -0.01 0.07 0.38 -0.51 4.01 3.94 1jxfA10 GLY 66 HA3 -0.02 0.03 0.28 -0.51 4.01 3.80 1jxfA10 GLU 67 H -0.05 0.25 0.17 -0.55 8.60 8.42 1jxfA10 GLU 67 HA -0.09 0.10 0.60 -0.75 4.29 4.15 1jxfA10 GLU 67 HB2 -0.15 -0.03 0.21 -0.04 2.09 2.08 1jxfA10 GLU 67 HB3 -0.24 0.04 -0.00 -0.04 1.99 1.74 1jxfA10 GLU 67 HG2 -0.08 -0.03 -0.00 -0.04 2.34 2.19 1jxfA10 GLU 67 HG3 -0.11 -0.04 0.06 -0.04 2.34 2.20 1jxfA10 SER 68 H -0.10 0.21 0.27 -0.55 8.46 8.30 1jxfA10 SER 68 HA -0.03 0.28 1.11 -0.75 4.49 5.10 1jxfA10 SER 68 HB2 0.00 -0.03 0.01 -0.04 3.95 3.88 1jxfA10 SER 68 HB3 0.06 -0.00 -0.22 -0.04 3.93 3.73 1jxfA10 PHE 69 H 0.19 0.32 0.26 -0.55 8.34 8.56 1jxfA10 PHE 69 HA -0.06 0.14 0.75 -0.75 4.62 4.70 1jxfA10 PHE 69 HB2 -0.18 0.03 0.12 -0.04 3.15 3.07 1jxfA10 PHE 69 HB3 -0.61 0.10 0.00 -0.04 3.06 2.52 1jxfA10 PHE 69 HD2 -0.20 0.05 0.06 -0.04 7.28 7.14 1jxfA10 PHE 69 HE2 -0.03 -0.02 0.02 -0.04 7.38 7.30 1jxfA10 PHE 69 HZ -0.03 -0.03 0.01 -0.04 7.32 7.22 1jxfA10 THR 70 H 0.47 0.23 0.24 -0.55 8.28 8.67 1jxfA10 THR 70 HA 0.35 0.41 0.96 -0.75 4.39 5.36 1jxfA10 THR 70 HB 0.16 -0.04 0.02 -0.04 4.32 4.42 1jxfA10 THR 70 HG23 0.05 0.02 0.05 -0.04 1.22 1.31 1jxfA10 SER 71 H 0.17 0.32 0.36 -0.55 8.46 8.76 1jxfA10 SER 71 HA -0.01 0.24 0.80 -0.75 4.49 4.77 1jxfA10 SER 71 HB2 -0.15 0.08 0.12 -0.04 3.95 3.96 1jxfA10 SER 71 HB3 0.29 0.02 -0.25 -0.04 3.93 3.95 1jxfA10 THR 72 H -0.02 0.28 0.12 -0.55 8.28 8.11 1jxfA10 THR 72 HA 0.04 0.18 0.98 -0.75 4.39 4.84 1jxfA10 THR 72 HB -0.02 0.03 0.10 -0.04 4.32 4.39 1jxfA10 THR 72 HG23 0.02 -0.03 -0.15 -0.04 1.22 1.02 1jxfA10 PHE 73 H 0.18 0.74 0.22 -0.55 8.34 8.92 1jxfA10 PHE 73 HA -0.08 0.15 0.77 -0.75 4.62 4.72 1jxfA10 PHE 73 HB2 -0.00 0.19 -0.02 -0.04 3.15 3.27 1jxfA10 PHE 73 HB3 0.02 -0.02 0.11 -0.04 3.06 3.13 1jxfA10 PHE 73 HD2 -0.03 -0.04 -0.54 -0.04 7.28 6.64 1jxfA10 PHE 73 HE2 0.16 0.02 -0.15 -0.04 7.38 7.37 1jxfA10 PHE 73 HZ 0.36 0.05 -0.13 -0.04 7.32 7.55 1jxfA10 THR 74 H 0.08 0.20 -0.29 -0.55 8.28 7.72 1jxfA10 THR 74 HA 0.07 0.05 0.64 -0.75 4.39 4.40 1jxfA10 THR 74 HB 0.04 0.03 -0.06 -0.04 4.32 4.28 1jxfA10 THR 74 HG23 0.04 0.01 -0.10 -0.04 1.22 1.12 1jxfA10 GLU 75 H 0.07 0.04 -0.00 -0.55 8.60 8.16 1jxfA10 GLU 75 HA 0.05 0.17 0.45 -0.75 4.29 4.20 1jxfA10 GLU 75 HB2 0.10 -0.05 0.08 -0.04 2.09 2.18 1jxfA10 GLU 75 HB3 0.14 -0.03 -0.08 -0.04 1.99 1.97 1jxfA10 GLU 75 HG2 0.03 -0.08 -0.03 -0.04 2.34 2.22 1jxfA10 GLU 75 HG3 0.03 0.14 -0.00 -0.04 2.34 2.46 1jxfA10 PRO 76 HA 0.05 0.01 0.38 -0.51 4.44 4.37 1jxfA10 PRO 76 HB2 0.02 0.05 0.06 -0.04 2.28 2.37 1jxfA10 PRO 76 HB3 0.03 -0.06 -0.03 -0.04 2.02 1.92 1jxfA10 PRO 76 HG2 0.01 0.00 0.13 -0.04 2.03 2.14 1jxfA10 PRO 76 HG3 0.02 0.06 0.10 -0.04 2.03 2.17 1jxfA10 PRO 76 HD2 0.02 0.02 0.17 -0.04 3.68 3.85 1jxfA10 PRO 76 HD3 0.04 0.30 0.30 -0.04 3.65 4.25 1jxfA10 GLY 77 H 0.03 0.21 0.21 -0.55 8.43 8.34 1jxfA10 GLY 77 HA2 -0.06 0.12 0.42 -0.51 4.01 3.98 1jxfA10 GLY 77 HA3 -0.14 -0.03 0.26 -0.51 4.01 3.59 1jxfA10 THR 78 H -0.26 0.17 0.06 -0.55 8.28 7.70 1jxfA10 THR 78 HA -0.04 0.33 1.01 -0.75 4.39 4.94 1jxfA10 THR 78 HB -0.10 -0.01 0.12 -0.04 4.32 4.29 1jxfA10 THR 78 HG23 -0.02 -0.00 -0.03 -0.04 1.22 1.12 1jxfA10 TYR 79 H 0.12 0.52 0.10 -0.55 8.29 8.48 1jxfA10 TYR 79 HA 0.01 0.07 0.86 -0.75 4.56 4.75 1jxfA10 TYR 79 HB2 -0.00 -0.02 0.07 -0.04 3.06 3.07 1jxfA10 TYR 79 HB3 0.23 0.05 -0.08 -0.04 2.98 3.15 1jxfA10 TYR 79 HD2 -0.09 0.03 -0.28 -0.04 7.15 6.77 1jxfA10 TYR 79 HE2 -0.11 0.06 -0.22 -0.04 6.85 6.53 1jxfA10 THR 80 H -0.01 0.19 0.11 -0.55 8.28 8.02 1jxfA10 THR 80 HA -0.04 0.17 0.83 -0.75 4.39 4.60 1jxfA10 THR 80 HB -0.05 0.08 0.26 -0.04 4.32 4.58 1jxfA10 THR 80 HG23 -0.04 -0.00 -0.09 -0.04 1.22 1.04 1jxfA10 TYR 81 H -0.14 0.72 0.47 -0.55 8.29 8.79 1jxfA10 TYR 81 HA -0.66 0.10 1.27 -0.75 4.56 4.52 1jxfA10 TYR 81 HB2 -1.00 0.07 -0.17 -0.04 3.06 1.92 1jxfA10 TYR 81 HB3 -1.16 -0.09 -0.10 -0.04 2.98 1.60 1jxfA10 TYR 81 HD2 -0.32 0.05 0.03 -0.04 7.15 6.87 1jxfA10 TYR 81 HE2 0.35 -0.00 -0.25 -0.04 6.85 6.90 1jxfA10 TYR 82 H -1.01 0.19 0.22 -0.55 8.29 7.14 1jxfA10 TYR 82 HA -0.72 0.12 1.04 -0.75 4.56 4.25 1jxfA10 TYR 82 HB2 -0.09 0.15 0.23 -0.04 3.06 3.31 1jxfA10 TYR 82 HB3 -0.22 -0.06 0.10 -0.04 2.98 2.75 1jxfA10 TYR 82 HD2 -0.06 -0.02 -0.35 -0.04 7.15 6.68 1jxfA10 TYR 82 HE2 -0.01 -0.02 -0.08 -0.04 6.85 6.70 1jxfA10 CYS 83 H 0.28 0.53 0.18 -0.55 8.50 8.93 1jxfA10 CYS 83 HA 0.35 0.10 0.61 -0.75 4.58 4.89 1jxfA10 CYS 83 HB2 0.52 0.19 0.10 -0.04 2.97 3.75 1jxfA10 CYS 83 HB3 0.40 -0.34 -0.11 -0.04 2.97 2.88 1jxfA10 GLU 84 H 0.21 0.12 0.11 -0.55 8.60 8.49 1jxfA10 GLU 84 HA 0.14 0.07 0.29 -0.75 4.29 4.04 1jxfA10 GLU 84 HB2 0.12 -0.04 0.12 -0.04 2.09 2.25 1jxfA10 GLU 84 HB3 0.06 0.04 -0.01 -0.04 1.99 2.04 1jxfA10 GLU 84 HG2 0.11 0.01 0.04 -0.04 2.34 2.45 1jxfA10 GLU 84 HG3 0.11 0.01 0.01 -0.04 2.34 2.43 1jxfA10 PRO 85 HA -0.10 0.14 0.55 -0.51 4.44 4.53 1jxfA10 PRO 85 HB2 -0.60 0.07 -0.03 -0.04 2.28 1.68 1jxfA10 PRO 85 HB3 -0.17 0.05 0.05 -0.04 2.02 1.91 1jxfA10 PRO 85 HG2 -0.39 0.08 0.07 -0.04 2.03 1.74 1jxfA10 PRO 85 HG3 -0.07 0.10 0.04 -0.04 2.03 2.05 1jxfA10 PRO 85 HD2 0.13 -0.03 -0.06 -0.04 3.68 3.68 1jxfA10 PRO 85 HD3 0.07 0.08 0.13 -0.04 3.65 3.89 1jxfA10 HIS 86 H -0.16 0.10 -0.18 -0.55 8.41 7.62 1jxfA10 HIS 86 HA 0.05 0.16 0.56 -0.75 4.63 4.65 1jxfA10 HIS 86 HB2 0.17 0.02 0.17 -0.04 3.26 3.57 1jxfA10 HIS 86 HB3 0.09 -0.01 0.08 -0.04 3.20 3.31 1jxfA10 HIS 86 HD2 0.05 0.02 -0.07 -0.04 6.97 6.92 1jxfA10 HIS 86 HE1 -0.15 0.18 0.04 -0.04 7.75 7.77 1jxfA10 ARG 87 H -0.01 0.33 -0.94 -0.55 8.46 7.29 1jxfA10 ARG 87 HA -0.07 0.08 0.47 -0.75 4.34 4.06 1jxfA10 ARG 87 HB2 -0.16 0.23 0.09 -0.04 1.90 2.01 1jxfA10 ARG 87 HB3 -0.14 -0.10 0.10 -0.04 1.80 1.62 1jxfA10 ARG 87 HG2 -0.46 -0.05 -0.22 -0.04 1.67 0.90 1jxfA10 ARG 87 HG3 -1.17 -0.05 -0.05 -0.04 1.67 0.36 1jxfA10 ARG 87 HD2 -0.42 -0.04 -0.04 -0.04 3.22 2.68 1jxfA10 ARG 87 HD3 -0.21 0.05 -0.00 -0.04 3.22 3.02 1jxfA10 GLY 88 H -0.05 0.20 -0.08 -0.55 8.43 7.95 1jxfA10 GLY 88 HA2 -0.04 0.17 0.76 -0.51 4.01 4.39 1jxfA10 GLY 88 HA3 -0.04 0.02 0.34 -0.51 4.01 3.82 1jxfA10 ALA 89 H 0.04 0.11 -0.31 -0.55 8.40 7.69 1jxfA10 ALA 89 HA 0.03 0.20 0.81 -0.75 4.34 4.63 1jxfA10 ALA 89 HB3 0.10 -0.00 -0.10 -0.04 1.41 1.36 1jxfA10 GLY 90 H 0.08 0.03 0.13 -0.55 8.43 8.12 1jxfA10 GLY 90 HA2 0.04 0.02 0.28 -0.51 4.01 3.84 1jxfA10 GLY 90 HA3 0.04 0.17 0.73 -0.51 4.01 4.44 1jxfA10 MET 91 H 0.11 0.16 0.16 -0.55 8.47 8.36 1jxfA10 MET 91 HA 0.28 0.11 0.91 -0.75 4.52 5.06 1jxfA10 MET 91 HB2 0.18 -0.05 -0.04 -0.04 2.15 2.19 1jxfA10 MET 91 HB3 0.45 -0.06 0.21 -0.04 2.03 2.59 1jxfA10 MET 91 HG2 0.09 -0.15 -0.01 -0.04 2.63 2.52 1jxfA10 MET 91 HG3 -0.04 0.36 -0.21 -0.04 2.56 2.62 1jxfA10 MET 91 HE3 -1.02 -0.04 -0.39 -0.04 2.10 0.61 1jxfA10 VAL 92 H 0.13 0.29 0.23 -0.55 8.24 8.34 1jxfA10 VAL 92 HA -0.62 0.12 0.88 -0.75 4.13 3.76 1jxfA10 VAL 92 HB -0.10 -0.01 -0.04 -0.04 2.12 1.93 1jxfA10 VAL 92 HG13 -0.13 0.00 -0.09 -0.04 0.97 0.71 1jxfA10 VAL 92 HG23 0.00 0.02 -0.22 -0.04 0.95 0.72 1jxfA10 GLY 93 H -1.00 0.45 0.20 -0.55 8.43 7.53 1jxfA10 GLY 93 HA2 -0.28 0.17 0.98 -0.51 4.01 4.36 1jxfA10 GLY 93 HA3 -1.16 0.03 0.35 -0.51 4.01 2.72 1jxfA10 LYS 94 H -0.02 0.58 0.27 -0.55 8.42 8.69 1jxfA10 LYS 94 HA 0.02 0.05 0.94 -0.75 4.32 4.58 1jxfA10 LYS 94 HB2 -0.02 -0.05 0.02 -0.04 1.87 1.77 1jxfA10 LYS 94 HB3 0.03 -0.02 0.14 -0.04 1.79 1.90 1jxfA10 LYS 94 HG2 0.04 0.13 -0.13 -0.04 1.46 1.45 1jxfA10 LYS 94 HG3 -0.00 -0.04 -0.02 -0.04 1.46 1.36 1jxfA10 LYS 94 HD2 0.02 -0.03 -0.06 -0.04 1.69 1.59 1jxfA10 LYS 94 HD3 0.01 0.01 -0.06 -0.04 1.68 1.59 1jxfA10 LYS 94 HE2 -0.00 -0.01 -0.03 -0.04 2.99 2.91 1jxfA10 LYS 94 HE3 -0.01 -0.01 -0.03 -0.04 2.99 2.90 1jxfA10 VAL 95 H 0.22 0.47 0.24 -0.55 8.24 8.62 1jxfA10 VAL 95 HA 0.25 0.12 0.75 -0.75 4.13 4.50 1jxfA10 VAL 95 HB 0.27 0.25 0.26 -0.04 2.12 2.85 1jxfA10 VAL 95 HG13 -0.19 -0.04 -0.21 -0.04 0.97 0.50 1jxfA10 VAL 95 HG23 0.45 0.00 -0.09 -0.04 0.95 1.27 1jxfA10 VAL 96 H 0.16 0.36 0.32 -0.55 8.24 8.53 1jxfA10 VAL 96 HA 0.04 0.22 0.98 -0.75 4.13 4.62 1jxfA10 VAL 96 HB 0.08 0.24 0.12 -0.04 2.12 2.51 1jxfA10 VAL 96 HG13 0.04 -0.03 -0.17 -0.04 0.97 0.77 1jxfA10 VAL 96 HG23 0.04 -0.01 -0.20 -0.04 0.95 0.74 1jxfA10 VAL 97 H 0.03 0.53 0.30 -0.55 8.24 8.55 1jxfA10 VAL 97 HA 0.12 0.17 0.94 -0.75 4.13 4.60 1jxfA10 VAL 97 HB 0.04 -0.20 0.11 -0.04 2.12 2.03 1jxfA10 VAL 97 HG13 0.10 0.02 -0.31 -0.04 0.97 0.74 1jxfA10 VAL 97 HG23 -0.23 -0.01 -0.26 -0.04 0.95 0.42 1jxfA10 ASP 98 H 0.08 0.48 -0.09 -0.55 8.40 8.32 1jxfA10 ASP 98 HA 0.03 0.25 0.81 -0.75 4.63 4.97 1jxfA10 ASP 98 HB2 0.04 0.10 -0.10 -0.04 2.71 2.70 1jxfA10 ASP 98 HB3 0.04 -0.09 0.05 -0.04 2.70 2.66