============================================================================= 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 4.848 -1.116 2.970 -99.200 -91.000 TRP 31 1.040 0.508 1.648 -2.936 -99.200 -91.000 TRP6 31 1.020 -1.786 1.340 -2.539 -99.200 -91.000 HIS 39 0.900 8.178 -5.385 -1.244 -99.200 -91.000 PHE 43 1.000 -4.660 0.062 2.734 -99.200 -91.000 HIS 58 0.900 -4.250 -2.612 -5.236 -99.200 -91.000 PHE 63 1.000 6.916 -12.513 -9.023 -99.200 -91.000 PHE 69 1.000 -0.384 -4.244 -7.426 -99.200 -91.000 PHE 73 1.000 -6.096 5.565 0.075 -99.200 -91.000 TYR 79 0.840 -9.453 2.430 4.232 -99.200 -91.000 TYR 81 0.840 0.355 1.448 2.770 -99.200 -91.000 TYR 82 0.840 -0.709 -5.978 6.897 -99.200 -91.000 HIS 86 0.900 9.188 -8.480 2.579 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jxfA29 ALA 1 H -0.03 0.00 0.09 -0.55 8.40 7.92 1jxfA29 ALA 1 HA -0.04 -0.08 0.18 -0.75 4.34 3.64 1jxfA29 ALA 1 HB3 -0.04 0.03 0.04 -0.04 1.41 1.40 1jxfA29 ASN 2 H -0.07 0.07 0.09 -0.55 8.53 8.08 1jxfA29 ASN 2 HA -0.09 0.15 0.83 -0.75 4.76 4.89 1jxfA29 ASN 2 HB2 -0.18 0.12 0.11 -0.04 2.88 2.89 1jxfA29 ASN 2 HB3 -0.10 -0.06 0.09 -0.04 2.79 2.67 1jxfA29 ASN 2 HD21 -0.07 -0.02 0.01 -0.04 7.03 6.90 1jxfA29 ASN 2 HD22 -0.07 0.03 -0.01 -0.04 7.74 7.65 1jxfA29 ALA 3 H -0.21 0.40 0.30 -0.55 8.40 8.34 1jxfA29 ALA 3 HA -0.13 0.11 0.56 -0.75 4.34 4.13 1jxfA29 ALA 3 HB3 -0.25 0.02 0.07 -0.04 1.41 1.20 1jxfA29 THR 4 H -0.13 0.20 0.20 -0.55 8.28 8.01 1jxfA29 THR 4 HA -0.24 0.39 1.03 -0.75 4.39 4.82 1jxfA29 THR 4 HB -0.07 -0.05 0.09 -0.04 4.32 4.25 1jxfA29 THR 4 HG23 -0.07 0.01 -0.09 -0.04 1.22 1.03 1jxfA29 VAL 5 H -0.27 0.73 0.32 -0.55 8.24 8.47 1jxfA29 VAL 5 HA 0.01 0.27 1.01 -0.75 4.13 4.66 1jxfA29 VAL 5 HB -0.68 -0.06 -0.18 -0.04 2.12 1.16 1jxfA29 VAL 5 HG13 0.48 0.02 -0.28 -0.04 0.97 1.15 1jxfA29 VAL 5 HG23 -0.20 0.05 -0.37 -0.04 0.95 0.38 1jxfA29 LYS 6 H 0.17 0.69 0.28 -0.55 8.42 9.01 1jxfA29 LYS 6 HA 0.11 0.12 1.06 -0.75 4.32 4.86 1jxfA29 LYS 6 HB2 0.02 0.16 -0.07 -0.04 1.87 1.93 1jxfA29 LYS 6 HB3 0.03 -0.01 -0.13 -0.04 1.79 1.64 1jxfA29 LYS 6 HG2 0.06 0.19 0.09 -0.04 1.46 1.76 1jxfA29 LYS 6 HG3 0.05 -0.18 0.08 -0.04 1.46 1.37 1jxfA29 LYS 6 HD2 0.01 -0.14 -0.16 -0.04 1.69 1.36 1jxfA29 LYS 6 HD3 0.01 0.06 -0.13 -0.04 1.68 1.58 1jxfA29 LYS 6 HE2 0.03 0.04 -0.11 -0.04 2.99 2.90 1jxfA29 LYS 6 HE3 0.02 -0.08 -0.05 -0.04 2.99 2.83 1jxfA29 MET 7 H 0.03 0.52 0.14 -0.55 8.47 8.61 1jxfA29 MET 7 HA -0.13 0.05 0.42 -0.75 4.52 4.11 1jxfA29 MET 7 HB2 -0.30 -0.01 0.07 -0.04 2.15 1.87 1jxfA29 MET 7 HB3 -0.11 -0.03 -0.05 -0.04 2.03 1.79 1jxfA29 MET 7 HG2 -0.08 0.17 -0.09 -0.04 2.63 2.59 1jxfA29 MET 7 HG3 -0.10 -0.03 0.09 -0.04 2.56 2.47 1jxfA29 MET 7 HE3 -0.23 0.01 -0.26 -0.04 2.10 1.57 1jxfA29 GLY 8 H -0.12 0.55 -0.44 -0.55 8.43 7.87 1jxfA29 GLY 8 HA2 -0.21 -0.27 0.43 -0.51 4.01 3.45 1jxfA29 GLY 8 HA3 -0.16 0.25 0.75 -0.51 4.01 4.34 1jxfA29 SER 9 H -0.05 0.06 0.31 -0.55 8.46 8.23 1jxfA29 SER 9 HA -0.01 0.06 0.31 -0.75 4.49 4.10 1jxfA29 SER 9 HB2 -0.02 0.19 0.18 -0.04 3.95 4.26 1jxfA29 SER 9 HB3 -0.01 -0.02 -0.22 -0.04 3.93 3.64 1jxfA29 ASP 10 H -0.00 0.13 0.05 -0.55 8.40 8.03 1jxfA29 ASP 10 HA -0.01 0.14 0.48 -0.75 4.63 4.48 1jxfA29 ASP 10 HB2 -0.00 0.03 0.16 -0.04 2.71 2.85 1jxfA29 ASP 10 HB3 -0.00 0.02 0.11 -0.04 2.70 2.79 1jxfA29 SER 11 H -0.01 0.54 0.02 -0.55 8.46 8.46 1jxfA29 SER 11 HA -0.01 -0.10 0.32 -0.75 4.49 3.94 1jxfA29 SER 11 HB2 -0.01 -0.04 -0.17 -0.04 3.95 3.69 1jxfA29 SER 11 HB3 -0.01 0.27 0.33 -0.04 3.93 4.48 1jxfA29 GLY 12 H -0.01 0.07 -0.16 -0.55 8.43 7.78 1jxfA29 GLY 12 HA2 -0.01 0.08 0.34 -0.51 4.01 3.91 1jxfA29 GLY 12 HA3 -0.01 0.08 0.32 -0.51 4.01 3.89 1jxfA29 ALA 13 H -0.01 0.22 0.06 -0.55 8.40 8.12 1jxfA29 ALA 13 HA -0.02 0.19 0.70 -0.75 4.34 4.45 1jxfA29 ALA 13 HB3 -0.02 0.02 -0.13 -0.04 1.41 1.25 1jxfA29 LEU 14 H -0.04 0.21 0.10 -0.55 8.37 8.09 1jxfA29 LEU 14 HA -0.03 0.10 0.67 -0.75 4.35 4.33 1jxfA29 LEU 14 HB2 0.10 0.03 0.06 -0.04 1.64 1.78 1jxfA29 LEU 14 HB3 0.15 0.10 0.11 -0.04 1.64 1.96 1jxfA29 LEU 14 HG -0.08 -0.06 0.21 -0.04 1.64 1.67 1jxfA29 LEU 14 HD13 -0.21 -0.00 0.07 -0.04 0.93 0.75 1jxfA29 LEU 14 HD23 -0.18 0.02 0.08 -0.04 0.89 0.77 1jxfA29 VAL 15 H -0.12 0.12 0.28 -0.55 8.24 7.98 1jxfA29 VAL 15 HA -0.04 0.13 0.75 -0.75 4.13 4.21 1jxfA29 VAL 15 HB 0.03 0.09 -0.08 -0.04 2.12 2.11 1jxfA29 VAL 15 HG13 0.00 0.02 -0.24 -0.04 0.97 0.71 1jxfA29 VAL 15 HG23 -0.01 0.02 -0.11 -0.04 0.95 0.81 1jxfA29 PHE 16 H 0.16 0.13 0.07 -0.55 8.34 8.15 1jxfA29 PHE 16 HA 0.08 0.14 0.52 -0.75 4.62 4.60 1jxfA29 PHE 16 HB2 0.02 0.05 0.08 -0.04 3.15 3.26 1jxfA29 PHE 16 HB3 0.10 0.08 -0.20 -0.04 3.06 2.99 1jxfA29 PHE 16 HD2 0.18 -0.05 -0.39 -0.04 7.28 6.97 1jxfA29 PHE 16 HE2 0.09 0.05 -0.12 -0.04 7.38 7.36 1jxfA29 PHE 16 HZ 0.06 -0.00 -0.44 -0.04 7.32 6.90 1jxfA29 GLU 17 H 0.21 0.45 0.20 -0.55 8.60 8.91 1jxfA29 GLU 17 HA 0.15 -0.11 0.70 -0.75 4.29 4.28 1jxfA29 GLU 17 HB2 0.07 0.03 -0.24 -0.04 2.09 1.90 1jxfA29 GLU 17 HB3 0.07 0.03 0.01 -0.04 1.99 2.05 1jxfA29 GLU 17 HG2 0.04 0.01 -0.06 -0.04 2.34 2.29 1jxfA29 GLU 17 HG3 0.07 0.08 -0.06 -0.04 2.34 2.39 1jxfA29 PRO 18 HA 0.10 0.02 0.45 -0.51 4.44 4.49 1jxfA29 PRO 18 HB2 0.09 0.14 -0.09 -0.04 2.28 2.38 1jxfA29 PRO 18 HB3 0.06 0.03 0.11 -0.04 2.02 2.19 1jxfA29 PRO 18 HG2 0.07 -0.02 -0.00 -0.04 2.03 2.03 1jxfA29 PRO 18 HG3 0.03 0.06 0.12 -0.04 2.03 2.20 1jxfA29 PRO 18 HD2 0.08 0.02 0.26 -0.04 3.68 4.00 1jxfA29 PRO 18 HD3 0.04 0.23 0.42 -0.04 3.65 4.30 1jxfA29 SER 19 H 0.11 0.14 0.21 -0.55 8.46 8.38 1jxfA29 SER 19 HA 0.16 0.09 0.31 -0.75 4.49 4.30 1jxfA29 SER 19 HB2 0.07 0.04 0.19 -0.04 3.95 4.21 1jxfA29 SER 19 HB3 0.10 0.08 0.26 -0.04 3.93 4.32 1jxfA29 THR 20 H 0.10 0.03 -0.38 -0.55 8.28 7.48 1jxfA29 THR 20 HA 0.12 0.27 0.95 -0.75 4.39 4.98 1jxfA29 THR 20 HB 0.06 -0.05 0.07 -0.04 4.32 4.37 1jxfA29 THR 20 HG23 0.06 0.06 -0.00 -0.04 1.22 1.30 1jxfA29 VAL 21 H 0.19 0.35 0.13 -0.55 8.24 8.36 1jxfA29 VAL 21 HA 0.08 0.16 0.98 -0.75 4.13 4.60 1jxfA29 VAL 21 HB 0.05 -0.01 0.00 -0.04 2.12 2.12 1jxfA29 VAL 21 HG13 0.17 -0.01 -0.31 -0.04 0.97 0.77 1jxfA29 VAL 21 HG23 0.21 -0.03 -0.11 -0.04 0.95 0.98 1jxfA29 THR 22 H 0.06 0.21 0.11 -0.55 8.28 8.12 1jxfA29 THR 22 HA 0.11 0.29 1.04 -0.75 4.39 5.08 1jxfA29 THR 22 HB 0.05 -0.05 0.09 -0.04 4.32 4.37 1jxfA29 THR 22 HG23 0.05 0.03 -0.08 -0.04 1.22 1.17 1jxfA29 ILE 23 H 0.15 0.24 0.16 -0.55 8.25 8.25 1jxfA29 ILE 23 HA 0.03 0.22 0.97 -0.75 4.18 4.64 1jxfA29 ILE 23 HB -0.00 -0.12 0.20 -0.04 1.89 1.93 1jxfA29 ILE 23 HG12 0.26 -0.05 -0.08 -0.04 1.49 1.58 1jxfA29 ILE 23 HG13 0.26 0.12 -0.07 -0.04 1.21 1.48 1jxfA29 ILE 23 HG23 -0.05 0.02 -0.11 -0.04 0.93 0.75 1jxfA29 ILE 23 HD13 -0.19 0.01 -0.16 -0.04 0.88 0.50 1jxfA29 LYS 24 H 0.02 0.09 0.18 -0.55 8.42 8.16 1jxfA29 LYS 24 HA 0.03 0.12 0.56 -0.75 4.32 4.28 1jxfA29 LYS 24 HB2 0.01 -0.02 0.08 -0.04 1.87 1.90 1jxfA29 LYS 24 HB3 0.02 0.00 0.13 -0.04 1.79 1.90 1jxfA29 LYS 24 HG2 0.01 0.05 0.05 -0.04 1.46 1.53 1jxfA29 LYS 24 HG3 0.01 -0.02 0.00 -0.04 1.46 1.42 1jxfA29 LYS 24 HD2 -0.00 -0.02 0.06 -0.04 1.69 1.69 1jxfA29 LYS 24 HD3 0.00 0.03 0.03 -0.04 1.68 1.69 1jxfA29 LYS 24 HE2 0.00 0.01 0.02 -0.04 2.99 2.98 1jxfA29 LYS 24 HE3 0.00 0.00 0.04 -0.04 2.99 2.99 1jxfA29 ALA 25 H 0.03 0.21 0.14 -0.55 8.40 8.24 1jxfA29 ALA 25 HA 0.07 0.31 0.85 -0.75 4.34 4.81 1jxfA29 ALA 25 HB3 0.03 0.01 0.15 -0.04 1.41 1.55 1jxfA29 GLY 26 H 0.07 0.62 0.17 -0.55 8.43 8.74 1jxfA29 GLY 26 HA2 0.03 -0.08 0.24 -0.51 4.01 3.69 1jxfA29 GLY 26 HA3 0.02 0.14 0.67 -0.51 4.01 4.33 1jxfA29 GLU 27 H 0.03 0.09 -0.13 -0.55 8.60 8.05 1jxfA29 GLU 27 HA -0.04 0.15 0.50 -0.75 4.29 4.14 1jxfA29 GLU 27 HB2 -0.02 -0.08 0.09 -0.04 2.09 2.05 1jxfA29 GLU 27 HB3 -0.07 0.06 0.08 -0.04 1.99 2.03 1jxfA29 GLU 27 HG2 -0.08 0.01 0.20 -0.04 2.34 2.43 1jxfA29 GLU 27 HG3 -0.07 -0.09 0.19 -0.04 2.34 2.33 1jxfA29 GLU 28 H -0.14 0.10 0.23 -0.55 8.60 8.25 1jxfA29 GLU 28 HA -0.26 0.12 1.15 -0.75 4.29 4.54 1jxfA29 GLU 28 HB2 -0.12 -0.07 0.10 -0.04 2.09 1.95 1jxfA29 GLU 28 HB3 -0.16 -0.02 0.19 -0.04 1.99 1.95 1jxfA29 GLU 28 HG2 -0.04 -0.02 -0.06 -0.04 2.34 2.18 1jxfA29 GLU 28 HG3 -0.05 0.06 -0.05 -0.04 2.34 2.26 1jxfA29 VAL 29 H -0.43 0.45 0.26 -0.55 8.24 7.97 1jxfA29 VAL 29 HA -0.57 0.21 0.87 -0.75 4.13 3.89 1jxfA29 VAL 29 HB -1.28 -0.04 -0.05 -0.04 2.12 0.71 1jxfA29 VAL 29 HG13 -1.48 0.00 -0.37 -0.04 0.97 -0.92 1jxfA29 VAL 29 HG23 -1.35 0.01 -0.24 -0.04 0.95 -0.67 1jxfA29 LYS 30 H -0.35 0.77 0.26 -0.55 8.42 8.54 1jxfA29 LYS 30 HA -0.14 0.19 0.99 -0.75 4.32 4.60 1jxfA29 LYS 30 HB2 -0.12 -0.11 0.09 -0.04 1.87 1.69 1jxfA29 LYS 30 HB3 -0.14 0.01 0.19 -0.04 1.79 1.81 1jxfA29 LYS 30 HG2 -0.05 0.00 -0.05 -0.04 1.46 1.32 1jxfA29 LYS 30 HG3 -0.02 0.18 0.14 -0.04 1.46 1.72 1jxfA29 LYS 30 HD2 -0.01 -0.02 -0.02 -0.04 1.69 1.60 1jxfA29 LYS 30 HD3 -0.05 -0.07 0.00 -0.04 1.68 1.53 1jxfA29 LYS 30 HE2 -0.03 -0.00 -0.01 -0.04 2.99 2.91 1jxfA29 LYS 30 HE3 -0.01 0.03 -0.01 -0.04 2.99 2.96 1jxfA29 TRP 31 H 0.15 0.67 0.37 -0.55 7.97 8.61 1jxfA29 TRP 31 HA -0.08 0.26 0.81 -0.75 4.62 4.86 1jxfA29 TRP 31 HB2 -0.11 -0.05 0.04 -0.04 3.23 3.07 1jxfA29 TRP 31 HB3 -0.13 -0.05 -0.03 -0.04 3.23 2.97 1jxfA29 TRP 31 HD1 -0.02 -0.04 -0.41 -0.04 7.22 6.70 1jxfA29 TRP 31 HE1 -0.37 0.00 -0.26 -0.04 10.20 9.53 1jxfA29 TRP 31 HE3 -0.12 -0.05 -0.36 -0.04 7.59 7.01 1jxfA29 TRP 31 HZ2 -0.78 -0.04 -0.21 -0.04 7.44 6.36 1jxfA29 TRP 31 HZ3 0.33 0.11 -0.27 -0.04 7.13 7.25 1jxfA29 TRP 31 HH2 0.37 0.00 -0.17 -0.04 7.19 7.35 1jxfA29 VAL 32 H 0.18 0.18 0.26 -0.55 8.24 8.31 1jxfA29 VAL 32 HA -0.03 0.09 0.78 -0.75 4.13 4.22 1jxfA29 VAL 32 HB 0.02 0.05 0.01 -0.04 2.12 2.16 1jxfA29 VAL 32 HG13 -0.01 0.01 -0.17 -0.04 0.97 0.76 1jxfA29 VAL 32 HG23 -0.02 0.03 -0.09 -0.04 0.95 0.84 1jxfA29 ASN 33 H -0.09 0.23 0.10 -0.55 8.53 8.23 1jxfA29 ASN 33 HA -0.09 0.01 0.50 -0.75 4.76 4.43 1jxfA29 ASN 33 HB2 -0.16 0.26 0.21 -0.04 2.88 3.15 1jxfA29 ASN 33 HB3 -0.06 -0.15 0.11 -0.04 2.79 2.65 1jxfA29 ASN 33 HD21 -0.02 0.23 -0.15 -0.04 7.03 7.06 1jxfA29 ASN 33 HD22 0.00 -0.01 -0.54 -0.04 7.74 7.15 1jxfA29 ASN 34 H -0.02 0.20 0.07 -0.55 8.53 8.23 1jxfA29 ASN 34 HA -0.01 0.16 0.80 -0.75 4.76 4.96 1jxfA29 ASN 34 HB2 -0.03 -0.03 -0.25 -0.04 2.88 2.52 1jxfA29 ASN 34 HB3 -0.02 0.02 -0.01 -0.04 2.79 2.75 1jxfA29 ASN 34 HD21 -0.01 -0.04 -0.23 -0.04 7.03 6.71 1jxfA29 ASN 34 HD22 -0.01 -0.17 -0.12 -0.04 7.74 7.40 1jxfA29 LYS 35 H -0.00 0.11 0.10 -0.55 8.42 8.07 1jxfA29 LYS 35 HA -0.01 0.12 0.52 -0.75 4.32 4.20 1jxfA29 LYS 35 HB2 -0.00 -0.10 0.07 -0.04 1.87 1.80 1jxfA29 LYS 35 HB3 -0.01 -0.04 0.13 -0.04 1.79 1.82 1jxfA29 LYS 35 HG2 -0.01 0.02 -0.06 -0.04 1.46 1.37 1jxfA29 LYS 35 HG3 -0.01 -0.02 0.05 -0.04 1.46 1.44 1jxfA29 LYS 35 HD2 -0.01 0.04 0.00 -0.04 1.69 1.68 1jxfA29 LYS 35 HD3 -0.02 -0.02 0.04 -0.04 1.68 1.64 1jxfA29 LYS 35 HE2 -0.02 -0.00 0.02 -0.04 2.99 2.94 1jxfA29 LYS 35 HE3 -0.01 0.02 -0.05 -0.04 2.99 2.90 1jxfA29 LEU 36 H -0.02 0.13 0.13 -0.55 8.37 8.06 1jxfA29 LEU 36 HA -0.05 0.04 0.31 -0.75 4.35 3.90 1jxfA29 LEU 36 HB2 0.25 0.29 0.13 -0.04 1.64 2.27 1jxfA29 LEU 36 HB3 0.03 -0.01 0.16 -0.04 1.64 1.78 1jxfA29 LEU 36 HG 0.00 -0.15 -0.22 -0.04 1.64 1.23 1jxfA29 LEU 36 HD13 -0.03 0.03 -0.08 -0.04 0.93 0.82 1jxfA29 LEU 36 HD23 0.01 -0.05 -0.60 -0.04 0.89 0.22 1jxfA29 SER 37 H -0.06 -0.09 -0.18 -0.55 8.46 7.58 1jxfA29 SER 37 HA -0.19 0.09 0.16 -0.75 4.49 3.80 1jxfA29 SER 37 HB2 -0.09 -0.06 0.07 -0.04 3.95 3.84 1jxfA29 SER 37 HB3 -0.25 0.02 0.09 -0.04 3.93 3.75 1jxfA29 PRO 38 HA -0.24 0.35 0.55 -0.51 4.44 4.60 1jxfA29 PRO 38 HB2 -0.01 -0.04 0.03 -0.04 2.28 2.21 1jxfA29 PRO 38 HB3 -0.89 0.00 0.05 -0.04 2.02 1.14 1jxfA29 PRO 38 HG2 -0.12 0.01 0.06 -0.04 2.03 1.94 1jxfA29 PRO 38 HG3 -0.65 0.00 0.07 -0.04 2.03 1.42 1jxfA29 PRO 38 HD2 -0.20 0.08 0.24 -0.04 3.68 3.76 1jxfA29 PRO 38 HD3 -0.37 0.09 0.30 -0.04 3.65 3.63 1jxfA29 HIS 39 H 0.05 0.18 0.31 -0.55 8.41 8.41 1jxfA29 HIS 39 HA -0.05 0.18 0.96 -0.75 4.63 4.97 1jxfA29 HIS 39 HB2 -0.05 -0.03 0.00 -0.04 3.26 3.14 1jxfA29 HIS 39 HB3 -0.05 -0.01 -0.01 -0.04 3.20 3.09 1jxfA29 HIS 39 HD2 -0.05 0.10 -0.29 -0.04 6.97 6.68 1jxfA29 HIS 39 HE1 0.24 -0.13 0.02 -0.04 7.75 7.84 1jxfA29 ASN 40 H 0.19 0.18 0.23 -0.55 8.53 8.58 1jxfA29 ASN 40 HA 0.17 0.22 0.79 -0.75 4.76 5.19 1jxfA29 ASN 40 HB2 0.07 -0.21 0.08 -0.04 2.88 2.77 1jxfA29 ASN 40 HB3 0.07 0.04 0.06 -0.04 2.79 2.92 1jxfA29 ASN 40 HD21 0.05 -0.13 -0.01 -0.04 7.03 6.90 1jxfA29 ASN 40 HD22 0.06 0.15 0.02 -0.04 7.74 7.94 1jxfA29 ILE 41 H 0.03 0.46 0.12 -0.55 8.25 8.31 1jxfA29 ILE 41 HA -0.05 0.21 0.76 -0.75 4.18 4.34 1jxfA29 ILE 41 HB -0.29 -0.02 0.02 -0.04 1.89 1.56 1jxfA29 ILE 41 HG12 -0.26 0.02 -0.14 -0.04 1.49 1.06 1jxfA29 ILE 41 HG13 -0.12 0.10 -0.70 -0.04 1.21 0.45 1jxfA29 ILE 41 HG23 -1.00 0.01 -0.22 -0.04 0.93 -0.33 1jxfA29 ILE 41 HD13 -1.08 -0.01 -0.22 -0.04 0.88 -0.47 1jxfA29 VAL 42 H -0.07 0.47 0.14 -0.55 8.24 8.23 1jxfA29 VAL 42 HA -0.07 0.07 0.93 -0.75 4.13 4.30 1jxfA29 VAL 42 HB 0.07 0.01 -0.11 -0.04 2.12 2.05 1jxfA29 VAL 42 HG13 0.04 0.02 -0.10 -0.04 0.97 0.89 1jxfA29 VAL 42 HG23 0.18 0.02 -0.08 -0.04 0.95 1.02 1jxfA29 PHE 43 H 0.06 0.17 0.05 -0.55 8.34 8.07 1jxfA29 PHE 43 HA -0.18 0.28 0.82 -0.75 4.62 4.78 1jxfA29 PHE 43 HB2 -0.01 0.00 0.06 -0.04 3.15 3.16 1jxfA29 PHE 43 HB3 0.06 -0.02 -0.00 -0.04 3.06 3.05 1jxfA29 PHE 43 HD2 0.08 0.13 -0.58 -0.04 7.28 6.87 1jxfA29 PHE 43 HE2 0.47 0.05 -0.55 -0.04 7.38 7.31 1jxfA29 PHE 43 HZ 0.33 0.01 -0.20 -0.04 7.32 7.41 1jxfA29 ALA 44 H -0.23 0.44 0.19 -0.55 8.40 8.25 1jxfA29 ALA 44 HA 0.10 0.03 0.52 -0.75 4.34 4.24 1jxfA29 ALA 44 HB3 0.21 0.03 0.01 -0.04 1.41 1.62 1jxfA29 ALA 45 H 0.06 0.11 0.14 -0.55 8.40 8.16 1jxfA29 ALA 45 HA -0.01 0.02 0.27 -0.75 4.34 3.87 1jxfA29 ALA 45 HB3 0.01 0.00 -0.02 -0.04 1.41 1.36 1jxfA29 ASP 46 H -0.04 0.19 0.35 -0.55 8.40 8.35 1jxfA29 ASP 46 HA -0.01 0.18 1.03 -0.75 4.63 5.07 1jxfA29 ASP 46 HB2 0.03 0.01 0.27 -0.04 2.71 2.99 1jxfA29 ASP 46 HB3 0.00 0.00 0.15 -0.04 2.70 2.82 1jxfA29 GLY 47 H -0.06 0.23 -0.03 -0.55 8.43 8.02 1jxfA29 GLY 47 HA2 -0.08 -0.00 0.36 -0.51 4.01 3.78 1jxfA29 GLY 47 HA3 -0.11 0.20 0.76 -0.51 4.01 4.34 1jxfA29 VAL 48 H -0.21 0.04 -0.44 -0.55 8.24 7.08 1jxfA29 VAL 48 HA -0.23 0.23 0.85 -0.75 4.13 4.22 1jxfA29 VAL 48 HB -0.88 0.10 -0.20 -0.04 2.12 1.10 1jxfA29 VAL 48 HG13 -0.32 -0.04 -0.17 -0.04 0.97 0.40 1jxfA29 VAL 48 HG23 -0.54 -0.00 -0.05 -0.04 0.95 0.32 1jxfA29 ASP 49 H -0.10 0.08 0.07 -0.55 8.40 7.91 1jxfA29 ASP 49 HA -0.04 0.21 0.45 -0.75 4.63 4.50 1jxfA29 ASP 49 HB2 -0.00 -0.01 0.09 -0.04 2.71 2.75 1jxfA29 ASP 49 HB3 0.00 -0.19 0.06 -0.04 2.70 2.53 1jxfA29 ALA 50 H -0.00 0.15 0.17 -0.55 8.40 8.18 1jxfA29 ALA 50 HA 0.02 0.17 0.58 -0.75 4.34 4.36 1jxfA29 ALA 50 HB3 0.01 0.04 0.12 -0.04 1.41 1.55 1jxfA29 ASP 51 H 0.01 0.10 0.08 -0.55 8.40 8.04 1jxfA29 ASP 51 HA 0.01 0.15 0.32 -0.75 4.63 4.36 1jxfA29 ASP 51 HB2 0.01 -0.07 0.16 -0.04 2.71 2.77 1jxfA29 ASP 51 HB3 0.01 0.07 -0.04 -0.04 2.70 2.70 1jxfA29 THR 52 H 0.03 0.04 -0.18 -0.55 8.28 7.62 1jxfA29 THR 52 HA 0.02 0.11 0.33 -0.75 4.39 4.09 1jxfA29 THR 52 HB 0.08 -0.10 -0.01 -0.04 4.32 4.25 1jxfA29 THR 52 HG23 0.17 0.03 -0.10 -0.04 1.22 1.28 1jxfA29 ALA 53 H 0.09 0.24 -0.55 -0.55 8.40 7.63 1jxfA29 ALA 53 HA 0.13 -0.04 0.30 -0.75 4.34 3.97 1jxfA29 ALA 53 HB3 0.08 0.07 0.02 -0.04 1.41 1.54 1jxfA29 ALA 54 H 0.04 0.58 -0.21 -0.55 8.40 8.26 1jxfA29 ALA 54 HA 0.03 -0.03 0.55 -0.75 4.34 4.14 1jxfA29 ALA 54 HB3 0.01 -0.02 0.13 -0.04 1.41 1.49 1jxfA29 LYS 55 H -0.00 0.47 -0.71 -0.55 8.42 7.62 1jxfA29 LYS 55 HA -0.03 0.08 0.66 -0.75 4.32 4.27 1jxfA29 LYS 55 HB2 -0.01 -0.13 0.13 -0.04 1.87 1.82 1jxfA29 LYS 55 HB3 -0.03 0.02 0.22 -0.04 1.79 1.95 1jxfA29 LYS 55 HG2 -0.01 0.01 0.04 -0.04 1.46 1.46 1jxfA29 LYS 55 HG3 -0.01 -0.03 0.03 -0.04 1.46 1.41 1jxfA29 LYS 55 HD2 -0.01 0.00 0.03 -0.04 1.69 1.68 1jxfA29 LYS 55 HD3 0.00 -0.01 0.00 -0.04 1.68 1.63 1jxfA29 LYS 55 HE2 0.00 0.01 -0.02 -0.04 2.99 2.95 1jxfA29 LYS 55 HE3 0.00 -0.01 -0.06 -0.04 2.99 2.89 1jxfA29 LEU 56 H -0.05 0.30 0.09 -0.55 8.37 8.16 1jxfA29 LEU 56 HA 0.10 0.11 0.77 -0.75 4.35 4.58 1jxfA29 LEU 56 HB2 0.51 -0.02 0.01 -0.04 1.64 2.10 1jxfA29 LEU 56 HB3 0.18 -0.16 0.05 -0.04 1.64 1.68 1jxfA29 LEU 56 HG -0.90 -0.07 -0.10 -0.04 1.64 0.53 1jxfA29 LEU 56 HD13 -0.30 -0.00 0.01 -0.04 0.93 0.60 1jxfA29 LEU 56 HD23 -0.41 0.00 0.01 -0.04 0.89 0.46 1jxfA29 SER 57 H 0.03 0.03 -0.55 -0.55 8.46 7.43 1jxfA29 SER 57 HA 0.14 0.01 0.39 -0.75 4.49 4.29 1jxfA29 SER 57 HB2 0.03 -0.30 0.18 -0.04 3.95 3.82 1jxfA29 SER 57 HB3 0.13 0.36 0.24 -0.04 3.93 4.62 1jxfA29 HIS 58 H -0.09 0.54 0.28 -0.55 8.41 8.60 1jxfA29 HIS 58 HA -0.24 0.13 0.77 -0.75 4.63 4.54 1jxfA29 HIS 58 HB2 -0.35 -0.01 0.16 -0.04 3.26 3.02 1jxfA29 HIS 58 HB3 -0.86 -0.13 0.06 -0.04 3.20 2.22 1jxfA29 HIS 58 HD2 -0.29 0.00 -0.23 -0.04 6.97 6.41 1jxfA29 HIS 58 HE1 0.10 -0.08 0.21 -0.04 7.75 7.93 1jxfA29 LYS 59 H -0.12 0.24 -0.00 -0.55 8.42 7.98 1jxfA29 LYS 59 HA -0.02 0.14 0.77 -0.75 4.32 4.46 1jxfA29 LYS 59 HB2 -0.04 0.01 0.12 -0.04 1.87 1.92 1jxfA29 LYS 59 HB3 -0.02 0.03 0.24 -0.04 1.79 2.00 1jxfA29 LYS 59 HG2 0.01 0.02 0.02 -0.04 1.46 1.48 1jxfA29 LYS 59 HG3 -0.00 -0.06 -0.07 -0.04 1.46 1.28 1jxfA29 LYS 59 HD2 -0.00 0.01 0.03 -0.04 1.69 1.69 1jxfA29 LYS 59 HD3 0.02 0.01 0.01 -0.04 1.68 1.68 1jxfA29 LYS 59 HE2 0.03 -0.04 -0.04 -0.04 2.99 2.90 1jxfA29 LYS 59 HE3 0.01 0.01 -0.01 -0.04 2.99 2.97 1jxfA29 GLY 60 H -0.12 0.14 -0.61 -0.55 8.43 7.29 1jxfA29 GLY 60 HA2 -0.01 0.20 0.77 -0.51 4.01 4.45 1jxfA29 GLY 60 HA3 -0.08 -0.01 0.33 -0.51 4.01 3.74 1jxfA29 LEU 61 H 0.25 0.25 0.21 -0.55 8.37 8.53 1jxfA29 LEU 61 HA 0.22 0.26 0.67 -0.75 4.35 4.75 1jxfA29 LEU 61 HB2 0.07 -0.04 -0.09 -0.04 1.64 1.54 1jxfA29 LEU 61 HB3 0.32 -0.07 0.00 -0.04 1.64 1.86 1jxfA29 LEU 61 HG 0.11 0.26 -0.20 -0.04 1.64 1.77 1jxfA29 LEU 61 HD13 0.04 -0.01 -0.07 -0.04 0.93 0.85 1jxfA29 LEU 61 HD23 0.27 -0.03 0.01 -0.04 0.89 1.09 1jxfA29 ALA 62 H 0.31 0.17 0.14 -0.55 8.40 8.47 1jxfA29 ALA 62 HA 0.14 0.10 0.84 -0.75 4.34 4.67 1jxfA29 ALA 62 HB3 -0.00 0.07 0.05 -0.04 1.41 1.49 1jxfA29 PHE 63 H 0.30 0.04 0.13 -0.55 8.34 8.26 1jxfA29 PHE 63 HA -0.00 0.23 0.98 -0.75 4.62 5.07 1jxfA29 PHE 63 HB2 0.01 -0.06 0.11 -0.04 3.15 3.18 1jxfA29 PHE 63 HB3 0.00 0.05 -0.03 -0.04 3.06 3.04 1jxfA29 PHE 63 HD2 0.01 -0.14 -0.28 -0.04 7.28 6.84 1jxfA29 PHE 63 HE2 0.01 0.00 -0.03 -0.04 7.38 7.32 1jxfA29 PHE 63 HZ -0.00 0.03 -0.02 -0.04 7.32 7.30 1jxfA29 ALA 64 H 0.15 -0.01 0.17 -0.55 8.40 8.17 1jxfA29 ALA 64 HA 0.06 0.15 0.61 -0.75 4.34 4.40 1jxfA29 ALA 64 HB3 0.05 0.02 0.06 -0.04 1.41 1.50 1jxfA29 ALA 65 H 0.02 0.18 0.12 -0.55 8.40 8.17 1jxfA29 ALA 65 HA -0.01 0.12 0.47 -0.75 4.34 4.17 1jxfA29 ALA 65 HB3 -0.00 0.02 0.10 -0.04 1.41 1.49 1jxfA29 GLY 66 H -0.02 0.27 0.24 -0.55 8.43 8.37 1jxfA29 GLY 66 HA2 -0.01 0.06 0.32 -0.51 4.01 3.86 1jxfA29 GLY 66 HA3 -0.00 0.07 0.40 -0.51 4.01 3.97 1jxfA29 GLU 67 H -0.02 0.23 0.13 -0.55 8.60 8.40 1jxfA29 GLU 67 HA -0.01 0.10 0.61 -0.75 4.29 4.24 1jxfA29 GLU 67 HB2 -0.01 -0.02 0.24 -0.04 2.09 2.26 1jxfA29 GLU 67 HB3 0.00 0.09 0.08 -0.04 1.99 2.12 1jxfA29 GLU 67 HG2 0.02 -0.05 -0.01 -0.04 2.34 2.26 1jxfA29 GLU 67 HG3 0.04 -0.06 0.07 -0.04 2.34 2.35 1jxfA29 SER 68 H -0.03 0.21 0.28 -0.55 8.46 8.38 1jxfA29 SER 68 HA -0.35 0.10 0.81 -0.75 4.49 4.29 1jxfA29 SER 68 HB2 -0.06 0.06 0.15 -0.04 3.95 4.05 1jxfA29 SER 68 HB3 -0.04 -0.01 0.03 -0.04 3.93 3.87 1jxfA29 PHE 69 H 0.01 0.14 0.11 -0.55 8.34 8.04 1jxfA29 PHE 69 HA -0.03 0.22 0.98 -0.75 4.62 5.03 1jxfA29 PHE 69 HB2 -0.27 -0.05 -0.03 -0.04 3.15 2.76 1jxfA29 PHE 69 HB3 -1.43 0.12 0.05 -0.04 3.06 1.76 1jxfA29 PHE 69 HD2 -0.24 0.14 -0.16 -0.04 7.28 6.98 1jxfA29 PHE 69 HE2 -0.03 -0.01 -0.12 -0.04 7.38 7.18 1jxfA29 PHE 69 HZ 0.02 0.18 -0.00 -0.04 7.32 7.47 1jxfA29 THR 70 H 0.33 0.28 0.23 -0.55 8.28 8.58 1jxfA29 THR 70 HA 0.14 0.30 0.96 -0.75 4.39 5.03 1jxfA29 THR 70 HB 0.14 0.01 0.00 -0.04 4.32 4.43 1jxfA29 THR 70 HG23 -0.00 -0.03 -0.01 -0.04 1.22 1.14 1jxfA29 SER 71 H -0.02 0.18 0.27 -0.55 8.46 8.35 1jxfA29 SER 71 HA 0.24 0.26 0.85 -0.75 4.49 5.08 1jxfA29 SER 71 HB2 0.44 -0.08 -0.01 -0.04 3.95 4.26 1jxfA29 SER 71 HB3 0.78 0.37 0.06 -0.04 3.93 5.10 1jxfA29 THR 72 H 0.11 0.25 0.11 -0.55 8.28 8.20 1jxfA29 THR 72 HA -0.01 0.19 1.00 -0.75 4.39 4.81 1jxfA29 THR 72 HB 0.04 -0.02 0.11 -0.04 4.32 4.40 1jxfA29 THR 72 HG23 0.02 0.02 -0.12 -0.04 1.22 1.10 1jxfA29 PHE 73 H 0.09 0.78 0.17 -0.55 8.34 8.82 1jxfA29 PHE 73 HA -0.15 0.12 0.70 -0.75 4.62 4.54 1jxfA29 PHE 73 HB2 -0.06 0.11 0.01 -0.04 3.15 3.17 1jxfA29 PHE 73 HB3 -0.03 0.01 0.06 -0.04 3.06 3.06 1jxfA29 PHE 73 HD2 -0.10 -0.05 -0.54 -0.04 7.28 6.56 1jxfA29 PHE 73 HE2 0.06 0.02 -0.19 -0.04 7.38 7.23 1jxfA29 PHE 73 HZ 0.15 0.03 -0.19 -0.04 7.32 7.27 1jxfA29 THR 74 H 0.06 0.24 -0.28 -0.55 8.28 7.75 1jxfA29 THR 74 HA 0.05 0.07 0.50 -0.75 4.39 4.26 1jxfA29 THR 74 HB 0.03 0.01 -0.03 -0.04 4.32 4.29 1jxfA29 THR 74 HG23 0.03 -0.03 -0.15 -0.04 1.22 1.02 1jxfA29 GLU 75 H 0.05 0.03 0.01 -0.55 8.60 8.14 1jxfA29 GLU 75 HA 0.04 0.17 0.39 -0.75 4.29 4.13 1jxfA29 GLU 75 HB2 0.05 -0.01 0.06 -0.04 2.09 2.14 1jxfA29 GLU 75 HB3 0.15 -0.06 0.04 -0.04 1.99 2.08 1jxfA29 GLU 75 HG2 0.03 -0.13 -0.15 -0.04 2.34 2.06 1jxfA29 GLU 75 HG3 0.01 0.19 -0.36 -0.04 2.34 2.14 1jxfA29 PRO 76 HA 0.03 0.01 0.38 -0.51 4.44 4.35 1jxfA29 PRO 76 HB2 -0.00 0.06 0.07 -0.04 2.28 2.37 1jxfA29 PRO 76 HB3 0.01 -0.03 -0.01 -0.04 2.02 1.95 1jxfA29 PRO 76 HG2 -0.00 0.00 0.13 -0.04 2.03 2.13 1jxfA29 PRO 76 HG3 0.01 0.06 0.11 -0.04 2.03 2.17 1jxfA29 PRO 76 HD2 0.01 0.01 0.16 -0.04 3.68 3.82 1jxfA29 PRO 76 HD3 0.02 0.27 0.28 -0.04 3.65 4.18 1jxfA29 GLY 77 H -0.01 0.15 0.16 -0.55 8.43 8.18 1jxfA29 GLY 77 HA2 -0.12 0.19 0.56 -0.51 4.01 4.13 1jxfA29 GLY 77 HA3 -0.27 -0.08 0.22 -0.51 4.01 3.37 1jxfA29 THR 78 H -0.45 0.17 -0.07 -0.55 8.28 7.38 1jxfA29 THR 78 HA -0.13 0.18 0.89 -0.75 4.39 4.57 1jxfA29 THR 78 HB -0.14 -0.04 0.13 -0.04 4.32 4.23 1jxfA29 THR 78 HG23 -0.04 0.06 -0.02 -0.04 1.22 1.18 1jxfA29 TYR 79 H -0.01 0.28 0.06 -0.55 8.29 8.06 1jxfA29 TYR 79 HA -0.20 0.14 0.92 -0.75 4.56 4.66 1jxfA29 TYR 79 HB2 -0.70 -0.03 -0.00 -0.04 3.06 2.29 1jxfA29 TYR 79 HB3 -1.97 0.02 -0.11 -0.04 2.98 0.88 1jxfA29 TYR 79 HD2 -0.55 0.03 -0.16 -0.04 7.15 6.42 1jxfA29 TYR 79 HE2 -0.24 0.06 -0.23 -0.04 6.85 6.39 1jxfA29 THR 80 H 0.24 0.25 0.16 -0.55 8.28 8.39 1jxfA29 THR 80 HA 0.25 0.17 1.08 -0.75 4.39 5.14 1jxfA29 THR 80 HB 0.09 0.01 0.21 -0.04 4.32 4.59 1jxfA29 THR 80 HG23 0.02 0.01 -0.04 -0.04 1.22 1.17 1jxfA29 TYR 81 H -0.07 0.21 0.04 -0.55 8.29 7.93 1jxfA29 TYR 81 HA -0.70 0.38 1.06 -0.75 4.56 4.54 1jxfA29 TYR 81 HB2 -0.88 0.01 -0.20 -0.04 3.06 1.95 1jxfA29 TYR 81 HB3 -2.53 -0.04 -0.22 -0.04 2.98 0.15 1jxfA29 TYR 81 HD2 -0.09 0.01 -0.22 -0.04 7.15 6.81 1jxfA29 TYR 81 HE2 0.24 0.01 -0.23 -0.04 6.85 6.82 1jxfA29 TYR 82 H -0.78 0.45 0.30 -0.55 8.29 7.71 1jxfA29 TYR 82 HA -0.51 0.14 0.93 -0.75 4.56 4.37 1jxfA29 TYR 82 HB2 0.03 -0.02 0.19 -0.04 3.06 3.21 1jxfA29 TYR 82 HB3 -0.13 0.00 0.02 -0.04 2.98 2.83 1jxfA29 TYR 82 HD2 -0.01 -0.02 -0.35 -0.04 7.15 6.74 1jxfA29 TYR 82 HE2 0.02 -0.03 -0.07 -0.04 6.85 6.74 1jxfA29 CYS 83 H 0.47 0.24 0.13 -0.55 8.50 8.80 1jxfA29 CYS 83 HA 0.31 0.19 0.59 -0.75 4.58 4.92 1jxfA29 CYS 83 HB2 0.38 0.10 0.09 -0.04 2.97 3.49 1jxfA29 CYS 83 HB3 0.20 -0.17 -0.14 -0.04 2.97 2.82 1jxfA29 GLU 84 H 0.10 0.11 0.11 -0.55 8.60 8.38 1jxfA29 GLU 84 HA 0.11 0.09 0.35 -0.75 4.29 4.08 1jxfA29 GLU 84 HB2 0.05 -0.06 0.12 -0.04 2.09 2.16 1jxfA29 GLU 84 HB3 0.01 0.07 -0.01 -0.04 1.99 2.02 1jxfA29 GLU 84 HG2 0.09 0.01 0.02 -0.04 2.34 2.42 1jxfA29 GLU 84 HG3 0.08 -0.03 -0.02 -0.04 2.34 2.33 1jxfA29 PRO 85 HA -0.05 0.17 0.55 -0.51 4.44 4.59 1jxfA29 PRO 85 HB2 -0.22 0.08 -0.03 -0.04 2.28 2.07 1jxfA29 PRO 85 HB3 -0.11 0.05 0.07 -0.04 2.02 1.99 1jxfA29 PRO 85 HG2 -0.92 0.10 0.08 -0.04 2.03 1.25 1jxfA29 PRO 85 HG3 -0.24 0.10 0.04 -0.04 2.03 1.89 1jxfA29 PRO 85 HD2 -0.20 -0.08 0.09 -0.04 3.68 3.45 1jxfA29 PRO 85 HD3 -0.08 0.11 0.16 -0.04 3.65 3.79 1jxfA29 HIS 86 H -0.34 0.05 -0.25 -0.55 8.41 7.32 1jxfA29 HIS 86 HA 0.02 0.26 0.69 -0.75 4.63 4.84 1jxfA29 HIS 86 HB2 0.10 -0.05 0.19 -0.04 3.26 3.47 1jxfA29 HIS 86 HB3 0.04 0.00 0.16 -0.04 3.20 3.37 1jxfA29 HIS 86 HD2 -0.02 0.07 -0.24 -0.04 6.97 6.74 1jxfA29 HIS 86 HE1 -0.51 0.27 0.09 -0.04 7.75 7.55 1jxfA29 ARG 87 H 0.00 0.28 -0.95 -0.55 8.46 7.24 1jxfA29 ARG 87 HA -0.05 -0.06 0.52 -0.75 4.34 4.00 1jxfA29 ARG 87 HB2 -0.13 0.25 0.18 -0.04 1.90 2.15 1jxfA29 ARG 87 HB3 -0.15 -0.03 0.15 -0.04 1.80 1.71 1jxfA29 ARG 87 HG2 -1.11 -0.10 -0.02 -0.04 1.67 0.40 1jxfA29 ARG 87 HG3 -0.80 -0.05 -0.03 -0.04 1.67 0.74 1jxfA29 ARG 87 HD2 -0.30 0.02 -0.41 -0.04 3.22 2.48 1jxfA29 ARG 87 HD3 -0.63 -0.05 -0.10 -0.04 3.22 2.40 1jxfA29 GLY 88 H 0.01 0.16 0.32 -0.55 8.43 8.38 1jxfA29 GLY 88 HA2 -0.00 -0.02 0.27 -0.51 4.01 3.75 1jxfA29 GLY 88 HA3 -0.04 0.15 0.54 -0.51 4.01 4.15 1jxfA29 ALA 89 H 0.08 0.45 -0.12 -0.55 8.40 8.26 1jxfA29 ALA 89 HA 0.03 0.16 0.46 -0.75 4.34 4.24 1jxfA29 ALA 89 HB3 0.08 0.03 0.07 -0.04 1.41 1.55 1jxfA29 GLY 90 H 0.07 0.01 -0.15 -0.55 8.43 7.81 1jxfA29 GLY 90 HA2 0.04 0.06 0.23 -0.51 4.01 3.83 1jxfA29 GLY 90 HA3 0.03 0.18 0.64 -0.51 4.01 4.35 1jxfA29 MET 91 H 0.12 0.12 0.13 -0.55 8.47 8.28 1jxfA29 MET 91 HA 0.16 0.22 1.04 -0.75 4.52 5.19 1jxfA29 MET 91 HB2 0.14 -0.20 0.13 -0.04 2.15 2.18 1jxfA29 MET 91 HB3 0.07 0.15 0.13 -0.04 2.03 2.34 1jxfA29 MET 91 HG2 0.21 -0.04 0.25 -0.04 2.63 3.01 1jxfA29 MET 91 HG3 0.29 -0.04 -0.09 -0.04 2.56 2.68 1jxfA29 MET 91 HE3 -0.73 -0.07 -0.40 -0.04 2.10 0.86 1jxfA29 VAL 92 H 0.16 0.35 0.30 -0.55 8.24 8.50 1jxfA29 VAL 92 HA -0.24 0.07 0.83 -0.75 4.13 4.04 1jxfA29 VAL 92 HB -0.01 0.03 -0.06 -0.04 2.12 2.04 1jxfA29 VAL 92 HG13 -0.12 0.03 -0.05 -0.04 0.97 0.79 1jxfA29 VAL 92 HG23 0.09 -0.05 -0.24 -0.04 0.95 0.71 1jxfA29 GLY 93 H -0.88 0.44 0.30 -0.55 8.43 7.74 1jxfA29 GLY 93 HA2 -0.41 0.31 1.04 -0.51 4.01 4.44 1jxfA29 GLY 93 HA3 -1.92 -0.01 0.34 -0.51 4.01 1.91 1jxfA29 LYS 94 H -0.02 0.54 0.26 -0.55 8.42 8.65 1jxfA29 LYS 94 HA 0.06 0.13 1.05 -0.75 4.32 4.81 1jxfA29 LYS 94 HB2 -0.01 -0.03 -0.14 -0.04 1.87 1.65 1jxfA29 LYS 94 HB3 0.04 -0.02 0.17 -0.04 1.79 1.93 1jxfA29 LYS 94 HG2 0.05 0.09 -0.12 -0.04 1.46 1.44 1jxfA29 LYS 94 HG3 0.03 0.00 0.03 -0.04 1.46 1.48 1jxfA29 LYS 94 HD2 0.01 -0.03 -0.05 -0.04 1.69 1.58 1jxfA29 LYS 94 HD3 0.02 -0.03 -0.05 -0.04 1.68 1.59 1jxfA29 LYS 94 HE2 0.01 -0.03 -0.05 -0.04 2.99 2.88 1jxfA29 LYS 94 HE3 0.01 0.05 -0.06 -0.04 2.99 2.95 1jxfA29 VAL 95 H 0.38 0.63 0.35 -0.55 8.24 9.05 1jxfA29 VAL 95 HA 0.29 0.21 0.87 -0.75 4.13 4.75 1jxfA29 VAL 95 HB 0.47 0.07 0.10 -0.04 2.12 2.72 1jxfA29 VAL 95 HG13 -0.38 -0.04 -0.21 -0.04 0.97 0.29 1jxfA29 VAL 95 HG23 0.70 -0.01 -0.12 -0.04 0.95 1.48 1jxfA29 VAL 96 H 0.14 0.41 0.28 -0.55 8.24 8.52 1jxfA29 VAL 96 HA 0.02 0.15 0.91 -0.75 4.13 4.45 1jxfA29 VAL 96 HB 0.06 -0.00 0.05 -0.04 2.12 2.19 1jxfA29 VAL 96 HG13 0.02 0.02 -0.13 -0.04 0.97 0.84 1jxfA29 VAL 96 HG23 0.03 0.04 -0.10 -0.04 0.95 0.88 1jxfA29 VAL 97 H 0.00 0.37 0.19 -0.55 8.24 8.25 1jxfA29 VAL 97 HA 0.09 0.23 0.82 -0.75 4.13 4.52 1jxfA29 VAL 97 HB 0.04 -0.17 0.08 -0.04 2.12 2.03 1jxfA29 VAL 97 HG13 0.09 0.03 -0.25 -0.04 0.97 0.79 1jxfA29 VAL 97 HG23 -0.08 -0.02 -0.16 -0.04 0.95 0.64 1jxfA29 ASP 98 H 0.05 0.30 -0.02 -0.55 8.40 8.18 1jxfA29 ASP 98 HA 0.02 0.28 0.78 -0.75 4.63 4.95 1jxfA29 ASP 98 HB2 0.03 0.12 -0.07 -0.04 2.71 2.75 1jxfA29 ASP 98 HB3 0.02 -0.05 0.05 -0.04 2.70 2.68