============================================================================= 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 8.586 4.500 -4.254 -99.200 -91.000 TRP 31 1.040 0.781 -0.981 0.852 -99.200 -91.000 TRP6 31 1.020 0.395 -3.297 0.880 -99.200 -91.000 HIS 39 0.900 -1.464 7.808 -3.922 -99.200 -91.000 PHE 43 1.000 -0.130 -5.294 -3.507 -99.200 -91.000 HIS 58 0.900 -4.038 -3.678 -0.952 -99.200 -91.000 PHE 63 1.000 -11.853 9.155 -5.077 -99.200 -91.000 PHE 69 1.000 -7.319 0.535 0.014 -99.200 -91.000 PHE 73 1.000 1.776 -10.018 0.695 -99.200 -91.000 TYR 79 0.840 3.339 -11.484 -2.649 -99.200 -91.000 TYR 81 0.840 2.917 -1.672 -3.478 -99.200 -91.000 TYR 82 0.840 2.237 -2.375 -11.677 -99.200 -91.000 HIS 86 0.900 0.587 7.663 -8.534 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1j5cA13 ALA 1 H -0.01 0.00 0.05 -0.55 8.40 7.90 1j5cA13 ALA 1 HA -0.01 -0.06 0.26 -0.75 4.34 3.77 1j5cA13 ALA 1 HB3 -0.01 -0.02 0.09 -0.04 1.41 1.43 1j5cA13 ASN 2 H -0.03 0.23 0.19 -0.55 8.53 8.38 1j5cA13 ASN 2 HA -0.02 0.13 0.87 -0.75 4.76 4.98 1j5cA13 ASN 2 HB2 -0.06 0.20 0.11 -0.04 2.88 3.09 1j5cA13 ASN 2 HB3 -0.03 -0.02 -0.09 -0.04 2.79 2.61 1j5cA13 ASN 2 HD21 -0.06 0.01 -0.15 -0.04 7.03 6.79 1j5cA13 ASN 2 HD22 -0.11 -0.05 -0.33 -0.04 7.74 7.21 1j5cA13 ALA 3 H -0.08 0.53 0.33 -0.55 8.40 8.62 1j5cA13 ALA 3 HA -0.08 0.18 1.06 -0.75 4.34 4.75 1j5cA13 ALA 3 HB3 -0.08 0.04 -0.01 -0.04 1.41 1.32 1j5cA13 THR 4 H -0.12 0.22 0.18 -0.55 8.28 8.01 1j5cA13 THR 4 HA -0.42 0.16 1.01 -0.75 4.39 4.40 1j5cA13 THR 4 HB -0.14 -0.14 0.03 -0.04 4.32 4.03 1j5cA13 THR 4 HG23 -0.07 -0.00 -0.01 -0.04 1.22 1.11 1j5cA13 VAL 5 H -0.26 0.44 0.26 -0.55 8.24 8.13 1j5cA13 VAL 5 HA 0.00 0.16 0.76 -0.75 4.13 4.30 1j5cA13 VAL 5 HB 0.07 -0.05 -0.13 -0.04 2.12 1.96 1j5cA13 VAL 5 HG13 0.26 0.01 -0.47 -0.04 0.97 0.72 1j5cA13 VAL 5 HG23 0.05 0.03 -0.47 -0.04 0.95 0.52 1j5cA13 LYS 6 H 0.06 0.33 0.17 -0.55 8.42 8.42 1j5cA13 LYS 6 HA 0.07 0.06 0.58 -0.75 4.32 4.28 1j5cA13 LYS 6 HB2 0.06 0.11 0.00 -0.04 1.87 2.00 1j5cA13 LYS 6 HB3 0.04 -0.06 0.09 -0.04 1.79 1.81 1j5cA13 LYS 6 HG2 0.04 0.17 0.27 -0.04 1.46 1.90 1j5cA13 LYS 6 HG3 0.07 -0.14 0.33 -0.04 1.46 1.68 1j5cA13 LYS 6 HD2 0.03 -0.13 0.05 -0.04 1.69 1.59 1j5cA13 LYS 6 HD3 0.04 0.08 0.03 -0.04 1.68 1.79 1j5cA13 LYS 6 HE2 0.02 0.01 0.03 -0.04 2.99 3.00 1j5cA13 LYS 6 HE3 0.01 -0.01 0.02 -0.04 2.99 2.97 1j5cA13 MET 7 H 0.12 0.58 0.33 -0.55 8.47 8.95 1j5cA13 MET 7 HA 0.12 0.06 0.48 -0.75 4.52 4.43 1j5cA13 MET 7 HB2 0.11 0.22 0.07 -0.04 2.15 2.51 1j5cA13 MET 7 HB3 -0.02 -0.08 0.28 -0.04 2.03 2.17 1j5cA13 MET 7 HG2 -0.13 0.05 -0.03 -0.04 2.63 2.48 1j5cA13 MET 7 HG3 0.12 -0.02 -0.10 -0.04 2.56 2.52 1j5cA13 MET 7 HE3 0.15 -0.03 -0.28 -0.04 2.10 1.90 1j5cA13 GLY 8 H 0.14 0.65 0.39 -0.55 8.43 9.06 1j5cA13 GLY 8 HA2 0.15 -0.16 0.46 -0.51 4.01 3.95 1j5cA13 GLY 8 HA3 0.17 0.21 0.95 -0.51 4.01 4.83 1j5cA13 SER 9 H 0.08 0.52 0.15 -0.55 8.46 8.66 1j5cA13 SER 9 HA 0.04 0.17 0.58 -0.75 4.49 4.52 1j5cA13 SER 9 HB2 0.04 0.11 -0.03 -0.04 3.95 4.02 1j5cA13 SER 9 HB3 0.03 -0.16 -0.03 -0.04 3.93 3.73 1j5cA13 ASP 10 H 0.02 0.09 0.09 -0.55 8.40 8.05 1j5cA13 ASP 10 HA 0.03 0.08 0.29 -0.75 4.63 4.27 1j5cA13 ASP 10 HB2 0.01 -0.04 0.13 -0.04 2.71 2.78 1j5cA13 ASP 10 HB3 0.01 -0.03 0.01 -0.04 2.70 2.65 1j5cA13 SER 11 H 0.02 -0.13 -0.57 -0.55 8.46 7.23 1j5cA13 SER 11 HA 0.03 0.13 0.23 -0.75 4.49 4.13 1j5cA13 SER 11 HB2 0.02 -0.09 -0.38 -0.04 3.95 3.46 1j5cA13 SER 11 HB3 0.01 -0.07 0.11 -0.04 3.93 3.94 1j5cA13 GLY 12 H 0.02 0.31 -0.09 -0.55 8.43 8.12 1j5cA13 GLY 12 HA2 0.00 0.05 0.36 -0.51 4.01 3.91 1j5cA13 GLY 12 HA3 0.01 0.09 0.61 -0.51 4.01 4.21 1j5cA13 ALA 13 H 0.02 0.01 0.02 -0.55 8.40 7.90 1j5cA13 ALA 13 HA 0.01 0.20 0.57 -0.75 4.34 4.36 1j5cA13 ALA 13 HB3 0.01 -0.00 0.05 -0.04 1.41 1.43 1j5cA13 LEU 14 H 0.03 0.19 0.10 -0.55 8.37 8.14 1j5cA13 LEU 14 HA 0.10 0.11 1.04 -0.75 4.35 4.84 1j5cA13 LEU 14 HB2 -0.03 -0.02 0.02 -0.04 1.64 1.58 1j5cA13 LEU 14 HB3 -0.01 0.03 0.26 -0.04 1.64 1.87 1j5cA13 LEU 14 HG 0.18 0.01 0.06 -0.04 1.64 1.85 1j5cA13 LEU 14 HD13 -0.31 0.02 0.06 -0.04 0.93 0.66 1j5cA13 LEU 14 HD23 0.01 0.02 -0.07 -0.04 0.89 0.81 1j5cA13 VAL 15 H 0.10 0.07 -0.01 -0.55 8.24 7.85 1j5cA13 VAL 15 HA 0.18 0.29 0.96 -0.75 4.13 4.80 1j5cA13 VAL 15 HB -0.08 -0.01 -0.01 -0.04 2.12 1.98 1j5cA13 VAL 15 HG13 0.01 -0.04 -0.27 -0.04 0.97 0.63 1j5cA13 VAL 15 HG23 0.02 0.00 -0.25 -0.04 0.95 0.68 1j5cA13 PHE 16 H -0.31 0.15 0.07 -0.55 8.34 7.69 1j5cA13 PHE 16 HA 0.07 0.39 1.01 -0.75 4.62 5.33 1j5cA13 PHE 16 HB2 0.09 0.09 -0.08 -0.04 3.15 3.21 1j5cA13 PHE 16 HB3 0.07 0.11 -0.10 -0.04 3.06 3.10 1j5cA13 PHE 16 HD2 0.02 0.12 0.06 -0.04 7.28 7.44 1j5cA13 PHE 16 HE2 -0.01 0.06 -0.04 -0.04 7.38 7.36 1j5cA13 PHE 16 HZ -0.01 0.02 -0.02 -0.04 7.32 7.27 1j5cA13 GLU 17 H 0.07 0.44 0.08 -0.55 8.60 8.64 1j5cA13 GLU 17 HA -0.03 -0.05 0.71 -0.75 4.29 4.17 1j5cA13 GLU 17 HB2 -0.05 0.01 -0.05 -0.04 2.09 1.96 1j5cA13 GLU 17 HB3 -0.03 0.06 -0.02 -0.04 1.99 1.95 1j5cA13 GLU 17 HG2 -0.11 -0.13 0.15 -0.04 2.34 2.22 1j5cA13 GLU 17 HG3 -0.24 0.11 -0.18 -0.04 2.34 1.98 1j5cA13 PRO 18 HA -0.02 -0.04 0.47 -0.51 4.44 4.33 1j5cA13 PRO 18 HB2 0.01 0.26 0.03 -0.04 2.28 2.54 1j5cA13 PRO 18 HB3 -0.01 -0.02 0.14 -0.04 2.02 2.09 1j5cA13 PRO 18 HG2 0.01 0.06 0.07 -0.04 2.03 2.13 1j5cA13 PRO 18 HG3 -0.00 -0.00 0.13 -0.04 2.03 2.12 1j5cA13 PRO 18 HD2 0.02 0.17 0.29 -0.04 3.68 4.12 1j5cA13 PRO 18 HD3 0.00 0.09 0.35 -0.04 3.65 4.05 1j5cA13 SER 19 H -0.05 0.07 0.25 -0.55 8.46 8.19 1j5cA13 SER 19 HA 0.23 0.17 0.37 -0.75 4.49 4.51 1j5cA13 SER 19 HB2 -0.12 0.06 0.24 -0.04 3.95 4.09 1j5cA13 SER 19 HB3 -0.01 -0.07 0.23 -0.04 3.93 4.03 1j5cA13 THR 20 H 0.03 0.02 -0.11 -0.55 8.28 7.68 1j5cA13 THR 20 HA 0.07 0.47 1.08 -0.75 4.39 5.25 1j5cA13 THR 20 HB 0.02 -0.07 0.03 -0.04 4.32 4.26 1j5cA13 THR 20 HG23 0.02 0.06 -0.00 -0.04 1.22 1.26 1j5cA13 VAL 21 H 0.06 0.31 0.27 -0.55 8.24 8.32 1j5cA13 VAL 21 HA 0.01 0.16 0.85 -0.75 4.13 4.40 1j5cA13 VAL 21 HB -0.02 -0.04 0.08 -0.04 2.12 2.09 1j5cA13 VAL 21 HG13 0.02 0.08 -0.34 -0.04 0.97 0.69 1j5cA13 VAL 21 HG23 0.02 -0.01 -0.20 -0.04 0.95 0.72 1j5cA13 THR 22 H -0.01 0.21 0.18 -0.55 8.28 8.11 1j5cA13 THR 22 HA -0.01 0.33 1.10 -0.75 4.39 5.06 1j5cA13 THR 22 HB -0.00 -0.01 -0.02 -0.04 4.32 4.24 1j5cA13 THR 22 HG23 -0.00 0.02 -0.09 -0.04 1.22 1.11 1j5cA13 ILE 23 H -0.01 0.80 0.42 -0.55 8.25 8.91 1j5cA13 ILE 23 HA -0.00 0.17 0.94 -0.75 4.18 4.53 1j5cA13 ILE 23 HB -0.02 -0.01 -0.18 -0.04 1.89 1.64 1j5cA13 ILE 23 HG12 0.05 0.04 0.09 -0.04 1.49 1.63 1j5cA13 ILE 23 HG13 0.02 -0.02 0.06 -0.04 1.21 1.23 1j5cA13 ILE 23 HG23 -0.08 0.06 -0.24 -0.04 0.93 0.64 1j5cA13 ILE 23 HD13 0.19 -0.01 -0.40 -0.04 0.88 0.62 1j5cA13 LYS 24 H 0.02 0.12 0.17 -0.55 8.42 8.19 1j5cA13 LYS 24 HA 0.03 0.08 0.70 -0.75 4.32 4.36 1j5cA13 LYS 24 HB2 0.02 -0.00 0.12 -0.04 1.87 1.97 1j5cA13 LYS 24 HB3 0.03 0.07 -0.00 -0.04 1.79 1.84 1j5cA13 LYS 24 HG2 0.01 -0.04 -0.06 -0.04 1.46 1.34 1j5cA13 LYS 24 HG3 0.01 0.03 -0.01 -0.04 1.46 1.45 1j5cA13 LYS 24 HD2 0.01 0.03 -0.00 -0.04 1.69 1.69 1j5cA13 LYS 24 HD3 0.02 0.03 0.05 -0.04 1.68 1.74 1j5cA13 LYS 24 HE2 0.01 -0.03 -0.01 -0.04 2.99 2.92 1j5cA13 LYS 24 HE3 0.01 0.01 -0.01 -0.04 2.99 2.95 1j5cA13 ALA 25 H 0.04 0.24 0.08 -0.55 8.40 8.21 1j5cA13 ALA 25 HA 0.09 0.22 0.43 -0.75 4.34 4.33 1j5cA13 ALA 25 HB3 0.05 0.02 0.09 -0.04 1.41 1.53 1j5cA13 GLY 26 H 0.09 0.53 0.13 -0.55 8.43 8.63 1j5cA13 GLY 26 HA2 0.04 -0.04 0.26 -0.51 4.01 3.76 1j5cA13 GLY 26 HA3 0.03 0.05 0.47 -0.51 4.01 4.06 1j5cA13 GLU 27 H 0.05 0.07 -0.04 -0.55 8.60 8.14 1j5cA13 GLU 27 HA 0.02 0.13 0.54 -0.75 4.29 4.23 1j5cA13 GLU 27 HB2 0.04 -0.13 0.21 -0.04 2.09 2.17 1j5cA13 GLU 27 HB3 0.02 0.05 0.35 -0.04 1.99 2.36 1j5cA13 GLU 27 HG2 0.01 0.04 0.03 -0.04 2.34 2.38 1j5cA13 GLU 27 HG3 0.02 -0.12 0.04 -0.04 2.34 2.24 1j5cA13 GLU 28 H 0.01 0.16 0.27 -0.55 8.60 8.49 1j5cA13 GLU 28 HA 0.09 0.23 1.19 -0.75 4.29 5.05 1j5cA13 GLU 28 HB2 0.01 -0.08 -0.04 -0.04 2.09 1.94 1j5cA13 GLU 28 HB3 -0.01 -0.07 -0.38 -0.04 1.99 1.49 1j5cA13 GLU 28 HG2 -0.00 -0.06 0.02 -0.04 2.34 2.26 1j5cA13 GLU 28 HG3 -0.00 0.02 -0.13 -0.04 2.34 2.19 1j5cA13 VAL 29 H 0.02 0.48 0.41 -0.55 8.24 8.59 1j5cA13 VAL 29 HA -0.25 0.13 1.03 -0.75 4.13 4.29 1j5cA13 VAL 29 HB -0.37 -0.04 0.08 -0.04 2.12 1.75 1j5cA13 VAL 29 HG13 -2.34 -0.05 -0.11 -0.04 0.97 -1.57 1j5cA13 VAL 29 HG23 -0.08 -0.04 -0.12 -0.04 0.95 0.66 1j5cA13 LYS 30 H -0.36 0.26 0.01 -0.55 8.42 7.77 1j5cA13 LYS 30 HA 0.01 0.41 1.06 -0.75 4.32 5.05 1j5cA13 LYS 30 HB2 -0.06 -0.06 -0.12 -0.04 1.87 1.59 1j5cA13 LYS 30 HB3 -0.09 -0.07 0.04 -0.04 1.79 1.63 1j5cA13 LYS 30 HG2 -0.01 -0.07 -0.19 -0.04 1.46 1.16 1j5cA13 LYS 30 HG3 0.05 0.35 -0.03 -0.04 1.46 1.78 1j5cA13 LYS 30 HD2 0.02 0.04 -0.14 -0.04 1.69 1.57 1j5cA13 LYS 30 HD3 -0.00 -0.05 -0.13 -0.04 1.68 1.46 1j5cA13 LYS 30 HE2 -0.02 -0.05 -0.09 -0.04 2.99 2.79 1j5cA13 LYS 30 HE3 -0.01 0.01 -0.09 -0.04 2.99 2.86 1j5cA13 TRP 31 H 0.36 0.38 0.04 -0.55 7.97 8.20 1j5cA13 TRP 31 HA 0.02 0.22 0.94 -0.75 4.62 5.05 1j5cA13 TRP 31 HB2 0.10 -0.07 0.08 -0.04 3.23 3.30 1j5cA13 TRP 31 HB3 0.02 0.06 -0.03 -0.04 3.23 3.23 1j5cA13 TRP 31 HD1 -0.03 0.09 -0.10 -0.04 7.22 7.13 1j5cA13 TRP 31 HE1 0.05 0.04 -0.18 -0.04 10.20 10.06 1j5cA13 TRP 31 HE3 0.07 -0.03 -0.24 -0.04 7.59 7.34 1j5cA13 TRP 31 HZ2 0.24 -0.03 -0.16 -0.04 7.44 7.45 1j5cA13 TRP 31 HZ3 0.05 -0.03 -0.11 -0.04 7.13 7.00 1j5cA13 TRP 31 HH2 0.44 -0.03 -0.10 -0.04 7.19 7.46 1j5cA13 VAL 32 H 0.07 0.28 0.07 -0.55 8.24 8.11 1j5cA13 VAL 32 HA 0.01 0.08 0.61 -0.75 4.13 4.07 1j5cA13 VAL 32 HB 0.03 -0.02 -0.02 -0.04 2.12 2.06 1j5cA13 VAL 32 HG13 0.01 0.01 -0.28 -0.04 0.97 0.67 1j5cA13 VAL 32 HG23 0.00 -0.02 -0.19 -0.04 0.95 0.70 1j5cA13 ASN 33 H -0.01 0.19 -0.09 -0.55 8.53 8.07 1j5cA13 ASN 33 HA 0.11 0.10 0.44 -0.75 4.76 4.65 1j5cA13 ASN 33 HB2 0.04 0.01 -0.03 -0.04 2.88 2.87 1j5cA13 ASN 33 HB3 0.02 -0.08 0.08 -0.04 2.79 2.77 1j5cA13 ASN 33 HD21 0.08 0.09 -0.76 -0.04 7.03 6.40 1j5cA13 ASN 33 HD22 0.07 0.09 -0.66 -0.04 7.74 7.19 1j5cA13 ASN 34 H 0.12 0.25 0.15 -0.55 8.53 8.50 1j5cA13 ASN 34 HA 0.06 -0.01 0.22 -0.75 4.76 4.28 1j5cA13 ASN 34 HB2 0.10 -0.12 -0.58 -0.04 2.88 2.24 1j5cA13 ASN 34 HB3 0.11 -0.02 -0.29 -0.04 2.79 2.55 1j5cA13 ASN 34 HD21 0.04 -0.23 -0.38 -0.04 7.03 6.42 1j5cA13 ASN 34 HD22 0.06 0.19 -0.31 -0.04 7.74 7.64 1j5cA13 LYS 35 H 0.18 0.49 0.09 -0.55 8.42 8.62 1j5cA13 LYS 35 HA 0.05 0.04 0.22 -0.75 4.32 3.88 1j5cA13 LYS 35 HB2 0.04 0.32 -0.37 -0.04 1.87 1.82 1j5cA13 LYS 35 HB3 0.04 -0.15 -0.06 -0.04 1.79 1.58 1j5cA13 LYS 35 HG2 0.01 -0.03 0.18 -0.04 1.46 1.59 1j5cA13 LYS 35 HG3 0.02 0.09 0.14 -0.04 1.46 1.67 1j5cA13 LYS 35 HD2 0.01 -0.01 -0.10 -0.04 1.69 1.55 1j5cA13 LYS 35 HD3 0.00 0.03 0.03 -0.04 1.68 1.71 1j5cA13 LYS 35 HE2 -0.01 0.01 0.09 -0.04 2.99 3.04 1j5cA13 LYS 35 HE3 0.00 0.02 0.02 -0.04 2.99 3.00 1j5cA13 LEU 36 H -0.03 0.04 0.10 -0.55 8.37 7.94 1j5cA13 LEU 36 HA -0.10 -0.03 0.39 -0.75 4.35 3.85 1j5cA13 LEU 36 HB2 -0.02 0.18 -0.18 -0.04 1.64 1.58 1j5cA13 LEU 36 HB3 -0.21 0.06 0.20 -0.04 1.64 1.64 1j5cA13 LEU 36 HG -0.02 -0.15 -0.07 -0.04 1.64 1.36 1j5cA13 LEU 36 HD13 -0.01 -0.01 -0.34 -0.04 0.93 0.53 1j5cA13 LEU 36 HD23 -0.07 -0.01 0.03 -0.04 0.89 0.80 1j5cA13 SER 37 H -0.12 -0.07 0.08 -0.55 8.46 7.81 1j5cA13 SER 37 HA -0.25 0.31 0.52 -0.75 4.49 4.31 1j5cA13 SER 37 HB2 -0.14 0.13 0.27 -0.04 3.95 4.17 1j5cA13 SER 37 HB3 -0.07 -0.04 0.09 -0.04 3.93 3.87 1j5cA13 PRO 38 HA -0.31 0.27 0.40 -0.51 4.44 4.29 1j5cA13 PRO 38 HB2 -0.16 -0.14 0.00 -0.04 2.28 1.95 1j5cA13 PRO 38 HB3 -0.86 -0.03 -0.08 -0.04 2.02 1.01 1j5cA13 PRO 38 HG2 -0.13 0.01 -0.04 -0.04 2.03 1.83 1j5cA13 PRO 38 HG3 -0.34 -0.01 0.01 -0.04 2.03 1.65 1j5cA13 PRO 38 HD2 -0.14 0.09 0.14 -0.04 3.68 3.74 1j5cA13 PRO 38 HD3 -0.24 0.07 0.25 -0.04 3.65 3.68 1j5cA13 HIS 39 H 0.07 -0.05 0.18 -0.55 8.41 8.07 1j5cA13 HIS 39 HA 0.08 0.19 0.66 -0.75 4.63 4.81 1j5cA13 HIS 39 HB2 0.07 0.01 -0.19 -0.04 3.26 3.12 1j5cA13 HIS 39 HB3 0.12 -0.08 -0.05 -0.04 3.20 3.14 1j5cA13 HIS 39 HD2 0.08 -0.15 0.01 -0.04 6.97 6.86 1j5cA13 HIS 39 HE1 0.15 -0.07 0.09 -0.04 7.75 7.87 1j5cA13 ASN 40 H 0.12 0.37 0.18 -0.55 8.53 8.65 1j5cA13 ASN 40 HA 0.12 0.04 1.05 -0.75 4.76 5.22 1j5cA13 ASN 40 HB2 -0.01 -0.06 -0.14 -0.04 2.88 2.64 1j5cA13 ASN 40 HB3 0.02 0.15 -0.03 -0.04 2.79 2.88 1j5cA13 ASN 40 HD21 0.02 0.48 0.20 -0.04 7.03 7.69 1j5cA13 ASN 40 HD22 0.05 -0.04 -0.01 -0.04 7.74 7.70 1j5cA13 ILE 41 H -0.02 0.31 -0.07 -0.55 8.25 7.92 1j5cA13 ILE 41 HA -0.18 0.47 0.66 -0.75 4.18 4.38 1j5cA13 ILE 41 HB -0.54 -0.11 0.12 -0.04 1.89 1.33 1j5cA13 ILE 41 HG12 -0.21 0.31 -0.28 -0.04 1.49 1.27 1j5cA13 ILE 41 HG13 -0.02 -0.24 -0.77 -0.04 1.21 0.13 1j5cA13 ILE 41 HG23 -1.74 0.01 -0.07 -0.04 0.93 -0.91 1j5cA13 ILE 41 HD13 -0.28 -0.01 -0.14 -0.04 0.88 0.42 1j5cA13 VAL 42 H 0.01 0.03 -0.11 -0.55 8.24 7.61 1j5cA13 VAL 42 HA 0.16 0.05 0.50 -0.75 4.13 4.08 1j5cA13 VAL 42 HB 0.21 -0.12 0.02 -0.04 2.12 2.19 1j5cA13 VAL 42 HG13 0.12 0.00 -0.09 -0.04 0.97 0.97 1j5cA13 VAL 42 HG23 0.04 0.05 -0.10 -0.04 0.95 0.91 1j5cA13 PHE 43 H 0.37 0.09 0.24 -0.55 8.34 8.49 1j5cA13 PHE 43 HA -0.04 0.31 1.12 -0.75 4.62 5.25 1j5cA13 PHE 43 HB2 0.02 -0.01 -0.05 -0.04 3.15 3.06 1j5cA13 PHE 43 HB3 0.12 -0.01 -0.03 -0.04 3.06 3.10 1j5cA13 PHE 43 HD2 0.02 -0.24 0.05 -0.04 7.28 7.07 1j5cA13 PHE 43 HE2 -0.58 -0.05 -0.02 -0.04 7.38 6.68 1j5cA13 PHE 43 HZ -3.14 -0.08 -0.10 -0.04 7.32 3.96 1j5cA13 ALA 44 H 0.02 0.49 0.32 -0.55 8.40 8.68 1j5cA13 ALA 44 HA 0.13 0.16 0.84 -0.75 4.34 4.72 1j5cA13 ALA 44 HB3 0.07 0.00 -0.02 -0.04 1.41 1.42 1j5cA13 ALA 45 H 0.09 0.16 0.05 -0.55 8.40 8.16 1j5cA13 ALA 45 HA 0.12 0.16 0.71 -0.75 4.34 4.58 1j5cA13 ALA 45 HB3 0.07 0.09 0.03 -0.04 1.41 1.56 1j5cA13 ASP 46 H 0.04 0.38 -0.11 -0.55 8.40 8.17 1j5cA13 ASP 46 HA 0.01 0.18 0.81 -0.75 4.63 4.87 1j5cA13 ASP 46 HB2 -0.02 0.05 0.16 -0.04 2.71 2.87 1j5cA13 ASP 46 HB3 -0.02 0.04 0.13 -0.04 2.70 2.81 1j5cA13 GLY 47 H 0.00 0.34 -0.15 -0.55 8.43 8.08 1j5cA13 GLY 47 HA2 -0.01 0.00 0.30 -0.51 4.01 3.79 1j5cA13 GLY 47 HA3 -0.04 0.20 0.74 -0.51 4.01 4.41 1j5cA13 VAL 48 H -0.02 0.01 -0.51 -0.55 8.24 7.17 1j5cA13 VAL 48 HA 0.01 0.19 0.73 -0.75 4.13 4.31 1j5cA13 VAL 48 HB 0.13 0.03 -0.10 -0.04 2.12 2.14 1j5cA13 VAL 48 HG13 0.23 -0.03 -0.05 -0.04 0.97 1.07 1j5cA13 VAL 48 HG23 -0.45 0.03 -0.23 -0.04 0.95 0.25 1j5cA13 ASP 49 H 0.08 0.13 0.09 -0.55 8.40 8.15 1j5cA13 ASP 49 HA 0.04 0.13 0.34 -0.75 4.63 4.39 1j5cA13 ASP 49 HB2 0.06 -0.21 -0.02 -0.04 2.71 2.50 1j5cA13 ASP 49 HB3 0.04 -0.01 0.12 -0.04 2.70 2.81 1j5cA13 ALA 50 H 0.04 0.16 0.18 -0.55 8.40 8.23 1j5cA13 ALA 50 HA 0.06 0.17 0.47 -0.75 4.34 4.28 1j5cA13 ALA 50 HB3 0.03 0.04 0.12 -0.04 1.41 1.56 1j5cA13 ASP 51 H 0.02 0.10 0.03 -0.55 8.40 8.01 1j5cA13 ASP 51 HA -0.00 0.13 0.33 -0.75 4.63 4.33 1j5cA13 ASP 51 HB2 0.01 -0.07 0.13 -0.04 2.71 2.74 1j5cA13 ASP 51 HB3 -0.00 0.09 -0.06 -0.04 2.70 2.68 1j5cA13 THR 52 H 0.03 0.03 -0.30 -0.55 8.28 7.49 1j5cA13 THR 52 HA -0.03 0.09 0.34 -0.75 4.39 4.04 1j5cA13 THR 52 HB 0.10 -0.04 -0.01 -0.04 4.32 4.32 1j5cA13 THR 52 HG23 0.13 0.03 -0.16 -0.04 1.22 1.19 1j5cA13 ALA 53 H 0.08 0.32 -0.50 -0.55 8.40 7.75 1j5cA13 ALA 53 HA 0.09 0.03 0.31 -0.75 4.34 4.02 1j5cA13 ALA 53 HB3 0.14 0.05 -0.09 -0.04 1.41 1.47 1j5cA13 ALA 54 H -0.00 0.51 -0.21 -0.55 8.40 8.15 1j5cA13 ALA 54 HA -0.03 0.04 0.51 -0.75 4.34 4.10 1j5cA13 ALA 54 HB3 -0.02 -0.00 0.11 -0.04 1.41 1.45 1j5cA13 LYS 55 H -0.10 0.30 -0.38 -0.55 8.42 7.70 1j5cA13 LYS 55 HA -0.16 0.13 0.76 -0.75 4.32 4.30 1j5cA13 LYS 55 HB2 -0.10 -0.04 0.07 -0.04 1.87 1.76 1j5cA13 LYS 55 HB3 -0.17 0.06 0.08 -0.04 1.79 1.72 1j5cA13 LYS 55 HG2 -0.15 0.03 0.18 -0.04 1.46 1.48 1j5cA13 LYS 55 HG3 -0.10 -0.04 0.04 -0.04 1.46 1.32 1j5cA13 LYS 55 HD2 -0.16 0.04 0.03 -0.04 1.69 1.56 1j5cA13 LYS 55 HD3 -0.11 -0.03 0.04 -0.04 1.68 1.55 1j5cA13 LYS 55 HE2 -0.07 -0.02 -0.01 -0.04 2.99 2.85 1j5cA13 LYS 55 HE3 -0.08 -0.02 0.00 -0.04 2.99 2.85 1j5cA13 LEU 56 H -0.23 0.21 -0.18 -0.55 8.37 7.63 1j5cA13 LEU 56 HA -0.51 0.13 0.81 -0.75 4.35 4.03 1j5cA13 LEU 56 HB2 -0.37 0.01 0.04 -0.04 1.64 1.28 1j5cA13 LEU 56 HB3 -0.75 -0.06 0.07 -0.04 1.64 0.85 1j5cA13 LEU 56 HG -0.63 0.01 -0.18 -0.04 1.64 0.80 1j5cA13 LEU 56 HD13 -0.73 -0.04 -0.08 -0.04 0.93 0.04 1j5cA13 LEU 56 HD23 -2.15 -0.07 -0.25 -0.04 0.89 -1.62 1j5cA13 SER 57 H -0.22 0.11 -0.43 -0.55 8.46 7.37 1j5cA13 SER 57 HA 0.05 0.03 0.95 -0.75 4.49 4.77 1j5cA13 SER 57 HB2 0.10 0.12 0.14 -0.04 3.95 4.27 1j5cA13 SER 57 HB3 -0.03 0.00 0.29 -0.04 3.93 4.15 1j5cA13 HIS 58 H 0.29 0.56 0.25 -0.55 8.41 8.97 1j5cA13 HIS 58 HA -0.31 0.14 0.73 -0.75 4.63 4.43 1j5cA13 HIS 58 HB2 -0.21 0.10 0.19 -0.04 3.26 3.31 1j5cA13 HIS 58 HB3 -0.56 -0.10 0.04 -0.04 3.20 2.54 1j5cA13 HIS 58 HD2 -0.85 0.07 -0.47 -0.04 6.97 5.69 1j5cA13 HIS 58 HE1 0.50 -0.10 -0.34 -0.04 7.75 7.76 1j5cA13 LYS 59 H -0.16 0.31 0.14 -0.55 8.42 8.17 1j5cA13 LYS 59 HA -0.02 0.00 0.25 -0.75 4.32 3.80 1j5cA13 LYS 59 HB2 -0.10 0.04 0.13 -0.04 1.87 1.90 1j5cA13 LYS 59 HB3 -0.04 0.02 -0.05 -0.04 1.79 1.67 1j5cA13 LYS 59 HG2 -0.02 -0.03 0.03 -0.04 1.46 1.40 1j5cA13 LYS 59 HG3 -0.02 -0.03 0.03 -0.04 1.46 1.40 1j5cA13 LYS 59 HD2 -0.06 -0.00 0.05 -0.04 1.69 1.64 1j5cA13 LYS 59 HD3 -0.04 -0.03 0.03 -0.04 1.68 1.60 1j5cA13 LYS 59 HE2 -0.07 -0.05 0.02 -0.04 2.99 2.85 1j5cA13 LYS 59 HE3 -0.12 0.03 0.14 -0.04 2.99 3.00 1j5cA13 GLY 60 H -0.21 0.00 -0.69 -0.55 8.43 6.99 1j5cA13 GLY 60 HA2 0.06 0.06 0.30 -0.51 4.01 3.91 1j5cA13 GLY 60 HA3 0.05 0.02 0.75 -0.51 4.01 4.32 1j5cA13 LEU 61 H 0.14 0.11 0.04 -0.55 8.37 8.12 1j5cA13 LEU 61 HA 0.23 -0.01 0.24 -0.75 4.35 4.06 1j5cA13 LEU 61 HB2 0.12 0.02 -0.55 -0.04 1.64 1.19 1j5cA13 LEU 61 HB3 0.19 0.05 0.38 -0.04 1.64 2.22 1j5cA13 LEU 61 HG 0.31 -0.02 0.01 -0.04 1.64 1.90 1j5cA13 LEU 61 HD13 0.08 0.00 -0.05 -0.04 0.93 0.92 1j5cA13 LEU 61 HD23 0.15 -0.02 0.07 -0.04 0.89 1.05 1j5cA13 ALA 62 H 0.25 0.49 0.20 -0.55 8.40 8.79 1j5cA13 ALA 62 HA 0.28 0.09 0.73 -0.75 4.34 4.69 1j5cA13 ALA 62 HB3 0.24 0.01 0.07 -0.04 1.41 1.70 1j5cA13 PHE 63 H 0.39 0.17 0.17 -0.55 8.34 8.51 1j5cA13 PHE 63 HA 0.04 0.10 0.72 -0.75 4.62 4.73 1j5cA13 PHE 63 HB2 0.04 -0.02 0.20 -0.04 3.15 3.33 1j5cA13 PHE 63 HB3 0.03 0.01 -0.01 -0.04 3.06 3.05 1j5cA13 PHE 63 HD2 0.04 0.07 -0.17 -0.04 7.28 7.18 1j5cA13 PHE 63 HE2 0.03 -0.00 -0.06 -0.04 7.38 7.31 1j5cA13 PHE 63 HZ 0.02 0.00 -0.04 -0.04 7.32 7.27 1j5cA13 ALA 64 H 0.19 0.04 0.16 -0.55 8.40 8.25 1j5cA13 ALA 64 HA 0.08 0.13 0.54 -0.75 4.34 4.35 1j5cA13 ALA 64 HB3 0.06 0.01 0.09 -0.04 1.41 1.53 1j5cA13 ALA 65 H 0.04 0.14 0.07 -0.55 8.40 8.11 1j5cA13 ALA 65 HA 0.04 0.15 0.50 -0.75 4.34 4.28 1j5cA13 ALA 65 HB3 0.04 0.03 0.05 -0.04 1.41 1.49 1j5cA13 GLY 66 H 0.01 0.15 -0.63 -0.55 8.43 7.42 1j5cA13 GLY 66 HA2 0.00 0.22 0.75 -0.51 4.01 4.47 1j5cA13 GLY 66 HA3 0.00 -0.04 0.17 -0.51 4.01 3.63 1j5cA13 GLU 67 H -0.02 0.03 0.06 -0.55 8.60 8.12 1j5cA13 GLU 67 HA -0.05 0.08 0.57 -0.75 4.29 4.13 1j5cA13 GLU 67 HB2 -0.03 -0.05 0.21 -0.04 2.09 2.18 1j5cA13 GLU 67 HB3 -0.10 0.06 -0.00 -0.04 1.99 1.91 1j5cA13 GLU 67 HG2 -0.01 0.03 0.01 -0.04 2.34 2.33 1j5cA13 GLU 67 HG3 0.01 -0.05 0.04 -0.04 2.34 2.30 1j5cA13 SER 68 H -0.08 0.18 0.25 -0.55 8.46 8.26 1j5cA13 SER 68 HA -0.28 0.26 1.00 -0.75 4.49 4.71 1j5cA13 SER 68 HB2 0.01 0.02 -0.25 -0.04 3.95 3.69 1j5cA13 SER 68 HB3 -0.03 -0.07 -0.11 -0.04 3.93 3.67 1j5cA13 PHE 69 H 0.01 0.37 0.20 -0.55 8.34 8.37 1j5cA13 PHE 69 HA 0.10 0.16 0.74 -0.75 4.62 4.87 1j5cA13 PHE 69 HB2 0.53 -0.01 0.05 -0.04 3.15 3.68 1j5cA13 PHE 69 HB3 0.17 0.02 0.11 -0.04 3.06 3.31 1j5cA13 PHE 69 HD2 0.15 0.03 -0.07 -0.04 7.28 7.35 1j5cA13 PHE 69 HE2 0.08 -0.01 -0.12 -0.04 7.38 7.30 1j5cA13 PHE 69 HZ 0.10 0.04 -0.33 -0.04 7.32 7.09 1j5cA13 THR 70 H 0.22 0.26 0.22 -0.55 8.28 8.44 1j5cA13 THR 70 HA 0.24 0.43 0.90 -0.75 4.39 5.21 1j5cA13 THR 70 HB 0.05 -0.02 -0.02 -0.04 4.32 4.29 1j5cA13 THR 70 HG23 0.03 -0.00 -0.09 -0.04 1.22 1.11 1j5cA13 SER 71 H 0.14 0.31 0.30 -0.55 8.46 8.66 1j5cA13 SER 71 HA -0.10 0.21 0.86 -0.75 4.49 4.71 1j5cA13 SER 71 HB2 -0.23 0.10 0.12 -0.04 3.95 3.90 1j5cA13 SER 71 HB3 0.59 0.01 -0.19 -0.04 3.93 4.30 1j5cA13 THR 72 H -0.21 0.22 0.14 -0.55 8.28 7.89 1j5cA13 THR 72 HA -0.04 0.21 0.96 -0.75 4.39 4.77 1j5cA13 THR 72 HB -0.09 -0.04 0.01 -0.04 4.32 4.15 1j5cA13 THR 72 HG23 -0.01 0.04 -0.16 -0.04 1.22 1.05 1j5cA13 PHE 73 H 0.14 0.77 0.18 -0.55 8.34 8.87 1j5cA13 PHE 73 HA -0.04 0.10 0.95 -0.75 4.62 4.88 1j5cA13 PHE 73 HB2 0.01 0.05 0.11 -0.04 3.15 3.28 1j5cA13 PHE 73 HB3 0.07 0.09 -0.01 -0.04 3.06 3.17 1j5cA13 PHE 73 HD2 -0.17 0.02 -0.11 -0.04 7.28 6.98 1j5cA13 PHE 73 HE2 -1.46 -0.01 -0.13 -0.04 7.38 5.74 1j5cA13 PHE 73 HZ -0.10 0.04 -0.10 -0.04 7.32 7.12 1j5cA13 THR 74 H 0.06 0.16 0.02 -0.55 8.28 7.97 1j5cA13 THR 74 HA 0.08 0.14 0.39 -0.75 4.39 4.24 1j5cA13 THR 74 HB 0.05 -0.02 -0.04 -0.04 4.32 4.26 1j5cA13 THR 74 HG23 0.03 0.02 0.01 -0.04 1.22 1.23 1j5cA13 GLU 75 H 0.20 0.01 -0.12 -0.55 8.60 8.15 1j5cA13 GLU 75 HA 0.10 0.28 0.92 -0.75 4.29 4.83 1j5cA13 GLU 75 HB2 0.11 -0.06 -0.04 -0.04 2.09 2.07 1j5cA13 GLU 75 HB3 0.23 -0.07 0.00 -0.04 1.99 2.11 1j5cA13 GLU 75 HG2 0.10 0.27 -0.22 -0.04 2.34 2.45 1j5cA13 GLU 75 HG3 0.08 -0.00 0.04 -0.04 2.34 2.41 1j5cA13 PRO 76 HA 0.10 0.05 0.41 -0.51 4.44 4.48 1j5cA13 PRO 76 HB2 0.03 -0.00 0.02 -0.04 2.28 2.29 1j5cA13 PRO 76 HB3 0.05 0.03 -0.03 -0.04 2.02 2.02 1j5cA13 PRO 76 HG2 0.04 -0.01 0.11 -0.04 2.03 2.12 1j5cA13 PRO 76 HG3 0.04 0.04 0.08 -0.04 2.03 2.15 1j5cA13 PRO 76 HD2 0.07 0.04 0.21 -0.04 3.68 3.95 1j5cA13 PRO 76 HD3 0.07 0.24 0.24 -0.04 3.65 4.16 1j5cA13 GLY 77 H 0.05 0.26 0.35 -0.55 8.43 8.53 1j5cA13 GLY 77 HA2 -0.06 0.00 0.36 -0.51 4.01 3.80 1j5cA13 GLY 77 HA3 -0.14 0.11 0.41 -0.51 4.01 3.89 1j5cA13 THR 78 H -0.13 0.15 0.16 -0.55 8.28 7.92 1j5cA13 THR 78 HA -0.02 0.18 0.95 -0.75 4.39 4.75 1j5cA13 THR 78 HB -0.06 -0.06 0.19 -0.04 4.32 4.34 1j5cA13 THR 78 HG23 -0.02 0.07 -0.06 -0.04 1.22 1.16 1j5cA13 TYR 79 H 0.19 0.29 0.21 -0.55 8.29 8.42 1j5cA13 TYR 79 HA 0.08 0.17 0.92 -0.75 4.56 4.98 1j5cA13 TYR 79 HB2 0.17 -0.08 0.05 -0.04 3.06 3.16 1j5cA13 TYR 79 HB3 0.46 0.07 0.01 -0.04 2.98 3.48 1j5cA13 TYR 79 HD2 -0.02 0.03 -0.07 -0.04 7.15 7.05 1j5cA13 TYR 79 HE2 0.16 0.03 -0.13 -0.04 6.85 6.86 1j5cA13 THR 80 H 0.13 0.24 0.28 -0.55 8.28 8.38 1j5cA13 THR 80 HA -0.25 0.26 0.99 -0.75 4.39 4.63 1j5cA13 THR 80 HB -0.15 -0.09 0.04 -0.04 4.32 4.09 1j5cA13 THR 80 HG23 -0.33 0.04 -0.05 -0.04 1.22 0.84 1j5cA13 TYR 81 H -0.91 0.57 0.27 -0.55 8.29 7.68 1j5cA13 TYR 81 HA -0.83 0.07 0.88 -0.75 4.56 3.92 1j5cA13 TYR 81 HB2 -0.99 -0.00 -0.36 -0.04 3.06 1.66 1j5cA13 TYR 81 HB3 -2.06 -0.09 -0.37 -0.04 2.98 0.41 1j5cA13 TYR 81 HD2 -0.69 0.07 -0.26 -0.04 7.15 6.23 1j5cA13 TYR 81 HE2 0.04 -0.09 -0.15 -0.04 6.85 6.61 1j5cA13 TYR 82 H -0.32 0.26 0.19 -0.55 8.29 7.87 1j5cA13 TYR 82 HA -0.21 0.28 0.82 -0.75 4.56 4.69 1j5cA13 TYR 82 HB2 -0.11 -0.15 0.15 -0.04 3.06 2.91 1j5cA13 TYR 82 HB3 -0.13 0.01 0.18 -0.04 2.98 3.01 1j5cA13 TYR 82 HD2 -0.09 0.02 -0.03 -0.04 7.15 7.02 1j5cA13 TYR 82 HE2 -0.04 -0.01 -0.12 -0.04 6.85 6.64 1j5cA13 CYS 83 H -0.02 0.06 0.12 -0.55 8.50 8.11 1j5cA13 CYS 83 HA -0.10 0.17 0.40 -0.75 4.58 4.30 1j5cA13 CYS 83 HB2 -0.08 0.12 -0.23 -0.04 2.97 2.74 1j5cA13 CYS 83 HB3 -0.45 0.05 0.08 -0.04 2.97 2.60 1j5cA13 GLU 84 H -0.07 -0.03 0.08 -0.55 8.60 8.04 1j5cA13 GLU 84 HA -0.10 0.02 0.35 -0.75 4.29 3.81 1j5cA13 GLU 84 HB2 -0.09 -0.01 -0.44 -0.04 2.09 1.52 1j5cA13 GLU 84 HB3 -0.06 0.07 -0.04 -0.04 1.99 1.91 1j5cA13 GLU 84 HG2 -0.04 0.02 0.07 -0.04 2.34 2.34 1j5cA13 GLU 84 HG3 -0.03 -0.04 -0.02 -0.04 2.34 2.21 1j5cA13 PRO 85 HA 0.02 0.24 0.37 -0.51 4.44 4.57 1j5cA13 PRO 85 HB2 0.00 -0.03 0.24 -0.04 2.28 2.44 1j5cA13 PRO 85 HB3 -0.02 0.05 0.12 -0.04 2.02 2.13 1j5cA13 PRO 85 HG2 -0.02 0.03 0.09 -0.04 2.03 2.10 1j5cA13 PRO 85 HG3 -0.04 0.03 0.09 -0.04 2.03 2.07 1j5cA13 PRO 85 HD2 -0.04 0.12 0.10 -0.04 3.68 3.83 1j5cA13 PRO 85 HD3 -0.07 0.05 0.17 -0.04 3.65 3.77 1j5cA13 HIS 86 H 0.09 0.82 -0.21 -0.55 8.41 8.56 1j5cA13 HIS 86 HA -0.02 0.03 0.54 -0.75 4.63 4.43 1j5cA13 HIS 86 HB2 -0.03 0.05 0.03 -0.04 3.26 3.27 1j5cA13 HIS 86 HB3 0.01 -0.05 -0.02 -0.04 3.20 3.10 1j5cA13 HIS 86 HD2 0.36 0.05 0.15 -0.04 6.97 7.49 1j5cA13 HIS 86 HE1 0.03 0.08 0.03 -0.04 7.75 7.85 1j5cA13 ARG 87 H 0.06 0.31 0.07 -0.55 8.46 8.34 1j5cA13 ARG 87 HA 0.02 -0.02 0.31 -0.75 4.34 3.89 1j5cA13 ARG 87 HB2 -0.06 0.30 -0.11 -0.04 1.90 1.99 1j5cA13 ARG 87 HB3 -0.02 -0.06 0.20 -0.04 1.80 1.88 1j5cA13 ARG 87 HG2 -0.02 -0.04 0.01 -0.04 1.67 1.59 1j5cA13 ARG 87 HG3 -0.00 -0.03 0.03 -0.04 1.67 1.63 1j5cA13 ARG 87 HD2 -0.03 0.01 -0.12 -0.04 3.22 3.03 1j5cA13 ARG 87 HD3 -0.06 0.10 -0.15 -0.04 3.22 3.07 1j5cA13 GLY 88 H 0.04 0.13 -0.17 -0.55 8.43 7.88 1j5cA13 GLY 88 HA2 0.03 -0.02 0.31 -0.51 4.01 3.82 1j5cA13 GLY 88 HA3 0.03 0.11 0.59 -0.51 4.01 4.24 1j5cA13 ALA 89 H 0.07 0.40 -0.20 -0.55 8.40 8.12 1j5cA13 ALA 89 HA 0.28 0.14 0.24 -0.75 4.34 4.24 1j5cA13 ALA 89 HB3 0.05 0.00 0.04 -0.04 1.41 1.46 1j5cA13 GLY 90 H 0.06 0.08 0.06 -0.55 8.43 8.09 1j5cA13 GLY 90 HA2 0.11 -0.05 0.34 -0.51 4.01 3.89 1j5cA13 GLY 90 HA3 0.08 0.07 0.42 -0.51 4.01 4.06 1j5cA13 MET 91 H -0.03 0.05 -0.42 -0.55 8.47 7.53 1j5cA13 MET 91 HA -0.90 -0.07 0.42 -0.75 4.52 3.22 1j5cA13 MET 91 HB2 0.17 0.33 -0.39 -0.04 2.15 2.22 1j5cA13 MET 91 HB3 0.03 -0.03 -0.15 -0.04 2.03 1.84 1j5cA13 MET 91 HG2 -0.25 -0.13 -0.06 -0.04 2.63 2.15 1j5cA13 MET 91 HG3 0.24 0.04 -0.10 -0.04 2.56 2.70 1j5cA13 MET 91 HE3 0.07 -0.02 -0.11 -0.04 2.10 2.00 1j5cA13 VAL 92 H -2.00 0.07 -0.02 -0.55 8.24 5.74 1j5cA13 VAL 92 HA -0.45 0.23 0.75 -0.75 4.13 3.91 1j5cA13 VAL 92 HB -0.23 0.04 0.03 -0.04 2.12 1.93 1j5cA13 VAL 92 HG13 -0.28 -0.04 -0.11 -0.04 0.97 0.49 1j5cA13 VAL 92 HG23 -0.25 0.02 -0.07 -0.04 0.95 0.61 1j5cA13 GLY 93 H -0.28 -0.04 0.14 -0.55 8.43 7.71 1j5cA13 GLY 93 HA2 0.09 -0.05 0.46 -0.51 4.01 4.00 1j5cA13 GLY 93 HA3 -0.04 0.15 0.44 -0.51 4.01 4.05 1j5cA13 LYS 94 H 0.01 0.41 0.27 -0.55 8.42 8.56 1j5cA13 LYS 94 HA -0.14 0.13 0.93 -0.75 4.32 4.48 1j5cA13 LYS 94 HB2 -0.03 0.24 0.11 -0.04 1.87 2.15 1j5cA13 LYS 94 HB3 -0.13 -0.07 -0.11 -0.04 1.79 1.44 1j5cA13 LYS 94 HG2 -0.00 -0.07 0.09 -0.04 1.46 1.44 1j5cA13 LYS 94 HG3 -0.01 0.02 -0.09 -0.04 1.46 1.34 1j5cA13 LYS 94 HD2 -0.03 0.00 -0.08 -0.04 1.69 1.55 1j5cA13 LYS 94 HD3 -0.06 -0.00 -0.13 -0.04 1.68 1.44 1j5cA13 LYS 94 HE2 0.02 -0.02 -0.06 -0.04 2.99 2.89 1j5cA13 LYS 94 HE3 0.00 -0.00 -0.05 -0.04 2.99 2.90 1j5cA13 VAL 95 H 0.21 0.36 0.25 -0.55 8.24 8.52 1j5cA13 VAL 95 HA 0.13 0.11 0.83 -0.75 4.13 4.45 1j5cA13 VAL 95 HB 0.15 -0.06 0.03 -0.04 2.12 2.20 1j5cA13 VAL 95 HG13 -0.04 -0.00 -0.11 -0.04 0.97 0.78 1j5cA13 VAL 95 HG23 0.70 0.02 -0.17 -0.04 0.95 1.46 1j5cA13 VAL 96 H -0.00 0.23 0.11 -0.55 8.24 8.03 1j5cA13 VAL 96 HA -0.01 0.10 0.78 -0.75 4.13 4.25 1j5cA13 VAL 96 HB 0.00 0.11 0.23 -0.04 2.12 2.41 1j5cA13 VAL 96 HG13 -0.01 -0.03 -0.15 -0.04 0.97 0.75 1j5cA13 VAL 96 HG23 0.01 0.06 -0.24 -0.04 0.95 0.73 1j5cA13 VAL 97 H -0.01 0.63 0.10 -0.55 8.24 8.40 1j5cA13 VAL 97 HA -0.02 0.16 0.78 -0.75 4.13 4.30 1j5cA13 VAL 97 HB 0.11 -0.14 0.26 -0.04 2.12 2.31 1j5cA13 VAL 97 HG13 0.13 -0.00 -0.36 -0.04 0.97 0.70 1j5cA13 VAL 97 HG23 -0.36 0.06 -0.02 -0.04 0.95 0.59 1j5cA13 ASP 98 H 0.02 0.98 0.29 -0.55 8.40 9.14 1j5cA13 ASP 98 HA 0.02 0.18 0.65 -0.75 4.63 4.73 1j5cA13 ASP 98 HB2 0.01 0.01 0.01 -0.04 2.71 2.70 1j5cA13 ASP 98 HB3 0.01 0.01 0.02 -0.04 2.70 2.69