============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. PHE 8 1.000 13.301 -8.762 -12.373 -99.200 -91.000 TYR 19 0.840 5.798 -7.442 7.948 -99.200 -91.000 HIS 22 0.900 -8.331 -4.132 9.184 -99.200 -91.000 HIS 25 0.900 -6.173 -6.769 1.985 -99.200 -91.000 PHE 27 1.000 -4.651 -3.503 4.435 -99.200 -91.000 TYR 32 0.840 2.312 3.059 -3.691 -99.200 -91.000 HIS 33 0.900 7.615 10.442 -4.455 -99.200 -91.000 PHE 34 1.000 6.008 6.808 -9.789 -99.200 -91.000 TRP 46 1.040 -2.548 10.948 -7.089 -99.200 -91.000 TRP6 46 1.020 -1.621 12.017 -8.977 -99.200 -91.000 HIS 47 0.900 -0.427 15.286 -1.847 -99.200 -91.000 PHE 49 1.000 3.643 20.374 -4.813 -99.200 -91.000 HIS 61 0.900 1.284 -7.932 -5.552 -99.200 -91.000 HIS 65 0.900 -6.429 6.861 0.777 -99.200 -91.000 HIS 68 0.900 -9.508 4.865 3.083 -99.200 -91.000 TYR 82 0.840 -6.102 -15.609 4.371 -99.200 -91.000 TYR 83 0.840 -11.140 -17.313 2.130 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rowA13 GLU 1 HA 0.01 -0.08 0.22 -0.75 4.29 3.68 2rowA13 GLU 1 HB2 0.00 -0.03 0.06 -0.04 2.09 2.08 2rowA13 GLU 1 HB3 0.00 0.01 -0.10 -0.04 1.99 1.86 2rowA13 GLU 1 HG2 0.01 0.01 0.02 -0.04 2.34 2.34 2rowA13 GLU 1 HG3 0.01 -0.01 0.03 -0.04 2.34 2.33 2rowA13 SER 2 H 0.01 0.14 0.11 -0.55 8.46 8.17 2rowA13 SER 2 HA 0.01 0.17 0.95 -0.75 4.49 4.87 2rowA13 SER 2 HB2 0.02 -0.01 0.09 -0.04 3.95 4.00 2rowA13 SER 2 HB3 0.01 0.02 -0.10 -0.04 3.93 3.82 2rowA13 LYS 3 H 0.01 0.18 0.09 -0.55 8.42 8.14 2rowA13 LYS 3 HA 0.01 0.12 0.72 -0.75 4.32 4.42 2rowA13 LYS 3 HB2 0.00 0.00 0.18 -0.04 1.87 2.01 2rowA13 LYS 3 HB3 0.00 -0.01 0.09 -0.04 1.79 1.83 2rowA13 LYS 3 HG2 0.00 0.03 -0.11 -0.04 1.46 1.34 2rowA13 LYS 3 HG3 0.00 -0.01 -0.01 -0.04 1.46 1.41 2rowA13 LYS 3 HD2 0.00 -0.02 -0.04 -0.04 1.69 1.59 2rowA13 LYS 3 HD3 0.00 0.02 -0.02 -0.04 1.68 1.65 2rowA13 LYS 3 HE2 0.00 0.00 -0.03 -0.04 2.99 2.93 2rowA13 LYS 3 HE3 0.00 0.01 -0.03 -0.04 2.99 2.93 2rowA13 LYS 4 H 0.01 0.30 0.02 -0.55 8.42 8.20 2rowA13 LYS 4 HA 0.01 0.02 0.54 -0.75 4.32 4.14 2rowA13 LYS 4 HB2 0.02 -0.07 -0.35 -0.04 1.87 1.42 2rowA13 LYS 4 HB3 0.02 0.03 -0.04 -0.04 1.79 1.76 2rowA13 LYS 4 HG2 0.01 0.02 0.20 -0.04 1.46 1.64 2rowA13 LYS 4 HG3 0.01 -0.03 -0.04 -0.04 1.46 1.36 2rowA13 LYS 4 HD2 0.01 -0.03 -0.04 -0.04 1.69 1.59 2rowA13 LYS 4 HD3 0.01 0.06 -0.05 -0.04 1.68 1.66 2rowA13 LYS 4 HE2 0.00 -0.00 0.02 -0.04 2.99 2.97 2rowA13 LYS 4 HE3 -0.00 -0.02 0.01 -0.04 2.99 2.93 2rowA13 GLU 5 H 0.01 0.09 0.08 -0.55 8.60 8.23 2rowA13 GLU 5 HA 0.02 0.15 0.63 -0.75 4.29 4.33 2rowA13 GLU 5 HB2 0.01 -0.06 0.09 -0.04 2.09 2.09 2rowA13 GLU 5 HB3 0.00 0.12 -0.01 -0.04 1.99 2.07 2rowA13 GLU 5 HG2 0.00 0.01 0.03 -0.04 2.34 2.34 2rowA13 GLU 5 HG3 0.01 0.03 0.01 -0.04 2.34 2.35 2rowA13 PRO 6 HA 0.03 0.08 0.45 -0.51 4.44 4.49 2rowA13 PRO 6 HB2 0.04 -0.02 -0.06 -0.04 2.28 2.20 2rowA13 PRO 6 HB3 0.10 0.07 0.06 -0.04 2.02 2.20 2rowA13 PRO 6 HG2 0.02 -0.01 0.12 -0.04 2.03 2.12 2rowA13 PRO 6 HG3 0.06 0.06 0.09 -0.04 2.03 2.20 2rowA13 PRO 6 HD2 0.02 0.05 0.23 -0.04 3.68 3.93 2rowA13 PRO 6 HD3 0.04 0.20 0.25 -0.04 3.65 4.10 2rowA13 GLU 7 H 0.02 0.22 -0.02 -0.55 8.60 8.27 2rowA13 GLU 7 HA -0.05 0.08 0.74 -0.75 4.29 4.30 2rowA13 GLU 7 HB2 0.03 0.02 0.08 -0.04 2.09 2.18 2rowA13 GLU 7 HB3 0.04 -0.02 0.02 -0.04 1.99 1.99 2rowA13 GLU 7 HG2 -0.01 -0.03 -0.04 -0.04 2.34 2.21 2rowA13 GLU 7 HG3 -0.00 0.13 -0.79 -0.04 2.34 1.64 2rowA13 PHE 8 H -0.11 0.11 0.01 -0.55 8.34 7.79 2rowA13 PHE 8 HA -0.00 0.01 0.39 -0.75 4.62 4.26 2rowA13 PHE 8 HB2 -0.01 0.03 -0.37 -0.04 3.15 2.75 2rowA13 PHE 8 HB3 -0.01 0.06 0.19 -0.04 3.06 3.25 2rowA13 PHE 8 HD2 -0.00 0.04 -0.01 -0.04 7.28 7.27 2rowA13 PHE 8 HE2 -0.00 -0.02 -0.00 -0.04 7.38 7.32 2rowA13 PHE 8 HZ 0.00 -0.02 0.00 -0.04 7.32 7.26 2rowA13 PRO 9 HA -0.00 0.08 0.32 -0.51 4.44 4.33 2rowA13 PRO 9 HB2 0.00 0.11 0.01 -0.04 2.28 2.36 2rowA13 PRO 9 HB3 -0.04 0.02 0.05 -0.04 2.02 2.00 2rowA13 PRO 9 HG2 0.08 0.05 -0.09 -0.04 2.03 2.02 2rowA13 PRO 9 HG3 0.04 0.05 -0.00 -0.04 2.03 2.08 2rowA13 PRO 9 HD2 0.15 0.07 0.15 -0.04 3.68 4.00 2rowA13 PRO 9 HD3 0.03 0.06 0.05 -0.04 3.65 3.76 2rowA13 VAL 10 H -0.01 0.12 0.12 -0.55 8.24 7.92 2rowA13 VAL 10 HA 0.01 0.17 0.85 -0.75 4.13 4.41 2rowA13 VAL 10 HB 0.02 0.03 -0.00 -0.04 2.12 2.12 2rowA13 VAL 10 HG13 0.05 -0.01 0.00 -0.04 0.97 0.97 2rowA13 VAL 10 HG23 0.03 0.00 -0.12 -0.04 0.95 0.82 2rowA13 GLU 11 H 0.00 0.15 0.09 -0.55 8.60 8.29 2rowA13 GLU 11 HA 0.01 0.20 0.77 -0.75 4.29 4.51 2rowA13 GLU 11 HB2 0.00 0.09 0.02 -0.04 2.09 2.16 2rowA13 GLU 11 HB3 0.02 -0.01 0.01 -0.04 1.99 1.96 2rowA13 GLU 11 HG2 -0.01 -0.04 0.22 -0.04 2.34 2.46 2rowA13 GLU 11 HG3 -0.01 -0.02 0.05 -0.04 2.34 2.33 2rowA13 PRO 12 HA -0.07 0.02 0.35 -0.51 4.44 4.22 2rowA13 PRO 12 HB2 -0.07 0.08 0.07 -0.04 2.28 2.32 2rowA13 PRO 12 HB3 -0.09 -0.02 0.08 -0.04 2.02 1.94 2rowA13 PRO 12 HG2 -0.02 0.13 -0.07 -0.04 2.03 2.03 2rowA13 PRO 12 HG3 -0.00 0.01 0.00 -0.04 2.03 2.00 2rowA13 PRO 12 HD2 0.01 0.07 0.23 -0.04 3.68 3.95 2rowA13 PRO 12 HD3 0.01 0.28 0.15 -0.04 3.65 4.05 2rowA13 VAL 13 H -0.08 0.05 0.16 -0.55 8.24 7.82 2rowA13 VAL 13 HA -0.04 0.05 0.54 -0.75 4.13 3.92 2rowA13 VAL 13 HB -0.04 -0.00 0.01 -0.04 2.12 2.04 2rowA13 VAL 13 HG13 -0.06 0.01 0.04 -0.04 0.97 0.91 2rowA13 VAL 13 HG23 -0.06 0.01 0.15 -0.04 0.95 1.00 2rowA13 GLY 14 H -0.03 0.08 0.09 -0.55 8.43 8.03 2rowA13 GLY 14 HA2 -0.02 -0.11 0.36 -0.51 4.01 3.72 2rowA13 GLY 14 HA3 -0.03 0.23 0.70 -0.51 4.01 4.40 2rowA13 GLU 15 H -0.01 0.06 0.10 -0.55 8.60 8.20 2rowA13 GLU 15 HA -0.00 0.15 0.46 -0.75 4.29 4.15 2rowA13 GLU 15 HB2 -0.00 -0.07 0.15 -0.04 2.09 2.12 2rowA13 GLU 15 HB3 0.01 0.04 0.02 -0.04 1.99 2.02 2rowA13 GLU 15 HG2 -0.00 -0.06 0.05 -0.04 2.34 2.28 2rowA13 GLU 15 HG3 -0.00 -0.00 0.05 -0.04 2.34 2.35 2rowA13 LYS 16 H -0.02 0.02 -0.06 -0.55 8.42 7.81 2rowA13 LYS 16 HA -0.01 0.24 0.86 -0.75 4.32 4.65 2rowA13 LYS 16 HB2 -0.00 -0.07 0.06 -0.04 1.87 1.81 2rowA13 LYS 16 HB3 -0.02 -0.02 0.16 -0.04 1.79 1.87 2rowA13 LYS 16 HG2 0.01 0.06 -0.08 -0.04 1.46 1.41 2rowA13 LYS 16 HG3 0.03 0.03 -0.02 -0.04 1.46 1.46 2rowA13 LYS 16 HD2 0.01 -0.04 -0.00 -0.04 1.69 1.62 2rowA13 LYS 16 HD3 0.02 -0.01 -0.04 -0.04 1.68 1.62 2rowA13 LYS 16 HE2 0.04 0.02 -0.03 -0.04 2.99 2.99 2rowA13 LYS 16 HE3 0.03 -0.03 -0.02 -0.04 2.99 2.93 2rowA13 SER 17 H -0.09 0.30 -0.04 -0.55 8.46 8.09 2rowA13 SER 17 HA -0.13 0.05 0.83 -0.75 4.49 4.49 2rowA13 SER 17 HB2 -0.11 0.02 0.05 -0.04 3.95 3.87 2rowA13 SER 17 HB3 -0.10 0.05 0.09 -0.04 3.93 3.93 2rowA13 ASN 18 H -0.18 0.07 0.16 -0.55 8.53 8.03 2rowA13 ASN 18 HA -0.56 0.06 0.34 -0.75 4.76 3.85 2rowA13 ASN 18 HB2 -0.11 -0.01 0.14 -0.04 2.88 2.87 2rowA13 ASN 18 HB3 -0.08 0.00 -0.01 -0.04 2.79 2.67 2rowA13 ASN 18 HD21 -0.02 -0.07 0.14 -0.04 7.03 7.04 2rowA13 ASN 18 HD22 0.03 0.00 0.03 -0.04 7.74 7.77 2rowA13 TYR 19 H 0.01 0.12 0.12 -0.55 8.29 7.98 2rowA13 TYR 19 HA 0.04 0.33 0.94 -0.75 4.56 5.12 2rowA13 TYR 19 HB2 0.01 -0.10 -0.01 -0.04 3.06 2.92 2rowA13 TYR 19 HB3 0.01 0.10 -0.05 -0.04 2.98 3.00 2rowA13 TYR 19 HD2 0.02 -0.02 0.00 -0.04 7.15 7.11 2rowA13 TYR 19 HE2 0.01 -0.04 -0.02 -0.04 6.85 6.77 2rowA13 ILE 20 H 0.16 0.66 0.08 -0.55 8.25 8.59 2rowA13 ILE 20 HA 0.12 0.02 0.55 -0.75 4.18 4.11 2rowA13 ILE 20 HB 0.30 -0.10 0.03 -0.04 1.89 2.08 2rowA13 ILE 20 HG12 0.04 -0.02 -0.08 -0.04 1.49 1.39 2rowA13 ILE 20 HG13 0.06 0.02 -0.08 -0.04 1.21 1.17 2rowA13 ILE 20 HG23 0.15 0.00 -0.20 -0.04 0.93 0.84 2rowA13 ILE 20 HD13 0.07 0.00 -0.25 -0.04 0.88 0.66 2rowA13 CYS 21 H 0.11 0.14 0.26 -0.55 8.50 8.46 2rowA13 CYS 21 HA 0.04 0.13 0.65 -0.75 4.58 4.65 2rowA13 CYS 21 HB2 0.03 -0.00 0.06 -0.04 2.97 3.03 2rowA13 CYS 21 HB3 0.05 0.03 0.12 -0.04 2.97 3.12 2rowA13 HIS 22 H 0.05 0.42 0.35 -0.55 8.41 8.68 2rowA13 HIS 22 HA 0.07 0.12 0.51 -0.75 4.63 4.57 2rowA13 HIS 22 HB2 0.37 0.07 -0.45 -0.04 3.26 3.21 2rowA13 HIS 22 HB3 0.23 -0.03 -0.11 -0.04 3.20 3.25 2rowA13 HIS 22 HD2 0.32 0.03 -0.12 -0.04 6.97 7.16 2rowA13 HIS 22 HE1 0.07 0.03 0.00 -0.04 7.75 7.80 2rowA13 LYS 23 H -0.58 0.21 0.07 -0.55 8.42 7.56 2rowA13 LYS 23 HA -0.15 0.05 0.40 -0.75 4.32 3.86 2rowA13 LYS 23 HB2 -0.12 0.04 0.07 -0.04 1.87 1.81 2rowA13 LYS 23 HB3 -0.20 0.04 0.11 -0.04 1.79 1.69 2rowA13 LYS 23 HG2 -0.45 0.03 0.01 -0.04 1.46 1.01 2rowA13 LYS 23 HG3 -0.05 -0.08 -0.06 -0.04 1.46 1.24 2rowA13 LYS 23 HD2 0.04 0.18 -0.32 -0.04 1.69 1.54 2rowA13 LYS 23 HD3 -0.04 -0.05 -0.11 -0.04 1.68 1.44 2rowA13 LYS 23 HE2 -0.03 -0.02 0.03 -0.04 2.99 2.93 2rowA13 LYS 23 HE3 -0.11 -0.07 0.01 -0.04 2.99 2.79 2rowA13 GLY 24 H -0.22 0.25 0.41 -0.55 8.43 8.33 2rowA13 GLY 24 HA2 -0.70 0.05 0.37 -0.51 4.01 3.22 2rowA13 GLY 24 HA3 -0.50 0.05 0.43 -0.51 4.01 3.48 2rowA13 HIS 25 H -0.13 0.29 -0.96 -0.55 8.41 7.07 2rowA13 HIS 25 HA -0.36 0.09 0.92 -0.75 4.63 4.53 2rowA13 HIS 25 HB2 -0.15 0.13 -0.25 -0.04 3.26 2.96 2rowA13 HIS 25 HB3 -1.22 -0.01 -0.21 -0.04 3.20 1.71 2rowA13 HIS 25 HD2 -0.27 -0.06 0.14 -0.04 6.97 6.72 2rowA13 HIS 25 HE1 0.13 0.06 -0.13 -0.04 7.75 7.77 2rowA13 GLU 26 H -0.24 0.07 -0.02 -0.55 8.60 7.87 2rowA13 GLU 26 HA -0.14 0.42 0.84 -0.75 4.29 4.66 2rowA13 GLU 26 HB2 -0.09 -0.07 0.01 -0.04 2.09 1.90 2rowA13 GLU 26 HB3 -0.02 0.05 0.08 -0.04 1.99 2.06 2rowA13 GLU 26 HG2 -0.09 0.02 -0.08 -0.04 2.34 2.15 2rowA13 GLU 26 HG3 -0.03 0.07 -0.14 -0.04 2.34 2.19 2rowA13 PHE 27 H -0.41 0.41 -0.05 -0.55 8.34 7.73 2rowA13 PHE 27 HA -0.03 0.04 0.24 -0.75 4.62 4.12 2rowA13 PHE 27 HB2 -0.02 -0.02 -0.10 -0.04 3.15 2.97 2rowA13 PHE 27 HB3 -0.03 -0.03 -0.22 -0.04 3.06 2.74 2rowA13 PHE 27 HD2 -0.13 0.08 -0.17 -0.04 7.28 7.02 2rowA13 PHE 27 HE2 -0.16 0.02 -0.17 -0.04 7.38 7.03 2rowA13 PHE 27 HZ 0.26 0.09 -0.16 -0.04 7.32 7.47 2rowA13 ILE 28 H 0.18 0.29 0.17 -0.55 8.25 8.34 2rowA13 ILE 28 HA 0.07 0.24 0.97 -0.75 4.18 4.71 2rowA13 ILE 28 HB 0.08 -0.12 0.08 -0.04 1.89 1.89 2rowA13 ILE 28 HG12 0.12 -0.04 -0.15 -0.04 1.49 1.37 2rowA13 ILE 28 HG13 0.12 -0.07 -0.06 -0.04 1.21 1.16 2rowA13 ILE 28 HG23 -0.02 0.11 -0.04 -0.04 0.93 0.95 2rowA13 ILE 28 HD13 0.22 0.08 -0.05 -0.04 0.88 1.09 2rowA13 PRO 29 HA 0.02 0.17 0.54 -0.51 4.44 4.66 2rowA13 PRO 29 HB2 -0.02 0.02 0.04 -0.04 2.28 2.29 2rowA13 PRO 29 HB3 -0.01 -0.02 0.06 -0.04 2.02 2.01 2rowA13 PRO 29 HG2 -0.06 0.03 0.16 -0.04 2.03 2.11 2rowA13 PRO 29 HG3 -0.04 -0.05 0.03 -0.04 2.03 1.93 2rowA13 PRO 29 HD2 -0.06 0.47 0.15 -0.04 3.68 4.20 2rowA13 PRO 29 HD3 0.00 -0.00 -0.03 -0.04 3.65 3.58 2rowA13 THR 30 H 0.02 0.83 0.47 -0.55 8.28 9.05 2rowA13 THR 30 HA -0.06 0.12 0.67 -0.75 4.39 4.36 2rowA13 THR 30 HB -0.05 0.13 -0.23 -0.04 4.32 4.12 2rowA13 THR 30 HG23 -0.05 0.00 -0.18 -0.04 1.22 0.96 2rowA13 LEU 31 H -0.16 0.14 0.19 -0.55 8.37 7.99 2rowA13 LEU 31 HA 0.03 0.21 0.93 -0.75 4.35 4.76 2rowA13 LEU 31 HB2 -0.02 -0.04 0.04 -0.04 1.64 1.58 2rowA13 LEU 31 HB3 0.08 0.04 -0.01 -0.04 1.64 1.71 2rowA13 LEU 31 HG -0.01 -0.09 -0.16 -0.04 1.64 1.34 2rowA13 LEU 31 HD13 0.04 0.01 -0.04 -0.04 0.93 0.89 2rowA13 LEU 31 HD23 0.02 0.03 -0.33 -0.04 0.89 0.57 2rowA13 TYR 32 H 0.19 0.26 0.08 -0.55 8.29 8.27 2rowA13 TYR 32 HA 0.09 0.11 0.88 -0.75 4.56 4.88 2rowA13 TYR 32 HB2 0.13 -0.02 0.03 -0.04 3.06 3.17 2rowA13 TYR 32 HB3 0.17 0.12 0.00 -0.04 2.98 3.24 2rowA13 TYR 32 HD2 0.12 -0.05 -0.17 -0.04 7.15 7.02 2rowA13 TYR 32 HE2 0.06 -0.03 -0.19 -0.04 6.85 6.65 2rowA13 HIS 33 H -0.04 0.15 0.12 -0.55 8.41 8.09 2rowA13 HIS 33 HA -0.05 0.34 0.68 -0.75 4.63 4.85 2rowA13 HIS 33 HB2 -0.78 -0.04 0.08 -0.04 3.26 2.48 2rowA13 HIS 33 HB3 -0.34 0.01 0.08 -0.04 3.20 2.90 2rowA13 HIS 33 HD2 -0.08 -0.17 -0.33 -0.04 6.97 6.34 2rowA13 HIS 33 HE1 -0.05 -0.01 0.02 -0.04 7.75 7.66 2rowA13 PHE 34 H 0.02 -0.04 -0.06 -0.55 8.34 7.70 2rowA13 PHE 34 HA 0.28 0.20 0.72 -0.75 4.62 5.07 2rowA13 PHE 34 HB2 0.09 0.02 -0.11 -0.04 3.15 3.12 2rowA13 PHE 34 HB3 0.05 0.06 0.07 -0.04 3.06 3.21 2rowA13 PHE 34 HD2 0.14 0.03 -0.03 -0.04 7.28 7.37 2rowA13 PHE 34 HE2 0.05 0.02 -0.02 -0.04 7.38 7.39 2rowA13 PHE 34 HZ 0.01 0.02 -0.02 -0.04 7.32 7.29 2rowA13 PRO 35 HA -1.34 0.03 0.29 -0.51 4.44 2.91 2rowA13 PRO 35 HB2 -0.46 0.03 0.13 -0.04 2.28 1.94 2rowA13 PRO 35 HB3 -1.26 0.02 0.02 -0.04 2.02 0.76 2rowA13 PRO 35 HG2 -0.30 0.04 0.07 -0.04 2.03 1.80 2rowA13 PRO 35 HG3 -0.91 0.03 0.04 -0.04 2.03 1.15 2rowA13 PRO 35 HD2 0.02 0.11 0.14 -0.04 3.68 3.91 2rowA13 PRO 35 HD3 0.20 0.12 0.19 -0.04 3.65 4.12 2rowA13 THR 36 H -0.14 0.41 0.26 -0.55 8.28 8.26 2rowA13 THR 36 HA -0.18 0.12 0.93 -0.75 4.39 4.51 2rowA13 THR 36 HB -0.11 0.29 0.22 -0.04 4.32 4.68 2rowA13 THR 36 HG23 -0.43 -0.04 -0.21 -0.04 1.22 0.49 2rowA13 ASN 37 H -0.14 0.19 0.11 -0.55 8.53 8.15 2rowA13 ASN 37 HA -0.06 -0.00 0.70 -0.75 4.76 4.64 2rowA13 ASN 37 HB2 -0.06 -0.01 0.15 -0.04 2.88 2.91 2rowA13 ASN 37 HB3 -0.04 0.15 0.02 -0.04 2.79 2.88 2rowA13 ASN 37 HD21 -0.09 0.02 -0.09 -0.04 7.03 6.83 2rowA13 ASN 37 HD22 -0.15 -0.01 -0.11 -0.04 7.74 7.43 2rowA13 CYS 38 H -0.02 0.15 0.18 -0.55 8.50 8.27 2rowA13 CYS 38 HA -0.10 0.25 0.48 -0.75 4.58 4.47 2rowA13 CYS 38 HB2 -0.32 -0.22 0.12 -0.04 2.97 2.51 2rowA13 CYS 38 HB3 -0.06 0.13 0.07 -0.04 2.97 3.07 2rowA13 GLU 39 H -0.01 0.28 0.30 -0.55 8.60 8.62 2rowA13 GLU 39 HA 0.02 0.19 0.60 -0.75 4.29 4.35 2rowA13 GLU 39 HB2 0.06 -0.04 0.11 -0.04 2.09 2.17 2rowA13 GLU 39 HB3 0.08 0.00 -0.05 -0.04 1.99 1.98 2rowA13 GLU 39 HG2 0.04 0.07 0.03 -0.04 2.34 2.44 2rowA13 GLU 39 HG3 0.10 -0.08 0.01 -0.04 2.34 2.32 2rowA13 ALA 40 H -0.00 -0.11 -0.02 -0.55 8.40 7.72 2rowA13 ALA 40 HA -0.08 0.21 0.30 -0.75 4.34 4.02 2rowA13 ALA 40 HB3 -0.45 -0.04 0.05 -0.04 1.41 0.93 2rowA13 CYS 41 H -0.03 -0.07 0.00 -0.55 8.50 7.85 2rowA13 CYS 41 HA 0.02 0.16 0.48 -0.75 4.58 4.48 2rowA13 CYS 41 HB2 0.09 -0.09 0.17 -0.04 2.97 3.10 2rowA13 CYS 41 HB3 0.12 -0.02 0.08 -0.04 2.97 3.12 2rowA13 MET 42 H 0.06 0.03 0.14 -0.55 8.47 8.15 2rowA13 MET 42 HA 0.05 0.28 0.61 -0.75 4.52 4.70 2rowA13 MET 42 HB2 0.04 -0.08 0.08 -0.04 2.15 2.16 2rowA13 MET 42 HB3 0.04 0.01 0.03 -0.04 2.03 2.07 2rowA13 MET 42 HG2 0.02 -0.01 0.01 -0.04 2.63 2.61 2rowA13 MET 42 HG3 0.03 0.13 -0.05 -0.04 2.56 2.62 2rowA13 MET 42 HE3 0.01 0.05 -0.04 -0.04 2.10 2.09 2rowA13 LYS 43 H 0.10 -0.12 -0.02 -0.55 8.42 7.82 2rowA13 LYS 43 HA 0.10 0.07 0.36 -0.75 4.32 4.09 2rowA13 LYS 43 HB2 0.10 -0.13 0.09 -0.04 1.87 1.89 2rowA13 LYS 43 HB3 0.14 0.11 -0.07 -0.04 1.79 1.93 2rowA13 LYS 43 HG2 0.05 -0.02 0.04 -0.04 1.46 1.49 2rowA13 LYS 43 HG3 0.09 0.07 0.09 -0.04 1.46 1.67 2rowA13 LYS 43 HD2 0.05 0.03 0.02 -0.04 1.69 1.75 2rowA13 LYS 43 HD3 0.06 -0.10 0.04 -0.04 1.68 1.65 2rowA13 LYS 43 HE2 0.04 -0.00 0.02 -0.04 2.99 3.01 2rowA13 LYS 43 HE3 0.04 -0.04 0.04 -0.04 2.99 2.98 2rowA13 PRO 44 HA 0.09 0.08 0.46 -0.51 4.44 4.57 2rowA13 PRO 44 HB2 0.48 0.01 -0.11 -0.04 2.28 2.61 2rowA13 PRO 44 HB3 0.10 0.05 0.05 -0.04 2.02 2.17 2rowA13 PRO 44 HG2 0.37 0.01 0.07 -0.04 2.03 2.43 2rowA13 PRO 44 HG3 0.30 0.03 0.05 -0.04 2.03 2.37 2rowA13 PRO 44 HD2 0.16 0.02 0.22 -0.04 3.68 4.04 2rowA13 PRO 44 HD3 0.13 0.16 0.18 -0.04 3.65 4.09 2rowA13 LEU 45 H 0.08 0.54 0.30 -0.55 8.37 8.75 2rowA13 LEU 45 HA 0.32 0.10 0.99 -0.75 4.35 5.00 2rowA13 LEU 45 HB2 -0.16 -0.08 0.02 -0.04 1.64 1.38 2rowA13 LEU 45 HB3 -0.07 0.15 0.11 -0.04 1.64 1.78 2rowA13 LEU 45 HG -0.10 -0.01 0.01 -0.04 1.64 1.50 2rowA13 LEU 45 HD13 -0.43 -0.05 -0.21 -0.04 0.93 0.19 2rowA13 LEU 45 HD23 0.10 0.01 -0.24 -0.04 0.89 0.72 2rowA13 TRP 46 H 0.41 0.31 0.16 -0.55 7.97 8.30 2rowA13 TRP 46 HA 0.12 0.16 0.37 -0.75 4.62 4.52 2rowA13 TRP 46 HB2 0.07 0.00 -0.20 -0.04 3.23 3.06 2rowA13 TRP 46 HB3 0.07 0.12 0.27 -0.04 3.23 3.65 2rowA13 TRP 46 HD1 0.08 -0.12 -0.63 -0.04 7.22 6.51 2rowA13 TRP 46 HE1 0.05 0.01 -0.15 -0.04 10.20 10.07 2rowA13 TRP 46 HE3 0.03 0.14 -0.41 -0.04 7.59 7.31 2rowA13 TRP 46 HZ2 0.01 0.00 -0.07 -0.04 7.44 7.34 2rowA13 TRP 46 HZ3 -0.00 0.03 -0.05 -0.04 7.13 7.07 2rowA13 TRP 46 HH2 -0.01 0.00 -0.04 -0.04 7.19 7.10 2rowA13 HIS 47 H 0.18 0.39 0.03 -0.55 8.41 8.47 2rowA13 HIS 47 HA -0.55 -0.05 0.37 -0.75 4.63 3.64 2rowA13 HIS 47 HB2 -0.09 0.01 -0.45 -0.04 3.26 2.70 2rowA13 HIS 47 HB3 -0.14 -0.08 -0.65 -0.04 3.20 2.29 2rowA13 HIS 47 HD2 -0.30 0.18 0.21 -0.04 6.97 7.02 2rowA13 HIS 47 HE1 -0.02 -0.02 0.05 -0.04 7.75 7.71 2rowA13 MET 48 H -0.68 0.08 0.09 -0.55 8.47 7.42 2rowA13 MET 48 HA -0.33 0.21 0.63 -0.75 4.52 4.28 2rowA13 MET 48 HB2 -0.80 -0.07 0.10 -0.04 2.15 1.34 2rowA13 MET 48 HB3 -0.38 0.04 0.06 -0.04 2.03 1.71 2rowA13 MET 48 HG2 -0.18 0.07 0.03 -0.04 2.63 2.51 2rowA13 MET 48 HG3 -0.48 -0.06 0.01 -0.04 2.56 1.98 2rowA13 MET 48 HE3 -0.75 -0.02 0.05 -0.04 2.10 1.34 2rowA13 PHE 49 H -0.54 -0.03 -0.00 -0.55 8.34 7.21 2rowA13 PHE 49 HA -0.13 0.12 0.48 -0.75 4.62 4.33 2rowA13 PHE 49 HB2 -0.17 -0.10 0.16 -0.04 3.15 3.00 2rowA13 PHE 49 HB3 -0.08 0.06 0.01 -0.04 3.06 3.01 2rowA13 PHE 49 HD2 -0.17 0.03 0.03 -0.04 7.28 7.13 2rowA13 PHE 49 HE2 -0.11 0.01 0.00 -0.04 7.38 7.25 2rowA13 PHE 49 HZ -0.08 0.01 0.00 -0.04 7.32 7.21 2rowA13 LYS 50 H 0.27 0.03 -0.09 -0.55 8.42 8.08 2rowA13 LYS 50 HA 0.02 0.29 0.85 -0.75 4.32 4.73 2rowA13 LYS 50 HB2 0.12 -0.07 0.11 -0.04 1.87 1.99 2rowA13 LYS 50 HB3 0.02 0.04 -0.04 -0.04 1.79 1.78 2rowA13 LYS 50 HG2 0.06 -0.06 -0.42 -0.04 1.46 1.00 2rowA13 LYS 50 HG3 0.02 -0.03 -0.07 -0.04 1.46 1.34 2rowA13 LYS 50 HD2 0.01 0.01 -0.04 -0.04 1.69 1.63 2rowA13 LYS 50 HD3 0.01 0.11 -0.04 -0.04 1.68 1.72 2rowA13 LYS 50 HE2 -0.01 0.00 -0.04 -0.04 2.99 2.90 2rowA13 LYS 50 HE3 -0.01 -0.04 -0.04 -0.04 2.99 2.85 2rowA13 PRO 51 HA 0.07 0.06 0.32 -0.51 4.44 4.38 2rowA13 PRO 51 HB2 0.09 -0.13 -0.03 -0.04 2.28 2.17 2rowA13 PRO 51 HB3 0.04 0.23 -0.05 -0.04 2.02 2.19 2rowA13 PRO 51 HG2 0.05 -0.03 0.04 -0.04 2.03 2.05 2rowA13 PRO 51 HG3 -0.07 0.03 -0.05 -0.04 2.03 1.90 2rowA13 PRO 51 HD2 -0.05 0.09 0.11 -0.04 3.68 3.79 2rowA13 PRO 51 HD3 -0.26 0.28 -0.31 -0.04 3.65 3.32 2rowA13 PRO 52 HA -0.04 0.11 0.39 -0.51 4.44 4.38 2rowA13 PRO 52 HB2 -0.01 -0.07 -0.06 -0.04 2.28 2.10 2rowA13 PRO 52 HB3 -0.12 0.04 0.11 -0.04 2.02 2.01 2rowA13 PRO 52 HG2 0.06 -0.08 0.01 -0.04 2.03 1.99 2rowA13 PRO 52 HG3 -0.11 0.07 0.08 -0.04 2.03 2.03 2rowA13 PRO 52 HD2 0.05 0.03 0.05 -0.04 3.68 3.77 2rowA13 PRO 52 HD3 -0.27 0.27 0.22 -0.04 3.65 3.82 2rowA13 PRO 53 HA 0.01 0.14 0.39 -0.51 4.44 4.48 2rowA13 PRO 53 HB2 -0.00 -0.02 0.16 -0.04 2.28 2.37 2rowA13 PRO 53 HB3 -0.01 0.08 0.11 -0.04 2.02 2.16 2rowA13 PRO 53 HG2 -0.02 -0.13 0.16 -0.04 2.03 2.01 2rowA13 PRO 53 HG3 -0.02 0.08 0.10 -0.04 2.03 2.15 2rowA13 PRO 53 HD2 -0.03 0.04 0.20 -0.04 3.68 3.85 2rowA13 PRO 53 HD3 -0.02 0.20 0.17 -0.04 3.65 3.97 2rowA13 ALA 54 H 0.07 0.48 0.48 -0.55 8.40 8.89 2rowA13 ALA 54 HA 0.04 -0.16 0.65 -0.75 4.34 4.12 2rowA13 ALA 54 HB3 0.20 0.00 -0.06 -0.04 1.41 1.52 2rowA13 LEU 55 H 0.01 0.20 0.03 -0.55 8.37 8.07 2rowA13 LEU 55 HA 0.08 0.43 0.97 -0.75 4.35 5.08 2rowA13 LEU 55 HB2 -0.16 0.01 0.14 -0.04 1.64 1.59 2rowA13 LEU 55 HB3 0.08 -0.09 -0.11 -0.04 1.64 1.48 2rowA13 LEU 55 HG -0.05 -0.00 -0.27 -0.04 1.64 1.28 2rowA13 LEU 55 HD13 -0.15 -0.02 -0.09 -0.04 0.93 0.63 2rowA13 LEU 55 HD23 0.02 0.03 -0.35 -0.04 0.89 0.55 2rowA13 GLU 56 H 0.14 0.84 0.32 -0.55 8.60 9.36 2rowA13 GLU 56 HA 0.16 0.29 0.93 -0.75 4.29 4.92 2rowA13 GLU 56 HB2 0.35 -0.03 -0.07 -0.04 2.09 2.29 2rowA13 GLU 56 HB3 0.16 0.06 0.04 -0.04 1.99 2.22 2rowA13 GLU 56 HG2 0.18 -0.05 -0.07 -0.04 2.34 2.36 2rowA13 GLU 56 HG3 0.26 -0.04 -0.13 -0.04 2.34 2.39 2rowA13 CYS 57 H 0.13 0.51 0.37 -0.55 8.50 8.96 2rowA13 CYS 57 HA -0.02 0.17 0.52 -0.75 4.58 4.50 2rowA13 CYS 57 HB2 -0.21 0.16 0.09 -0.04 2.97 2.97 2rowA13 CYS 57 HB3 0.05 -0.19 0.23 -0.04 2.97 3.01 2rowA13 ARG 58 H 0.02 0.44 0.19 -0.55 8.46 8.55 2rowA13 ARG 58 HA 0.16 0.20 0.69 -0.75 4.34 4.63 2rowA13 ARG 58 HB2 0.10 0.01 0.19 -0.04 1.90 2.17 2rowA13 ARG 58 HB3 0.12 0.08 0.07 -0.04 1.80 2.03 2rowA13 ARG 58 HG2 0.04 0.26 0.15 -0.04 1.67 2.08 2rowA13 ARG 58 HG3 0.03 -0.07 -0.03 -0.04 1.67 1.55 2rowA13 ARG 58 HD2 0.19 0.04 0.02 -0.04 3.22 3.43 2rowA13 ARG 58 HD3 0.08 0.01 -0.00 -0.04 3.22 3.27 2rowA13 ARG 59 H 0.01 -0.13 -0.66 -0.55 8.46 7.12 2rowA13 ARG 59 HA -0.06 0.31 0.82 -0.75 4.34 4.66 2rowA13 ARG 59 HB2 0.02 -0.26 0.13 -0.04 1.90 1.75 2rowA13 ARG 59 HB3 -0.01 0.07 -0.01 -0.04 1.80 1.80 2rowA13 ARG 59 HG2 0.00 0.11 -0.08 -0.04 1.67 1.66 2rowA13 ARG 59 HG3 -0.00 0.01 -0.70 -0.04 1.67 0.93 2rowA13 ARG 59 HD2 -0.04 -0.07 -0.04 -0.04 3.22 3.03 2rowA13 ARG 59 HD3 0.04 -0.08 0.03 -0.04 3.22 3.16 2rowA13 CYS 60 H -0.01 0.03 0.10 -0.55 8.50 8.08 2rowA13 CYS 60 HA -0.19 0.25 0.65 -0.75 4.58 4.53 2rowA13 CYS 60 HB2 0.01 0.15 0.16 -0.04 2.97 3.24 2rowA13 CYS 60 HB3 0.01 -0.29 0.17 -0.04 2.97 2.82 2rowA13 HIS 61 H -0.05 -0.22 -0.30 -0.55 8.41 7.30 2rowA13 HIS 61 HA 0.06 0.19 0.38 -0.75 4.63 4.51 2rowA13 HIS 61 HB2 0.04 0.26 0.34 -0.04 3.26 3.86 2rowA13 HIS 61 HB3 0.05 -0.04 0.05 -0.04 3.20 3.22 2rowA13 HIS 61 HD2 0.03 0.03 -0.10 -0.04 6.97 6.89 2rowA13 HIS 61 HE1 0.04 0.01 -0.12 -0.04 7.75 7.63 2rowA13 ILE 62 H 0.13 0.03 0.24 -0.55 8.25 8.10 2rowA13 ILE 62 HA 0.05 0.21 0.67 -0.75 4.18 4.36 2rowA13 ILE 62 HB 0.08 0.07 0.03 -0.04 1.89 2.04 2rowA13 ILE 62 HG12 0.14 -0.09 -0.11 -0.04 1.49 1.38 2rowA13 ILE 62 HG13 0.06 -0.17 0.15 -0.04 1.21 1.21 2rowA13 ILE 62 HG23 0.10 0.02 -0.31 -0.04 0.93 0.70 2rowA13 ILE 62 HD13 0.16 0.03 -0.12 -0.04 0.88 0.90 2rowA13 LYS 63 H -0.04 0.28 0.16 -0.55 8.42 8.26 2rowA13 LYS 63 HA 0.04 0.36 0.95 -0.75 4.32 4.93 2rowA13 LYS 63 HB2 -0.23 0.04 -0.14 -0.04 1.87 1.49 2rowA13 LYS 63 HB3 -0.13 -0.04 -0.13 -0.04 1.79 1.45 2rowA13 LYS 63 HG2 -1.09 0.05 -0.14 -0.04 1.46 0.23 2rowA13 LYS 63 HG3 -0.07 -0.06 -0.26 -0.04 1.46 1.03 2rowA13 LYS 63 HD2 -0.20 0.09 -0.03 -0.04 1.69 1.51 2rowA13 LYS 63 HD3 -0.38 0.03 -0.07 -0.04 1.68 1.22 2rowA13 LYS 63 HE2 -0.00 -0.28 -0.20 -0.04 2.99 2.46 2rowA13 LYS 63 HE3 -0.05 0.14 -0.00 -0.04 2.99 3.04 2rowA13 CYS 64 H -0.03 0.34 0.21 -0.55 8.50 8.47 2rowA13 CYS 64 HA -0.20 0.00 0.67 -0.75 4.58 4.30 2rowA13 CYS 64 HB2 -0.22 0.10 -0.02 -0.04 2.97 2.79 2rowA13 CYS 64 HB3 -0.05 0.01 -0.00 -0.04 2.97 2.89 2rowA13 HIS 65 H -0.83 0.16 0.12 -0.55 8.41 7.32 2rowA13 HIS 65 HA -0.03 0.11 0.40 -0.75 4.63 4.36 2rowA13 HIS 65 HB2 -0.26 -0.19 -0.00 -0.04 3.26 2.77 2rowA13 HIS 65 HB3 -0.11 0.13 0.06 -0.04 3.20 3.24 2rowA13 HIS 65 HD2 -0.02 0.07 0.05 -0.04 6.97 7.02 2rowA13 HIS 65 HE1 0.33 0.01 -0.03 -0.04 7.75 8.00 2rowA13 LYS 66 H 0.02 0.89 0.46 -0.55 8.42 9.23 2rowA13 LYS 66 HA -0.05 0.04 0.37 -0.75 4.32 3.92 2rowA13 LYS 66 HB2 -0.01 0.11 0.10 -0.04 1.87 2.03 2rowA13 LYS 66 HB3 -0.02 -0.02 0.19 -0.04 1.79 1.89 2rowA13 LYS 66 HG2 -0.02 0.00 -0.06 -0.04 1.46 1.34 2rowA13 LYS 66 HG3 -0.03 -0.14 0.06 -0.04 1.46 1.31 2rowA13 LYS 66 HD2 -0.01 0.03 -0.04 -0.04 1.69 1.63 2rowA13 LYS 66 HD3 -0.01 0.02 -0.01 -0.04 1.68 1.64 2rowA13 LYS 66 HE2 -0.02 -0.06 -0.02 -0.04 2.99 2.85 2rowA13 LYS 66 HE3 -0.01 0.01 -0.04 -0.04 2.99 2.91 2rowA13 ASP 67 H -0.04 0.07 -0.44 -0.55 8.40 7.45 2rowA13 ASP 67 HA -0.07 0.08 0.30 -0.75 4.63 4.19 2rowA13 ASP 67 HB2 -0.29 -0.06 -0.00 -0.04 2.71 2.32 2rowA13 ASP 67 HB3 -0.17 0.06 -0.05 -0.04 2.70 2.50 2rowA13 HIS 68 H -0.16 0.32 -0.25 -0.55 8.41 7.77 2rowA13 HIS 68 HA -0.02 0.03 0.33 -0.75 4.63 4.23 2rowA13 HIS 68 HB2 -0.04 0.16 0.04 -0.04 3.26 3.38 2rowA13 HIS 68 HB3 -0.04 0.01 -0.02 -0.04 3.20 3.11 2rowA13 HIS 68 HD2 0.17 -0.06 0.07 -0.04 6.97 7.10 2rowA13 HIS 68 HE1 -0.00 0.04 -0.01 -0.04 7.75 7.74 2rowA13 MET 69 H -0.05 0.27 -0.29 -0.55 8.47 7.86 2rowA13 MET 69 HA -0.15 0.05 0.48 -0.75 4.52 4.15 2rowA13 MET 69 HB2 -0.26 -0.03 0.03 -0.04 2.15 1.84 2rowA13 MET 69 HB3 -0.10 0.11 0.16 -0.04 2.03 2.16 2rowA13 MET 69 HG2 -0.07 -0.03 -0.07 -0.04 2.63 2.41 2rowA13 MET 69 HG3 -0.08 0.04 -0.31 -0.04 2.56 2.17 2rowA13 MET 69 HE3 -0.28 -0.01 -0.13 -0.04 2.10 1.65 2rowA13 ASP 70 H -0.04 0.70 0.09 -0.55 8.40 8.60 2rowA13 ASP 70 HA -0.02 0.03 0.35 -0.75 4.63 4.23 2rowA13 ASP 70 HB2 -0.03 0.04 0.04 -0.04 2.71 2.72 2rowA13 ASP 70 HB3 -0.03 0.01 -0.05 -0.04 2.70 2.59 2rowA13 LYS 71 H -0.01 0.41 -0.51 -0.55 8.42 7.75 2rowA13 LYS 71 HA 0.00 0.09 0.65 -0.75 4.32 4.31 2rowA13 LYS 71 HB2 0.04 -0.01 -0.03 -0.04 1.87 1.83 2rowA13 LYS 71 HB3 0.02 -0.06 -0.00 -0.04 1.79 1.70 2rowA13 LYS 71 HG2 -0.02 -0.07 -0.09 -0.04 1.46 1.24 2rowA13 LYS 71 HG3 -0.03 -0.12 -0.10 -0.04 1.46 1.17 2rowA13 LYS 71 HD2 -0.01 -0.05 -0.04 -0.04 1.69 1.54 2rowA13 LYS 71 HD3 -0.01 0.04 -0.01 -0.04 1.68 1.66 2rowA13 LYS 71 HE2 -0.02 0.03 -0.07 -0.04 2.99 2.89 2rowA13 LYS 71 HE3 -0.04 -0.06 -0.05 -0.04 2.99 2.80 2rowA13 LYS 72 H 0.01 0.19 -0.31 -0.55 8.42 7.75 2rowA13 LYS 72 HA 0.04 -0.01 0.41 -0.75 4.32 4.01 2rowA13 LYS 72 HB2 0.03 0.06 -0.49 -0.04 1.87 1.44 2rowA13 LYS 72 HB3 0.06 -0.08 0.27 -0.04 1.79 2.00 2rowA13 LYS 72 HG2 0.05 0.12 0.05 -0.04 1.46 1.63 2rowA13 LYS 72 HG3 0.07 -0.05 -0.02 -0.04 1.46 1.42 2rowA13 LYS 72 HD2 0.11 -0.04 -0.03 -0.04 1.69 1.69 2rowA13 LYS 72 HD3 0.24 -0.00 -0.03 -0.04 1.68 1.84 2rowA13 LYS 72 HE2 0.28 0.01 -0.00 -0.04 2.99 3.23 2rowA13 LYS 72 HE3 0.11 -0.01 -0.01 -0.04 2.99 3.04 2rowA13 GLU 73 H 0.06 0.35 0.13 -0.55 8.60 8.59 2rowA13 GLU 73 HA 0.04 0.18 0.82 -0.75 4.29 4.58 2rowA13 GLU 73 HB2 0.00 -0.05 0.13 -0.04 2.09 2.13 2rowA13 GLU 73 HB3 0.01 -0.08 0.04 -0.04 1.99 1.91 2rowA13 GLU 73 HG2 0.07 0.14 -0.22 -0.04 2.34 2.29 2rowA13 GLU 73 HG3 0.16 0.04 -0.02 -0.04 2.34 2.48 2rowA13 GLU 74 H 0.03 0.22 0.17 -0.55 8.60 8.47 2rowA13 GLU 74 HA 0.05 0.13 0.35 -0.75 4.29 4.06 2rowA13 GLU 74 HB2 0.02 0.05 0.08 -0.04 2.09 2.19 2rowA13 GLU 74 HB3 0.03 0.03 0.13 -0.04 1.99 2.13 2rowA13 GLU 74 HG2 0.02 -0.08 0.08 -0.04 2.34 2.31 2rowA13 GLU 74 HG3 0.01 0.06 -0.26 -0.04 2.34 2.12 2rowA13 ILE 75 H -0.01 -0.06 -0.53 -0.55 8.25 7.10 2rowA13 ILE 75 HA -0.01 0.06 0.24 -0.75 4.18 3.72 2rowA13 ILE 75 HB -0.08 0.12 -0.09 -0.04 1.89 1.79 2rowA13 ILE 75 HG12 -0.11 -0.05 -0.13 -0.04 1.49 1.15 2rowA13 ILE 75 HG13 -0.25 0.02 -0.28 -0.04 1.21 0.66 2rowA13 ILE 75 HG23 -0.02 -0.02 -0.03 -0.04 0.93 0.82 2rowA13 ILE 75 HD13 -0.43 -0.03 -0.08 -0.04 0.88 0.31 2rowA13 ILE 76 H 0.01 0.35 -0.56 -0.55 8.25 7.50 2rowA13 ILE 76 HA 0.05 -0.02 0.46 -0.75 4.18 3.92 2rowA13 ILE 76 HB 0.18 0.05 0.01 -0.04 1.89 2.10 2rowA13 ILE 76 HG12 -0.08 -0.10 -0.06 -0.04 1.49 1.21 2rowA13 ILE 76 HG13 -0.04 0.07 0.02 -0.04 1.21 1.22 2rowA13 ILE 76 HG23 0.30 0.01 -0.15 -0.04 0.93 1.06 2rowA13 ILE 76 HD13 -0.06 -0.02 -0.15 -0.04 0.88 0.60 2rowA13 ALA 77 H 0.14 0.07 0.14 -0.55 8.40 8.20 2rowA13 ALA 77 HA 0.05 0.21 0.89 -0.75 4.34 4.74 2rowA13 ALA 77 HB3 0.04 0.02 0.03 -0.04 1.41 1.46 2rowA13 PRO 78 HA -0.18 0.30 0.43 -0.51 4.44 4.48 2rowA13 PRO 78 HB2 -0.11 0.08 -0.05 -0.04 2.28 2.16 2rowA13 PRO 78 HB3 -0.10 -0.02 0.02 -0.04 2.02 1.88 2rowA13 PRO 78 HG2 -0.00 0.04 0.01 -0.04 2.03 2.04 2rowA13 PRO 78 HG3 0.00 -0.00 0.04 -0.04 2.03 2.04 2rowA13 PRO 78 HD2 0.01 0.09 0.20 -0.04 3.68 3.93 2rowA13 PRO 78 HD3 -0.01 0.14 0.18 -0.04 3.65 3.91 2rowA13 CYS 79 H -0.60 0.21 -0.06 -0.55 8.50 7.50 2rowA13 CYS 79 HA -0.75 0.01 0.39 -0.75 4.58 3.47 2rowA13 CYS 79 HB2 -0.51 0.13 0.28 -0.04 2.97 2.83 2rowA13 CYS 79 HB3 -0.23 0.02 0.15 -0.04 2.97 2.87 2rowA13 LYS 80 H -0.05 0.07 0.21 -0.55 8.42 8.09 2rowA13 LYS 80 HA 0.03 0.25 0.72 -0.75 4.32 4.56 2rowA13 LYS 80 HB2 0.03 0.04 0.05 -0.04 1.87 1.95 2rowA13 LYS 80 HB3 0.02 0.12 0.09 -0.04 1.79 1.97 2rowA13 LYS 80 HG2 0.03 -0.03 0.15 -0.04 1.46 1.57 2rowA13 LYS 80 HG3 0.01 -0.10 0.11 -0.04 1.46 1.44 2rowA13 LYS 80 HD2 0.03 0.05 0.03 -0.04 1.69 1.75 2rowA13 LYS 80 HD3 0.03 0.07 0.04 -0.04 1.68 1.78 2rowA13 LYS 80 HE2 0.01 -0.04 0.01 -0.04 2.99 2.93 2rowA13 LYS 80 HE3 0.02 -0.00 -0.02 -0.04 2.99 2.95 2rowA13 VAL 81 H -0.00 0.04 0.10 -0.55 8.24 7.83 2rowA13 VAL 81 HA 0.01 0.14 0.41 -0.75 4.13 3.93 2rowA13 VAL 81 HB -0.02 0.11 0.01 -0.04 2.12 2.18 2rowA13 VAL 81 HG13 -0.03 0.01 0.02 -0.04 0.97 0.92 2rowA13 VAL 81 HG23 -0.02 -0.01 -0.22 -0.04 0.95 0.66 2rowA13 TYR 82 H 0.04 -0.01 -0.74 -0.55 8.29 7.03 2rowA13 TYR 82 HA -0.13 0.07 0.29 -0.75 4.56 4.03 2rowA13 TYR 82 HB2 -0.21 -0.03 0.04 -0.04 3.06 2.81 2rowA13 TYR 82 HB3 -0.37 0.12 -0.08 -0.04 2.98 2.61 2rowA13 TYR 82 HD2 -0.45 0.01 -0.03 -0.04 7.15 6.63 2rowA13 TYR 82 HE2 -0.19 -0.01 -0.00 -0.04 6.85 6.60 2rowA13 TYR 83 H 0.05 0.20 -0.44 -0.55 8.29 7.55 2rowA13 TYR 83 HA -0.15 0.18 0.84 -0.75 4.56 4.69 2rowA13 TYR 83 HB2 -0.01 0.06 0.09 -0.04 3.06 3.16 2rowA13 TYR 83 HB3 -0.03 -0.01 -0.05 -0.04 2.98 2.84 2rowA13 TYR 83 HD2 -0.05 0.05 0.02 -0.04 7.15 7.13 2rowA13 TYR 83 HE2 -0.01 -0.01 -0.02 -0.04 6.85 6.77 2rowA13 ASP 84 H 0.09 0.33 0.04 -0.55 8.40 8.31 2rowA13 ASP 84 HA 0.03 0.07 0.21 -0.75 4.63 4.18 2rowA13 ASP 84 HB2 0.04 0.07 0.07 -0.04 2.71 2.84 2rowA13 ASP 84 HB3 0.02 -0.02 0.05 -0.04 2.70 2.70