============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. TYR 4 0.840 -6.744 -5.969 -14.466 -99.200 -91.000 TYR 5 0.840 -1.666 -8.759 -8.505 -99.200 -91.000 HIS 13 0.900 0.879 -11.351 -1.458 -99.200 -91.000 TRP 20 1.040 1.484 -7.577 -2.477 -99.200 -91.000 TRP6 20 1.020 0.541 -8.883 -4.254 -99.200 -91.000 HIS 24 0.900 -6.884 7.052 -4.564 -99.200 -91.000 TYR 25 0.840 -12.026 1.502 -7.275 -99.200 -91.000 TYR 28 0.840 -0.148 1.839 -5.665 -99.200 -91.000 PHE 33 1.000 9.248 3.478 0.086 -99.200 -91.000 HIS 37 0.900 4.981 5.090 4.597 -99.200 -91.000 PHE 56 1.000 -1.723 7.434 -1.107 -99.200 -91.000 HIS 61 0.900 0.565 9.271 1.535 -99.200 -91.000 PHE 72 1.000 8.005 1.042 -3.686 -99.200 -91.000 HIS 78 0.900 -10.188 -10.742 -10.980 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1f03A1 ALA 3 HA -0.03 0.01 0.14 -0.75 4.34 3.70 1f03A1 ALA 3 HB3 -0.03 -0.04 0.09 -0.04 1.41 1.39 1f03A1 VAL 4 H -0.08 0.01 0.12 -0.55 8.24 7.74 1f03A1 VAL 4 HA -0.17 0.21 0.80 -0.75 4.13 4.22 1f03A1 VAL 4 HB -0.16 0.00 0.12 -0.04 2.12 2.04 1f03A1 VAL 4 HG13 -0.26 -0.03 -0.10 -0.04 0.97 0.54 1f03A1 VAL 4 HG23 -0.39 0.01 0.04 -0.04 0.95 0.57 1f03A1 LYS 5 H -0.37 0.32 0.23 -0.55 8.42 8.05 1f03A1 LYS 5 HA -0.21 0.06 0.53 -0.75 4.32 3.95 1f03A1 LYS 5 HB2 -0.11 0.13 -0.15 -0.04 1.87 1.70 1f03A1 LYS 5 HB3 -0.25 0.03 0.03 -0.04 1.79 1.56 1f03A1 LYS 5 HG2 -0.32 0.12 -0.03 -0.04 1.46 1.18 1f03A1 LYS 5 HG3 -0.07 -0.06 0.13 -0.04 1.46 1.42 1f03A1 LYS 5 HD2 0.01 0.04 -0.01 -0.04 1.69 1.69 1f03A1 LYS 5 HD3 0.09 -0.00 -0.03 -0.04 1.68 1.70 1f03A1 LYS 5 HE2 0.09 -0.02 0.01 -0.04 2.99 3.04 1f03A1 LYS 5 HE3 0.04 -0.03 0.03 -0.04 2.99 3.00 1f03A1 TYR 6 H -0.03 0.15 0.14 -0.55 8.29 7.99 1f03A1 TYR 6 HA -0.32 0.19 0.88 -0.75 4.56 4.55 1f03A1 TYR 6 HB2 -0.09 -0.06 -0.00 -0.04 3.06 2.87 1f03A1 TYR 6 HB3 -0.09 0.03 -0.26 -0.04 2.98 2.62 1f03A1 TYR 6 HD2 -0.13 0.06 -0.17 -0.04 7.15 6.88 1f03A1 TYR 6 HE2 -0.09 0.03 -0.06 -0.04 6.85 6.69 1f03A1 TYR 7 H 0.11 0.68 0.31 -0.55 8.29 8.84 1f03A1 TYR 7 HA 0.15 0.13 0.83 -0.75 4.56 4.91 1f03A1 TYR 7 HB2 0.11 -0.01 -0.05 -0.04 3.06 3.07 1f03A1 TYR 7 HB3 0.23 -0.03 -0.03 -0.04 2.98 3.12 1f03A1 TYR 7 HD2 0.01 -0.05 -0.14 -0.04 7.15 6.93 1f03A1 TYR 7 HE2 -0.09 -0.00 -0.30 -0.04 6.85 6.42 1f03A1 THR 8 H 0.15 0.17 0.16 -0.55 8.28 8.21 1f03A1 THR 8 HA 0.10 0.08 0.66 -0.75 4.39 4.48 1f03A1 THR 8 HB -0.02 0.01 0.14 -0.04 4.32 4.41 1f03A1 THR 8 HG23 -0.31 0.05 0.05 -0.04 1.22 0.98 1f03A1 LEU 9 H 0.07 0.19 0.18 -0.55 8.37 8.25 1f03A1 LEU 9 HA 0.09 0.12 0.41 -0.75 4.35 4.21 1f03A1 LEU 9 HB2 0.05 -0.01 0.19 -0.04 1.64 1.82 1f03A1 LEU 9 HB3 0.04 0.07 0.03 -0.04 1.64 1.74 1f03A1 LEU 9 HG 0.07 -0.05 0.05 -0.04 1.64 1.68 1f03A1 LEU 9 HD13 0.04 0.02 0.04 -0.04 0.93 0.99 1f03A1 LEU 9 HD23 0.06 0.00 0.09 -0.04 0.89 1.00 1f03A1 GLU 10 H 0.03 0.02 -0.19 -0.55 8.60 7.91 1f03A1 GLU 10 HA 0.02 0.15 0.37 -0.75 4.29 4.08 1f03A1 GLU 10 HB2 0.01 0.04 0.09 -0.04 2.09 2.18 1f03A1 GLU 10 HB3 0.00 -0.13 0.09 -0.04 1.99 1.91 1f03A1 GLU 10 HG2 -0.00 0.03 -0.02 -0.04 2.34 2.30 1f03A1 GLU 10 HG3 0.00 0.03 -0.21 -0.04 2.34 2.12 1f03A1 GLU 11 H 0.04 -0.03 -0.13 -0.55 8.60 7.93 1f03A1 GLU 11 HA 0.00 0.09 0.35 -0.75 4.29 3.98 1f03A1 GLU 11 HB2 0.13 -0.21 0.17 -0.04 2.09 2.13 1f03A1 GLU 11 HB3 0.09 0.10 -0.03 -0.04 1.99 2.11 1f03A1 GLU 11 HG2 0.11 0.03 0.06 -0.04 2.34 2.50 1f03A1 GLU 11 HG3 0.04 0.08 0.04 -0.04 2.34 2.46 1f03A1 ILE 12 H 0.12 0.51 -0.33 -0.55 8.25 7.99 1f03A1 ILE 12 HA 0.15 0.02 0.28 -0.75 4.18 3.87 1f03A1 ILE 12 HB 0.14 0.08 -0.06 -0.04 1.89 2.01 1f03A1 ILE 12 HG12 0.32 -0.02 -0.18 -0.04 1.49 1.56 1f03A1 ILE 12 HG13 0.28 -0.04 -0.19 -0.04 1.21 1.23 1f03A1 ILE 12 HG23 0.22 -0.03 -0.35 -0.04 0.93 0.74 1f03A1 ILE 12 HD13 0.18 -0.02 -0.35 -0.04 0.88 0.64 1f03A1 GLN 13 H 0.06 0.51 -0.17 -0.55 8.47 8.32 1f03A1 GLN 13 HA 0.04 0.13 0.49 -0.75 4.36 4.26 1f03A1 GLN 13 HB2 0.03 0.00 0.30 -0.04 2.15 2.44 1f03A1 GLN 13 HB3 0.01 -0.09 0.03 -0.04 2.02 1.93 1f03A1 GLN 13 HG2 0.04 0.12 0.16 -0.04 2.40 2.68 1f03A1 GLN 13 HG3 0.03 -0.18 0.02 -0.04 2.39 2.22 1f03A1 GLN 13 HE21 0.03 -0.13 0.02 -0.04 6.97 6.85 1f03A1 GLN 13 HE22 0.02 0.00 -0.02 -0.04 7.69 7.65 1f03A1 LYS 14 H 0.01 0.46 -0.20 -0.55 8.42 8.13 1f03A1 LYS 14 HA -0.04 -0.03 0.29 -0.75 4.32 3.79 1f03A1 LYS 14 HB2 0.02 0.11 0.07 -0.04 1.87 2.03 1f03A1 LYS 14 HB3 -0.08 -0.08 0.12 -0.04 1.79 1.72 1f03A1 LYS 14 HG2 -0.02 -0.05 0.02 -0.04 1.46 1.37 1f03A1 LYS 14 HG3 -0.00 0.15 0.02 -0.04 1.46 1.59 1f03A1 LYS 14 HD2 -0.02 -0.01 -0.01 -0.04 1.69 1.61 1f03A1 LYS 14 HD3 -0.04 -0.01 0.01 -0.04 1.68 1.60 1f03A1 LYS 14 HE2 -0.01 0.00 -0.05 -0.04 2.99 2.89 1f03A1 LYS 14 HE3 -0.01 -0.08 -0.15 -0.04 2.99 2.71 1f03A1 HIS 15 H 0.02 0.53 -0.87 -0.55 8.41 7.54 1f03A1 HIS 15 HA -0.30 0.03 0.86 -0.75 4.63 4.47 1f03A1 HIS 15 HB2 -0.53 0.11 0.21 -0.04 3.26 3.02 1f03A1 HIS 15 HB3 -0.79 -0.16 0.09 -0.04 3.20 2.29 1f03A1 HIS 15 HD2 -0.52 0.11 -0.13 -0.04 6.97 6.39 1f03A1 HIS 15 HE1 -0.71 -0.01 -0.05 -0.04 7.75 6.93 1f03A1 ASN 16 H -0.06 0.18 -0.11 -0.55 8.53 7.99 1f03A1 ASN 16 HA 0.03 0.07 0.85 -0.75 4.76 4.96 1f03A1 ASN 16 HB2 0.02 0.12 -0.01 -0.04 2.88 2.97 1f03A1 ASN 16 HB3 0.02 0.08 -0.14 -0.04 2.79 2.71 1f03A1 ASN 16 HD21 -0.00 0.52 0.09 -0.04 7.03 7.59 1f03A1 ASN 16 HD22 -0.02 -0.16 -0.04 -0.04 7.74 7.48 1f03A1 ASN 17 H -0.07 0.21 0.21 -0.55 8.53 8.34 1f03A1 ASN 17 HA -0.02 0.20 0.87 -0.75 4.76 5.06 1f03A1 ASN 17 HB2 -0.03 0.09 -0.19 -0.04 2.88 2.70 1f03A1 ASN 17 HB3 -0.05 0.03 0.01 -0.04 2.79 2.73 1f03A1 ASN 17 HD21 -0.03 0.03 -0.03 -0.04 7.03 6.96 1f03A1 ASN 17 HD22 -0.02 -0.01 -0.00 -0.04 7.74 7.67 1f03A1 SER 18 H -0.02 0.19 0.11 -0.55 8.46 8.20 1f03A1 SER 18 HA -0.02 0.04 0.32 -0.75 4.49 4.08 1f03A1 SER 18 HB2 -0.04 0.05 -0.21 -0.04 3.95 3.71 1f03A1 SER 18 HB3 -0.03 0.03 0.12 -0.04 3.93 4.01 1f03A1 LYS 19 H -0.04 0.34 -0.01 -0.55 8.42 8.16 1f03A1 LYS 19 HA -0.02 0.08 0.78 -0.75 4.32 4.40 1f03A1 LYS 19 HB2 -0.08 -0.02 -0.30 -0.04 1.87 1.42 1f03A1 LYS 19 HB3 -0.12 0.01 -0.06 -0.04 1.79 1.57 1f03A1 LYS 19 HG2 -0.04 -0.04 0.06 -0.04 1.46 1.40 1f03A1 LYS 19 HG3 -0.04 0.13 0.02 -0.04 1.46 1.53 1f03A1 LYS 19 HD2 -0.08 -0.01 -0.06 -0.04 1.69 1.51 1f03A1 LYS 19 HD3 -0.09 -0.01 -0.04 -0.04 1.68 1.49 1f03A1 LYS 19 HE2 -0.03 -0.01 0.00 -0.04 2.99 2.91 1f03A1 LYS 19 HE3 -0.03 0.01 -0.00 -0.04 2.99 2.92 1f03A1 SER 20 H -0.10 0.50 0.17 -0.55 8.46 8.49 1f03A1 SER 20 HA 0.07 0.07 0.81 -0.75 4.49 4.69 1f03A1 SER 20 HB2 -0.47 0.03 0.19 -0.04 3.95 3.65 1f03A1 SER 20 HB3 -0.20 0.01 0.01 -0.04 3.93 3.71 1f03A1 THR 21 H 0.12 0.08 -0.04 -0.55 8.28 7.89 1f03A1 THR 21 HA 0.09 0.28 0.66 -0.75 4.39 4.67 1f03A1 THR 21 HB 0.07 -0.17 0.01 -0.04 4.32 4.18 1f03A1 THR 21 HG23 0.03 0.04 -0.21 -0.04 1.22 1.04 1f03A1 TRP 22 H 0.28 0.88 0.18 -0.55 7.97 8.76 1f03A1 TRP 22 HA -0.02 0.27 0.95 -0.75 4.62 5.07 1f03A1 TRP 22 HB2 -0.03 0.23 0.14 -0.04 3.23 3.52 1f03A1 TRP 22 HB3 -0.10 -0.11 0.05 -0.04 3.23 3.03 1f03A1 TRP 22 HD1 0.03 -0.13 -0.41 -0.04 7.22 6.67 1f03A1 TRP 22 HE1 0.04 -0.03 -0.04 -0.04 10.20 10.14 1f03A1 TRP 22 HE3 -0.45 -0.05 -0.13 -0.04 7.59 6.93 1f03A1 TRP 22 HZ2 -0.19 0.02 -0.05 -0.04 7.44 7.18 1f03A1 TRP 22 HZ3 -1.06 -0.09 -0.17 -0.04 7.13 5.78 1f03A1 TRP 22 HH2 -0.73 0.01 -0.09 -0.04 7.19 6.35 1f03A1 LEU 23 H 0.10 0.31 0.27 -0.55 8.37 8.50 1f03A1 LEU 23 HA 0.10 0.00 0.42 -0.75 4.35 4.12 1f03A1 LEU 23 HB2 0.02 -0.01 0.08 -0.04 1.64 1.69 1f03A1 LEU 23 HB3 0.05 0.18 0.21 -0.04 1.64 2.04 1f03A1 LEU 23 HG 0.03 -0.00 -0.42 -0.04 1.64 1.21 1f03A1 LEU 23 HD13 -0.06 -0.04 -0.25 -0.04 0.93 0.54 1f03A1 LEU 23 HD23 -0.03 0.02 -0.20 -0.04 0.89 0.64 1f03A1 ILE 24 H 0.05 0.75 0.26 -0.55 8.25 8.76 1f03A1 ILE 24 HA 0.06 0.32 0.70 -0.75 4.18 4.51 1f03A1 ILE 24 HB 0.06 -0.04 -0.16 -0.04 1.89 1.71 1f03A1 ILE 24 HG12 0.10 0.03 -0.29 -0.04 1.49 1.29 1f03A1 ILE 24 HG13 0.09 0.01 -0.42 -0.04 1.21 0.85 1f03A1 ILE 24 HG23 0.11 -0.04 -0.25 -0.04 0.93 0.71 1f03A1 ILE 24 HD13 0.10 -0.02 -0.19 -0.04 0.88 0.73 1f03A1 LEU 25 H 0.12 0.91 0.22 -0.55 8.37 9.08 1f03A1 LEU 25 HA -0.22 -0.07 0.72 -0.75 4.35 4.02 1f03A1 LEU 25 HB2 -0.15 0.12 0.08 -0.04 1.64 1.64 1f03A1 LEU 25 HB3 -0.33 0.03 -0.02 -0.04 1.64 1.28 1f03A1 LEU 25 HG -0.93 0.01 -0.05 -0.04 1.64 0.63 1f03A1 LEU 25 HD13 -0.18 -0.04 -0.44 -0.04 0.93 0.23 1f03A1 LEU 25 HD23 -1.09 0.03 -0.12 -0.04 0.89 -0.33 1f03A1 HIS 26 H -0.38 0.07 0.09 -0.55 8.41 7.65 1f03A1 HIS 26 HA -0.31 0.03 0.34 -0.75 4.63 3.93 1f03A1 HIS 26 HB2 -0.02 0.16 -0.00 -0.04 3.26 3.36 1f03A1 HIS 26 HB3 -0.10 0.05 0.15 -0.04 3.20 3.25 1f03A1 HIS 26 HD2 -0.07 0.07 -0.25 -0.04 6.97 6.67 1f03A1 HIS 26 HE1 0.08 0.03 -0.03 -0.04 7.75 7.79 1f03A1 TYR 27 H 0.00 -0.02 -0.23 -0.55 8.29 7.49 1f03A1 TYR 27 HA 0.04 -0.05 0.22 -0.75 4.56 4.02 1f03A1 TYR 27 HB2 0.06 0.24 0.11 -0.04 3.06 3.42 1f03A1 TYR 27 HB3 0.05 -0.04 0.18 -0.04 2.98 3.13 1f03A1 TYR 27 HD2 0.04 0.02 -0.04 -0.04 7.15 7.13 1f03A1 TYR 27 HE2 0.03 0.02 -0.03 -0.04 6.85 6.83 1f03A1 LYS 28 H 0.12 0.46 -0.54 -0.55 8.42 7.90 1f03A1 LYS 28 HA -0.06 0.07 1.01 -0.75 4.32 4.58 1f03A1 LYS 28 HB2 0.12 0.13 0.13 -0.04 1.87 2.20 1f03A1 LYS 28 HB3 -0.32 0.06 0.06 -0.04 1.79 1.56 1f03A1 LYS 28 HG2 -0.02 -0.02 -0.01 -0.04 1.46 1.37 1f03A1 LYS 28 HG3 0.09 0.06 -0.20 -0.04 1.46 1.37 1f03A1 LYS 28 HD2 0.10 0.00 0.01 -0.04 1.69 1.76 1f03A1 LYS 28 HD3 0.02 0.00 -0.01 -0.04 1.68 1.65 1f03A1 LYS 28 HE2 0.07 0.05 0.02 -0.04 2.99 3.09 1f03A1 LYS 28 HE3 0.03 -0.03 -0.00 -0.04 2.99 2.95 1f03A1 VAL 29 H -0.24 0.64 0.34 -0.55 8.24 8.43 1f03A1 VAL 29 HA -0.11 0.26 0.81 -0.75 4.13 4.33 1f03A1 VAL 29 HB -0.19 -0.05 -0.09 -0.04 2.12 1.76 1f03A1 VAL 29 HG13 -0.24 -0.00 -0.17 -0.04 0.97 0.51 1f03A1 VAL 29 HG23 0.10 -0.04 -0.38 -0.04 0.95 0.59 1f03A1 TYR 30 H -0.07 0.55 0.32 -0.55 8.29 8.55 1f03A1 TYR 30 HA -0.20 0.33 0.89 -0.75 4.56 4.82 1f03A1 TYR 30 HB2 -0.18 -0.05 0.04 -0.04 3.06 2.82 1f03A1 TYR 30 HB3 -0.16 0.05 -0.17 -0.04 2.98 2.66 1f03A1 TYR 30 HD2 -0.11 0.08 -0.26 -0.04 7.15 6.82 1f03A1 TYR 30 HE2 -0.09 0.05 -0.30 -0.04 6.85 6.47 1f03A1 ASP 31 H -0.22 0.53 0.22 -0.55 8.40 8.38 1f03A1 ASP 31 HA -0.05 0.18 0.93 -0.75 4.63 4.94 1f03A1 ASP 31 HB2 -0.66 0.00 0.09 -0.04 2.71 2.11 1f03A1 ASP 31 HB3 -0.06 0.10 0.19 -0.04 2.70 2.88 1f03A1 LEU 32 H 0.01 0.61 0.17 -0.55 8.37 8.61 1f03A1 LEU 32 HA -0.55 0.20 0.71 -0.75 4.35 3.96 1f03A1 LEU 32 HB2 -0.14 0.06 -0.03 -0.04 1.64 1.49 1f03A1 LEU 32 HB3 -0.29 -0.05 0.05 -0.04 1.64 1.31 1f03A1 LEU 32 HG -0.27 0.01 -0.72 -0.04 1.64 0.63 1f03A1 LEU 32 HD13 -0.16 0.03 -0.17 -0.04 0.93 0.59 1f03A1 LEU 32 HD23 -0.72 0.00 -0.11 -0.04 0.89 0.02 1f03A1 THR 33 H 0.10 0.20 -0.06 -0.55 8.28 7.96 1f03A1 THR 33 HA 0.06 0.09 0.25 -0.75 4.39 4.04 1f03A1 THR 33 HB 0.19 -0.01 0.18 -0.04 4.32 4.63 1f03A1 THR 33 HG23 0.12 0.03 0.03 -0.04 1.22 1.36 1f03A1 LYS 34 H 0.12 0.14 -0.23 -0.55 8.42 7.89 1f03A1 LYS 34 HA 0.10 0.14 0.52 -0.75 4.32 4.32 1f03A1 LYS 34 HB2 0.14 -0.00 0.05 -0.04 1.87 2.03 1f03A1 LYS 34 HB3 0.21 0.06 -0.05 -0.04 1.79 1.96 1f03A1 LYS 34 HG2 0.11 -0.01 0.11 -0.04 1.46 1.63 1f03A1 LYS 34 HG3 0.09 0.01 0.04 -0.04 1.46 1.57 1f03A1 LYS 34 HD2 0.10 0.01 0.00 -0.04 1.69 1.77 1f03A1 LYS 34 HD3 0.12 0.02 -0.00 -0.04 1.68 1.77 1f03A1 LYS 34 HE2 0.07 -0.01 0.02 -0.04 2.99 3.02 1f03A1 LYS 34 HE3 0.06 0.00 0.01 -0.04 2.99 3.03 1f03A1 PHE 35 H 0.12 0.43 -0.70 -0.55 8.34 7.64 1f03A1 PHE 35 HA 0.05 0.10 0.58 -0.75 4.62 4.59 1f03A1 PHE 35 HB2 -0.48 -0.04 -0.05 -0.04 3.15 2.54 1f03A1 PHE 35 HB3 -0.32 0.14 -0.02 -0.04 3.06 2.83 1f03A1 PHE 35 HD2 0.03 0.03 -0.07 -0.04 7.28 7.23 1f03A1 PHE 35 HE2 0.20 0.00 -0.08 -0.04 7.38 7.47 1f03A1 PHE 35 HZ 0.19 0.00 -0.09 -0.04 7.32 7.37 1f03A1 LEU 36 H 0.05 0.30 -0.25 -0.55 8.37 7.92 1f03A1 LEU 36 HA -0.00 0.09 0.32 -0.75 4.35 4.00 1f03A1 LEU 36 HB2 0.02 0.00 0.12 -0.04 1.64 1.74 1f03A1 LEU 36 HB3 0.01 -0.08 -0.00 -0.04 1.64 1.53 1f03A1 LEU 36 HG 0.03 0.09 0.10 -0.04 1.64 1.82 1f03A1 LEU 36 HD13 0.02 -0.01 -0.03 -0.04 0.93 0.87 1f03A1 LEU 36 HD23 0.01 -0.01 -0.04 -0.04 0.89 0.81 1f03A1 GLU 37 H -0.01 0.15 -0.13 -0.55 8.60 8.06 1f03A1 GLU 37 HA -0.03 0.01 0.43 -0.75 4.29 3.95 1f03A1 GLU 37 HB2 -0.01 0.02 0.01 -0.04 2.09 2.07 1f03A1 GLU 37 HB3 -0.02 0.04 -0.03 -0.04 1.99 1.93 1f03A1 GLU 37 HG2 -0.01 -0.02 0.02 -0.04 2.34 2.30 1f03A1 GLU 37 HG3 0.00 -0.04 0.02 -0.04 2.34 2.29 1f03A1 GLU 38 H -0.14 0.01 -0.45 -0.55 8.60 7.47 1f03A1 GLU 38 HA -0.16 0.02 0.27 -0.75 4.29 3.66 1f03A1 GLU 38 HB2 -0.72 0.05 0.08 -0.04 2.09 1.45 1f03A1 GLU 38 HB3 -0.33 -0.02 0.00 -0.04 1.99 1.60 1f03A1 GLU 38 HG2 -0.02 -0.03 -0.02 -0.04 2.34 2.22 1f03A1 GLU 38 HG3 0.02 0.06 0.07 -0.04 2.34 2.44 1f03A1 HIS 39 H -0.40 0.57 -0.26 -0.55 8.41 7.77 1f03A1 HIS 39 HA -0.49 0.01 0.29 -0.75 4.63 3.69 1f03A1 HIS 39 HB2 -0.21 0.02 0.01 -0.04 3.26 3.04 1f03A1 HIS 39 HB3 -0.15 0.16 0.07 -0.04 3.20 3.23 1f03A1 HIS 39 HD2 0.23 -0.01 -0.09 -0.04 6.97 7.05 1f03A1 HIS 39 HE1 0.10 0.02 -0.12 -0.04 7.75 7.71 1f03A1 PRO 40 HA -0.18 0.10 0.39 -0.51 4.44 4.24 1f03A1 PRO 40 HB2 -0.11 -0.01 0.23 -0.04 2.28 2.34 1f03A1 PRO 40 HB3 -0.10 0.07 0.14 -0.04 2.02 2.08 1f03A1 PRO 40 HG2 -0.12 0.00 0.07 -0.04 2.03 1.94 1f03A1 PRO 40 HG3 -0.03 -0.00 0.10 -0.04 2.03 2.05 1f03A1 PRO 40 HD2 -0.07 0.02 0.11 -0.04 3.68 3.71 1f03A1 PRO 40 HD3 -0.13 0.30 0.28 -0.04 3.65 4.07 1f03A1 GLY 41 H -0.54 0.54 -0.43 -0.55 8.43 7.45 1f03A1 GLY 41 HA2 -0.16 0.10 0.40 -0.51 4.01 3.83 1f03A1 GLY 41 HA3 -0.28 0.01 0.32 -0.51 4.01 3.55 1f03A1 GLY 42 H -0.10 0.28 0.20 -0.55 8.43 8.26 1f03A1 GLY 42 HA2 0.00 0.04 0.43 -0.51 4.01 3.97 1f03A1 GLY 42 HA3 0.03 0.04 0.58 -0.51 4.01 4.15 1f03A1 GLU 43 H 0.03 0.11 0.15 -0.55 8.60 8.35 1f03A1 GLU 43 HA 0.05 0.20 0.64 -0.75 4.29 4.43 1f03A1 GLU 43 HB2 0.02 0.00 -0.01 -0.04 2.09 2.06 1f03A1 GLU 43 HB3 0.01 0.09 -0.17 -0.04 1.99 1.88 1f03A1 GLU 43 HG2 0.01 0.06 0.01 -0.04 2.34 2.37 1f03A1 GLU 43 HG3 0.01 -0.19 0.14 -0.04 2.34 2.26 1f03A1 ALA 44 H 0.03 0.09 0.04 -0.55 8.40 8.00 1f03A1 ALA 44 HA 0.02 0.08 0.22 -0.75 4.34 3.91 1f03A1 ALA 44 HB3 0.02 0.03 0.08 -0.04 1.41 1.50 1f03A1 VAL 45 H 0.05 0.14 -0.25 -0.55 8.24 7.63 1f03A1 VAL 45 HA 0.04 0.06 0.37 -0.75 4.13 3.85 1f03A1 VAL 45 HB 0.05 -0.02 0.09 -0.04 2.12 2.20 1f03A1 VAL 45 HG13 0.14 0.05 -0.07 -0.04 0.97 1.04 1f03A1 VAL 45 HG23 0.06 -0.00 -0.01 -0.04 0.95 0.96 1f03A1 LEU 46 H 0.07 0.23 -0.31 -0.55 8.37 7.82 1f03A1 LEU 46 HA -0.01 0.02 0.35 -0.75 4.35 3.96 1f03A1 LEU 46 HB2 -0.00 0.12 0.14 -0.04 1.64 1.85 1f03A1 LEU 46 HB3 -0.04 -0.03 -0.12 -0.04 1.64 1.41 1f03A1 LEU 46 HG -0.32 0.01 -0.04 -0.04 1.64 1.25 1f03A1 LEU 46 HD13 -0.34 0.01 -0.08 -0.04 0.93 0.48 1f03A1 LEU 46 HD23 -0.19 -0.01 -0.10 -0.04 0.89 0.55 1f03A1 ARG 47 H 0.02 0.54 -0.28 -0.55 8.46 8.19 1f03A1 ARG 47 HA 0.02 0.01 0.32 -0.75 4.34 3.93 1f03A1 ARG 47 HB2 0.02 -0.02 -0.02 -0.04 1.90 1.83 1f03A1 ARG 47 HB3 0.02 0.08 0.12 -0.04 1.80 1.98 1f03A1 ARG 47 HG2 0.01 -0.08 -0.03 -0.04 1.67 1.53 1f03A1 ARG 47 HG3 0.01 0.14 -0.03 -0.04 1.67 1.74 1f03A1 ARG 47 HD2 0.01 0.12 -0.08 -0.04 3.22 3.23 1f03A1 ARG 47 HD3 0.01 -0.04 -0.08 -0.04 3.22 3.07 1f03A1 ALA 48 H 0.02 0.59 -0.02 -0.55 8.40 8.45 1f03A1 ALA 48 HA 0.02 -0.01 0.36 -0.75 4.34 3.96 1f03A1 ALA 48 HB3 0.02 -0.01 0.12 -0.04 1.41 1.50 1f03A1 GLN 49 H 0.03 0.46 -0.26 -0.55 8.47 8.15 1f03A1 GLN 49 HA 0.03 0.02 0.54 -0.75 4.36 4.20 1f03A1 GLN 49 HB2 0.03 0.16 0.07 -0.04 2.15 2.37 1f03A1 GLN 49 HB3 0.03 -0.15 0.07 -0.04 2.02 1.92 1f03A1 GLN 49 HG2 0.04 0.04 -0.01 -0.04 2.40 2.42 1f03A1 GLN 49 HG3 0.05 -0.10 -0.01 -0.04 2.39 2.29 1f03A1 GLN 49 HE21 0.03 0.00 -0.05 -0.04 6.97 6.91 1f03A1 GLN 49 HE22 0.03 -0.04 -0.01 -0.04 7.69 7.62 1f03A1 ALA 50 H 0.03 0.32 -0.44 -0.55 8.40 7.76 1f03A1 ALA 50 HA 0.05 -0.02 0.50 -0.75 4.34 4.13 1f03A1 ALA 50 HB3 0.05 0.02 0.27 -0.04 1.41 1.71 1f03A1 GLY 51 H 0.11 0.69 0.35 -0.55 8.43 9.02 1f03A1 GLY 51 HA2 0.09 0.17 0.00 -0.51 4.01 3.77 1f03A1 GLY 51 HA3 0.05 0.12 0.44 -0.51 4.01 4.11 1f03A1 GLY 52 H 0.06 0.30 -0.05 -0.55 8.43 8.20 1f03A1 GLY 52 HA2 0.07 -0.01 0.40 -0.51 4.01 3.96 1f03A1 GLY 52 HA3 0.05 0.09 0.28 -0.51 4.01 3.93 1f03A1 ASP 53 H 0.05 0.17 0.15 -0.55 8.40 8.22 1f03A1 ASP 53 HA 0.03 0.04 0.68 -0.75 4.63 4.61 1f03A1 ASP 53 HB2 0.05 0.02 0.17 -0.04 2.71 2.91 1f03A1 ASP 53 HB3 0.03 0.10 0.22 -0.04 2.70 3.01 1f03A1 ALA 54 H -0.01 0.67 0.49 -0.55 8.40 8.99 1f03A1 ALA 54 HA 0.02 0.15 0.67 -0.75 4.34 4.42 1f03A1 ALA 54 HB3 0.00 0.08 0.08 -0.04 1.41 1.53 1f03A1 THR 55 H -0.06 0.09 0.12 -0.55 8.28 7.88 1f03A1 THR 55 HA -0.23 0.10 0.50 -0.75 4.39 4.01 1f03A1 THR 55 HB -0.15 0.03 0.20 -0.04 4.32 4.35 1f03A1 THR 55 HG23 -0.74 0.06 0.03 -0.04 1.22 0.53 1f03A1 ALA 56 H -0.03 0.11 -0.06 -0.55 8.40 7.87 1f03A1 ALA 56 HA 0.01 0.07 0.27 -0.75 4.34 3.94 1f03A1 ALA 56 HB3 0.01 0.04 0.04 -0.04 1.41 1.46 1f03A1 ASN 57 H 0.04 0.01 -0.48 -0.55 8.53 7.55 1f03A1 ASN 57 HA 0.05 0.06 0.41 -0.75 4.76 4.54 1f03A1 ASN 57 HB2 0.05 -0.05 0.08 -0.04 2.88 2.92 1f03A1 ASN 57 HB3 0.09 0.09 -0.01 -0.04 2.79 2.92 1f03A1 ASN 57 HD21 0.03 -0.09 -0.04 -0.04 7.03 6.89 1f03A1 ASN 57 HD22 0.03 0.03 -0.02 -0.04 7.74 7.74 1f03A1 PHE 58 H 0.17 0.64 -0.04 -0.55 8.34 8.56 1f03A1 PHE 58 HA 0.09 0.03 0.34 -0.75 4.62 4.32 1f03A1 PHE 58 HB2 -0.12 0.03 0.09 -0.04 3.15 3.11 1f03A1 PHE 58 HB3 -0.10 0.05 0.23 -0.04 3.06 3.20 1f03A1 PHE 58 HD2 -0.24 -0.01 -0.08 -0.04 7.28 6.91 1f03A1 PHE 58 HE2 -0.38 -0.00 -0.11 -0.04 7.38 6.85 1f03A1 PHE 58 HZ -0.16 0.00 -0.17 -0.04 7.32 6.95 1f03A1 GLU 59 H 0.17 0.59 -0.06 -0.55 8.60 8.76 1f03A1 GLU 59 HA -0.05 0.01 0.49 -0.75 4.29 3.99 1f03A1 GLU 59 HB2 0.09 0.01 0.01 -0.04 2.09 2.16 1f03A1 GLU 59 HB3 0.24 -0.05 0.04 -0.04 1.99 2.18 1f03A1 GLU 59 HG2 0.07 0.09 -0.13 -0.04 2.34 2.33 1f03A1 GLU 59 HG3 0.06 0.10 -0.00 -0.04 2.34 2.45 1f03A1 ALA 60 H 0.05 0.55 -0.08 -0.55 8.40 8.37 1f03A1 ALA 60 HA 0.01 -0.03 0.41 -0.75 4.34 3.98 1f03A1 ALA 60 HB3 0.02 -0.03 0.10 -0.04 1.41 1.47 1f03A1 VAL 61 H 0.03 0.58 -0.15 -0.55 8.24 8.15 1f03A1 VAL 61 HA -0.03 -0.03 0.60 -0.75 4.13 3.92 1f03A1 VAL 61 HB 0.07 0.10 0.12 -0.04 2.12 2.37 1f03A1 VAL 61 HG13 -0.16 0.02 -0.05 -0.04 0.97 0.74 1f03A1 VAL 61 HG23 0.06 -0.02 0.03 -0.04 0.95 0.98 1f03A1 GLY 62 H -0.05 0.43 -0.15 -0.55 8.43 8.10 1f03A1 GLY 62 HA2 -0.11 -0.04 0.40 -0.51 4.01 3.75 1f03A1 GLY 62 HA3 -0.11 0.08 0.62 -0.51 4.01 4.09 1f03A1 HIS 63 H -0.12 0.23 0.11 -0.55 8.41 8.08 1f03A1 HIS 63 HA -0.13 0.09 0.74 -0.75 4.63 4.57 1f03A1 HIS 63 HB2 -0.87 -0.02 -0.06 -0.04 3.26 2.26 1f03A1 HIS 63 HB3 -0.16 -0.05 -0.09 -0.04 3.20 2.85 1f03A1 HIS 63 HD2 0.11 -0.09 -0.04 -0.04 6.97 6.90 1f03A1 HIS 63 HE1 0.05 -0.02 -0.05 -0.04 7.75 7.68 1f03A1 SER 64 H 0.00 0.15 0.11 -0.55 8.46 8.17 1f03A1 SER 64 HA 0.00 0.17 0.35 -0.75 4.49 4.25 1f03A1 SER 64 HB2 0.03 -0.12 0.09 -0.04 3.95 3.91 1f03A1 SER 64 HB3 0.01 -0.05 0.17 -0.04 3.93 4.03 1f03A1 THR 65 H 0.02 0.17 0.17 -0.55 8.28 8.09 1f03A1 THR 65 HA 0.04 0.15 0.47 -0.75 4.39 4.29 1f03A1 THR 65 HB 0.02 0.08 0.01 -0.04 4.32 4.39 1f03A1 THR 65 HG23 0.01 0.03 0.08 -0.04 1.22 1.30 1f03A1 ASP 66 H 0.03 0.10 -0.06 -0.55 8.40 7.93 1f03A1 ASP 66 HA 0.04 0.12 0.41 -0.75 4.63 4.44 1f03A1 ASP 66 HB2 0.04 0.05 0.11 -0.04 2.71 2.87 1f03A1 ASP 66 HB3 0.05 -0.08 0.07 -0.04 2.70 2.70 1f03A1 ALA 67 H 0.08 0.00 -0.36 -0.55 8.40 7.59 1f03A1 ALA 67 HA 0.16 0.05 0.25 -0.75 4.34 4.05 1f03A1 ALA 67 HB3 0.23 0.05 0.01 -0.04 1.41 1.65 1f03A1 ARG 68 H 0.11 0.56 -0.27 -0.55 8.46 8.31 1f03A1 ARG 68 HA 0.15 0.01 0.43 -0.75 4.34 4.18 1f03A1 ARG 68 HB2 0.07 0.09 0.18 -0.04 1.90 2.20 1f03A1 ARG 68 HB3 0.07 -0.04 -0.02 -0.04 1.80 1.76 1f03A1 ARG 68 HG2 0.17 -0.06 -0.02 -0.04 1.67 1.73 1f03A1 ARG 68 HG3 0.15 0.04 -0.10 -0.04 1.67 1.72 1f03A1 ARG 68 HD2 0.05 0.03 -0.23 -0.04 3.22 3.02 1f03A1 ARG 68 HD3 0.04 -0.06 -0.03 -0.04 3.22 3.13 1f03A1 GLU 69 H 0.06 0.54 -0.18 -0.55 8.60 8.47 1f03A1 GLU 69 HA 0.03 0.05 0.48 -0.75 4.29 4.10 1f03A1 GLU 69 HB2 0.03 0.08 0.18 -0.04 2.09 2.34 1f03A1 GLU 69 HB3 0.01 -0.02 0.03 -0.04 1.99 1.97 1f03A1 GLU 69 HG2 0.03 0.01 -0.04 -0.04 2.34 2.30 1f03A1 GLU 69 HG3 0.02 -0.06 -0.04 -0.04 2.34 2.22 1f03A1 LEU 70 H 0.06 0.69 -0.00 -0.55 8.37 8.56 1f03A1 LEU 70 HA -0.02 0.02 0.38 -0.75 4.35 3.98 1f03A1 LEU 70 HB2 0.08 0.02 0.02 -0.04 1.64 1.72 1f03A1 LEU 70 HB3 0.11 0.08 0.14 -0.04 1.64 1.93 1f03A1 LEU 70 HG 0.12 0.01 -0.09 -0.04 1.64 1.64 1f03A1 LEU 70 HD13 -0.07 -0.00 -0.07 -0.04 0.93 0.75 1f03A1 LEU 70 HD23 0.19 -0.02 -0.06 -0.04 0.89 0.96 1f03A1 SER 71 H 0.05 0.67 -0.13 -0.55 8.46 8.51 1f03A1 SER 71 HA 0.00 -0.02 0.27 -0.75 4.49 3.99 1f03A1 SER 71 HB2 -0.89 -0.07 -0.02 -0.04 3.95 2.93 1f03A1 SER 71 HB3 -0.18 0.08 0.09 -0.04 3.93 3.87 1f03A1 LYS 72 H 0.07 0.35 -0.40 -0.55 8.42 7.89 1f03A1 LYS 72 HA 0.17 -0.03 0.31 -0.75 4.32 4.02 1f03A1 LYS 72 HB2 0.02 0.18 0.14 -0.04 1.87 2.17 1f03A1 LYS 72 HB3 0.01 -0.05 0.08 -0.04 1.79 1.79 1f03A1 LYS 72 HG2 0.09 -0.06 0.04 -0.04 1.46 1.49 1f03A1 LYS 72 HG3 0.06 0.19 0.13 -0.04 1.46 1.80 1f03A1 LYS 72 HD2 0.01 -0.01 0.03 -0.04 1.69 1.69 1f03A1 LYS 72 HD3 0.01 -0.02 0.02 -0.04 1.68 1.65 1f03A1 LYS 72 HE2 0.03 -0.02 -0.01 -0.04 2.99 2.95 1f03A1 LYS 72 HE3 0.03 0.01 -0.04 -0.04 2.99 2.94 1f03A1 THR 73 H -0.03 0.52 -0.28 -0.55 8.28 7.94 1f03A1 THR 73 HA -0.13 0.00 0.47 -0.75 4.39 3.98 1f03A1 THR 73 HB -0.36 0.14 0.13 -0.04 4.32 4.19 1f03A1 THR 73 HG23 -0.36 -0.03 0.02 -0.04 1.22 0.80 1f03A1 PHE 74 H 0.10 0.49 -0.37 -0.55 8.34 8.01 1f03A1 PHE 74 HA -0.07 0.09 0.71 -0.75 4.62 4.59 1f03A1 PHE 74 HB2 -0.02 0.07 0.04 -0.04 3.15 3.20 1f03A1 PHE 74 HB3 -0.03 -0.01 0.09 -0.04 3.06 3.07 1f03A1 PHE 74 HD2 -0.20 0.08 -0.05 -0.04 7.28 7.08 1f03A1 PHE 74 HE2 -0.76 -0.06 -0.09 -0.04 7.38 6.42 1f03A1 PHE 74 HZ -0.49 -0.04 -0.09 -0.04 7.32 6.66 1f03A1 ILE 75 H 0.04 0.46 -0.27 -0.55 8.25 7.93 1f03A1 ILE 75 HA -0.43 0.05 0.68 -0.75 4.18 3.73 1f03A1 ILE 75 HB -0.04 -0.00 0.21 -0.04 1.89 2.02 1f03A1 ILE 75 HG12 -0.42 -0.00 0.15 -0.04 1.49 1.18 1f03A1 ILE 75 HG13 -0.85 -0.04 -0.01 -0.04 1.21 0.26 1f03A1 ILE 75 HG23 -0.11 -0.01 -0.04 -0.04 0.93 0.72 1f03A1 ILE 75 HD13 -0.15 -0.03 -0.00 -0.04 0.88 0.65 1f03A1 ILE 76 H -0.37 0.45 0.46 -0.55 8.25 8.24 1f03A1 ILE 76 HA -0.14 0.20 0.87 -0.75 4.18 4.35 1f03A1 ILE 76 HB -0.34 -0.03 0.05 -0.04 1.89 1.53 1f03A1 ILE 76 HG12 -0.65 -0.00 -0.11 -0.04 1.49 0.69 1f03A1 ILE 76 HG13 -0.48 -0.01 -0.05 -0.04 1.21 0.64 1f03A1 ILE 76 HG23 -0.29 0.02 -0.02 -0.04 0.93 0.61 1f03A1 ILE 76 HD13 -2.21 -0.03 -0.15 -0.04 0.88 -1.55 1f03A1 GLY 77 H -0.26 0.31 0.35 -0.55 8.43 8.28 1f03A1 GLY 77 HA2 -0.25 0.03 0.43 -0.51 4.01 3.71 1f03A1 GLY 77 HA3 -0.20 0.30 0.57 -0.51 4.01 4.17 1f03A1 GLU 78 H -0.35 0.34 0.31 -0.55 8.60 8.35 1f03A1 GLU 78 HA -0.04 0.09 1.09 -0.75 4.29 4.68 1f03A1 GLU 78 HB2 -0.23 -0.04 0.05 -0.04 2.09 1.84 1f03A1 GLU 78 HB3 0.21 0.13 0.09 -0.04 1.99 2.38 1f03A1 GLU 78 HG2 0.03 0.15 0.15 -0.04 2.34 2.64 1f03A1 GLU 78 HG3 -0.07 -0.02 -0.07 -0.04 2.34 2.14 1f03A1 LEU 79 H 0.12 0.73 0.34 -0.55 8.37 9.01 1f03A1 LEU 79 HA 0.15 0.12 0.59 -0.75 4.35 4.46 1f03A1 LEU 79 HB2 0.14 -0.07 0.05 -0.04 1.64 1.73 1f03A1 LEU 79 HB3 0.07 0.04 0.18 -0.04 1.64 1.88 1f03A1 LEU 79 HG 0.04 0.12 -0.13 -0.04 1.64 1.62 1f03A1 LEU 79 HD13 0.11 -0.00 0.01 -0.04 0.93 1.01 1f03A1 LEU 79 HD23 0.01 -0.02 -0.04 -0.04 0.89 0.80 1f03A1 HIS 80 H 0.21 0.55 0.25 -0.55 8.41 8.89 1f03A1 HIS 80 HA -0.02 0.14 0.31 -0.75 4.63 4.30 1f03A1 HIS 80 HB2 0.05 0.04 -0.44 -0.04 3.26 2.87 1f03A1 HIS 80 HB3 0.00 -0.17 0.06 -0.04 3.20 3.05 1f03A1 HIS 80 HD2 0.03 0.07 -0.25 -0.04 6.97 6.78 1f03A1 HIS 80 HE1 -0.04 0.06 -0.02 -0.04 7.75 7.70 1f03A1 PRO 81 HA -0.20 0.11 0.37 -0.51 4.44 4.21 1f03A1 PRO 81 HB2 -0.24 0.07 0.05 -0.04 2.28 2.11 1f03A1 PRO 81 HB3 -0.35 0.05 0.12 -0.04 2.02 1.81 1f03A1 PRO 81 HG2 -0.54 0.02 0.01 -0.04 2.03 1.48 1f03A1 PRO 81 HG3 -0.62 0.07 0.05 -0.04 2.03 1.49 1f03A1 PRO 81 HD2 -1.33 0.04 0.18 -0.04 3.68 2.52 1f03A1 PRO 81 HD3 -0.93 0.22 0.18 -0.04 3.65 3.07 1f03A1 ASP 82 H 0.09 -0.07 -0.66 -0.55 8.40 7.21 1f03A1 ASP 82 HA 0.02 0.18 0.57 -0.75 4.63 4.64 1f03A1 ASP 82 HB2 0.26 0.01 0.02 -0.04 2.71 2.96 1f03A1 ASP 82 HB3 0.23 -0.10 -0.02 -0.04 2.70 2.77 1f03A1 ASP 83 H 0.05 0.31 -0.16 -0.55 8.40 8.06 1f03A1 ASP 83 HA 0.02 0.04 0.44 -0.75 4.63 4.37 1f03A1 ASP 83 HB2 0.06 -0.23 0.15 -0.04 2.71 2.65 1f03A1 ASP 83 HB3 0.01 0.16 0.13 -0.04 2.70 2.96 1f03A1 ARG 84 H -0.09 0.14 -0.17 -0.55 8.46 7.80 1f03A1 ARG 84 HA -0.13 0.07 0.03 -0.75 4.34 3.56 1f03A1 ARG 84 HB2 -0.42 0.01 0.01 -0.04 1.90 1.46 1f03A1 ARG 84 HB3 -0.36 -0.04 -0.02 -0.04 1.80 1.34 1f03A1 ARG 84 HG2 -0.16 -0.01 -0.01 -0.04 1.67 1.45 1f03A1 ARG 84 HG3 -0.16 0.05 0.00 -0.04 1.67 1.52 1f03A1 ARG 84 HD2 -0.17 0.01 0.00 -0.04 3.22 3.02 1f03A1 ARG 84 HD3 -0.32 -0.02 -0.01 -0.04 3.22 2.83