============================================================================= 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 -6.694 -5.739 -14.587 -99.200 -91.000 TYR 5 0.840 -1.673 -8.451 -8.381 -99.200 -91.000 HIS 13 0.900 1.226 -11.284 -1.012 -99.200 -91.000 TRP 20 1.040 1.824 -7.461 -2.187 -99.200 -91.000 TRP6 20 1.020 0.954 -8.827 -3.948 -99.200 -91.000 HIS 24 0.900 -7.216 7.003 -4.520 -99.200 -91.000 TYR 25 0.840 -12.019 1.406 -7.410 -99.200 -91.000 TYR 28 0.840 0.002 2.184 -5.704 -99.200 -91.000 PHE 33 1.000 9.551 3.331 0.222 -99.200 -91.000 HIS 37 0.900 5.186 5.037 4.631 -99.200 -91.000 PHE 56 1.000 -1.773 7.418 -0.970 -99.200 -91.000 HIS 61 0.900 0.550 9.111 1.713 -99.200 -91.000 PHE 72 1.000 8.005 1.335 -3.552 -99.200 -91.000 HIS 78 0.900 -10.353 -10.278 -11.327 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1f04A31 ALA 3 HA -0.06 -0.08 0.17 -0.75 4.34 3.62 1f04A31 ALA 3 HB3 -0.06 -0.02 0.02 -0.04 1.41 1.31 1f04A31 VAL 4 H -0.14 0.02 0.08 -0.55 8.24 7.66 1f04A31 VAL 4 HA -0.20 0.12 0.53 -0.75 4.13 3.82 1f04A31 VAL 4 HB -0.19 0.03 0.10 -0.04 2.12 2.01 1f04A31 VAL 4 HG13 -0.38 -0.01 0.01 -0.04 0.97 0.54 1f04A31 VAL 4 HG23 -0.41 0.00 -0.05 -0.04 0.95 0.45 1f04A31 LYS 5 H -0.33 0.23 0.17 -0.55 8.42 7.94 1f04A31 LYS 5 HA -0.30 0.08 0.86 -0.75 4.32 4.21 1f04A31 LYS 5 HB2 -0.14 0.13 -0.01 -0.04 1.87 1.81 1f04A31 LYS 5 HB3 -0.22 0.00 0.20 -0.04 1.79 1.73 1f04A31 LYS 5 HG2 -0.10 -0.04 -0.01 -0.04 1.46 1.27 1f04A31 LYS 5 HG3 -0.13 0.01 0.04 -0.04 1.46 1.34 1f04A31 LYS 5 HD2 -0.05 0.06 0.01 -0.04 1.69 1.66 1f04A31 LYS 5 HD3 -0.01 0.00 0.01 -0.04 1.68 1.64 1f04A31 LYS 5 HE2 0.01 -0.02 0.03 -0.04 2.99 2.96 1f04A31 LYS 5 HE3 0.01 -0.01 0.01 -0.04 2.99 2.96 1f04A31 TYR 6 H -0.36 0.12 0.05 -0.55 8.29 7.54 1f04A31 TYR 6 HA -0.33 0.14 0.54 -0.75 4.56 4.16 1f04A31 TYR 6 HB2 -0.06 -0.08 -0.03 -0.04 3.06 2.84 1f04A31 TYR 6 HB3 -0.08 0.04 -0.36 -0.04 2.98 2.54 1f04A31 TYR 6 HD2 -0.15 -0.02 -0.11 -0.04 7.15 6.83 1f04A31 TYR 6 HE2 -0.11 0.02 -0.02 -0.04 6.85 6.70 1f04A31 TYR 7 H 0.10 0.54 0.32 -0.55 8.29 8.69 1f04A31 TYR 7 HA 0.13 0.14 0.85 -0.75 4.56 4.93 1f04A31 TYR 7 HB2 0.08 -0.04 -0.01 -0.04 3.06 3.04 1f04A31 TYR 7 HB3 0.18 -0.03 -0.01 -0.04 2.98 3.07 1f04A31 TYR 7 HD2 0.04 -0.08 -0.12 -0.04 7.15 6.96 1f04A31 TYR 7 HE2 -0.06 -0.05 -0.29 -0.04 6.85 6.41 1f04A31 THR 8 H 0.16 0.18 0.17 -0.55 8.28 8.25 1f04A31 THR 8 HA 0.07 0.07 0.64 -0.75 4.39 4.41 1f04A31 THR 8 HB -0.02 -0.00 0.13 -0.04 4.32 4.39 1f04A31 THR 8 HG23 -0.23 0.06 0.06 -0.04 1.22 1.06 1f04A31 LEU 9 H 0.06 0.18 0.18 -0.55 8.37 8.24 1f04A31 LEU 9 HA 0.09 0.11 0.42 -0.75 4.35 4.22 1f04A31 LEU 9 HB2 0.05 -0.01 0.19 -0.04 1.64 1.83 1f04A31 LEU 9 HB3 0.04 0.06 0.03 -0.04 1.64 1.74 1f04A31 LEU 9 HG 0.07 -0.05 0.08 -0.04 1.64 1.70 1f04A31 LEU 9 HD13 0.04 0.02 0.02 -0.04 0.93 0.97 1f04A31 LEU 9 HD23 0.06 0.02 0.04 -0.04 0.89 0.97 1f04A31 GLU 10 H 0.04 0.02 -0.19 -0.55 8.60 7.93 1f04A31 GLU 10 HA 0.04 0.14 0.34 -0.75 4.29 4.06 1f04A31 GLU 10 HB2 0.02 0.03 0.09 -0.04 2.09 2.18 1f04A31 GLU 10 HB3 0.02 -0.12 0.08 -0.04 1.99 1.93 1f04A31 GLU 10 HG2 0.01 0.02 -0.02 -0.04 2.34 2.31 1f04A31 GLU 10 HG3 0.02 0.04 -0.21 -0.04 2.34 2.15 1f04A31 GLU 11 H 0.08 -0.02 -0.15 -0.55 8.60 7.96 1f04A31 GLU 11 HA 0.08 0.07 0.33 -0.75 4.29 4.02 1f04A31 GLU 11 HB2 0.19 -0.16 0.16 -0.04 2.09 2.24 1f04A31 GLU 11 HB3 0.22 0.09 -0.02 -0.04 1.99 2.24 1f04A31 GLU 11 HG2 0.15 0.03 0.06 -0.04 2.34 2.55 1f04A31 GLU 11 HG3 0.10 0.07 0.05 -0.04 2.34 2.51 1f04A31 ILE 12 H 0.17 0.47 -0.29 -0.55 8.25 8.04 1f04A31 ILE 12 HA 0.35 -0.01 0.34 -0.75 4.18 4.11 1f04A31 ILE 12 HB 0.14 0.09 0.04 -0.04 1.89 2.12 1f04A31 ILE 12 HG12 0.23 0.13 -0.20 -0.04 1.49 1.61 1f04A31 ILE 12 HG13 0.14 -0.08 -0.21 -0.04 1.21 1.02 1f04A31 ILE 12 HG23 0.18 0.01 -0.36 -0.04 0.93 0.72 1f04A31 ILE 12 HD13 0.14 -0.02 -0.16 -0.04 0.88 0.80 1f04A31 GLN 13 H 0.10 0.56 -0.06 -0.55 8.47 8.52 1f04A31 GLN 13 HA 0.07 0.06 0.44 -0.75 4.36 4.17 1f04A31 GLN 13 HB2 0.05 0.01 0.22 -0.04 2.15 2.38 1f04A31 GLN 13 HB3 0.03 -0.07 -0.01 -0.04 2.02 1.92 1f04A31 GLN 13 HG2 0.05 0.10 0.04 -0.04 2.40 2.56 1f04A31 GLN 13 HG3 0.04 -0.14 -0.04 -0.04 2.39 2.21 1f04A31 GLN 13 HE21 0.04 -0.10 -0.24 -0.04 6.97 6.63 1f04A31 GLN 13 HE22 0.03 0.10 -0.09 -0.04 7.69 7.69 1f04A31 LYS 14 H 0.05 0.47 -0.26 -0.55 8.42 8.13 1f04A31 LYS 14 HA -0.05 -0.02 0.34 -0.75 4.32 3.83 1f04A31 LYS 14 HB2 -0.00 0.17 0.12 -0.04 1.87 2.12 1f04A31 LYS 14 HB3 -0.15 -0.08 0.08 -0.04 1.79 1.60 1f04A31 LYS 14 HG2 -0.03 -0.04 0.00 -0.04 1.46 1.35 1f04A31 LYS 14 HG3 0.01 0.17 -0.05 -0.04 1.46 1.55 1f04A31 LYS 14 HD2 0.00 -0.09 -0.08 -0.04 1.69 1.48 1f04A31 LYS 14 HD3 -0.05 0.00 -0.00 -0.04 1.68 1.59 1f04A31 LYS 14 HE2 -0.01 -0.03 -0.06 -0.04 2.99 2.85 1f04A31 LYS 14 HE3 -0.02 -0.03 -0.03 -0.04 2.99 2.87 1f04A31 HIS 15 H 0.08 0.55 -0.56 -0.55 8.41 7.94 1f04A31 HIS 15 HA -0.26 0.04 0.67 -0.75 4.63 4.32 1f04A31 HIS 15 HB2 -0.32 0.12 0.18 -0.04 3.26 3.21 1f04A31 HIS 15 HB3 -0.63 -0.20 0.03 -0.04 3.20 2.36 1f04A31 HIS 15 HD2 -0.50 0.26 -0.01 -0.04 6.97 6.67 1f04A31 HIS 15 HE1 -0.66 -0.02 -0.02 -0.04 7.75 7.01 1f04A31 ASN 16 H -0.06 0.29 -0.18 -0.55 8.53 8.04 1f04A31 ASN 16 HA 0.04 0.06 0.67 -0.75 4.76 4.78 1f04A31 ASN 16 HB2 0.02 0.14 0.02 -0.04 2.88 3.03 1f04A31 ASN 16 HB3 0.03 0.06 -0.09 -0.04 2.79 2.74 1f04A31 ASN 16 HD21 -0.02 0.46 0.03 -0.04 7.03 7.45 1f04A31 ASN 16 HD22 -0.04 -0.18 -0.03 -0.04 7.74 7.46 1f04A31 ASN 17 H -0.05 0.30 0.11 -0.55 8.53 8.34 1f04A31 ASN 17 HA -0.02 0.17 0.68 -0.75 4.76 4.84 1f04A31 ASN 17 HB2 -0.03 0.08 -0.47 -0.04 2.88 2.41 1f04A31 ASN 17 HB3 -0.06 -0.03 -0.07 -0.04 2.79 2.59 1f04A31 ASN 17 HD21 -0.02 0.04 -0.05 -0.04 7.03 6.96 1f04A31 ASN 17 HD22 -0.02 -0.04 0.01 -0.04 7.74 7.65 1f04A31 SER 18 H -0.03 0.19 0.06 -0.55 8.46 8.14 1f04A31 SER 18 HA -0.03 0.03 0.41 -0.75 4.49 4.15 1f04A31 SER 18 HB2 -0.06 0.01 -0.03 -0.04 3.95 3.83 1f04A31 SER 18 HB3 -0.07 0.02 0.29 -0.04 3.93 4.13 1f04A31 LYS 19 H -0.04 0.49 0.29 -0.55 8.42 8.60 1f04A31 LYS 19 HA 0.00 0.12 0.45 -0.75 4.32 4.14 1f04A31 LYS 19 HB2 -0.01 -0.06 -0.02 -0.04 1.87 1.74 1f04A31 LYS 19 HB3 0.02 -0.02 -0.06 -0.04 1.79 1.68 1f04A31 LYS 19 HG2 0.01 -0.01 0.10 -0.04 1.46 1.52 1f04A31 LYS 19 HG3 0.00 0.13 -0.01 -0.04 1.46 1.54 1f04A31 LYS 19 HD2 0.01 -0.02 -0.04 -0.04 1.69 1.60 1f04A31 LYS 19 HD3 0.02 -0.02 -0.03 -0.04 1.68 1.62 1f04A31 LYS 19 HE2 0.01 0.03 0.00 -0.04 2.99 2.98 1f04A31 LYS 19 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.94 1f04A31 SER 20 H -0.05 0.05 0.20 -0.55 8.46 8.11 1f04A31 SER 20 HA 0.06 -0.10 0.37 -0.75 4.49 4.06 1f04A31 SER 20 HB2 -0.20 0.02 0.23 -0.04 3.95 3.96 1f04A31 SER 20 HB3 -0.21 -0.00 0.08 -0.04 3.93 3.75 1f04A31 THR 21 H 0.17 -0.05 0.13 -0.55 8.28 7.98 1f04A31 THR 21 HA 0.10 0.31 0.77 -0.75 4.39 4.82 1f04A31 THR 21 HB 0.08 -0.18 0.03 -0.04 4.32 4.20 1f04A31 THR 21 HG23 0.03 0.00 -0.24 -0.04 1.22 0.98 1f04A31 TRP 22 H 0.30 0.86 0.24 -0.55 7.97 8.83 1f04A31 TRP 22 HA -0.05 0.22 0.98 -0.75 4.62 5.01 1f04A31 TRP 22 HB2 -0.05 0.21 0.12 -0.04 3.23 3.47 1f04A31 TRP 22 HB3 -0.14 -0.08 0.08 -0.04 3.23 3.05 1f04A31 TRP 22 HD1 -0.05 -0.12 -0.31 -0.04 7.22 6.70 1f04A31 TRP 22 HE1 -0.10 -0.04 -0.02 -0.04 10.20 10.00 1f04A31 TRP 22 HE3 -0.45 0.01 -0.09 -0.04 7.59 7.02 1f04A31 TRP 22 HZ2 -0.27 0.01 -0.02 -0.04 7.44 7.11 1f04A31 TRP 22 HZ3 -0.87 -0.06 -0.14 -0.04 7.13 6.02 1f04A31 TRP 22 HH2 -0.52 0.03 -0.05 -0.04 7.19 6.61 1f04A31 LEU 23 H 0.02 0.36 0.26 -0.55 8.37 8.47 1f04A31 LEU 23 HA 0.08 0.06 0.31 -0.75 4.35 4.05 1f04A31 LEU 23 HB2 0.03 -0.13 -0.05 -0.04 1.64 1.44 1f04A31 LEU 23 HB3 0.06 0.24 0.03 -0.04 1.64 1.93 1f04A31 LEU 23 HG 0.03 0.01 -0.41 -0.04 1.64 1.22 1f04A31 LEU 23 HD13 -0.01 -0.03 -0.28 -0.04 0.93 0.57 1f04A31 LEU 23 HD23 0.00 0.03 -0.26 -0.04 0.89 0.62 1f04A31 ILE 24 H 0.03 0.11 0.06 -0.55 8.25 7.89 1f04A31 ILE 24 HA -0.01 0.39 0.76 -0.75 4.18 4.56 1f04A31 ILE 24 HB 0.04 -0.21 0.19 -0.04 1.89 1.87 1f04A31 ILE 24 HG12 0.07 0.04 -0.24 -0.04 1.49 1.32 1f04A31 ILE 24 HG13 0.05 0.03 -0.48 -0.04 1.21 0.77 1f04A31 ILE 24 HG23 0.08 -0.02 -0.20 -0.04 0.93 0.76 1f04A31 ILE 24 HD13 0.09 0.02 -0.02 -0.04 0.88 0.92 1f04A31 LEU 25 H 0.02 0.89 0.20 -0.55 8.37 8.93 1f04A31 LEU 25 HA -0.18 -0.04 0.78 -0.75 4.35 4.16 1f04A31 LEU 25 HB2 0.10 0.11 0.07 -0.04 1.64 1.88 1f04A31 LEU 25 HB3 -0.23 0.06 -0.02 -0.04 1.64 1.41 1f04A31 LEU 25 HG -0.67 0.03 -0.08 -0.04 1.64 0.88 1f04A31 LEU 25 HD13 -0.08 -0.03 -0.52 -0.04 0.93 0.26 1f04A31 LEU 25 HD23 -0.80 0.03 -0.13 -0.04 0.89 -0.05 1f04A31 HIS 26 H -0.40 0.09 0.09 -0.55 8.41 7.65 1f04A31 HIS 26 HA -0.30 0.04 0.33 -0.75 4.63 3.95 1f04A31 HIS 26 HB2 -0.01 0.16 -0.04 -0.04 3.26 3.33 1f04A31 HIS 26 HB3 -0.08 0.05 0.14 -0.04 3.20 3.27 1f04A31 HIS 26 HD2 -0.07 0.03 -0.24 -0.04 6.97 6.65 1f04A31 HIS 26 HE1 0.06 0.04 -0.02 -0.04 7.75 7.78 1f04A31 TYR 27 H -0.03 -0.00 -0.19 -0.55 8.29 7.52 1f04A31 TYR 27 HA 0.00 -0.04 0.22 -0.75 4.56 3.98 1f04A31 TYR 27 HB2 0.02 0.23 0.06 -0.04 3.06 3.33 1f04A31 TYR 27 HB3 0.00 -0.02 0.17 -0.04 2.98 3.09 1f04A31 TYR 27 HD2 0.02 0.01 -0.06 -0.04 7.15 7.08 1f04A31 TYR 27 HE2 0.01 0.03 -0.04 -0.04 6.85 6.82 1f04A31 LYS 28 H 0.04 0.32 -0.65 -0.55 8.42 7.57 1f04A31 LYS 28 HA -0.09 0.06 0.99 -0.75 4.32 4.53 1f04A31 LYS 28 HB2 0.01 0.12 -0.00 -0.04 1.87 1.95 1f04A31 LYS 28 HB3 -0.25 -0.01 0.05 -0.04 1.79 1.53 1f04A31 LYS 28 HG2 -0.34 -0.00 -0.04 -0.04 1.46 1.03 1f04A31 LYS 28 HG3 -0.27 0.08 0.11 -0.04 1.46 1.34 1f04A31 LYS 28 HD2 -0.03 -0.03 -0.02 -0.04 1.69 1.57 1f04A31 LYS 28 HD3 0.00 -0.00 -0.03 -0.04 1.68 1.61 1f04A31 LYS 28 HE2 0.09 0.01 -0.02 -0.04 2.99 3.04 1f04A31 LYS 28 HE3 0.05 -0.02 -0.02 -0.04 2.99 2.97 1f04A31 VAL 29 H -0.24 0.63 0.35 -0.55 8.24 8.43 1f04A31 VAL 29 HA -0.22 0.25 0.90 -0.75 4.13 4.30 1f04A31 VAL 29 HB -0.18 -0.02 -0.12 -0.04 2.12 1.76 1f04A31 VAL 29 HG13 -0.49 0.01 -0.15 -0.04 0.97 0.30 1f04A31 VAL 29 HG23 0.09 -0.04 -0.37 -0.04 0.95 0.58 1f04A31 TYR 30 H -0.17 0.45 0.29 -0.55 8.29 8.31 1f04A31 TYR 30 HA -0.19 0.34 0.88 -0.75 4.56 4.83 1f04A31 TYR 30 HB2 -0.18 -0.08 0.02 -0.04 3.06 2.78 1f04A31 TYR 30 HB3 -0.15 0.05 -0.14 -0.04 2.98 2.71 1f04A31 TYR 30 HD2 -0.12 0.04 -0.29 -0.04 7.15 6.74 1f04A31 TYR 30 HE2 -0.11 0.03 -0.29 -0.04 6.85 6.43 1f04A31 ASP 31 H -0.14 0.65 0.21 -0.55 8.40 8.57 1f04A31 ASP 31 HA -0.21 0.14 0.96 -0.75 4.63 4.76 1f04A31 ASP 31 HB2 -0.81 0.01 0.07 -0.04 2.71 1.94 1f04A31 ASP 31 HB3 -0.11 0.12 0.18 -0.04 2.70 2.84 1f04A31 LEU 32 H -0.02 0.57 0.17 -0.55 8.37 8.55 1f04A31 LEU 32 HA -0.49 0.19 0.69 -0.75 4.35 3.99 1f04A31 LEU 32 HB2 -0.13 0.10 -0.00 -0.04 1.64 1.56 1f04A31 LEU 32 HB3 -0.21 -0.04 0.05 -0.04 1.64 1.40 1f04A31 LEU 32 HG -0.41 0.06 -0.64 -0.04 1.64 0.60 1f04A31 LEU 32 HD13 -0.12 0.03 -0.20 -0.04 0.93 0.60 1f04A31 LEU 32 HD23 -0.52 -0.00 -0.11 -0.04 0.89 0.22 1f04A31 THR 33 H 0.11 0.14 -0.08 -0.55 8.28 7.90 1f04A31 THR 33 HA 0.09 0.20 0.42 -0.75 4.39 4.34 1f04A31 THR 33 HB 0.18 0.03 0.05 -0.04 4.32 4.53 1f04A31 THR 33 HG23 0.09 0.06 -0.26 -0.04 1.22 1.07 1f04A31 LYS 34 H 0.11 0.15 -0.30 -0.55 8.42 7.82 1f04A31 LYS 34 HA 0.10 0.15 0.63 -0.75 4.32 4.45 1f04A31 LYS 34 HB2 0.13 -0.02 0.01 -0.04 1.87 1.95 1f04A31 LYS 34 HB3 0.18 0.07 0.02 -0.04 1.79 2.02 1f04A31 LYS 34 HG2 0.11 -0.01 0.15 -0.04 1.46 1.67 1f04A31 LYS 34 HG3 0.09 0.00 0.02 -0.04 1.46 1.54 1f04A31 LYS 34 HD2 0.10 0.01 0.01 -0.04 1.69 1.77 1f04A31 LYS 34 HD3 0.14 0.02 0.03 -0.04 1.68 1.83 1f04A31 LYS 34 HE2 0.09 -0.02 0.03 -0.04 2.99 3.05 1f04A31 LYS 34 HE3 0.07 -0.00 0.01 -0.04 2.99 3.02 1f04A31 PHE 35 H 0.10 0.53 -0.71 -0.55 8.34 7.71 1f04A31 PHE 35 HA 0.03 0.13 0.72 -0.75 4.62 4.75 1f04A31 PHE 35 HB2 -0.50 -0.03 -0.11 -0.04 3.15 2.48 1f04A31 PHE 35 HB3 -0.34 0.10 0.02 -0.04 3.06 2.80 1f04A31 PHE 35 HD2 0.02 0.05 -0.00 -0.04 7.28 7.31 1f04A31 PHE 35 HE2 0.22 -0.01 -0.05 -0.04 7.38 7.50 1f04A31 PHE 35 HZ 0.20 -0.00 -0.07 -0.04 7.32 7.40 1f04A31 LEU 36 H 0.04 0.25 -0.06 -0.55 8.37 8.06 1f04A31 LEU 36 HA -0.01 0.12 0.40 -0.75 4.35 4.10 1f04A31 LEU 36 HB2 0.01 -0.05 0.19 -0.04 1.64 1.75 1f04A31 LEU 36 HB3 0.01 -0.04 0.04 -0.04 1.64 1.60 1f04A31 LEU 36 HG 0.03 0.10 0.16 -0.04 1.64 1.89 1f04A31 LEU 36 HD13 0.03 0.05 0.08 -0.04 0.93 1.04 1f04A31 LEU 36 HD23 0.01 0.00 -0.02 -0.04 0.89 0.84 1f04A31 GLU 37 H -0.01 0.13 -0.06 -0.55 8.60 8.11 1f04A31 GLU 37 HA -0.03 0.05 0.35 -0.75 4.29 3.91 1f04A31 GLU 37 HB2 -0.01 -0.01 0.01 -0.04 2.09 2.04 1f04A31 GLU 37 HB3 -0.02 0.05 -0.01 -0.04 1.99 1.96 1f04A31 GLU 37 HG2 -0.01 0.02 0.02 -0.04 2.34 2.33 1f04A31 GLU 37 HG3 -0.00 -0.06 0.01 -0.04 2.34 2.25 1f04A31 GLU 38 H -0.15 -0.05 -0.63 -0.55 8.60 7.23 1f04A31 GLU 38 HA -0.17 0.04 0.30 -0.75 4.29 3.71 1f04A31 GLU 38 HB2 -0.89 0.06 0.03 -0.04 2.09 1.24 1f04A31 GLU 38 HB3 -0.48 -0.01 -0.03 -0.04 1.99 1.43 1f04A31 GLU 38 HG2 -0.02 -0.12 -0.08 -0.04 2.34 2.07 1f04A31 GLU 38 HG3 0.17 0.17 0.07 -0.04 2.34 2.71 1f04A31 HIS 39 H -0.42 0.56 -0.21 -0.55 8.41 7.79 1f04A31 HIS 39 HA -0.49 -0.01 0.30 -0.75 4.63 3.67 1f04A31 HIS 39 HB2 -0.18 0.03 0.09 -0.04 3.26 3.16 1f04A31 HIS 39 HB3 -0.14 0.16 0.13 -0.04 3.20 3.30 1f04A31 HIS 39 HD2 0.25 0.01 -0.02 -0.04 6.97 7.17 1f04A31 HIS 39 HE1 0.10 0.03 -0.15 -0.04 7.75 7.69 1f04A31 PRO 40 HA -0.14 0.13 0.22 -0.51 4.44 4.15 1f04A31 PRO 40 HB2 -0.10 -0.00 0.05 -0.04 2.28 2.18 1f04A31 PRO 40 HB3 -0.08 0.07 0.14 -0.04 2.02 2.11 1f04A31 PRO 40 HG2 -0.13 -0.03 0.06 -0.04 2.03 1.89 1f04A31 PRO 40 HG3 -0.02 0.02 0.09 -0.04 2.03 2.07 1f04A31 PRO 40 HD2 -0.06 0.01 0.20 -0.04 3.68 3.78 1f04A31 PRO 40 HD3 -0.10 0.30 0.29 -0.04 3.65 4.09 1f04A31 GLY 41 H -0.90 0.06 -0.40 -0.55 8.43 6.64 1f04A31 GLY 41 HA2 -0.21 0.05 0.47 -0.51 4.01 3.81 1f04A31 GLY 41 HA3 -0.51 -0.02 0.23 -0.51 4.01 3.21 1f04A31 GLY 42 H -0.16 0.58 -0.39 -0.55 8.43 7.91 1f04A31 GLY 42 HA2 -0.00 0.06 0.29 -0.51 4.01 3.85 1f04A31 GLY 42 HA3 0.03 0.05 0.68 -0.51 4.01 4.26 1f04A31 GLU 43 H 0.03 0.07 0.15 -0.55 8.60 8.30 1f04A31 GLU 43 HA 0.06 0.20 0.61 -0.75 4.29 4.41 1f04A31 GLU 43 HB2 0.02 -0.01 -0.05 -0.04 2.09 2.01 1f04A31 GLU 43 HB3 0.01 0.16 -0.18 -0.04 1.99 1.94 1f04A31 GLU 43 HG2 0.01 0.03 -0.08 -0.04 2.34 2.26 1f04A31 GLU 43 HG3 0.01 0.04 -0.03 -0.04 2.34 2.32 1f04A31 ALA 44 H 0.03 0.06 0.06 -0.55 8.40 8.00 1f04A31 ALA 44 HA 0.02 0.12 0.27 -0.75 4.34 4.00 1f04A31 ALA 44 HB3 0.02 0.03 0.08 -0.04 1.41 1.50 1f04A31 VAL 45 H 0.05 0.11 -0.22 -0.55 8.24 7.63 1f04A31 VAL 45 HA 0.04 0.07 0.32 -0.75 4.13 3.81 1f04A31 VAL 45 HB 0.05 0.00 0.05 -0.04 2.12 2.18 1f04A31 VAL 45 HG13 0.14 0.02 -0.15 -0.04 0.97 0.93 1f04A31 VAL 45 HG23 0.08 0.01 -0.08 -0.04 0.95 0.91 1f04A31 LEU 46 H 0.07 0.19 -0.48 -0.55 8.37 7.61 1f04A31 LEU 46 HA 0.01 -0.00 0.33 -0.75 4.35 3.94 1f04A31 LEU 46 HB2 0.01 0.13 0.16 -0.04 1.64 1.90 1f04A31 LEU 46 HB3 -0.03 0.01 -0.08 -0.04 1.64 1.49 1f04A31 LEU 46 HG -0.27 -0.03 -0.05 -0.04 1.64 1.25 1f04A31 LEU 46 HD13 -0.37 0.02 -0.05 -0.04 0.93 0.48 1f04A31 LEU 46 HD23 -0.12 -0.02 -0.10 -0.04 0.89 0.62 1f04A31 ARG 47 H 0.03 0.55 -0.16 -0.55 8.46 8.32 1f04A31 ARG 47 HA 0.02 0.03 0.28 -0.75 4.34 3.92 1f04A31 ARG 47 HB2 0.02 -0.02 0.02 -0.04 1.90 1.88 1f04A31 ARG 47 HB3 0.02 0.03 0.07 -0.04 1.80 1.88 1f04A31 ARG 47 HG2 0.01 -0.09 -0.08 -0.04 1.67 1.47 1f04A31 ARG 47 HG3 0.01 0.10 -0.09 -0.04 1.67 1.66 1f04A31 ARG 47 HD2 0.01 0.09 -0.26 -0.04 3.22 3.02 1f04A31 ARG 47 HD3 0.02 -0.04 -0.12 -0.04 3.22 3.04 1f04A31 ALA 48 H 0.03 0.51 -0.16 -0.55 8.40 8.23 1f04A31 ALA 48 HA 0.02 0.03 0.45 -0.75 4.34 4.08 1f04A31 ALA 48 HB3 0.03 -0.02 0.08 -0.04 1.41 1.46 1f04A31 GLN 49 H 0.04 0.51 -0.08 -0.55 8.47 8.39 1f04A31 GLN 49 HA 0.04 0.07 0.58 -0.75 4.36 4.29 1f04A31 GLN 49 HB2 0.05 0.15 0.10 -0.04 2.15 2.41 1f04A31 GLN 49 HB3 0.05 -0.15 0.00 -0.04 2.02 1.87 1f04A31 GLN 49 HG2 0.04 0.00 -0.02 -0.04 2.40 2.39 1f04A31 GLN 49 HG3 0.06 -0.11 0.01 -0.04 2.39 2.30 1f04A31 GLN 49 HE21 0.04 -0.04 0.03 -0.04 6.97 6.95 1f04A31 GLN 49 HE22 0.03 0.08 0.11 -0.04 7.69 7.87 1f04A31 ALA 50 H 0.04 0.33 -0.33 -0.55 8.40 7.89 1f04A31 ALA 50 HA 0.06 -0.06 0.49 -0.75 4.34 4.08 1f04A31 ALA 50 HB3 0.05 0.05 0.19 -0.04 1.41 1.66 1f04A31 GLY 51 H 0.10 0.66 0.32 -0.55 8.43 8.97 1f04A31 GLY 51 HA2 0.09 0.11 0.14 -0.51 4.01 3.84 1f04A31 GLY 51 HA3 0.05 0.16 0.71 -0.51 4.01 4.43 1f04A31 GLY 52 H 0.06 0.56 0.00 -0.55 8.43 8.50 1f04A31 GLY 52 HA2 0.05 -0.29 0.38 -0.51 4.01 3.65 1f04A31 GLY 52 HA3 0.06 0.15 0.65 -0.51 4.01 4.36 1f04A31 ASP 53 H 0.04 0.08 0.19 -0.55 8.40 8.17 1f04A31 ASP 53 HA 0.01 -0.09 0.43 -0.75 4.63 4.23 1f04A31 ASP 53 HB2 0.03 -0.01 0.06 -0.04 2.71 2.76 1f04A31 ASP 53 HB3 0.03 0.21 0.02 -0.04 2.70 2.91 1f04A31 ALA 54 H 0.00 0.18 -0.03 -0.55 8.40 8.01 1f04A31 ALA 54 HA 0.04 0.21 0.83 -0.75 4.34 4.66 1f04A31 ALA 54 HB3 0.03 0.08 -0.04 -0.04 1.41 1.44 1f04A31 THR 55 H -0.05 0.09 0.03 -0.55 8.28 7.81 1f04A31 THR 55 HA -0.15 0.08 0.46 -0.75 4.39 4.02 1f04A31 THR 55 HB -0.17 0.04 0.18 -0.04 4.32 4.33 1f04A31 THR 55 HG23 -0.78 0.06 0.03 -0.04 1.22 0.49 1f04A31 ALA 56 H -0.03 0.11 -0.14 -0.55 8.40 7.80 1f04A31 ALA 56 HA 0.02 0.09 0.30 -0.75 4.34 3.99 1f04A31 ALA 56 HB3 0.01 0.04 0.03 -0.04 1.41 1.45 1f04A31 ASN 57 H 0.05 0.06 -0.40 -0.55 8.53 7.69 1f04A31 ASN 57 HA 0.06 0.07 0.37 -0.75 4.76 4.51 1f04A31 ASN 57 HB2 0.06 -0.01 0.12 -0.04 2.88 3.02 1f04A31 ASN 57 HB3 0.10 0.06 -0.02 -0.04 2.79 2.90 1f04A31 ASN 57 HD21 0.04 -0.07 -0.01 -0.04 7.03 6.95 1f04A31 ASN 57 HD22 0.03 0.02 -0.01 -0.04 7.74 7.74 1f04A31 PHE 58 H 0.21 0.68 -0.04 -0.55 8.34 8.63 1f04A31 PHE 58 HA 0.15 -0.00 0.37 -0.75 4.62 4.38 1f04A31 PHE 58 HB2 -0.05 -0.00 0.05 -0.04 3.15 3.11 1f04A31 PHE 58 HB3 -0.02 0.07 0.17 -0.04 3.06 3.24 1f04A31 PHE 58 HD2 -0.18 -0.00 -0.11 -0.04 7.28 6.94 1f04A31 PHE 58 HE2 -0.36 0.00 -0.11 -0.04 7.38 6.87 1f04A31 PHE 58 HZ -0.15 0.00 -0.16 -0.04 7.32 6.97 1f04A31 GLU 59 H 0.23 0.57 -0.13 -0.55 8.60 8.73 1f04A31 GLU 59 HA 0.03 0.09 0.40 -0.75 4.29 4.06 1f04A31 GLU 59 HB2 0.10 0.06 0.11 -0.04 2.09 2.32 1f04A31 GLU 59 HB3 0.10 -0.02 -0.01 -0.04 1.99 2.03 1f04A31 GLU 59 HG2 0.40 0.03 0.05 -0.04 2.34 2.78 1f04A31 GLU 59 HG3 0.24 -0.10 -0.04 -0.04 2.34 2.40 1f04A31 ALA 60 H 0.06 0.55 -0.15 -0.55 8.40 8.32 1f04A31 ALA 60 HA 0.01 -0.02 0.36 -0.75 4.34 3.94 1f04A31 ALA 60 HB3 0.03 0.00 0.10 -0.04 1.41 1.50 1f04A31 VAL 61 H 0.02 0.48 -0.26 -0.55 8.24 7.93 1f04A31 VAL 61 HA -0.08 0.01 0.58 -0.75 4.13 3.88 1f04A31 VAL 61 HB -0.06 0.18 0.14 -0.04 2.12 2.34 1f04A31 VAL 61 HG13 -0.43 -0.07 -0.08 -0.04 0.97 0.34 1f04A31 VAL 61 HG23 0.04 0.01 0.01 -0.04 0.95 0.97 1f04A31 GLY 62 H -0.12 0.49 -0.16 -0.55 8.43 8.10 1f04A31 GLY 62 HA2 -0.08 0.14 0.31 -0.51 4.01 3.87 1f04A31 GLY 62 HA3 -0.12 0.05 0.73 -0.51 4.01 4.17 1f04A31 HIS 63 H -0.34 0.14 -0.15 -0.55 8.41 7.52 1f04A31 HIS 63 HA -0.12 -0.10 0.36 -0.75 4.63 4.01 1f04A31 HIS 63 HB2 -0.87 0.19 -0.18 -0.04 3.26 2.36 1f04A31 HIS 63 HB3 -0.18 -0.05 -0.06 -0.04 3.20 2.86 1f04A31 HIS 63 HD2 0.08 -0.06 -0.03 -0.04 6.97 6.91 1f04A31 HIS 63 HE1 0.02 0.01 -0.02 -0.04 7.75 7.71 1f04A31 SER 64 H -0.01 0.05 0.09 -0.55 8.46 8.05 1f04A31 SER 64 HA 0.01 0.21 0.30 -0.75 4.49 4.25 1f04A31 SER 64 HB2 -0.01 0.12 0.12 -0.04 3.95 4.13 1f04A31 SER 64 HB3 0.02 -0.08 0.09 -0.04 3.93 3.91 1f04A31 THR 65 H 0.02 0.18 0.16 -0.55 8.28 8.09 1f04A31 THR 65 HA 0.03 0.15 0.34 -0.75 4.39 4.16 1f04A31 THR 65 HB 0.02 -0.04 0.11 -0.04 4.32 4.37 1f04A31 THR 65 HG23 0.02 0.03 -0.01 -0.04 1.22 1.21 1f04A31 ASP 66 H 0.03 0.08 -0.15 -0.55 8.40 7.81 1f04A31 ASP 66 HA 0.03 0.10 0.40 -0.75 4.63 4.41 1f04A31 ASP 66 HB2 0.03 0.04 0.10 -0.04 2.71 2.83 1f04A31 ASP 66 HB3 0.05 -0.07 0.05 -0.04 2.70 2.69 1f04A31 ALA 67 H 0.08 0.04 -0.35 -0.55 8.40 7.62 1f04A31 ALA 67 HA 0.14 0.03 0.28 -0.75 4.34 4.04 1f04A31 ALA 67 HB3 0.22 0.04 -0.03 -0.04 1.41 1.61 1f04A31 ARG 68 H 0.10 0.54 -0.27 -0.55 8.46 8.27 1f04A31 ARG 68 HA 0.11 0.02 0.42 -0.75 4.34 4.14 1f04A31 ARG 68 HB2 0.06 0.02 0.11 -0.04 1.90 2.05 1f04A31 ARG 68 HB3 0.06 -0.04 -0.01 -0.04 1.80 1.76 1f04A31 ARG 68 HG2 0.17 -0.06 -0.01 -0.04 1.67 1.73 1f04A31 ARG 68 HG3 0.21 -0.01 -0.08 -0.04 1.67 1.76 1f04A31 ARG 68 HD2 0.08 0.11 0.02 -0.04 3.22 3.39 1f04A31 ARG 68 HD3 0.06 -0.01 -0.30 -0.04 3.22 2.94 1f04A31 GLU 69 H 0.04 0.52 -0.18 -0.55 8.60 8.43 1f04A31 GLU 69 HA 0.01 0.05 0.52 -0.75 4.29 4.12 1f04A31 GLU 69 HB2 0.02 0.08 0.22 -0.04 2.09 2.37 1f04A31 GLU 69 HB3 -0.00 -0.03 0.03 -0.04 1.99 1.95 1f04A31 GLU 69 HG2 0.02 0.02 -0.02 -0.04 2.34 2.31 1f04A31 GLU 69 HG3 0.01 -0.06 -0.03 -0.04 2.34 2.22 1f04A31 LEU 70 H 0.02 0.74 0.07 -0.55 8.37 8.65 1f04A31 LEU 70 HA -0.07 -0.00 0.32 -0.75 4.35 3.84 1f04A31 LEU 70 HB2 0.04 0.02 0.07 -0.04 1.64 1.73 1f04A31 LEU 70 HB3 0.07 0.06 0.15 -0.04 1.64 1.88 1f04A31 LEU 70 HG 0.11 0.01 -0.09 -0.04 1.64 1.63 1f04A31 LEU 70 HD13 -0.21 -0.00 -0.06 -0.04 0.93 0.61 1f04A31 LEU 70 HD23 0.14 -0.02 -0.05 -0.04 0.89 0.92 1f04A31 SER 71 H -0.01 0.69 -0.17 -0.55 8.46 8.42 1f04A31 SER 71 HA -0.17 -0.04 0.30 -0.75 4.49 3.83 1f04A31 SER 71 HB2 -1.31 -0.09 -0.02 -0.04 3.95 2.49 1f04A31 SER 71 HB3 -0.29 0.09 0.08 -0.04 3.93 3.76 1f04A31 LYS 72 H 0.01 0.44 -0.34 -0.55 8.42 7.98 1f04A31 LYS 72 HA 0.20 -0.03 0.34 -0.75 4.32 4.08 1f04A31 LYS 72 HB2 0.01 0.19 0.18 -0.04 1.87 2.21 1f04A31 LYS 72 HB3 0.02 -0.06 0.06 -0.04 1.79 1.77 1f04A31 LYS 72 HG2 0.10 -0.06 0.05 -0.04 1.46 1.51 1f04A31 LYS 72 HG3 0.07 0.11 0.10 -0.04 1.46 1.70 1f04A31 LYS 72 HD2 0.02 -0.01 0.03 -0.04 1.69 1.69 1f04A31 LYS 72 HD3 0.01 -0.02 0.02 -0.04 1.68 1.66 1f04A31 LYS 72 HE2 0.03 -0.02 0.01 -0.04 2.99 2.97 1f04A31 LYS 72 HE3 0.03 0.00 -0.00 -0.04 2.99 2.98 1f04A31 THR 73 H -0.08 0.48 -0.20 -0.55 8.28 7.92 1f04A31 THR 73 HA -0.14 0.01 0.52 -0.75 4.39 4.03 1f04A31 THR 73 HB -0.41 0.14 0.14 -0.04 4.32 4.14 1f04A31 THR 73 HG23 -0.36 -0.03 0.02 -0.04 1.22 0.81 1f04A31 PHE 74 H 0.01 0.48 -0.34 -0.55 8.34 7.93 1f04A31 PHE 74 HA -0.06 0.10 0.73 -0.75 4.62 4.63 1f04A31 PHE 74 HB2 -0.08 0.07 0.06 -0.04 3.15 3.15 1f04A31 PHE 74 HB3 -0.04 -0.08 0.10 -0.04 3.06 2.99 1f04A31 PHE 74 HD2 -0.21 0.05 -0.05 -0.04 7.28 7.03 1f04A31 PHE 74 HE2 -0.82 -0.05 -0.09 -0.04 7.38 6.37 1f04A31 PHE 74 HZ -0.88 -0.02 -0.08 -0.04 7.32 6.29 1f04A31 ILE 75 H 0.09 0.44 -0.31 -0.55 8.25 7.92 1f04A31 ILE 75 HA -0.15 0.07 0.65 -0.75 4.18 4.00 1f04A31 ILE 75 HB 0.08 0.02 0.24 -0.04 1.89 2.20 1f04A31 ILE 75 HG12 -0.22 -0.11 0.16 -0.04 1.49 1.28 1f04A31 ILE 75 HG13 -0.41 -0.01 0.04 -0.04 1.21 0.80 1f04A31 ILE 75 HG23 -0.05 -0.02 -0.02 -0.04 0.93 0.80 1f04A31 ILE 75 HD13 -0.06 -0.03 0.00 -0.04 0.88 0.75 1f04A31 ILE 76 H -0.27 0.50 0.42 -0.55 8.25 8.36 1f04A31 ILE 76 HA -0.10 0.18 0.81 -0.75 4.18 4.32 1f04A31 ILE 76 HB -0.34 -0.03 0.10 -0.04 1.89 1.57 1f04A31 ILE 76 HG12 -0.55 -0.00 -0.20 -0.04 1.49 0.69 1f04A31 ILE 76 HG13 -0.46 0.02 -0.16 -0.04 1.21 0.56 1f04A31 ILE 76 HG23 -0.23 0.03 -0.07 -0.04 0.93 0.62 1f04A31 ILE 76 HD13 -1.94 -0.03 -0.17 -0.04 0.88 -1.30 1f04A31 GLY 77 H -0.17 0.31 0.33 -0.55 8.43 8.36 1f04A31 GLY 77 HA2 -0.14 0.02 0.26 -0.51 4.01 3.64 1f04A31 GLY 77 HA3 -0.10 0.21 0.66 -0.51 4.01 4.27 1f04A31 GLU 78 H -0.11 0.19 0.15 -0.55 8.60 8.27 1f04A31 GLU 78 HA 0.00 0.05 1.03 -0.75 4.29 4.62 1f04A31 GLU 78 HB2 0.21 -0.06 0.06 -0.04 2.09 2.26 1f04A31 GLU 78 HB3 0.19 0.15 0.15 -0.04 1.99 2.44 1f04A31 GLU 78 HG2 0.08 0.04 0.05 -0.04 2.34 2.46 1f04A31 GLU 78 HG3 0.00 0.03 0.13 -0.04 2.34 2.46 1f04A31 LEU 79 H 0.09 0.77 0.27 -0.55 8.37 8.96 1f04A31 LEU 79 HA 0.14 0.10 0.56 -0.75 4.35 4.39 1f04A31 LEU 79 HB2 0.11 -0.12 -0.03 -0.04 1.64 1.57 1f04A31 LEU 79 HB3 0.03 0.08 0.16 -0.04 1.64 1.87 1f04A31 LEU 79 HG -0.00 0.20 -0.14 -0.04 1.64 1.66 1f04A31 LEU 79 HD13 0.10 -0.00 0.02 -0.04 0.93 1.00 1f04A31 LEU 79 HD23 0.02 -0.02 -0.05 -0.04 0.89 0.80 1f04A31 HIS 80 H 0.18 0.60 0.25 -0.55 8.41 8.90 1f04A31 HIS 80 HA -0.12 0.14 0.37 -0.75 4.63 4.26 1f04A31 HIS 80 HB2 0.04 0.08 -0.38 -0.04 3.26 2.96 1f04A31 HIS 80 HB3 -0.02 -0.19 0.05 -0.04 3.20 3.00 1f04A31 HIS 80 HD2 0.05 0.12 -0.22 -0.04 6.97 6.88 1f04A31 HIS 80 HE1 -0.02 0.05 -0.00 -0.04 7.75 7.73 1f04A31 PRO 81 HA -0.26 0.13 0.45 -0.51 4.44 4.25 1f04A31 PRO 81 HB2 -0.23 0.05 0.04 -0.04 2.28 2.10 1f04A31 PRO 81 HB3 -0.37 0.08 0.13 -0.04 2.02 1.82 1f04A31 PRO 81 HG2 -0.45 0.01 0.04 -0.04 2.03 1.59 1f04A31 PRO 81 HG3 -0.52 0.09 0.07 -0.04 2.03 1.62 1f04A31 PRO 81 HD2 -1.24 0.05 0.21 -0.04 3.68 2.66 1f04A31 PRO 81 HD3 -1.02 0.23 0.19 -0.04 3.65 3.02 1f04A31 ASP 82 H 0.11 0.02 -0.49 -0.55 8.40 7.49 1f04A31 ASP 82 HA 0.02 0.15 0.42 -0.75 4.63 4.46 1f04A31 ASP 82 HB2 0.26 0.03 0.04 -0.04 2.71 3.01 1f04A31 ASP 82 HB3 0.21 -0.09 0.01 -0.04 2.70 2.79 1f04A31 ASP 83 H 0.04 0.16 -0.25 -0.55 8.40 7.80 1f04A31 ASP 83 HA 0.01 0.06 0.44 -0.75 4.63 4.39 1f04A31 ASP 83 HB2 0.04 -0.20 0.14 -0.04 2.71 2.65 1f04A31 ASP 83 HB3 -0.01 0.20 0.08 -0.04 2.70 2.93 1f04A31 ARG 84 H -0.11 0.12 -0.45 -0.55 8.46 7.46 1f04A31 ARG 84 HA -0.19 0.00 0.01 -0.75 4.34 3.41 1f04A31 ARG 84 HB2 -0.23 0.04 0.07 -0.04 1.90 1.74 1f04A31 ARG 84 HB3 -0.18 0.04 0.05 -0.04 1.80 1.67 1f04A31 ARG 84 HG2 -0.41 0.01 0.01 -0.04 1.67 1.24 1f04A31 ARG 84 HG3 -0.52 -0.01 0.01 -0.04 1.67 1.10 1f04A31 ARG 84 HD2 -1.94 -0.04 -0.04 -0.04 3.22 1.17 1f04A31 ARG 84 HD3 -0.60 -0.08 -0.09 -0.04 3.22 2.42