============================================================================= 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 -6.733 -6.002 -14.233 -99.200 -91.000 TYR 5 0.840 -1.466 -8.582 -8.390 -99.200 -91.000 HIS 13 0.900 1.171 -10.843 -1.251 -99.200 -91.000 TRP 20 1.040 1.787 -7.082 -2.265 -99.200 -91.000 TRP6 20 1.020 0.979 -8.400 -4.092 -99.200 -91.000 HIS 24 0.900 -7.209 7.040 -4.454 -99.200 -91.000 TYR 25 0.840 -12.123 1.403 -7.274 -99.200 -91.000 TYR 28 0.840 -0.248 2.103 -5.683 -99.200 -91.000 PHE 33 1.000 8.323 3.450 0.145 -99.200 -91.000 HIS 37 0.900 5.354 5.328 4.624 -99.200 -91.000 PHE 56 1.000 -1.634 7.356 -0.847 -99.200 -91.000 HIS 61 0.900 0.721 9.294 1.485 -99.200 -91.000 PHE 72 1.000 7.806 1.250 -3.674 -99.200 -91.000 HIS 78 0.900 -10.123 -10.490 -10.661 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1f04A16 ALA 3 HA -0.04 -0.07 0.17 -0.75 4.34 3.65 1f04A16 ALA 3 HB3 -0.03 -0.01 0.02 -0.04 1.41 1.35 1f04A16 VAL 4 H -0.08 0.25 0.18 -0.55 8.24 8.04 1f04A16 VAL 4 HA -0.19 0.19 0.63 -0.75 4.13 4.01 1f04A16 VAL 4 HB -0.15 -0.05 0.04 -0.04 2.12 1.91 1f04A16 VAL 4 HG13 -0.48 -0.02 -0.02 -0.04 0.97 0.41 1f04A16 VAL 4 HG23 -0.10 0.02 -0.15 -0.04 0.95 0.68 1f04A16 LYS 5 H -0.41 0.37 0.28 -0.55 8.42 8.11 1f04A16 LYS 5 HA -0.28 0.06 0.43 -0.75 4.32 3.77 1f04A16 LYS 5 HB2 -0.14 0.06 -0.22 -0.04 1.87 1.52 1f04A16 LYS 5 HB3 -0.32 0.04 -0.01 -0.04 1.79 1.46 1f04A16 LYS 5 HG2 -0.17 0.03 0.08 -0.04 1.46 1.37 1f04A16 LYS 5 HG3 -0.08 -0.03 0.20 -0.04 1.46 1.51 1f04A16 LYS 5 HD2 -0.00 0.02 -0.01 -0.04 1.69 1.65 1f04A16 LYS 5 HD3 0.01 -0.04 0.03 -0.04 1.68 1.65 1f04A16 LYS 5 HE2 -0.00 -0.05 0.07 -0.04 2.99 2.96 1f04A16 LYS 5 HE3 -0.04 0.16 0.10 -0.04 2.99 3.17 1f04A16 TYR 6 H -0.12 0.19 0.18 -0.55 8.29 7.99 1f04A16 TYR 6 HA -0.29 0.27 0.97 -0.75 4.56 4.76 1f04A16 TYR 6 HB2 -0.06 -0.05 -0.02 -0.04 3.06 2.88 1f04A16 TYR 6 HB3 -0.06 0.00 -0.24 -0.04 2.98 2.64 1f04A16 TYR 6 HD2 -0.12 0.03 -0.25 -0.04 7.15 6.76 1f04A16 TYR 6 HE2 -0.09 0.04 -0.07 -0.04 6.85 6.69 1f04A16 TYR 7 H 0.11 0.59 0.31 -0.55 8.29 8.75 1f04A16 TYR 7 HA 0.14 0.13 0.86 -0.75 4.56 4.93 1f04A16 TYR 7 HB2 0.10 0.00 -0.02 -0.04 3.06 3.10 1f04A16 TYR 7 HB3 0.20 -0.01 0.00 -0.04 2.98 3.12 1f04A16 TYR 7 HD2 0.03 -0.02 -0.13 -0.04 7.15 6.98 1f04A16 TYR 7 HE2 -0.05 0.03 -0.33 -0.04 6.85 6.46 1f04A16 THR 8 H 0.12 0.17 0.17 -0.55 8.28 8.18 1f04A16 THR 8 HA 0.06 0.08 0.71 -0.75 4.39 4.48 1f04A16 THR 8 HB -0.06 0.02 0.15 -0.04 4.32 4.39 1f04A16 THR 8 HG23 -0.38 0.05 0.06 -0.04 1.22 0.90 1f04A16 LEU 9 H 0.05 0.17 0.19 -0.55 8.37 8.23 1f04A16 LEU 9 HA 0.08 0.14 0.47 -0.75 4.35 4.28 1f04A16 LEU 9 HB2 0.04 -0.03 0.21 -0.04 1.64 1.82 1f04A16 LEU 9 HB3 0.03 0.03 0.06 -0.04 1.64 1.72 1f04A16 LEU 9 HG 0.06 -0.01 0.14 -0.04 1.64 1.79 1f04A16 LEU 9 HD13 0.04 0.01 0.05 -0.04 0.93 0.99 1f04A16 LEU 9 HD23 0.05 0.05 -0.03 -0.04 0.89 0.91 1f04A16 GLU 10 H 0.02 0.02 -0.19 -0.55 8.60 7.91 1f04A16 GLU 10 HA 0.02 0.15 0.35 -0.75 4.29 4.05 1f04A16 GLU 10 HB2 0.00 0.02 0.09 -0.04 2.09 2.16 1f04A16 GLU 10 HB3 0.00 -0.10 0.06 -0.04 1.99 1.91 1f04A16 GLU 10 HG2 -0.00 0.02 -0.03 -0.04 2.34 2.29 1f04A16 GLU 10 HG3 0.00 0.03 -0.17 -0.04 2.34 2.16 1f04A16 GLU 11 H 0.04 -0.03 -0.15 -0.55 8.60 7.91 1f04A16 GLU 11 HA 0.02 0.07 0.37 -0.75 4.29 4.00 1f04A16 GLU 11 HB2 0.12 -0.22 0.19 -0.04 2.09 2.14 1f04A16 GLU 11 HB3 0.14 0.08 -0.04 -0.04 1.99 2.14 1f04A16 GLU 11 HG2 0.13 0.03 0.06 -0.04 2.34 2.52 1f04A16 GLU 11 HG3 0.06 0.07 0.05 -0.04 2.34 2.47 1f04A16 ILE 12 H 0.11 0.50 -0.28 -0.55 8.25 8.03 1f04A16 ILE 12 HA 0.10 -0.04 0.33 -0.75 4.18 3.82 1f04A16 ILE 12 HB 0.12 0.19 0.11 -0.04 1.89 2.27 1f04A16 ILE 12 HG12 0.27 -0.05 -0.14 -0.04 1.49 1.53 1f04A16 ILE 12 HG13 0.25 -0.03 -0.15 -0.04 1.21 1.25 1f04A16 ILE 12 HG23 0.19 -0.06 -0.36 -0.04 0.93 0.65 1f04A16 ILE 12 HD13 0.15 -0.03 -0.29 -0.04 0.88 0.67 1f04A16 GLN 13 H 0.05 0.53 -0.10 -0.55 8.47 8.41 1f04A16 GLN 13 HA 0.04 -0.03 0.38 -0.75 4.36 4.00 1f04A16 GLN 13 HB2 0.03 -0.00 0.23 -0.04 2.15 2.36 1f04A16 GLN 13 HB3 0.02 -0.07 -0.01 -0.04 2.02 1.92 1f04A16 GLN 13 HG2 0.04 0.10 -0.06 -0.04 2.40 2.44 1f04A16 GLN 13 HG3 0.03 -0.12 -0.07 -0.04 2.39 2.18 1f04A16 GLN 13 HE21 0.02 -0.05 -0.07 -0.04 6.97 6.83 1f04A16 GLN 13 HE22 0.02 0.03 -0.02 -0.04 7.69 7.67 1f04A16 LYS 14 H 0.02 0.54 -0.17 -0.55 8.42 8.25 1f04A16 LYS 14 HA -0.02 -0.03 0.31 -0.75 4.32 3.83 1f04A16 LYS 14 HB2 0.05 0.20 0.13 -0.04 1.87 2.21 1f04A16 LYS 14 HB3 -0.05 -0.08 0.05 -0.04 1.79 1.67 1f04A16 LYS 14 HG2 -0.02 -0.04 0.02 -0.04 1.46 1.39 1f04A16 LYS 14 HG3 0.00 0.11 0.00 -0.04 1.46 1.53 1f04A16 LYS 14 HD2 0.00 -0.06 -0.03 -0.04 1.69 1.56 1f04A16 LYS 14 HD3 -0.02 -0.01 0.00 -0.04 1.68 1.61 1f04A16 LYS 14 HE2 -0.01 -0.03 -0.06 -0.04 2.99 2.85 1f04A16 LYS 14 HE3 -0.01 -0.04 -0.04 -0.04 2.99 2.87 1f04A16 HIS 15 H 0.05 0.48 -0.72 -0.55 8.41 7.68 1f04A16 HIS 15 HA -0.27 -0.04 0.55 -0.75 4.63 4.12 1f04A16 HIS 15 HB2 -0.37 0.18 0.21 -0.04 3.26 3.24 1f04A16 HIS 15 HB3 -0.56 -0.22 -0.01 -0.04 3.20 2.37 1f04A16 HIS 15 HD2 -0.44 0.09 -0.07 -0.04 6.97 6.51 1f04A16 HIS 15 HE1 -1.10 -0.01 -0.04 -0.04 7.75 6.55 1f04A16 ASN 16 H -0.06 0.38 -0.09 -0.55 8.53 8.22 1f04A16 ASN 16 HA 0.01 0.14 0.79 -0.75 4.76 4.95 1f04A16 ASN 16 HB2 0.01 0.01 0.10 -0.04 2.88 2.95 1f04A16 ASN 16 HB3 0.02 0.11 -0.15 -0.04 2.79 2.72 1f04A16 ASN 16 HD21 -0.02 0.37 -0.03 -0.04 7.03 7.32 1f04A16 ASN 16 HD22 -0.02 -0.18 -0.03 -0.04 7.74 7.47 1f04A16 ASN 17 H -0.04 0.59 0.13 -0.55 8.53 8.66 1f04A16 ASN 17 HA -0.03 0.21 0.86 -0.75 4.76 5.04 1f04A16 ASN 17 HB2 -0.09 0.01 0.06 -0.04 2.88 2.81 1f04A16 ASN 17 HB3 -0.06 -0.08 -0.03 -0.04 2.79 2.59 1f04A16 ASN 17 HD21 -0.05 -0.03 0.00 -0.04 7.03 6.91 1f04A16 ASN 17 HD22 -0.04 0.02 0.02 -0.04 7.74 7.69 1f04A16 SER 18 H -0.03 0.16 0.06 -0.55 8.46 8.11 1f04A16 SER 18 HA -0.01 0.14 0.52 -0.75 4.49 4.38 1f04A16 SER 18 HB2 -0.02 -0.01 0.19 -0.04 3.95 4.07 1f04A16 SER 18 HB3 -0.01 0.02 0.16 -0.04 3.93 4.06 1f04A16 LYS 19 H -0.02 0.75 -0.58 -0.55 8.42 8.02 1f04A16 LYS 19 HA 0.00 0.06 0.26 -0.75 4.32 3.88 1f04A16 LYS 19 HB2 -0.04 -0.03 -0.24 -0.04 1.87 1.53 1f04A16 LYS 19 HB3 -0.04 -0.05 0.03 -0.04 1.79 1.69 1f04A16 LYS 19 HG2 0.00 -0.03 0.07 -0.04 1.46 1.45 1f04A16 LYS 19 HG3 -0.01 0.21 0.25 -0.04 1.46 1.87 1f04A16 LYS 19 HD2 -0.03 -0.01 0.00 -0.04 1.69 1.62 1f04A16 LYS 19 HD3 -0.02 -0.04 -0.01 -0.04 1.68 1.57 1f04A16 LYS 19 HE2 0.00 -0.01 0.01 -0.04 2.99 2.95 1f04A16 LYS 19 HE3 -0.01 0.03 0.03 -0.04 2.99 3.01 1f04A16 SER 20 H -0.08 0.10 -0.03 -0.55 8.46 7.91 1f04A16 SER 20 HA -0.02 -0.03 0.32 -0.75 4.49 3.99 1f04A16 SER 20 HB2 -0.22 -0.03 0.15 -0.04 3.95 3.81 1f04A16 SER 20 HB3 -0.42 0.05 0.03 -0.04 3.93 3.55 1f04A16 THR 21 H 0.15 0.02 0.21 -0.55 8.28 8.11 1f04A16 THR 21 HA 0.10 0.34 0.84 -0.75 4.39 4.92 1f04A16 THR 21 HB 0.07 -0.09 0.04 -0.04 4.32 4.30 1f04A16 THR 21 HG23 0.04 -0.02 -0.20 -0.04 1.22 1.00 1f04A16 TRP 22 H 0.26 0.62 0.28 -0.55 7.97 8.59 1f04A16 TRP 22 HA -0.05 0.27 0.93 -0.75 4.62 5.02 1f04A16 TRP 22 HB2 -0.10 0.20 0.11 -0.04 3.23 3.40 1f04A16 TRP 22 HB3 -0.15 -0.08 0.07 -0.04 3.23 3.04 1f04A16 TRP 22 HD1 0.01 -0.05 -0.35 -0.04 7.22 6.78 1f04A16 TRP 22 HE1 0.03 -0.05 -0.00 -0.04 10.20 10.14 1f04A16 TRP 22 HE3 -0.52 -0.02 -0.10 -0.04 7.59 6.90 1f04A16 TRP 22 HZ2 -0.12 0.01 -0.04 -0.04 7.44 7.25 1f04A16 TRP 22 HZ3 -1.05 -0.07 -0.15 -0.04 7.13 5.82 1f04A16 TRP 22 HH2 -0.64 0.02 -0.08 -0.04 7.19 6.45 1f04A16 LEU 23 H 0.05 0.34 0.25 -0.55 8.37 8.47 1f04A16 LEU 23 HA 0.08 -0.00 0.36 -0.75 4.35 4.03 1f04A16 LEU 23 HB2 0.03 -0.15 0.03 -0.04 1.64 1.50 1f04A16 LEU 23 HB3 0.06 0.23 0.10 -0.04 1.64 1.99 1f04A16 LEU 23 HG 0.03 -0.01 -0.38 -0.04 1.64 1.24 1f04A16 LEU 23 HD13 -0.03 -0.02 -0.29 -0.04 0.93 0.54 1f04A16 LEU 23 HD23 0.00 0.04 -0.25 -0.04 0.89 0.64 1f04A16 ILE 24 H 0.03 0.05 0.10 -0.55 8.25 7.88 1f04A16 ILE 24 HA 0.03 0.40 0.74 -0.75 4.18 4.59 1f04A16 ILE 24 HB 0.06 -0.06 -0.03 -0.04 1.89 1.82 1f04A16 ILE 24 HG12 0.07 0.05 -0.28 -0.04 1.49 1.29 1f04A16 ILE 24 HG13 0.07 -0.08 -0.42 -0.04 1.21 0.75 1f04A16 ILE 24 HG23 0.12 -0.03 -0.21 -0.04 0.93 0.76 1f04A16 ILE 24 HD13 0.09 0.08 -0.01 -0.04 0.88 1.00 1f04A16 LEU 25 H 0.12 0.86 0.15 -0.55 8.37 8.95 1f04A16 LEU 25 HA -0.22 -0.03 0.78 -0.75 4.35 4.12 1f04A16 LEU 25 HB2 -0.08 0.11 0.06 -0.04 1.64 1.69 1f04A16 LEU 25 HB3 -0.31 0.06 0.01 -0.04 1.64 1.35 1f04A16 LEU 25 HG -0.93 0.03 -0.06 -0.04 1.64 0.63 1f04A16 LEU 25 HD13 -0.14 -0.05 -0.51 -0.04 0.93 0.19 1f04A16 LEU 25 HD23 -1.06 0.03 -0.13 -0.04 0.89 -0.32 1f04A16 HIS 26 H -0.31 0.08 0.05 -0.55 8.41 7.69 1f04A16 HIS 26 HA -0.28 0.02 0.32 -0.75 4.63 3.93 1f04A16 HIS 26 HB2 -0.02 0.20 0.15 -0.04 3.26 3.55 1f04A16 HIS 26 HB3 -0.12 0.03 0.13 -0.04 3.20 3.20 1f04A16 HIS 26 HD2 -0.04 0.11 -0.33 -0.04 6.97 6.66 1f04A16 HIS 26 HE1 0.06 0.02 -0.04 -0.04 7.75 7.75 1f04A16 TYR 27 H 0.09 0.01 -0.11 -0.55 8.29 7.73 1f04A16 TYR 27 HA 0.04 -0.03 0.23 -0.75 4.56 4.04 1f04A16 TYR 27 HB2 0.06 0.23 0.02 -0.04 3.06 3.33 1f04A16 TYR 27 HB3 0.05 -0.00 0.18 -0.04 2.98 3.16 1f04A16 TYR 27 HD2 0.04 0.00 -0.03 -0.04 7.15 7.12 1f04A16 TYR 27 HE2 0.03 0.03 -0.03 -0.04 6.85 6.84 1f04A16 LYS 28 H 0.10 0.05 -0.64 -0.55 8.42 7.38 1f04A16 LYS 28 HA -0.08 0.07 0.98 -0.75 4.32 4.54 1f04A16 LYS 28 HB2 0.12 0.19 0.04 -0.04 1.87 2.19 1f04A16 LYS 28 HB3 -0.34 0.07 0.02 -0.04 1.79 1.50 1f04A16 LYS 28 HG2 -0.02 -0.01 0.02 -0.04 1.46 1.41 1f04A16 LYS 28 HG3 0.09 0.06 -0.39 -0.04 1.46 1.18 1f04A16 LYS 28 HD2 0.11 0.04 0.01 -0.04 1.69 1.81 1f04A16 LYS 28 HD3 0.05 -0.00 -0.00 -0.04 1.68 1.68 1f04A16 LYS 28 HE2 0.02 -0.01 -0.00 -0.04 2.99 2.95 1f04A16 LYS 28 HE3 0.06 -0.00 -0.01 -0.04 2.99 3.00 1f04A16 VAL 29 H -0.27 0.57 0.24 -0.55 8.24 8.23 1f04A16 VAL 29 HA -0.20 0.26 0.81 -0.75 4.13 4.25 1f04A16 VAL 29 HB -0.25 -0.02 -0.12 -0.04 2.12 1.69 1f04A16 VAL 29 HG13 -0.39 0.00 -0.14 -0.04 0.97 0.41 1f04A16 VAL 29 HG23 0.08 -0.04 -0.37 -0.04 0.95 0.58 1f04A16 TYR 30 H -0.19 0.42 0.27 -0.55 8.29 8.24 1f04A16 TYR 30 HA -0.23 0.34 0.84 -0.75 4.56 4.76 1f04A16 TYR 30 HB2 -0.20 -0.09 0.02 -0.04 3.06 2.75 1f04A16 TYR 30 HB3 -0.19 0.07 -0.14 -0.04 2.98 2.68 1f04A16 TYR 30 HD2 -0.13 0.04 -0.25 -0.04 7.15 6.78 1f04A16 TYR 30 HE2 -0.09 0.10 -0.28 -0.04 6.85 6.54 1f04A16 ASP 31 H -0.27 0.58 0.24 -0.55 8.40 8.40 1f04A16 ASP 31 HA -0.33 0.09 0.95 -0.75 4.63 4.57 1f04A16 ASP 31 HB2 -0.55 0.01 0.12 -0.04 2.71 2.25 1f04A16 ASP 31 HB3 -0.08 0.13 0.18 -0.04 2.70 2.89 1f04A16 LEU 32 H 0.04 0.54 0.33 -0.55 8.37 8.73 1f04A16 LEU 32 HA -0.49 0.18 0.69 -0.75 4.35 3.97 1f04A16 LEU 32 HB2 -0.03 0.12 0.02 -0.04 1.64 1.71 1f04A16 LEU 32 HB3 0.01 -0.06 0.05 -0.04 1.64 1.60 1f04A16 LEU 32 HG -0.16 -0.01 -0.70 -0.04 1.64 0.73 1f04A16 LEU 32 HD13 -0.07 0.00 -0.15 -0.04 0.93 0.67 1f04A16 LEU 32 HD23 -0.53 0.01 -0.12 -0.04 0.89 0.21 1f04A16 THR 33 H 0.13 0.11 0.08 -0.55 8.28 8.05 1f04A16 THR 33 HA 0.09 0.25 0.48 -0.75 4.39 4.45 1f04A16 THR 33 HB 0.18 -0.01 0.12 -0.04 4.32 4.57 1f04A16 THR 33 HG23 0.06 0.04 -0.19 -0.04 1.22 1.08 1f04A16 LYS 34 H 0.11 0.12 -0.18 -0.55 8.42 7.92 1f04A16 LYS 34 HA 0.10 0.15 0.65 -0.75 4.32 4.47 1f04A16 LYS 34 HB2 0.15 -0.01 0.04 -0.04 1.87 2.02 1f04A16 LYS 34 HB3 0.16 0.05 0.10 -0.04 1.79 2.06 1f04A16 LYS 34 HG2 0.08 0.02 0.05 -0.04 1.46 1.57 1f04A16 LYS 34 HG3 0.09 -0.03 -0.06 -0.04 1.46 1.41 1f04A16 LYS 34 HD2 0.10 0.01 -0.00 -0.04 1.69 1.76 1f04A16 LYS 34 HD3 0.09 0.01 0.02 -0.04 1.68 1.76 1f04A16 LYS 34 HE2 0.05 0.00 -0.01 -0.04 2.99 3.00 1f04A16 LYS 34 HE3 0.06 -0.01 -0.02 -0.04 2.99 2.97 1f04A16 PHE 35 H 0.12 0.39 -0.78 -0.55 8.34 7.51 1f04A16 PHE 35 HA 0.08 0.12 0.73 -0.75 4.62 4.80 1f04A16 PHE 35 HB2 -0.64 -0.02 -0.03 -0.04 3.15 2.43 1f04A16 PHE 35 HB3 -0.28 0.13 0.03 -0.04 3.06 2.90 1f04A16 PHE 35 HD2 0.07 0.03 -0.03 -0.04 7.28 7.31 1f04A16 PHE 35 HE2 0.27 0.00 -0.07 -0.04 7.38 7.54 1f04A16 PHE 35 HZ 0.25 -0.02 -0.07 -0.04 7.32 7.43 1f04A16 LEU 36 H 0.05 0.39 0.02 -0.55 8.37 8.28 1f04A16 LEU 36 HA -0.06 0.05 0.37 -0.75 4.35 3.96 1f04A16 LEU 36 HB2 0.01 -0.02 0.15 -0.04 1.64 1.74 1f04A16 LEU 36 HB3 -0.00 -0.08 0.02 -0.04 1.64 1.54 1f04A16 LEU 36 HG 0.02 0.16 0.16 -0.04 1.64 1.95 1f04A16 LEU 36 HD13 0.02 0.02 0.04 -0.04 0.93 0.97 1f04A16 LEU 36 HD23 -0.02 -0.02 -0.02 -0.04 0.89 0.79 1f04A16 GLU 37 H 0.01 0.10 -0.24 -0.55 8.60 7.92 1f04A16 GLU 37 HA -0.01 0.06 0.39 -0.75 4.29 3.97 1f04A16 GLU 37 HB2 0.02 -0.03 0.04 -0.04 2.09 2.08 1f04A16 GLU 37 HB3 0.02 0.05 -0.10 -0.04 1.99 1.91 1f04A16 GLU 37 HG2 0.00 0.04 0.02 -0.04 2.34 2.36 1f04A16 GLU 37 HG3 0.01 -0.04 0.01 -0.04 2.34 2.27 1f04A16 GLU 38 H -0.04 0.02 -0.39 -0.55 8.60 7.64 1f04A16 GLU 38 HA -0.03 -0.01 0.36 -0.75 4.29 3.86 1f04A16 GLU 38 HB2 -0.17 0.08 0.15 -0.04 2.09 2.10 1f04A16 GLU 38 HB3 0.11 -0.05 -0.01 -0.04 1.99 2.00 1f04A16 GLU 38 HG2 0.10 -0.05 0.00 -0.04 2.34 2.35 1f04A16 GLU 38 HG3 0.21 0.17 0.13 -0.04 2.34 2.82 1f04A16 HIS 39 H -0.42 0.60 -0.18 -0.55 8.41 7.86 1f04A16 HIS 39 HA -0.51 -0.03 0.36 -0.75 4.63 3.69 1f04A16 HIS 39 HB2 -1.05 -0.06 -0.00 -0.04 3.26 2.11 1f04A16 HIS 39 HB3 -0.31 0.14 0.04 -0.04 3.20 3.02 1f04A16 HIS 39 HD2 0.19 -0.02 -0.04 -0.04 6.97 7.06 1f04A16 HIS 39 HE1 0.06 -0.07 -0.04 -0.04 7.75 7.66 1f04A16 PRO 40 HA -0.11 0.14 0.27 -0.51 4.44 4.23 1f04A16 PRO 40 HB2 -0.12 -0.02 -0.01 -0.04 2.28 2.09 1f04A16 PRO 40 HB3 -0.12 0.05 0.09 -0.04 2.02 2.00 1f04A16 PRO 40 HG2 -0.34 -0.05 0.12 -0.04 2.03 1.72 1f04A16 PRO 40 HG3 -0.19 0.02 0.09 -0.04 2.03 1.91 1f04A16 PRO 40 HD2 -0.92 0.04 0.20 -0.04 3.68 2.96 1f04A16 PRO 40 HD3 -0.28 0.22 0.25 -0.04 3.65 3.80 1f04A16 GLY 41 H -0.41 0.08 -0.07 -0.55 8.43 7.48 1f04A16 GLY 41 HA2 0.03 -0.02 0.49 -0.51 4.01 4.00 1f04A16 GLY 41 HA3 0.19 0.01 0.25 -0.51 4.01 3.95 1f04A16 GLY 42 H 0.04 0.08 0.19 -0.55 8.43 8.20 1f04A16 GLY 42 HA2 0.02 0.13 0.31 -0.51 4.01 3.96 1f04A16 GLY 42 HA3 0.02 -0.05 0.34 -0.51 4.01 3.82 1f04A16 GLU 43 H 0.02 0.23 0.13 -0.55 8.60 8.43 1f04A16 GLU 43 HA -0.01 0.13 0.37 -0.75 4.29 4.03 1f04A16 GLU 43 HB2 -0.00 0.01 0.01 -0.04 2.09 2.06 1f04A16 GLU 43 HB3 -0.00 0.16 0.01 -0.04 1.99 2.11 1f04A16 GLU 43 HG2 0.00 0.06 0.05 -0.04 2.34 2.41 1f04A16 GLU 43 HG3 0.00 -0.14 0.01 -0.04 2.34 2.17 1f04A16 ALA 44 H 0.01 0.07 -0.31 -0.55 8.40 7.63 1f04A16 ALA 44 HA 0.01 0.07 0.34 -0.75 4.34 4.01 1f04A16 ALA 44 HB3 0.01 0.01 0.02 -0.04 1.41 1.41 1f04A16 VAL 45 H 0.02 0.47 -0.28 -0.55 8.24 7.90 1f04A16 VAL 45 HA 0.02 0.04 0.54 -0.75 4.13 3.98 1f04A16 VAL 45 HB 0.03 -0.05 0.05 -0.04 2.12 2.10 1f04A16 VAL 45 HG13 0.06 0.06 -0.17 -0.04 0.97 0.88 1f04A16 VAL 45 HG23 0.03 -0.01 -0.01 -0.04 0.95 0.92 1f04A16 LEU 46 H -0.02 0.36 -0.13 -0.55 8.37 8.04 1f04A16 LEU 46 HA -0.04 -0.01 0.36 -0.75 4.35 3.90 1f04A16 LEU 46 HB2 -0.08 0.05 0.09 -0.04 1.64 1.66 1f04A16 LEU 46 HB3 -0.07 -0.02 -0.06 -0.04 1.64 1.45 1f04A16 LEU 46 HG -0.20 -0.05 -0.05 -0.04 1.64 1.30 1f04A16 LEU 46 HD13 -0.38 0.02 -0.15 -0.04 0.93 0.38 1f04A16 LEU 46 HD23 -0.44 0.02 -0.09 -0.04 0.89 0.34 1f04A16 ARG 47 H -0.00 0.51 -0.43 -0.55 8.46 7.99 1f04A16 ARG 47 HA 0.02 0.05 0.39 -0.75 4.34 4.04 1f04A16 ARG 47 HB2 0.00 0.05 -0.02 -0.04 1.90 1.89 1f04A16 ARG 47 HB3 0.01 0.01 0.01 -0.04 1.80 1.79 1f04A16 ARG 47 HG2 0.01 0.02 -0.09 -0.04 1.67 1.57 1f04A16 ARG 47 HG3 0.00 -0.11 -0.17 -0.04 1.67 1.36 1f04A16 ARG 47 HD2 0.01 0.03 -0.17 -0.04 3.22 3.04 1f04A16 ARG 47 HD3 0.00 0.02 -0.30 -0.04 3.22 2.91 1f04A16 ALA 48 H 0.01 0.63 0.10 -0.55 8.40 8.60 1f04A16 ALA 48 HA 0.01 0.04 0.39 -0.75 4.34 4.03 1f04A16 ALA 48 HB3 0.01 -0.03 0.13 -0.04 1.41 1.48 1f04A16 GLN 49 H 0.02 0.52 -0.19 -0.55 8.47 8.27 1f04A16 GLN 49 HA 0.03 0.06 0.62 -0.75 4.36 4.31 1f04A16 GLN 49 HB2 0.03 0.21 0.01 -0.04 2.15 2.35 1f04A16 GLN 49 HB3 0.04 -0.18 0.05 -0.04 2.02 1.88 1f04A16 GLN 49 HG2 0.03 0.00 -0.02 -0.04 2.40 2.37 1f04A16 GLN 49 HG3 0.05 -0.08 -0.02 -0.04 2.39 2.29 1f04A16 GLN 49 HE21 0.03 0.01 -0.08 -0.04 6.97 6.88 1f04A16 GLN 49 HE22 0.03 -0.03 0.02 -0.04 7.69 7.67 1f04A16 ALA 50 H 0.03 0.23 -0.73 -0.55 8.40 7.38 1f04A16 ALA 50 HA 0.06 -0.05 0.58 -0.75 4.34 4.17 1f04A16 ALA 50 HB3 0.05 0.01 0.28 -0.04 1.41 1.72 1f04A16 GLY 51 H 0.10 0.71 0.27 -0.55 8.43 8.97 1f04A16 GLY 51 HA2 0.07 0.18 0.11 -0.51 4.01 3.85 1f04A16 GLY 51 HA3 0.05 0.17 0.64 -0.51 4.01 4.35 1f04A16 GLY 52 H 0.06 0.24 -0.14 -0.55 8.43 8.04 1f04A16 GLY 52 HA2 0.06 -0.27 0.30 -0.51 4.01 3.60 1f04A16 GLY 52 HA3 0.07 0.19 0.83 -0.51 4.01 4.60 1f04A16 ASP 53 H 0.04 0.20 0.02 -0.55 8.40 8.11 1f04A16 ASP 53 HA 0.03 -0.02 0.41 -0.75 4.63 4.29 1f04A16 ASP 53 HB2 0.04 0.19 0.09 -0.04 2.71 2.99 1f04A16 ASP 53 HB3 0.03 0.09 0.12 -0.04 2.70 2.90 1f04A16 ALA 54 H 0.00 0.29 0.24 -0.55 8.40 8.39 1f04A16 ALA 54 HA 0.03 0.17 0.79 -0.75 4.34 4.58 1f04A16 ALA 54 HB3 0.03 0.10 0.04 -0.04 1.41 1.54 1f04A16 THR 55 H -0.04 0.12 0.16 -0.55 8.28 7.97 1f04A16 THR 55 HA -0.20 0.10 0.55 -0.75 4.39 4.09 1f04A16 THR 55 HB -0.14 0.03 0.21 -0.04 4.32 4.38 1f04A16 THR 55 HG23 -0.77 0.05 0.02 -0.04 1.22 0.48 1f04A16 ALA 56 H -0.02 0.11 -0.04 -0.55 8.40 7.90 1f04A16 ALA 56 HA 0.03 0.10 0.33 -0.75 4.34 4.03 1f04A16 ALA 56 HB3 0.02 0.04 0.05 -0.04 1.41 1.47 1f04A16 ASN 57 H 0.04 0.01 -0.37 -0.55 8.53 7.67 1f04A16 ASN 57 HA 0.05 0.08 0.38 -0.75 4.76 4.52 1f04A16 ASN 57 HB2 0.05 -0.06 0.11 -0.04 2.88 2.95 1f04A16 ASN 57 HB3 0.09 0.09 -0.02 -0.04 2.79 2.90 1f04A16 ASN 57 HD21 0.06 0.00 -0.04 -0.04 7.03 7.01 1f04A16 ASN 57 HD22 0.04 0.01 -0.02 -0.04 7.74 7.73 1f04A16 PHE 58 H 0.19 0.59 -0.12 -0.55 8.34 8.46 1f04A16 PHE 58 HA 0.13 0.02 0.33 -0.75 4.62 4.35 1f04A16 PHE 58 HB2 -0.06 0.01 0.08 -0.04 3.15 3.13 1f04A16 PHE 58 HB3 -0.05 0.07 0.20 -0.04 3.06 3.24 1f04A16 PHE 58 HD2 -0.15 0.00 -0.10 -0.04 7.28 6.99 1f04A16 PHE 58 HE2 -0.46 0.00 -0.10 -0.04 7.38 6.78 1f04A16 PHE 58 HZ -0.23 -0.00 -0.15 -0.04 7.32 6.89 1f04A16 GLU 59 H 0.22 0.55 -0.11 -0.55 8.60 8.71 1f04A16 GLU 59 HA -0.03 0.02 0.43 -0.75 4.29 3.96 1f04A16 GLU 59 HB2 0.14 -0.02 0.05 -0.04 2.09 2.22 1f04A16 GLU 59 HB3 0.34 -0.03 0.08 -0.04 1.99 2.34 1f04A16 GLU 59 HG2 0.14 -0.10 -0.05 -0.04 2.34 2.28 1f04A16 GLU 59 HG3 0.09 0.09 0.19 -0.04 2.34 2.67 1f04A16 ALA 60 H 0.05 0.56 -0.09 -0.55 8.40 8.37 1f04A16 ALA 60 HA 0.01 -0.03 0.32 -0.75 4.34 3.89 1f04A16 ALA 60 HB3 0.02 -0.02 0.10 -0.04 1.41 1.47 1f04A16 VAL 61 H 0.02 0.58 -0.17 -0.55 8.24 8.11 1f04A16 VAL 61 HA -0.04 -0.05 0.50 -0.75 4.13 3.78 1f04A16 VAL 61 HB 0.02 0.13 0.13 -0.04 2.12 2.36 1f04A16 VAL 61 HG13 -0.17 0.01 -0.08 -0.04 0.97 0.69 1f04A16 VAL 61 HG23 0.05 -0.03 0.01 -0.04 0.95 0.94 1f04A16 GLY 62 H -0.12 0.38 -0.23 -0.55 8.43 7.92 1f04A16 GLY 62 HA2 -0.12 0.02 0.35 -0.51 4.01 3.75 1f04A16 GLY 62 HA3 -0.14 0.09 0.66 -0.51 4.01 4.12 1f04A16 HIS 63 H -0.09 0.23 0.04 -0.55 8.41 8.04 1f04A16 HIS 63 HA -0.10 0.05 0.68 -0.75 4.63 4.50 1f04A16 HIS 63 HB2 -0.58 -0.00 -0.03 -0.04 3.26 2.60 1f04A16 HIS 63 HB3 -0.08 -0.05 -0.06 -0.04 3.20 2.97 1f04A16 HIS 63 HD2 0.11 -0.09 -0.01 -0.04 6.97 6.94 1f04A16 HIS 63 HE1 -0.04 -0.04 -0.04 -0.04 7.75 7.59 1f04A16 SER 64 H -0.00 0.14 0.09 -0.55 8.46 8.14 1f04A16 SER 64 HA 0.01 0.17 0.39 -0.75 4.49 4.30 1f04A16 SER 64 HB2 0.02 -0.07 0.08 -0.04 3.95 3.94 1f04A16 SER 64 HB3 0.01 -0.04 0.18 -0.04 3.93 4.03 1f04A16 THR 65 H 0.02 0.18 0.16 -0.55 8.28 8.09 1f04A16 THR 65 HA 0.03 0.14 0.38 -0.75 4.39 4.19 1f04A16 THR 65 HB 0.01 0.09 0.03 -0.04 4.32 4.40 1f04A16 THR 65 HG23 0.01 0.04 0.09 -0.04 1.22 1.31 1f04A16 ASP 66 H 0.03 0.11 -0.06 -0.55 8.40 7.93 1f04A16 ASP 66 HA 0.03 0.11 0.35 -0.75 4.63 4.36 1f04A16 ASP 66 HB2 0.02 -0.01 0.11 -0.04 2.71 2.79 1f04A16 ASP 66 HB3 0.04 0.04 0.01 -0.04 2.70 2.75 1f04A16 ALA 67 H 0.07 0.05 -0.43 -0.55 8.40 7.54 1f04A16 ALA 67 HA 0.14 0.06 0.39 -0.75 4.34 4.18 1f04A16 ALA 67 HB3 0.21 0.04 -0.01 -0.04 1.41 1.61 1f04A16 ARG 68 H 0.09 0.60 -0.15 -0.55 8.46 8.45 1f04A16 ARG 68 HA 0.12 0.01 0.40 -0.75 4.34 4.11 1f04A16 ARG 68 HB2 0.05 0.04 0.10 -0.04 1.90 2.05 1f04A16 ARG 68 HB3 0.05 -0.04 0.02 -0.04 1.80 1.79 1f04A16 ARG 68 HG2 0.15 -0.06 -0.01 -0.04 1.67 1.71 1f04A16 ARG 68 HG3 0.11 0.15 -0.11 -0.04 1.67 1.78 1f04A16 ARG 68 HD2 0.04 0.09 -0.00 -0.04 3.22 3.31 1f04A16 ARG 68 HD3 0.04 -0.15 -0.19 -0.04 3.22 2.88 1f04A16 GLU 69 H 0.04 0.44 -0.32 -0.55 8.60 8.21 1f04A16 GLU 69 HA 0.01 0.09 0.71 -0.75 4.29 4.35 1f04A16 GLU 69 HB2 0.02 0.06 0.14 -0.04 2.09 2.27 1f04A16 GLU 69 HB3 -0.00 -0.01 -0.00 -0.04 1.99 1.94 1f04A16 GLU 69 HG2 0.01 -0.00 -0.09 -0.04 2.34 2.22 1f04A16 GLU 69 HG3 0.01 -0.06 -0.06 -0.04 2.34 2.19 1f04A16 LEU 70 H 0.03 0.65 0.09 -0.55 8.37 8.59 1f04A16 LEU 70 HA -0.07 0.01 0.35 -0.75 4.35 3.88 1f04A16 LEU 70 HB2 0.04 0.04 0.13 -0.04 1.64 1.81 1f04A16 LEU 70 HB3 0.08 0.06 0.23 -0.04 1.64 1.97 1f04A16 LEU 70 HG 0.09 0.00 -0.07 -0.04 1.64 1.62 1f04A16 LEU 70 HD13 -0.30 -0.00 -0.10 -0.04 0.93 0.49 1f04A16 LEU 70 HD23 0.12 -0.01 -0.03 -0.04 0.89 0.92 1f04A16 SER 71 H 0.02 0.70 -0.11 -0.55 8.46 8.53 1f04A16 SER 71 HA -0.04 -0.00 0.31 -0.75 4.49 3.99 1f04A16 SER 71 HB2 -1.01 -0.05 -0.05 -0.04 3.95 2.80 1f04A16 SER 71 HB3 -0.22 0.03 0.05 -0.04 3.93 3.74 1f04A16 LYS 72 H 0.03 0.27 -0.47 -0.55 8.42 7.70 1f04A16 LYS 72 HA 0.20 -0.02 0.36 -0.75 4.32 4.10 1f04A16 LYS 72 HB2 0.02 0.17 0.17 -0.04 1.87 2.19 1f04A16 LYS 72 HB3 0.02 -0.04 0.08 -0.04 1.79 1.81 1f04A16 LYS 72 HG2 0.09 -0.06 0.07 -0.04 1.46 1.51 1f04A16 LYS 72 HG3 0.06 0.17 0.15 -0.04 1.46 1.80 1f04A16 LYS 72 HD2 0.02 0.01 0.10 -0.04 1.69 1.78 1f04A16 LYS 72 HD3 0.02 -0.03 0.05 -0.04 1.68 1.67 1f04A16 LYS 72 HE2 0.03 -0.02 0.02 -0.04 2.99 2.98 1f04A16 LYS 72 HE3 0.03 0.01 0.02 -0.04 2.99 3.01 1f04A16 THR 73 H -0.04 0.44 -0.21 -0.55 8.28 7.92 1f04A16 THR 73 HA -0.10 0.02 0.54 -0.75 4.39 4.09 1f04A16 THR 73 HB -0.19 0.08 0.20 -0.04 4.32 4.37 1f04A16 THR 73 HG23 -0.48 -0.03 -0.06 -0.04 1.22 0.61 1f04A16 PHE 74 H 0.07 0.48 -0.36 -0.55 8.34 7.97 1f04A16 PHE 74 HA -0.08 0.07 0.72 -0.75 4.62 4.57 1f04A16 PHE 74 HB2 -0.05 0.06 0.08 -0.04 3.15 3.20 1f04A16 PHE 74 HB3 -0.05 -0.07 0.15 -0.04 3.06 3.06 1f04A16 PHE 74 HD2 -0.29 -0.01 -0.04 -0.04 7.28 6.90 1f04A16 PHE 74 HE2 -1.08 -0.06 -0.09 -0.04 7.38 6.10 1f04A16 PHE 74 HZ -0.27 -0.03 -0.09 -0.04 7.32 6.90 1f04A16 ILE 75 H 0.08 0.44 -0.29 -0.55 8.25 7.93 1f04A16 ILE 75 HA -0.38 0.05 0.65 -0.75 4.18 3.74 1f04A16 ILE 75 HB 0.02 0.01 0.25 -0.04 1.89 2.13 1f04A16 ILE 75 HG12 -0.37 -0.02 0.21 -0.04 1.49 1.26 1f04A16 ILE 75 HG13 -0.70 -0.05 0.02 -0.04 1.21 0.43 1f04A16 ILE 75 HG23 -0.08 -0.02 0.01 -0.04 0.93 0.80 1f04A16 ILE 75 HD13 -0.10 -0.03 0.02 -0.04 0.88 0.73 1f04A16 ILE 76 H -0.38 0.51 0.46 -0.55 8.25 8.29 1f04A16 ILE 76 HA -0.13 0.20 0.84 -0.75 4.18 4.33 1f04A16 ILE 76 HB -0.42 -0.06 0.04 -0.04 1.89 1.42 1f04A16 ILE 76 HG12 -0.65 0.03 -0.15 -0.04 1.49 0.68 1f04A16 ILE 76 HG13 -0.60 -0.01 -0.14 -0.04 1.21 0.42 1f04A16 ILE 76 HG23 -0.26 0.02 -0.00 -0.04 0.93 0.66 1f04A16 ILE 76 HD13 -2.24 -0.03 -0.20 -0.04 0.88 -1.63 1f04A16 GLY 77 H -0.25 0.30 0.30 -0.55 8.43 8.23 1f04A16 GLY 77 HA2 -0.20 0.05 0.39 -0.51 4.01 3.74 1f04A16 GLY 77 HA3 -0.13 0.22 0.64 -0.51 4.01 4.22 1f04A16 GLU 78 H -0.32 0.46 0.39 -0.55 8.60 8.59 1f04A16 GLU 78 HA -0.05 0.09 1.04 -0.75 4.29 4.62 1f04A16 GLU 78 HB2 -0.27 -0.03 0.07 -0.04 2.09 1.81 1f04A16 GLU 78 HB3 0.21 0.11 0.11 -0.04 1.99 2.39 1f04A16 GLU 78 HG2 0.04 0.19 0.19 -0.04 2.34 2.72 1f04A16 GLU 78 HG3 -0.08 -0.00 -0.12 -0.04 2.34 2.10 1f04A16 LEU 79 H 0.12 0.73 0.25 -0.55 8.37 8.93 1f04A16 LEU 79 HA 0.14 0.11 0.66 -0.75 4.35 4.51 1f04A16 LEU 79 HB2 0.13 -0.13 -0.09 -0.04 1.64 1.51 1f04A16 LEU 79 HB3 0.09 0.13 0.18 -0.04 1.64 1.99 1f04A16 LEU 79 HG 0.00 0.20 -0.28 -0.04 1.64 1.52 1f04A16 LEU 79 HD13 0.08 -0.02 0.02 -0.04 0.93 0.97 1f04A16 LEU 79 HD23 -0.12 -0.01 -0.06 -0.04 0.89 0.65 1f04A16 HIS 80 H 0.21 0.48 0.23 -0.55 8.41 8.78 1f04A16 HIS 80 HA -0.08 0.12 0.30 -0.75 4.63 4.21 1f04A16 HIS 80 HB2 0.04 0.09 -0.33 -0.04 3.26 3.02 1f04A16 HIS 80 HB3 -0.02 -0.18 0.06 -0.04 3.20 3.02 1f04A16 HIS 80 HD2 0.03 0.05 -0.24 -0.04 6.97 6.76 1f04A16 HIS 80 HE1 -0.05 0.06 -0.00 -0.04 7.75 7.72 1f04A16 PRO 81 HA -0.20 0.14 0.44 -0.51 4.44 4.31 1f04A16 PRO 81 HB2 -0.22 0.05 0.05 -0.04 2.28 2.12 1f04A16 PRO 81 HB3 -0.31 0.08 0.13 -0.04 2.02 1.88 1f04A16 PRO 81 HG2 -0.47 0.02 0.04 -0.04 2.03 1.58 1f04A16 PRO 81 HG3 -0.58 0.09 0.06 -0.04 2.03 1.56 1f04A16 PRO 81 HD2 -1.31 0.04 0.19 -0.04 3.68 2.55 1f04A16 PRO 81 HD3 -0.99 0.22 0.17 -0.04 3.65 3.01 1f04A16 ASP 82 H 0.08 0.01 -0.46 -0.55 8.40 7.48 1f04A16 ASP 82 HA 0.01 0.15 0.43 -0.75 4.63 4.46 1f04A16 ASP 82 HB2 0.25 0.02 0.05 -0.04 2.71 2.99 1f04A16 ASP 82 HB3 0.21 -0.09 0.01 -0.04 2.70 2.78 1f04A16 ASP 83 H 0.04 0.18 -0.27 -0.55 8.40 7.81 1f04A16 ASP 83 HA 0.00 0.05 0.40 -0.75 4.63 4.33 1f04A16 ASP 83 HB2 0.04 -0.22 0.15 -0.04 2.71 2.63 1f04A16 ASP 83 HB3 -0.02 0.21 0.07 -0.04 2.70 2.92 1f04A16 ARG 84 H -0.11 0.15 -0.41 -0.55 8.46 7.54 1f04A16 ARG 84 HA -0.21 0.02 0.06 -0.75 4.34 3.45 1f04A16 ARG 84 HB2 -0.20 0.04 0.06 -0.04 1.90 1.76 1f04A16 ARG 84 HB3 -0.14 0.04 0.05 -0.04 1.80 1.70 1f04A16 ARG 84 HG2 -0.27 0.01 0.01 -0.04 1.67 1.38 1f04A16 ARG 84 HG3 -0.40 -0.01 0.01 -0.04 1.67 1.23 1f04A16 ARG 84 HD2 -1.71 -0.03 -0.03 -0.04 3.22 1.42 1f04A16 ARG 84 HD3 -0.71 -0.07 -0.07 -0.04 3.22 2.33