============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. TYR 3 0.840 6.540 0.370 -5.586 -99.200 -91.000 HIS 4 0.900 5.052 7.608 -0.410 -99.200 -91.000 TYR 7 0.840 -7.441 5.895 1.021 -99.200 -91.000 PHE 10 1.000 3.807 0.666 6.406 -99.200 -91.000 PHE 12 1.000 3.213 -0.431 2.137 -99.200 -91.000 HIS 21 0.900 -1.913 -0.281 3.979 -99.200 -91.000 HIS 27 0.900 -6.328 3.368 4.680 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 4znfA9 ARG 1 HA 0.10 -0.02 0.19 -0.75 4.34 3.86 4znfA9 ARG 1 HB2 0.26 0.04 0.02 -0.04 1.90 2.17 4znfA9 ARG 1 HB3 0.16 0.03 0.01 -0.04 1.80 1.97 4znfA9 ARG 1 HG2 0.12 -0.03 0.06 -0.04 1.67 1.78 4znfA9 ARG 1 HG3 0.07 -0.01 0.05 -0.04 1.67 1.74 4znfA9 ARG 1 HD2 0.04 0.09 0.01 -0.04 3.22 3.33 4znfA9 ARG 1 HD3 0.07 -0.01 0.05 -0.04 3.22 3.29 4znfA9 PRO 2 HA -0.14 0.06 0.32 -0.51 4.44 4.16 4znfA9 PRO 2 HB2 -0.23 -0.00 -0.03 -0.04 2.28 1.97 4znfA9 PRO 2 HB3 -0.12 -0.01 0.12 -0.04 2.02 1.97 4znfA9 PRO 2 HG2 0.18 0.07 0.06 -0.04 2.03 2.30 4znfA9 PRO 2 HG3 0.05 0.00 0.08 -0.04 2.03 2.12 4znfA9 PRO 2 HD2 0.12 0.13 0.16 -0.04 3.68 4.06 4znfA9 PRO 2 HD3 0.05 0.11 0.13 -0.04 3.65 3.90 4znfA9 TYR 3 H 0.24 0.08 -1.23 -0.55 8.29 6.83 4znfA9 TYR 3 HA 0.15 0.10 0.64 -0.75 4.56 4.70 4znfA9 TYR 3 HB2 0.16 0.14 -0.34 -0.04 3.06 2.99 4znfA9 TYR 3 HB3 0.20 -0.11 -0.23 -0.04 2.98 2.80 4znfA9 TYR 3 HD2 0.08 0.04 -0.32 -0.04 7.15 6.90 4znfA9 TYR 3 HE2 0.04 0.00 -0.05 -0.04 6.85 6.80 4znfA9 HIS 4 H 0.28 0.22 0.04 -0.55 8.41 8.41 4znfA9 HIS 4 HA 0.23 0.08 0.67 -0.75 4.63 4.86 4znfA9 HIS 4 HB2 0.06 -0.01 -0.02 -0.04 3.26 3.26 4znfA9 HIS 4 HB3 0.09 0.11 -0.11 -0.04 3.20 3.25 4znfA9 HIS 4 HD2 0.07 -0.02 -0.54 -0.04 6.97 6.44 4znfA9 HIS 4 HE1 0.00 -0.06 0.02 -0.04 7.75 7.67 4znfA9 CYS 5 H 0.29 0.15 -0.16 -0.55 8.50 8.24 4znfA9 CYS 5 HA 0.34 0.05 0.32 -0.75 4.58 4.54 4znfA9 CYS 5 HB2 0.47 0.07 0.09 -0.04 2.97 3.55 4znfA9 CYS 5 HB3 0.31 -0.01 -0.22 -0.04 2.97 3.00 4znfA9 SER 6 H 0.24 0.10 0.13 -0.55 8.46 8.37 4znfA9 SER 6 HA -0.11 0.19 0.57 -0.75 4.49 4.39 4znfA9 SER 6 HB2 0.15 -0.04 0.14 -0.04 3.95 4.16 4znfA9 SER 6 HB3 -0.27 0.04 0.21 -0.04 3.93 3.87 4znfA9 TYR 7 H 0.13 -0.06 -0.91 -0.55 8.29 6.89 4znfA9 TYR 7 HA -0.05 0.14 0.59 -0.75 4.56 4.49 4znfA9 TYR 7 HB2 -0.71 -0.22 0.00 -0.04 3.06 2.09 4znfA9 TYR 7 HB3 -0.28 0.01 -0.01 -0.04 2.98 2.65 4znfA9 TYR 7 HD2 -0.21 -0.17 -0.11 -0.04 7.15 6.62 4znfA9 TYR 7 HE2 -0.06 -0.07 0.10 -0.04 6.85 6.78 4znfA9 CYS 8 H 0.37 0.03 0.05 -0.55 8.50 8.41 4znfA9 CYS 8 HA 0.20 0.13 0.35 -0.75 4.58 4.51 4znfA9 CYS 8 HB2 0.28 -0.17 0.09 -0.04 2.97 3.12 4znfA9 CYS 8 HB3 0.21 -0.04 0.22 -0.04 2.97 3.32 4znfA9 ASN 9 H 0.12 0.13 0.12 -0.55 8.53 8.35 4znfA9 ASN 9 HA 0.13 0.30 0.74 -0.75 4.76 5.17 4znfA9 ASN 9 HB2 0.07 0.05 -0.02 -0.04 2.88 2.94 4znfA9 ASN 9 HB3 0.00 -0.03 0.08 -0.04 2.79 2.80 4znfA9 ASN 9 HD21 0.08 0.03 0.05 -0.04 7.03 7.14 4znfA9 ASN 9 HD22 0.03 -0.02 0.04 -0.04 7.74 7.75 4znfA9 PHE 10 H 0.17 -0.01 -0.16 -0.55 8.34 7.79 4znfA9 PHE 10 HA -0.29 0.12 0.47 -0.75 4.62 4.16 4znfA9 PHE 10 HB2 -0.18 -0.06 0.13 -0.04 3.15 3.00 4znfA9 PHE 10 HB3 -0.25 -0.03 0.15 -0.04 3.06 2.89 4znfA9 PHE 10 HD2 -1.31 -0.03 -0.22 -0.04 7.28 5.68 4znfA9 PHE 10 HE2 -0.34 -0.01 -0.07 -0.04 7.38 6.92 4znfA9 PHE 10 HZ -0.14 0.00 -0.04 -0.04 7.32 7.10 4znfA9 SER 11 H -0.45 0.30 0.34 -0.55 8.46 8.10 4znfA9 SER 11 HA -0.25 0.18 0.72 -0.75 4.49 4.38 4znfA9 SER 11 HB2 -0.83 0.04 0.14 -0.04 3.95 3.26 4znfA9 SER 11 HB3 -0.31 -0.09 0.26 -0.04 3.93 3.75 4znfA9 PHE 12 H 0.43 0.18 0.02 -0.55 8.34 8.42 4znfA9 PHE 12 HA 0.10 0.14 0.53 -0.75 4.62 4.64 4znfA9 PHE 12 HB2 0.03 0.05 -0.03 -0.04 3.15 3.15 4znfA9 PHE 12 HB3 0.00 -0.27 0.10 -0.04 3.06 2.85 4znfA9 PHE 12 HD2 0.09 -0.03 -0.11 -0.04 7.28 7.19 4znfA9 PHE 12 HE2 -0.19 -0.05 -0.03 -0.04 7.38 7.07 4znfA9 PHE 12 HZ -0.87 -0.06 -0.01 -0.04 7.32 6.34 4znfA9 LYS 13 H 0.16 -0.04 0.15 -0.55 8.42 8.13 4znfA9 LYS 13 HA 0.09 0.28 0.80 -0.75 4.32 4.73 4znfA9 LYS 13 HB2 0.04 0.07 0.01 -0.04 1.87 1.95 4znfA9 LYS 13 HB3 0.01 -0.11 0.11 -0.04 1.79 1.77 4znfA9 LYS 13 HG2 -0.00 -0.05 -0.20 -0.04 1.46 1.16 4znfA9 LYS 13 HG3 0.05 0.06 0.07 -0.04 1.46 1.60 4znfA9 LYS 13 HD2 0.02 0.04 -0.00 -0.04 1.69 1.71 4znfA9 LYS 13 HD3 0.02 -0.03 -0.01 -0.04 1.68 1.61 4znfA9 LYS 13 HE2 0.03 0.00 -0.01 -0.04 2.99 2.97 4znfA9 LYS 13 HE3 0.02 0.03 -0.00 -0.04 2.99 3.00 4znfA9 THR 14 H -0.18 -0.07 0.17 -0.55 8.28 7.65 4znfA9 THR 14 HA -0.94 0.35 0.78 -0.75 4.39 3.82 4znfA9 THR 14 HB -0.17 -0.13 0.13 -0.04 4.32 4.10 4znfA9 THR 14 HG23 -0.05 0.12 -0.11 -0.04 1.22 1.13 4znfA9 LYS 15 H -0.31 0.25 0.14 -0.55 8.42 7.94 4znfA9 LYS 15 HA -0.07 0.14 0.39 -0.75 4.32 4.03 4znfA9 LYS 15 HB2 0.19 0.09 0.12 -0.04 1.87 2.24 4znfA9 LYS 15 HB3 0.01 -0.02 0.09 -0.04 1.79 1.82 4znfA9 LYS 15 HG2 0.06 -0.02 0.06 -0.04 1.46 1.52 4znfA9 LYS 15 HG3 0.09 0.07 0.01 -0.04 1.46 1.59 4znfA9 LYS 15 HD2 -0.01 -0.04 -0.38 -0.04 1.69 1.22 4znfA9 LYS 15 HD3 0.00 0.03 -0.10 -0.04 1.68 1.57 4znfA9 LYS 15 HE2 0.03 0.04 -0.03 -0.04 2.99 2.99 4znfA9 LYS 15 HE3 0.03 -0.01 -0.03 -0.04 2.99 2.94 4znfA9 GLY 16 H -0.12 0.07 -0.14 -0.55 8.43 7.69 4znfA9 GLY 16 HA2 -0.06 0.14 0.37 -0.51 4.01 3.95 4znfA9 GLY 16 HA3 -0.06 0.06 0.27 -0.51 4.01 3.77 4znfA9 ASN 17 H -0.11 0.02 -0.21 -0.55 8.53 7.68 4znfA9 ASN 17 HA -0.06 0.11 0.38 -0.75 4.76 4.43 4znfA9 ASN 17 HB2 -0.00 -0.14 0.19 -0.04 2.88 2.89 4znfA9 ASN 17 HB3 0.20 0.09 0.03 -0.04 2.79 3.07 4znfA9 ASN 17 HD21 -0.02 -0.24 0.12 -0.04 7.03 6.84 4znfA9 ASN 17 HD22 -0.00 0.11 0.03 -0.04 7.74 7.84 4znfA9 LEU 18 H -0.25 0.48 -0.10 -0.55 8.37 7.95 4znfA9 LEU 18 HA -1.47 -0.00 0.29 -0.75 4.35 2.41 4znfA9 LEU 18 HB2 -0.02 -0.02 -0.01 -0.04 1.64 1.55 4znfA9 LEU 18 HB3 -0.09 0.06 0.12 -0.04 1.64 1.68 4znfA9 LEU 18 HG 0.18 0.04 -0.11 -0.04 1.64 1.71 4znfA9 LEU 18 HD13 -0.02 0.00 -0.30 -0.04 0.93 0.57 4znfA9 LEU 18 HD23 0.04 0.00 -0.20 -0.04 0.89 0.69 4znfA9 THR 19 H -0.17 0.59 -0.39 -0.55 8.28 7.76 4znfA9 THR 19 HA -0.09 -0.01 0.40 -0.75 4.39 3.95 4znfA9 THR 19 HB -0.07 0.08 0.12 -0.04 4.32 4.41 4znfA9 THR 19 HG23 -0.03 -0.02 -0.02 -0.04 1.22 1.10 4znfA9 LYS 20 H -0.15 0.52 -0.05 -0.55 8.42 8.19 4znfA9 LYS 20 HA -0.06 -0.01 0.37 -0.75 4.32 3.87 4znfA9 LYS 20 HB2 -0.08 0.05 0.25 -0.04 1.87 2.05 4znfA9 LYS 20 HB3 -0.05 -0.03 -0.02 -0.04 1.79 1.65 4znfA9 LYS 20 HG2 -0.04 -0.01 0.05 -0.04 1.46 1.42 4znfA9 LYS 20 HG3 -0.02 -0.05 0.02 -0.04 1.46 1.36 4znfA9 LYS 20 HD2 -0.02 0.01 0.01 -0.04 1.69 1.64 4znfA9 LYS 20 HD3 -0.03 0.01 0.08 -0.04 1.68 1.70 4znfA9 LYS 20 HE2 -0.01 -0.01 0.00 -0.04 2.99 2.92 4znfA9 LYS 20 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.92 4znfA9 HIS 21 H -0.21 0.41 -0.46 -0.55 8.41 7.59 4znfA9 HIS 21 HA -0.10 -0.00 0.47 -0.75 4.63 4.24 4znfA9 HIS 21 HB2 -0.29 -0.04 0.08 -0.04 3.26 2.97 4znfA9 HIS 21 HB3 -0.34 0.24 0.21 -0.04 3.20 3.26 4znfA9 HIS 21 HD2 0.21 -0.04 0.01 -0.04 6.97 7.11 4znfA9 HIS 21 HE1 -0.04 -0.00 -0.00 -0.04 7.75 7.66 4znfA9 MET 22 H -0.08 0.34 0.07 -0.55 8.47 8.24 4znfA9 MET 22 HA -0.14 -0.06 0.42 -0.75 4.52 3.99 4znfA9 MET 22 HB2 -0.05 0.04 0.17 -0.04 2.15 2.27 4znfA9 MET 22 HB3 -0.02 0.03 0.07 -0.04 2.03 2.07 4znfA9 MET 22 HG2 0.01 -0.02 0.02 -0.04 2.63 2.60 4znfA9 MET 22 HG3 0.04 0.01 0.07 -0.04 2.56 2.63 4znfA9 MET 22 HE3 0.14 -0.02 -0.06 -0.04 2.10 2.12 4znfA9 LYS 23 H -0.08 0.46 -0.55 -0.55 8.42 7.70 4znfA9 LYS 23 HA -0.04 -0.03 0.36 -0.75 4.32 3.85 4znfA9 LYS 23 HB2 -0.05 0.05 0.10 -0.04 1.87 1.93 4znfA9 LYS 23 HB3 -0.04 -0.01 0.00 -0.04 1.79 1.70 4znfA9 LYS 23 HG2 -0.03 -0.08 -0.01 -0.04 1.46 1.30 4znfA9 LYS 23 HG3 -0.03 -0.01 0.05 -0.04 1.46 1.42 4znfA9 LYS 23 HD2 -0.04 0.07 -0.08 -0.04 1.69 1.60 4znfA9 LYS 23 HD3 -0.03 -0.08 -0.07 -0.04 1.68 1.46 4znfA9 LYS 23 HE2 -0.02 -0.04 -0.01 -0.04 2.99 2.88 4znfA9 LYS 23 HE3 -0.02 0.07 -0.01 -0.04 2.99 2.99 4znfA9 SER 24 H -0.09 0.34 -0.25 -0.55 8.46 7.92 4znfA9 SER 24 HA -0.05 0.03 0.49 -0.75 4.49 4.20 4znfA9 SER 24 HB2 -0.06 0.11 0.20 -0.04 3.95 4.16 4znfA9 SER 24 HB3 -0.11 -0.16 0.06 -0.04 3.93 3.69 4znfA9 LYS 25 H -0.06 0.11 0.12 -0.55 8.42 8.04 4znfA9 LYS 25 HA -0.05 0.17 0.41 -0.75 4.32 4.09 4znfA9 LYS 25 HB2 -0.04 -0.05 0.13 -0.04 1.87 1.87 4znfA9 LYS 25 HB3 -0.05 0.02 0.14 -0.04 1.79 1.87 4znfA9 LYS 25 HG2 -0.03 -0.00 0.04 -0.04 1.46 1.43 4znfA9 LYS 25 HG3 -0.03 0.07 -0.01 -0.04 1.46 1.44 4znfA9 LYS 25 HD2 -0.03 -0.02 0.04 -0.04 1.69 1.64 4znfA9 LYS 25 HD3 -0.03 -0.01 0.04 -0.04 1.68 1.64 4znfA9 LYS 25 HE2 -0.02 0.03 0.01 -0.04 2.99 2.97 4znfA9 LYS 25 HE3 -0.02 -0.02 0.02 -0.04 2.99 2.92 4znfA9 ALA 26 H -0.13 0.06 -1.00 -0.55 8.40 6.78 4znfA9 ALA 26 HA -0.19 0.01 0.30 -0.75 4.34 3.71 4znfA9 ALA 26 HB3 -0.43 0.04 0.04 -0.04 1.41 1.02 4znfA9 HIS 27 H -0.11 0.13 -0.14 -0.55 8.41 7.75 4znfA9 HIS 27 HA -0.18 0.20 0.51 -0.75 4.63 4.40 4znfA9 HIS 27 HB2 -0.74 0.01 0.18 -0.04 3.26 2.67 4znfA9 HIS 27 HB3 -0.27 0.12 0.01 -0.04 3.20 3.02 4znfA9 HIS 27 HD2 -0.10 0.08 -0.15 -0.04 6.97 6.76 4znfA9 HIS 27 HE1 0.15 -0.02 -0.03 -0.04 7.75 7.81 4znfA9 SER 28 H -0.02 0.25 -0.24 -0.55 8.46 7.91 4znfA9 SER 28 HA 0.08 0.05 0.46 -0.75 4.49 4.32 4znfA9 SER 28 HB2 0.20 0.09 0.20 -0.04 3.95 4.39 4znfA9 SER 28 HB3 0.08 -0.13 -0.16 -0.04 3.93 3.68 4znfA9 LYS 29 H 0.01 0.15 0.04 -0.55 8.42 8.07 4znfA9 LYS 29 HA -0.01 0.24 0.56 -0.75 4.32 4.36 4znfA9 LYS 29 HB2 0.00 -0.02 0.04 -0.04 1.87 1.85 4znfA9 LYS 29 HB3 -0.01 0.01 0.16 -0.04 1.79 1.91 4znfA9 LYS 29 HG2 -0.02 0.07 -0.05 -0.04 1.46 1.42 4znfA9 LYS 29 HG3 -0.01 -0.07 -0.00 -0.04 1.46 1.34 4znfA9 LYS 29 HD2 -0.01 -0.02 0.00 -0.04 1.69 1.63 4znfA9 LYS 29 HD3 -0.01 -0.00 0.02 -0.04 1.68 1.65 4znfA9 LYS 29 HE2 -0.01 -0.02 0.01 -0.04 2.99 2.92 4znfA9 LYS 29 HE3 -0.02 0.01 0.00 -0.04 2.99 2.95 4znfA9 LYS 30 H 0.02 0.09 -0.77 -0.55 8.42 7.22 4znfA9 LYS 30 HA 0.01 0.19 0.37 -0.75 4.32 4.13 4znfA9 LYS 30 HB2 0.02 -0.05 -0.38 -0.04 1.87 1.41 4znfA9 LYS 30 HB3 0.02 -0.00 -0.01 -0.04 1.79 1.75 4znfA9 LYS 30 HG2 0.01 -0.02 0.05 -0.04 1.46 1.46 4znfA9 LYS 30 HG3 0.01 0.13 0.06 -0.04 1.46 1.61 4znfA9 LYS 30 HD2 0.01 -0.02 -0.04 -0.04 1.69 1.60 4znfA9 LYS 30 HD3 0.01 -0.02 -0.01 -0.04 1.68 1.62 4znfA9 LYS 30 HE2 0.00 0.02 0.01 -0.04 2.99 2.98 4znfA9 LYS 30 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.94