============================================================================= 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 6.649 0.362 -5.623 -99.200 -91.000 HIS 4 0.900 5.392 7.302 0.009 -99.200 -91.000 TYR 7 0.840 -7.587 6.147 1.178 -99.200 -91.000 PHE 10 1.000 3.495 0.898 7.081 -99.200 -91.000 PHE 12 1.000 3.514 -0.440 2.144 -99.200 -91.000 HIS 21 0.900 -1.969 0.101 3.729 -99.200 -91.000 HIS 27 0.900 -6.486 3.431 4.499 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 4znfA16 ARG 1 HA 0.07 0.01 0.17 -0.75 4.34 3.83 4znfA16 ARG 1 HB2 0.31 -0.01 0.02 -0.04 1.90 2.18 4znfA16 ARG 1 HB3 0.28 -0.09 -0.06 -0.04 1.80 1.89 4znfA16 ARG 1 HG2 0.13 0.07 0.06 -0.04 1.67 1.89 4znfA16 ARG 1 HG3 0.12 -0.00 0.07 -0.04 1.67 1.81 4znfA16 ARG 1 HD2 0.07 0.00 0.02 -0.04 3.22 3.27 4znfA16 ARG 1 HD3 0.07 -0.01 0.03 -0.04 3.22 3.27 4znfA16 PRO 2 HA -0.13 0.10 0.35 -0.51 4.44 4.26 4znfA16 PRO 2 HB2 -0.53 -0.01 0.05 -0.04 2.28 1.75 4znfA16 PRO 2 HB3 -0.15 0.02 0.12 -0.04 2.02 1.97 4znfA16 PRO 2 HG2 0.14 0.03 0.02 -0.04 2.03 2.18 4znfA16 PRO 2 HG3 0.01 0.03 0.06 -0.04 2.03 2.09 4znfA16 PRO 2 HD2 0.17 0.12 0.13 -0.04 3.68 4.06 4znfA16 PRO 2 HD3 0.04 0.13 0.13 -0.04 3.65 3.91 4znfA16 TYR 3 H 0.28 0.10 -1.45 -0.55 8.29 6.67 4znfA16 TYR 3 HA 0.17 0.17 0.66 -0.75 4.56 4.81 4znfA16 TYR 3 HB2 0.20 0.07 -0.24 -0.04 3.06 3.06 4znfA16 TYR 3 HB3 0.25 -0.10 -0.12 -0.04 2.98 2.96 4znfA16 TYR 3 HD2 0.09 0.01 -0.28 -0.04 7.15 6.93 4znfA16 TYR 3 HE2 0.05 -0.01 -0.08 -0.04 6.85 6.76 4znfA16 HIS 4 H 0.26 0.23 -0.08 -0.55 8.41 8.27 4znfA16 HIS 4 HA 0.19 0.09 0.76 -0.75 4.63 4.91 4znfA16 HIS 4 HB2 0.05 0.01 0.04 -0.04 3.26 3.32 4znfA16 HIS 4 HB3 0.07 0.09 -0.10 -0.04 3.20 3.23 4znfA16 HIS 4 HD2 0.09 -0.23 -0.49 -0.04 6.97 6.29 4znfA16 HIS 4 HE1 -0.02 -0.06 0.02 -0.04 7.75 7.65 4znfA16 CYS 5 H 0.22 0.17 -0.17 -0.55 8.50 8.17 4znfA16 CYS 5 HA 0.38 0.02 0.24 -0.75 4.58 4.47 4znfA16 CYS 5 HB2 0.42 0.08 0.05 -0.04 2.97 3.48 4znfA16 CYS 5 HB3 0.26 0.04 -0.26 -0.04 2.97 2.97 4znfA16 SER 6 H 0.27 0.07 0.08 -0.55 8.46 8.33 4znfA16 SER 6 HA -0.04 0.22 0.58 -0.75 4.49 4.50 4znfA16 SER 6 HB2 0.22 -0.08 0.07 -0.04 3.95 4.12 4znfA16 SER 6 HB3 -0.10 0.03 0.17 -0.04 3.93 3.99 4znfA16 TYR 7 H 0.16 -0.02 -0.84 -0.55 8.29 7.04 4znfA16 TYR 7 HA -0.05 0.16 0.59 -0.75 4.56 4.50 4znfA16 TYR 7 HB2 -0.65 -0.22 -0.03 -0.04 3.06 2.11 4znfA16 TYR 7 HB3 -0.25 0.02 -0.03 -0.04 2.98 2.69 4znfA16 TYR 7 HD2 -0.21 -0.18 -0.22 -0.04 7.15 6.51 4znfA16 TYR 7 HE2 -0.07 -0.07 0.03 -0.04 6.85 6.70 4znfA16 CYS 8 H 0.38 0.01 0.04 -0.55 8.50 8.38 4znfA16 CYS 8 HA 0.18 0.14 0.37 -0.75 4.58 4.53 4znfA16 CYS 8 HB2 0.24 -0.20 0.08 -0.04 2.97 3.04 4znfA16 CYS 8 HB3 0.20 0.00 0.20 -0.04 2.97 3.33 4znfA16 ASN 9 H 0.10 0.14 0.12 -0.55 8.53 8.33 4znfA16 ASN 9 HA 0.08 0.29 0.73 -0.75 4.76 5.11 4znfA16 ASN 9 HB2 0.04 0.03 -0.01 -0.04 2.88 2.90 4znfA16 ASN 9 HB3 -0.03 -0.02 0.08 -0.04 2.79 2.78 4znfA16 ASN 9 HD21 0.08 0.02 0.03 -0.04 7.03 7.12 4znfA16 ASN 9 HD22 0.03 -0.02 0.02 -0.04 7.74 7.73 4znfA16 PHE 10 H 0.13 -0.02 -0.18 -0.55 8.34 7.71 4znfA16 PHE 10 HA -0.31 0.10 0.50 -0.75 4.62 4.15 4znfA16 PHE 10 HB2 -0.18 -0.09 0.14 -0.04 3.15 2.99 4znfA16 PHE 10 HB3 -0.29 -0.02 0.16 -0.04 3.06 2.87 4znfA16 PHE 10 HD2 -0.80 0.02 -0.12 -0.04 7.28 6.34 4znfA16 PHE 10 HE2 -0.14 0.00 -0.01 -0.04 7.38 7.19 4znfA16 PHE 10 HZ -0.07 -0.01 -0.00 -0.04 7.32 7.21 4znfA16 SER 11 H -0.55 0.22 0.37 -0.55 8.46 7.95 4znfA16 SER 11 HA -0.41 0.18 0.67 -0.75 4.49 4.19 4znfA16 SER 11 HB2 -1.02 0.05 0.10 -0.04 3.95 3.04 4znfA16 SER 11 HB3 -0.36 -0.07 0.15 -0.04 3.93 3.61 4znfA16 PHE 12 H 0.18 0.57 0.25 -0.55 8.34 8.78 4znfA16 PHE 12 HA 0.05 0.19 0.78 -0.75 4.62 4.89 4znfA16 PHE 12 HB2 0.07 0.06 0.03 -0.04 3.15 3.27 4znfA16 PHE 12 HB3 0.00 -0.31 0.19 -0.04 3.06 2.90 4znfA16 PHE 12 HD2 0.11 0.02 -0.12 -0.04 7.28 7.25 4znfA16 PHE 12 HE2 -0.02 -0.05 -0.06 -0.04 7.38 7.20 4znfA16 PHE 12 HZ -0.46 -0.09 -0.04 -0.04 7.32 6.69 4znfA16 LYS 13 H 0.13 -0.07 0.21 -0.55 8.42 8.13 4znfA16 LYS 13 HA 0.04 0.27 0.90 -0.75 4.32 4.78 4znfA16 LYS 13 HB2 0.03 0.08 -0.08 -0.04 1.87 1.86 4znfA16 LYS 13 HB3 -0.00 -0.08 0.08 -0.04 1.79 1.75 4znfA16 LYS 13 HG2 -0.02 -0.04 -0.08 -0.04 1.46 1.28 4znfA16 LYS 13 HG3 -0.01 0.02 0.10 -0.04 1.46 1.52 4znfA16 LYS 13 HD2 0.02 0.00 0.01 -0.04 1.69 1.67 4znfA16 LYS 13 HD3 0.03 0.06 0.02 -0.04 1.68 1.75 4znfA16 LYS 13 HE2 0.01 -0.05 -0.02 -0.04 2.99 2.89 4znfA16 LYS 13 HE3 0.01 0.01 -0.01 -0.04 2.99 2.96 4znfA16 THR 14 H -0.19 -0.08 0.25 -0.55 8.28 7.71 4znfA16 THR 14 HA -0.83 0.34 0.86 -0.75 4.39 4.01 4znfA16 THR 14 HB -0.15 -0.08 0.15 -0.04 4.32 4.20 4znfA16 THR 14 HG23 -0.10 0.12 -0.17 -0.04 1.22 1.02 4znfA16 LYS 15 H -0.18 0.27 0.16 -0.55 8.42 8.12 4znfA16 LYS 15 HA 0.10 0.12 0.42 -0.75 4.32 4.20 4znfA16 LYS 15 HB2 0.22 0.09 0.12 -0.04 1.87 2.26 4znfA16 LYS 15 HB3 0.04 0.00 0.09 -0.04 1.79 1.88 4znfA16 LYS 15 HG2 0.03 0.03 -0.10 -0.04 1.46 1.38 4znfA16 LYS 15 HG3 0.06 -0.07 0.10 -0.04 1.46 1.50 4znfA16 LYS 15 HD2 0.14 0.03 0.02 -0.04 1.69 1.84 4znfA16 LYS 15 HD3 0.08 0.02 0.01 -0.04 1.68 1.74 4znfA16 LYS 15 HE2 0.03 0.01 -0.02 -0.04 2.99 2.97 4znfA16 LYS 15 HE3 0.05 -0.00 -0.01 -0.04 2.99 2.99 4znfA16 GLY 16 H -0.08 0.05 -0.22 -0.55 8.43 7.63 4znfA16 GLY 16 HA2 -0.05 0.15 0.40 -0.51 4.01 4.01 4znfA16 GLY 16 HA3 -0.05 0.07 0.25 -0.51 4.01 3.77 4znfA16 ASN 17 H -0.12 0.01 -0.26 -0.55 8.53 7.62 4znfA16 ASN 17 HA -0.12 0.15 0.48 -0.75 4.76 4.52 4znfA16 ASN 17 HB2 -0.05 -0.15 0.24 -0.04 2.88 2.88 4znfA16 ASN 17 HB3 0.06 0.10 0.01 -0.04 2.79 2.92 4znfA16 ASN 17 HD21 -0.05 -0.14 0.04 -0.04 7.03 6.84 4znfA16 ASN 17 HD22 -0.01 0.10 -0.01 -0.04 7.74 7.78 4znfA16 LEU 18 H -0.25 0.48 0.03 -0.55 8.37 8.09 4znfA16 LEU 18 HA -1.23 0.06 0.29 -0.75 4.35 2.72 4znfA16 LEU 18 HB2 0.14 0.00 -0.01 -0.04 1.64 1.73 4znfA16 LEU 18 HB3 0.04 -0.03 0.10 -0.04 1.64 1.71 4znfA16 LEU 18 HG 0.23 0.05 -0.16 -0.04 1.64 1.72 4znfA16 LEU 18 HD13 0.05 -0.01 -0.34 -0.04 0.93 0.60 4znfA16 LEU 18 HD23 0.28 0.02 -0.37 -0.04 0.89 0.78 4znfA16 THR 19 H -0.11 0.54 -0.27 -0.55 8.28 7.90 4znfA16 THR 19 HA -0.04 0.00 0.35 -0.75 4.39 3.95 4znfA16 THR 19 HB -0.05 0.06 0.09 -0.04 4.32 4.38 4znfA16 THR 19 HG23 -0.02 -0.02 -0.01 -0.04 1.22 1.13 4znfA16 LYS 20 H -0.16 0.29 -0.51 -0.55 8.42 7.49 4znfA16 LYS 20 HA -0.07 0.00 0.41 -0.75 4.32 3.91 4znfA16 LYS 20 HB2 -0.09 0.16 0.26 -0.04 1.87 2.16 4znfA16 LYS 20 HB3 -0.13 0.05 0.13 -0.04 1.79 1.80 4znfA16 LYS 20 HG2 -0.04 -0.04 -0.02 -0.04 1.46 1.33 4znfA16 LYS 20 HG3 -0.05 -0.03 0.10 -0.04 1.46 1.44 4znfA16 LYS 20 HD2 -0.04 -0.04 -0.00 -0.04 1.69 1.58 4znfA16 LYS 20 HD3 -0.03 -0.02 0.00 -0.04 1.68 1.59 4znfA16 LYS 20 HE2 -0.05 0.08 0.04 -0.04 2.99 3.02 4znfA16 LYS 20 HE3 -0.03 -0.04 -0.00 -0.04 2.99 2.88 4znfA16 HIS 21 H -0.21 0.51 -0.29 -0.55 8.41 7.88 4znfA16 HIS 21 HA -0.12 0.01 0.45 -0.75 4.63 4.22 4znfA16 HIS 21 HB2 -0.23 0.00 0.09 -0.04 3.26 3.09 4znfA16 HIS 21 HB3 -0.19 0.20 0.19 -0.04 3.20 3.36 4znfA16 HIS 21 HD2 -0.10 0.02 0.07 -0.04 6.97 6.92 4znfA16 HIS 21 HE1 0.47 -0.10 -0.02 -0.04 7.75 8.05 4znfA16 MET 22 H -0.06 0.40 -0.05 -0.55 8.47 8.22 4znfA16 MET 22 HA -0.17 -0.17 0.36 -0.75 4.52 3.78 4znfA16 MET 22 HB2 -0.03 0.09 0.08 -0.04 2.15 2.25 4znfA16 MET 22 HB3 -0.02 0.21 0.07 -0.04 2.03 2.25 4znfA16 MET 22 HG2 0.03 0.06 -0.02 -0.04 2.63 2.66 4znfA16 MET 22 HG3 0.06 0.01 0.02 -0.04 2.56 2.60 4znfA16 MET 22 HE3 0.26 0.01 -0.02 -0.04 2.10 2.31 4znfA16 LYS 23 H -0.07 0.43 -0.41 -0.55 8.42 7.81 4znfA16 LYS 23 HA -0.04 -0.01 0.40 -0.75 4.32 3.92 4znfA16 LYS 23 HB2 -0.05 0.05 0.04 -0.04 1.87 1.87 4znfA16 LYS 23 HB3 -0.05 0.11 0.15 -0.04 1.79 1.95 4znfA16 LYS 23 HG2 -0.03 -0.05 -0.06 -0.04 1.46 1.28 4znfA16 LYS 23 HG3 -0.03 0.02 0.11 -0.04 1.46 1.51 4znfA16 LYS 23 HD2 -0.03 0.00 -0.01 -0.04 1.69 1.61 4znfA16 LYS 23 HD3 -0.03 -0.04 -0.03 -0.04 1.68 1.54 4znfA16 LYS 23 HE2 -0.02 -0.00 0.01 -0.04 2.99 2.94 4znfA16 LYS 23 HE3 -0.02 -0.05 -0.01 -0.04 2.99 2.88 4znfA16 SER 24 H -0.08 0.27 -0.43 -0.55 8.46 7.68 4znfA16 SER 24 HA -0.05 0.06 0.43 -0.75 4.49 4.17 4znfA16 SER 24 HB2 -0.05 -0.08 0.19 -0.04 3.95 3.97 4znfA16 SER 24 HB3 -0.05 0.14 0.19 -0.04 3.93 4.17 4znfA16 LYS 25 H -0.08 0.11 0.10 -0.55 8.42 7.99 4znfA16 LYS 25 HA -0.07 0.23 0.72 -0.75 4.32 4.44 4znfA16 LYS 25 HB2 -0.05 -0.03 0.07 -0.04 1.87 1.81 4znfA16 LYS 25 HB3 -0.07 0.01 0.09 -0.04 1.79 1.78 4znfA16 LYS 25 HG2 -0.06 0.00 0.10 -0.04 1.46 1.46 4znfA16 LYS 25 HG3 -0.04 0.02 0.02 -0.04 1.46 1.42 4znfA16 LYS 25 HD2 -0.04 -0.02 0.03 -0.04 1.69 1.62 4znfA16 LYS 25 HD3 -0.05 0.01 0.06 -0.04 1.68 1.66 4znfA16 LYS 25 HE2 -0.03 0.01 0.02 -0.04 2.99 2.94 4znfA16 LYS 25 HE3 -0.03 -0.01 0.01 -0.04 2.99 2.92 4znfA16 ALA 26 H -0.18 0.19 -0.40 -0.55 8.40 7.46 4znfA16 ALA 26 HA -0.34 0.02 0.32 -0.75 4.34 3.58 4znfA16 ALA 26 HB3 -0.59 -0.02 0.03 -0.04 1.41 0.78 4znfA16 HIS 27 H -0.05 0.04 -0.07 -0.55 8.41 7.79 4znfA16 HIS 27 HA -0.19 0.14 0.29 -0.75 4.63 4.11 4znfA16 HIS 27 HB2 -0.76 -0.01 0.20 -0.04 3.26 2.65 4znfA16 HIS 27 HB3 -0.29 0.19 0.21 -0.04 3.20 3.27 4znfA16 HIS 27 HD2 -0.18 0.01 -0.18 -0.04 6.97 6.57 4znfA16 HIS 27 HE1 0.12 -0.01 -0.05 -0.04 7.75 7.76 4znfA16 SER 28 H -0.03 0.18 -0.05 -0.55 8.46 8.02 4znfA16 SER 28 HA 0.05 0.10 0.53 -0.75 4.49 4.42 4znfA16 SER 28 HB2 0.07 -0.02 0.11 -0.04 3.95 4.07 4znfA16 SER 28 HB3 0.12 0.04 0.15 -0.04 3.93 4.21 4znfA16 LYS 29 H -0.01 0.14 0.01 -0.55 8.42 8.00 4znfA16 LYS 29 HA -0.02 0.31 0.58 -0.75 4.32 4.43 4znfA16 LYS 29 HB2 -0.04 0.07 0.08 -0.04 1.87 1.95 4znfA16 LYS 29 HB3 -0.02 -0.07 0.02 -0.04 1.79 1.68 4znfA16 LYS 29 HG2 -0.02 -0.07 -0.00 -0.04 1.46 1.34 4znfA16 LYS 29 HG3 -0.02 0.07 0.18 -0.04 1.46 1.64 4znfA16 LYS 29 HD2 -0.03 0.26 0.06 -0.04 1.69 1.93 4znfA16 LYS 29 HD3 -0.03 -0.08 0.01 -0.04 1.68 1.54 4znfA16 LYS 29 HE2 -0.02 0.03 0.03 -0.04 2.99 2.98 4znfA16 LYS 29 HE3 -0.02 -0.07 0.01 -0.04 2.99 2.87 4znfA16 LYS 30 H 0.01 -0.06 -0.34 -0.55 8.42 7.48 4znfA16 LYS 30 HA 0.01 0.22 0.41 -0.75 4.32 4.20 4znfA16 LYS 30 HB2 0.00 -0.06 -0.18 -0.04 1.87 1.59 4znfA16 LYS 30 HB3 0.01 0.00 0.01 -0.04 1.79 1.77 4znfA16 LYS 30 HG2 0.00 -0.00 0.07 -0.04 1.46 1.49 4znfA16 LYS 30 HG3 -0.00 0.18 -0.12 -0.04 1.46 1.47 4znfA16 LYS 30 HD2 -0.00 -0.03 -0.06 -0.04 1.69 1.56 4znfA16 LYS 30 HD3 0.00 -0.02 -0.01 -0.04 1.68 1.61 4znfA16 LYS 30 HE2 -0.00 -0.01 -0.03 -0.04 2.99 2.91 4znfA16 LYS 30 HE3 -0.00 -0.03 -0.01 -0.04 2.99 2.91