============================================================================= 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 6.470 0.294 -5.664 -99.200 -91.000 HIS 4 0.900 5.286 7.442 -0.245 -99.200 -91.000 TYR 7 0.840 -7.372 6.020 0.897 -99.200 -91.000 PHE 10 1.000 3.821 0.816 6.590 -99.200 -91.000 PHE 12 1.000 3.161 -0.113 1.865 -99.200 -91.000 HIS 21 0.900 -1.909 -0.070 3.640 -99.200 -91.000 HIS 27 0.900 -6.307 3.316 4.874 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 4znfA41 ARG 1 HA 0.07 -0.01 0.17 -0.75 4.34 3.81 4znfA41 ARG 1 HB2 0.30 0.01 0.01 -0.04 1.90 2.18 4znfA41 ARG 1 HB3 0.25 -0.02 -0.03 -0.04 1.80 1.96 4znfA41 ARG 1 HG2 0.11 -0.01 0.06 -0.04 1.67 1.79 4znfA41 ARG 1 HG3 0.10 -0.02 0.04 -0.04 1.67 1.75 4znfA41 ARG 1 HD2 0.06 -0.02 -0.02 -0.04 3.22 3.21 4znfA41 ARG 1 HD3 0.10 0.12 -0.03 -0.04 3.22 3.37 4znfA41 PRO 2 HA -0.15 0.08 0.35 -0.51 4.44 4.22 4znfA41 PRO 2 HB2 -0.62 -0.02 0.03 -0.04 2.28 1.63 4znfA41 PRO 2 HB3 -0.18 0.01 0.12 -0.04 2.02 1.93 4znfA41 PRO 2 HG2 0.10 0.04 0.03 -0.04 2.03 2.17 4znfA41 PRO 2 HG3 -0.00 0.01 0.07 -0.04 2.03 2.07 4znfA41 PRO 2 HD2 0.13 0.13 0.15 -0.04 3.68 4.05 4znfA41 PRO 2 HD3 0.03 0.12 0.13 -0.04 3.65 3.88 4znfA41 TYR 3 H 0.25 0.09 -1.35 -0.55 8.29 6.73 4znfA41 TYR 3 HA 0.15 0.14 0.71 -0.75 4.56 4.81 4znfA41 TYR 3 HB2 0.19 0.26 -0.18 -0.04 3.06 3.29 4znfA41 TYR 3 HB3 0.22 -0.14 -0.14 -0.04 2.98 2.88 4znfA41 TYR 3 HD2 0.07 0.04 -0.25 -0.04 7.15 6.97 4znfA41 TYR 3 HE2 0.03 0.00 -0.07 -0.04 6.85 6.78 4znfA41 HIS 4 H 0.27 0.22 -0.02 -0.55 8.41 8.34 4znfA41 HIS 4 HA 0.24 0.14 0.83 -0.75 4.63 5.09 4znfA41 HIS 4 HB2 0.06 -0.01 0.03 -0.04 3.26 3.30 4znfA41 HIS 4 HB3 0.08 0.09 -0.08 -0.04 3.20 3.25 4znfA41 HIS 4 HD2 0.09 -0.16 -0.52 -0.04 6.97 6.34 4znfA41 HIS 4 HE1 -0.01 -0.07 0.01 -0.04 7.75 7.64 4znfA41 CYS 5 H 0.30 0.25 -0.08 -0.55 8.50 8.42 4znfA41 CYS 5 HA 0.35 0.02 0.29 -0.75 4.58 4.48 4znfA41 CYS 5 HB2 0.43 0.05 0.08 -0.04 2.97 3.49 4znfA41 CYS 5 HB3 0.29 0.04 -0.22 -0.04 2.97 3.04 4znfA41 SER 6 H 0.22 0.09 0.13 -0.55 8.46 8.35 4znfA41 SER 6 HA -0.13 0.21 0.62 -0.75 4.49 4.44 4znfA41 SER 6 HB2 0.10 -0.04 0.15 -0.04 3.95 4.11 4znfA41 SER 6 HB3 -0.37 0.01 0.21 -0.04 3.93 3.74 4znfA41 TYR 7 H 0.12 -0.04 -0.92 -0.55 8.29 6.91 4znfA41 TYR 7 HA -0.02 0.14 0.60 -0.75 4.56 4.52 4znfA41 TYR 7 HB2 -0.52 -0.19 0.04 -0.04 3.06 2.35 4znfA41 TYR 7 HB3 -0.21 0.00 0.02 -0.04 2.98 2.75 4znfA41 TYR 7 HD2 -0.18 -0.14 -0.07 -0.04 7.15 6.72 4znfA41 TYR 7 HE2 -0.07 -0.11 0.08 -0.04 6.85 6.71 4znfA41 CYS 8 H 0.42 0.04 0.07 -0.55 8.50 8.48 4znfA41 CYS 8 HA 0.21 0.12 0.38 -0.75 4.58 4.54 4znfA41 CYS 8 HB2 0.26 -0.18 0.09 -0.04 2.97 3.09 4znfA41 CYS 8 HB3 0.21 -0.03 0.22 -0.04 2.97 3.33 4znfA41 ASN 9 H 0.12 0.12 0.14 -0.55 8.53 8.36 4znfA41 ASN 9 HA 0.10 0.31 0.75 -0.75 4.76 5.16 4znfA41 ASN 9 HB2 0.05 0.02 0.01 -0.04 2.88 2.92 4znfA41 ASN 9 HB3 -0.01 -0.03 0.07 -0.04 2.79 2.78 4znfA41 ASN 9 HD21 0.07 0.02 0.03 -0.04 7.03 7.11 4znfA41 ASN 9 HD22 0.04 -0.03 0.02 -0.04 7.74 7.73 4znfA41 PHE 10 H 0.15 -0.03 -0.14 -0.55 8.34 7.76 4znfA41 PHE 10 HA -0.32 0.08 0.44 -0.75 4.62 4.07 4znfA41 PHE 10 HB2 -0.20 -0.07 0.14 -0.04 3.15 2.98 4znfA41 PHE 10 HB3 -0.43 -0.03 0.11 -0.04 3.06 2.68 4znfA41 PHE 10 HD2 -1.17 -0.03 -0.18 -0.04 7.28 5.86 4znfA41 PHE 10 HE2 -0.23 -0.01 -0.05 -0.04 7.38 7.04 4znfA41 PHE 10 HZ -0.12 0.00 -0.03 -0.04 7.32 7.13 4znfA41 SER 11 H -0.61 0.16 0.33 -0.55 8.46 7.79 4znfA41 SER 11 HA -0.35 0.23 0.94 -0.75 4.49 4.55 4znfA41 SER 11 HB2 -1.04 0.04 0.10 -0.04 3.95 3.01 4znfA41 SER 11 HB3 -0.36 -0.10 0.23 -0.04 3.93 3.67 4znfA41 PHE 12 H 0.41 0.56 0.24 -0.55 8.34 9.00 4znfA41 PHE 12 HA 0.06 0.14 0.72 -0.75 4.62 4.78 4znfA41 PHE 12 HB2 0.05 0.06 -0.01 -0.04 3.15 3.20 4znfA41 PHE 12 HB3 0.02 -0.22 0.11 -0.04 3.06 2.93 4znfA41 PHE 12 HD2 0.11 0.05 -0.15 -0.04 7.28 7.25 4znfA41 PHE 12 HE2 -0.10 -0.02 -0.07 -0.04 7.38 7.14 4znfA41 PHE 12 HZ -0.62 -0.06 -0.03 -0.04 7.32 6.56 4znfA41 LYS 13 H 0.13 -0.01 0.18 -0.55 8.42 8.16 4znfA41 LYS 13 HA 0.10 0.27 0.81 -0.75 4.32 4.74 4znfA41 LYS 13 HB2 0.03 0.07 0.03 -0.04 1.87 1.95 4znfA41 LYS 13 HB3 0.01 -0.09 0.10 -0.04 1.79 1.77 4znfA41 LYS 13 HG2 -0.00 -0.05 -0.17 -0.04 1.46 1.20 4znfA41 LYS 13 HG3 0.05 0.06 0.09 -0.04 1.46 1.62 4znfA41 LYS 13 HD2 0.02 0.04 0.00 -0.04 1.69 1.71 4znfA41 LYS 13 HD3 0.01 -0.03 -0.01 -0.04 1.68 1.61 4znfA41 LYS 13 HE2 0.02 -0.02 -0.01 -0.04 2.99 2.95 4znfA41 LYS 13 HE3 0.03 0.03 0.01 -0.04 2.99 3.01 4znfA41 THR 14 H -0.14 -0.05 0.16 -0.55 8.28 7.70 4znfA41 THR 14 HA -0.82 0.33 0.79 -0.75 4.39 3.94 4znfA41 THR 14 HB -0.17 -0.15 0.13 -0.04 4.32 4.08 4znfA41 THR 14 HG23 -0.07 0.11 -0.11 -0.04 1.22 1.11 4znfA41 LYS 15 H -0.32 0.24 0.15 -0.55 8.42 7.94 4znfA41 LYS 15 HA -0.11 0.13 0.44 -0.75 4.32 4.02 4znfA41 LYS 15 HB2 0.12 0.10 0.11 -0.04 1.87 2.16 4znfA41 LYS 15 HB3 -0.02 -0.02 0.12 -0.04 1.79 1.83 4znfA41 LYS 15 HG2 -0.01 -0.00 -0.24 -0.04 1.46 1.17 4znfA41 LYS 15 HG3 0.04 -0.00 0.04 -0.04 1.46 1.50 4znfA41 LYS 15 HD2 0.08 0.05 0.01 -0.04 1.69 1.78 4znfA41 LYS 15 HD3 0.03 0.00 -0.01 -0.04 1.68 1.66 4znfA41 LYS 15 HE2 0.02 0.02 -0.03 -0.04 2.99 2.96 4znfA41 LYS 15 HE3 0.01 -0.03 -0.03 -0.04 2.99 2.90 4znfA41 GLY 16 H -0.11 0.08 -0.09 -0.55 8.43 7.77 4znfA41 GLY 16 HA2 -0.05 0.12 0.34 -0.51 4.01 3.91 4znfA41 GLY 16 HA3 -0.05 0.07 0.27 -0.51 4.01 3.78 4znfA41 ASN 17 H -0.09 0.01 -0.37 -0.55 8.53 7.54 4znfA41 ASN 17 HA -0.01 0.13 0.44 -0.75 4.76 4.57 4znfA41 ASN 17 HB2 0.06 -0.10 0.16 -0.04 2.88 2.96 4znfA41 ASN 17 HB3 0.27 0.08 0.00 -0.04 2.79 3.10 4znfA41 ASN 17 HD21 -0.01 -0.17 0.07 -0.04 7.03 6.88 4znfA41 ASN 17 HD22 0.01 0.10 0.00 -0.04 7.74 7.81 4znfA41 LEU 18 H -0.23 0.40 -0.02 -0.55 8.37 7.98 4znfA41 LEU 18 HA -1.62 0.03 0.31 -0.75 4.35 2.31 4znfA41 LEU 18 HB2 -0.14 0.04 0.04 -0.04 1.64 1.53 4znfA41 LEU 18 HB3 -0.11 -0.01 0.15 -0.04 1.64 1.62 4znfA41 LEU 18 HG 0.12 0.06 -0.10 -0.04 1.64 1.68 4znfA41 LEU 18 HD13 -0.06 -0.01 -0.28 -0.04 0.93 0.54 4znfA41 LEU 18 HD23 -0.12 0.01 -0.24 -0.04 0.89 0.50 4znfA41 THR 19 H -0.14 0.71 -0.21 -0.55 8.28 8.09 4znfA41 THR 19 HA -0.06 -0.03 0.35 -0.75 4.39 3.90 4znfA41 THR 19 HB -0.05 0.12 0.07 -0.04 4.32 4.42 4znfA41 THR 19 HG23 -0.02 -0.02 -0.02 -0.04 1.22 1.12 4znfA41 LYS 20 H -0.09 0.38 -0.33 -0.55 8.42 7.82 4znfA41 LYS 20 HA -0.03 -0.01 0.35 -0.75 4.32 3.87 4znfA41 LYS 20 HB2 -0.02 0.03 0.17 -0.04 1.87 2.01 4znfA41 LYS 20 HB3 -0.02 0.11 0.12 -0.04 1.79 1.96 4znfA41 LYS 20 HG2 0.00 -0.01 -0.09 -0.04 1.46 1.32 4znfA41 LYS 20 HG3 -0.01 -0.02 0.07 -0.04 1.46 1.46 4znfA41 LYS 20 HD2 0.00 -0.02 0.00 -0.04 1.69 1.64 4znfA41 LYS 20 HD3 0.02 -0.02 -0.01 -0.04 1.68 1.63 4znfA41 LYS 20 HE2 0.01 -0.00 -0.04 -0.04 2.99 2.91 4znfA41 LYS 20 HE3 -0.00 -0.00 -0.01 -0.04 2.99 2.94 4znfA41 HIS 21 H -0.10 0.47 -0.42 -0.55 8.41 7.81 4znfA41 HIS 21 HA -0.06 0.01 0.50 -0.75 4.63 4.33 4znfA41 HIS 21 HB2 -0.15 -0.03 0.08 -0.04 3.26 3.13 4znfA41 HIS 21 HB3 -0.24 0.13 0.19 -0.04 3.20 3.24 4znfA41 HIS 21 HD2 -0.06 0.02 0.05 -0.04 6.97 6.94 4znfA41 HIS 21 HE1 0.51 -0.10 0.01 -0.04 7.75 8.12 4znfA41 MET 22 H -0.04 0.39 0.05 -0.55 8.47 8.33 4znfA41 MET 22 HA -0.08 -0.02 0.44 -0.75 4.52 4.10 4znfA41 MET 22 HB2 -0.03 0.01 0.19 -0.04 2.15 2.28 4znfA41 MET 22 HB3 -0.01 0.02 0.01 -0.04 2.03 2.02 4znfA41 MET 22 HG2 0.01 -0.01 -0.02 -0.04 2.63 2.56 4znfA41 MET 22 HG3 0.05 -0.00 0.03 -0.04 2.56 2.59 4znfA41 MET 22 HE3 0.07 -0.03 -0.10 -0.04 2.10 1.99 4znfA41 LYS 23 H -0.04 0.72 0.06 -0.55 8.42 8.61 4znfA41 LYS 23 HA -0.03 -0.03 0.32 -0.75 4.32 3.84 4znfA41 LYS 23 HB2 -0.03 0.10 0.04 -0.04 1.87 1.94 4znfA41 LYS 23 HB3 -0.02 -0.06 -0.04 -0.04 1.79 1.63 4znfA41 LYS 23 HG2 -0.02 -0.04 0.04 -0.04 1.46 1.40 4znfA41 LYS 23 HG3 -0.02 -0.06 -0.05 -0.04 1.46 1.29 4znfA41 LYS 23 HD2 -0.02 -0.03 -0.00 -0.04 1.69 1.61 4znfA41 LYS 23 HD3 -0.02 0.03 0.05 -0.04 1.68 1.70 4znfA41 LYS 23 HE2 -0.01 -0.03 -0.02 -0.04 2.99 2.89 4znfA41 LYS 23 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.92 4znfA41 SER 24 H -0.06 0.12 -1.00 -0.55 8.46 6.97 4znfA41 SER 24 HA -0.04 0.02 0.50 -0.75 4.49 4.21 4znfA41 SER 24 HB2 -0.05 0.31 0.23 -0.04 3.95 4.41 4znfA41 SER 24 HB3 -0.09 -0.20 0.05 -0.04 3.93 3.65 4znfA41 LYS 25 H -0.05 0.11 0.13 -0.55 8.42 8.06 4znfA41 LYS 25 HA -0.05 0.12 0.38 -0.75 4.32 4.02 4znfA41 LYS 25 HB2 -0.05 -0.01 0.07 -0.04 1.87 1.84 4znfA41 LYS 25 HB3 -0.04 0.00 0.16 -0.04 1.79 1.88 4znfA41 LYS 25 HG2 -0.03 -0.00 0.05 -0.04 1.46 1.44 4znfA41 LYS 25 HG3 -0.03 0.06 0.04 -0.04 1.46 1.48 4znfA41 LYS 25 HD2 -0.03 0.02 0.06 -0.04 1.69 1.70 4znfA41 LYS 25 HD3 -0.04 -0.05 0.11 -0.04 1.68 1.67 4znfA41 LYS 25 HE2 -0.03 0.01 0.04 -0.04 2.99 2.97 4znfA41 LYS 25 HE3 -0.02 -0.01 0.03 -0.04 2.99 2.95 4znfA41 ALA 26 H -0.13 0.08 -1.29 -0.55 8.40 6.52 4znfA41 ALA 26 HA -0.20 -0.02 0.30 -0.75 4.34 3.66 4znfA41 ALA 26 HB3 -0.40 0.05 0.08 -0.04 1.41 1.10 4znfA41 HIS 27 H 0.03 0.16 -0.12 -0.55 8.41 7.93 4znfA41 HIS 27 HA -0.16 0.08 0.39 -0.75 4.63 4.19 4znfA41 HIS 27 HB2 -0.38 -0.04 0.09 -0.04 3.26 2.89 4znfA41 HIS 27 HB3 -0.16 0.26 0.07 -0.04 3.20 3.33 4znfA41 HIS 27 HD2 -0.14 0.06 -0.05 -0.04 6.97 6.80 4znfA41 HIS 27 HE1 0.16 -0.03 -0.01 -0.04 7.75 7.83 4znfA41 SER 28 H -0.03 0.24 -0.06 -0.55 8.46 8.06 4znfA41 SER 28 HA 0.02 0.11 0.50 -0.75 4.49 4.36 4znfA41 SER 28 HB2 0.13 -0.03 0.19 -0.04 3.95 4.20 4znfA41 SER 28 HB3 0.13 0.08 -0.14 -0.04 3.93 3.96 4znfA41 LYS 29 H -0.04 0.19 0.01 -0.55 8.42 8.03 4znfA41 LYS 29 HA 0.00 0.21 0.65 -0.75 4.32 4.43 4znfA41 LYS 29 HB2 -0.01 0.01 0.06 -0.04 1.87 1.89 4znfA41 LYS 29 HB3 -0.01 0.04 0.17 -0.04 1.79 1.95 4znfA41 LYS 29 HG2 -0.02 0.07 -0.09 -0.04 1.46 1.39 4znfA41 LYS 29 HG3 -0.03 -0.10 0.01 -0.04 1.46 1.30 4znfA41 LYS 29 HD2 -0.01 0.01 0.02 -0.04 1.69 1.66 4znfA41 LYS 29 HD3 -0.02 0.04 -0.01 -0.04 1.68 1.65 4znfA41 LYS 29 HE2 -0.03 0.03 0.00 -0.04 2.99 2.95 4znfA41 LYS 29 HE3 -0.02 -0.02 0.00 -0.04 2.99 2.91 4znfA41 LYS 30 H 0.06 0.04 -0.72 -0.55 8.42 7.24 4znfA41 LYS 30 HA 0.03 0.23 0.60 -0.75 4.32 4.43 4znfA41 LYS 30 HB2 0.13 0.00 0.01 -0.04 1.87 1.97 4znfA41 LYS 30 HB3 0.06 0.04 0.03 -0.04 1.79 1.88 4znfA41 LYS 30 HG2 0.04 0.04 -0.05 -0.04 1.46 1.46 4znfA41 LYS 30 HG3 0.05 -0.08 -0.25 -0.04 1.46 1.13 4znfA41 LYS 30 HD2 0.13 -0.01 -0.05 -0.04 1.69 1.72 4znfA41 LYS 30 HD3 0.15 0.04 -0.01 -0.04 1.68 1.82 4znfA41 LYS 30 HE2 0.05 0.00 -0.01 -0.04 2.99 2.99 4znfA41 LYS 30 HE3 0.05 -0.01 -0.03 -0.04 2.99 2.96