============================================================================= 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 6.760 0.612 -5.591 -99.200 -91.000 HIS 4 0.900 5.221 7.622 -0.131 -99.200 -91.000 TYR 7 0.840 -7.539 6.245 1.154 -99.200 -91.000 PHE 10 1.000 3.452 0.690 6.624 -99.200 -91.000 PHE 12 1.000 3.250 -0.193 1.793 -99.200 -91.000 HIS 21 0.900 -1.985 -0.171 3.868 -99.200 -91.000 HIS 27 0.900 -6.321 3.498 4.898 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 4znfA12 ARG 1 HA 0.16 0.02 0.17 -0.75 4.34 3.93 4znfA12 ARG 1 HB2 0.22 -0.02 0.11 -0.04 1.90 2.17 4znfA12 ARG 1 HB3 0.35 0.01 0.04 -0.04 1.80 2.16 4znfA12 ARG 1 HG2 0.14 0.02 0.03 -0.04 1.67 1.81 4znfA12 ARG 1 HG3 0.10 0.01 0.05 -0.04 1.67 1.78 4znfA12 ARG 1 HD2 0.04 -0.00 0.02 -0.04 3.22 3.24 4znfA12 ARG 1 HD3 0.13 -0.00 0.03 -0.04 3.22 3.34 4znfA12 PRO 2 HA -0.09 0.08 0.35 -0.51 4.44 4.27 4znfA12 PRO 2 HB2 -0.34 -0.02 0.14 -0.04 2.28 2.01 4znfA12 PRO 2 HB3 -0.12 0.01 0.13 -0.04 2.02 2.00 4znfA12 PRO 2 HG2 0.10 -0.00 0.05 -0.04 2.03 2.13 4znfA12 PRO 2 HG3 0.01 0.03 0.07 -0.04 2.03 2.09 4znfA12 PRO 2 HD2 0.20 0.08 0.10 -0.04 3.68 4.02 4znfA12 PRO 2 HD3 0.07 0.28 0.14 -0.04 3.65 4.10 4znfA12 TYR 3 H 0.31 0.46 -1.24 -0.55 8.29 7.27 4znfA12 TYR 3 HA 0.17 0.14 0.61 -0.75 4.56 4.72 4znfA12 TYR 3 HB2 0.19 0.17 -0.26 -0.04 3.06 3.12 4znfA12 TYR 3 HB3 0.27 -0.16 -0.12 -0.04 2.98 2.93 4znfA12 TYR 3 HD2 0.09 -0.03 -0.31 -0.04 7.15 6.86 4znfA12 TYR 3 HE2 0.04 -0.06 -0.09 -0.04 6.85 6.70 4znfA12 HIS 4 H 0.26 0.21 -0.05 -0.55 8.41 8.28 4znfA12 HIS 4 HA 0.20 0.08 0.71 -0.75 4.63 4.86 4znfA12 HIS 4 HB2 0.06 -0.01 0.06 -0.04 3.26 3.33 4znfA12 HIS 4 HB3 0.08 0.12 -0.08 -0.04 3.20 3.28 4znfA12 HIS 4 HD2 0.10 -0.15 -0.46 -0.04 6.97 6.42 4znfA12 HIS 4 HE1 -0.00 -0.03 0.04 -0.04 7.75 7.71 4znfA12 CYS 5 H 0.24 0.07 -0.22 -0.55 8.50 8.05 4znfA12 CYS 5 HA 0.37 0.05 0.26 -0.75 4.58 4.51 4znfA12 CYS 5 HB2 0.43 0.10 0.06 -0.04 2.97 3.52 4znfA12 CYS 5 HB3 0.27 -0.01 -0.24 -0.04 2.97 2.95 4znfA12 SER 6 H 0.25 0.11 0.12 -0.55 8.46 8.39 4znfA12 SER 6 HA -0.06 0.20 0.58 -0.75 4.49 4.45 4znfA12 SER 6 HB2 0.18 -0.04 0.14 -0.04 3.95 4.19 4znfA12 SER 6 HB3 -0.15 0.01 0.21 -0.04 3.93 3.96 4znfA12 TYR 7 H 0.17 -0.07 -0.90 -0.55 8.29 6.94 4znfA12 TYR 7 HA -0.01 0.14 0.63 -0.75 4.56 4.56 4znfA12 TYR 7 HB2 -0.50 -0.17 0.04 -0.04 3.06 2.39 4znfA12 TYR 7 HB3 -0.15 -0.00 0.02 -0.04 2.98 2.81 4znfA12 TYR 7 HD2 -0.18 -0.16 -0.10 -0.04 7.15 6.67 4znfA12 TYR 7 HE2 -0.07 -0.11 0.08 -0.04 6.85 6.70 4znfA12 CYS 8 H 0.43 0.05 0.07 -0.55 8.50 8.50 4znfA12 CYS 8 HA 0.21 0.13 0.37 -0.75 4.58 4.53 4znfA12 CYS 8 HB2 0.24 -0.19 0.08 -0.04 2.97 3.06 4znfA12 CYS 8 HB3 0.19 -0.03 0.23 -0.04 2.97 3.31 4znfA12 ASN 9 H 0.08 0.15 0.13 -0.55 8.53 8.35 4znfA12 ASN 9 HA 0.04 0.28 0.77 -0.75 4.76 5.10 4znfA12 ASN 9 HB2 0.04 0.03 0.01 -0.04 2.88 2.92 4znfA12 ASN 9 HB3 -0.05 -0.01 0.11 -0.04 2.79 2.80 4znfA12 ASN 9 HD21 0.10 0.02 0.04 -0.04 7.03 7.15 4znfA12 ASN 9 HD22 0.04 -0.01 0.03 -0.04 7.74 7.75 4znfA12 PHE 10 H 0.10 -0.01 -0.17 -0.55 8.34 7.71 4znfA12 PHE 10 HA -0.35 0.11 0.41 -0.75 4.62 4.04 4znfA12 PHE 10 HB2 -0.23 -0.08 0.15 -0.04 3.15 2.95 4znfA12 PHE 10 HB3 -0.46 -0.02 0.18 -0.04 3.06 2.72 4znfA12 PHE 10 HD2 -0.98 -0.02 -0.11 -0.04 7.28 6.13 4znfA12 PHE 10 HE2 -0.16 -0.01 -0.04 -0.04 7.38 7.13 4znfA12 PHE 10 HZ -0.08 -0.00 -0.02 -0.04 7.32 7.18 4znfA12 SER 11 H -0.49 0.52 0.48 -0.55 8.46 8.43 4znfA12 SER 11 HA -0.35 0.15 0.54 -0.75 4.49 4.07 4znfA12 SER 11 HB2 -0.88 0.00 0.14 -0.04 3.95 3.18 4znfA12 SER 11 HB3 -0.28 -0.07 0.19 -0.04 3.93 3.73 4znfA12 PHE 12 H 0.31 0.66 0.32 -0.55 8.34 9.07 4znfA12 PHE 12 HA 0.07 0.17 0.75 -0.75 4.62 4.85 4znfA12 PHE 12 HB2 0.07 0.04 0.06 -0.04 3.15 3.28 4znfA12 PHE 12 HB3 0.01 -0.29 0.19 -0.04 3.06 2.93 4znfA12 PHE 12 HD2 0.12 0.01 -0.08 -0.04 7.28 7.29 4znfA12 PHE 12 HE2 -0.12 -0.10 -0.07 -0.04 7.38 7.05 4znfA12 PHE 12 HZ -0.59 -0.09 0.01 -0.04 7.32 6.61 4znfA12 LYS 13 H 0.12 -0.07 0.19 -0.55 8.42 8.11 4znfA12 LYS 13 HA -0.02 0.28 0.87 -0.75 4.32 4.69 4znfA12 LYS 13 HB2 0.00 0.07 -0.04 -0.04 1.87 1.86 4znfA12 LYS 13 HB3 -0.03 -0.11 0.11 -0.04 1.79 1.72 4znfA12 LYS 13 HG2 -0.08 -0.01 -0.11 -0.04 1.46 1.23 4znfA12 LYS 13 HG3 -0.01 0.06 0.03 -0.04 1.46 1.49 4znfA12 LYS 13 HD2 -0.01 0.03 -0.02 -0.04 1.69 1.65 4znfA12 LYS 13 HD3 -0.03 -0.07 -0.05 -0.04 1.68 1.49 4znfA12 LYS 13 HE2 -0.01 0.00 -0.02 -0.04 2.99 2.92 4znfA12 LYS 13 HE3 -0.03 -0.04 -0.05 -0.04 2.99 2.83 4znfA12 THR 14 H -0.18 -0.06 0.22 -0.55 8.28 7.72 4znfA12 THR 14 HA -0.86 0.35 0.83 -0.75 4.39 3.95 4znfA12 THR 14 HB -0.12 -0.10 0.16 -0.04 4.32 4.22 4znfA12 THR 14 HG23 -0.12 0.09 -0.13 -0.04 1.22 1.01 4znfA12 LYS 15 H -0.08 0.25 0.16 -0.55 8.42 8.20 4znfA12 LYS 15 HA 0.07 0.12 0.44 -0.75 4.32 4.20 4znfA12 LYS 15 HB2 0.14 0.09 0.13 -0.04 1.87 2.19 4znfA12 LYS 15 HB3 0.03 -0.00 0.10 -0.04 1.79 1.88 4znfA12 LYS 15 HG2 0.02 0.04 -0.09 -0.04 1.46 1.38 4znfA12 LYS 15 HG3 0.03 -0.09 0.06 -0.04 1.46 1.42 4znfA12 LYS 15 HD2 0.04 0.03 -0.01 -0.04 1.69 1.71 4znfA12 LYS 15 HD3 0.10 0.03 0.01 -0.04 1.68 1.78 4znfA12 LYS 15 HE2 0.08 0.02 0.02 -0.04 2.99 3.07 4znfA12 LYS 15 HE3 0.04 -0.03 0.01 -0.04 2.99 2.97 4znfA12 GLY 16 H -0.05 0.09 -0.10 -0.55 8.43 7.83 4znfA12 GLY 16 HA2 -0.03 0.11 0.33 -0.51 4.01 3.91 4znfA12 GLY 16 HA3 -0.03 0.07 0.27 -0.51 4.01 3.80 4znfA12 ASN 17 H -0.08 0.02 -0.44 -0.55 8.53 7.49 4znfA12 ASN 17 HA -0.05 0.17 0.57 -0.75 4.76 4.69 4znfA12 ASN 17 HB2 0.04 -0.11 0.18 -0.04 2.88 2.94 4znfA12 ASN 17 HB3 0.20 0.10 0.01 -0.04 2.79 3.05 4znfA12 ASN 17 HD21 -0.04 -0.14 0.02 -0.04 7.03 6.83 4znfA12 ASN 17 HD22 -0.00 0.10 -0.02 -0.04 7.74 7.77 4znfA12 LEU 18 H -0.26 0.39 0.08 -0.55 8.37 8.04 4znfA12 LEU 18 HA -1.75 0.06 0.33 -0.75 4.35 2.23 4znfA12 LEU 18 HB2 -0.03 0.03 0.04 -0.04 1.64 1.63 4znfA12 LEU 18 HB3 -0.05 -0.03 0.14 -0.04 1.64 1.65 4znfA12 LEU 18 HG 0.13 0.04 -0.13 -0.04 1.64 1.64 4znfA12 LEU 18 HD13 -0.02 -0.01 -0.30 -0.04 0.93 0.56 4znfA12 LEU 18 HD23 0.08 0.01 -0.23 -0.04 0.89 0.71 4znfA12 THR 19 H -0.14 0.65 -0.25 -0.55 8.28 7.99 4znfA12 THR 19 HA -0.07 -0.02 0.38 -0.75 4.39 3.93 4znfA12 THR 19 HB -0.05 0.12 0.06 -0.04 4.32 4.40 4znfA12 THR 19 HG23 -0.03 -0.03 -0.04 -0.04 1.22 1.08 4znfA12 LYS 20 H -0.11 0.31 -0.27 -0.55 8.42 7.79 4znfA12 LYS 20 HA -0.04 -0.03 0.30 -0.75 4.32 3.79 4znfA12 LYS 20 HB2 -0.07 0.12 0.23 -0.04 1.87 2.12 4znfA12 LYS 20 HB3 -0.03 -0.04 0.01 -0.04 1.79 1.70 4znfA12 LYS 20 HG2 -0.02 -0.04 0.06 -0.04 1.46 1.42 4znfA12 LYS 20 HG3 -0.04 0.13 0.16 -0.04 1.46 1.67 4znfA12 LYS 20 HD2 -0.01 -0.05 0.01 -0.04 1.69 1.59 4znfA12 LYS 20 HD3 -0.00 -0.02 0.01 -0.04 1.68 1.63 4znfA12 LYS 20 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.92 4znfA12 LYS 20 HE3 -0.01 0.00 0.01 -0.04 2.99 2.95 4znfA12 HIS 21 H -0.13 0.38 -0.71 -0.55 8.41 7.40 4znfA12 HIS 21 HA -0.08 0.05 0.51 -0.75 4.63 4.35 4znfA12 HIS 21 HB2 -0.17 -0.03 0.08 -0.04 3.26 3.11 4znfA12 HIS 21 HB3 -0.18 0.14 0.20 -0.04 3.20 3.33 4znfA12 HIS 21 HD2 0.25 -0.08 0.01 -0.04 6.97 7.10 4znfA12 HIS 21 HE1 -0.07 0.01 0.02 -0.04 7.75 7.67 4znfA12 MET 22 H -0.04 0.31 0.09 -0.55 8.47 8.29 4znfA12 MET 22 HA -0.13 -0.02 0.45 -0.75 4.52 4.07 4znfA12 MET 22 HB2 -0.03 -0.03 0.17 -0.04 2.15 2.22 4znfA12 MET 22 HB3 -0.02 0.02 0.01 -0.04 2.03 2.00 4znfA12 MET 22 HG2 0.00 0.00 0.01 -0.04 2.63 2.60 4znfA12 MET 22 HG3 0.03 0.00 0.02 -0.04 2.56 2.58 4znfA12 MET 22 HE3 0.07 -0.03 -0.03 -0.04 2.10 2.07 4znfA12 LYS 23 H -0.05 0.63 0.09 -0.55 8.42 8.54 4znfA12 LYS 23 HA -0.03 -0.05 0.27 -0.75 4.32 3.76 4znfA12 LYS 23 HB2 -0.03 -0.09 -0.02 -0.04 1.87 1.69 4znfA12 LYS 23 HB3 -0.04 0.07 -0.10 -0.04 1.79 1.69 4znfA12 LYS 23 HG2 -0.02 0.03 -0.24 -0.04 1.46 1.19 4znfA12 LYS 23 HG3 -0.02 -0.03 0.05 -0.04 1.46 1.42 4znfA12 LYS 23 HD2 -0.02 -0.03 -0.04 -0.04 1.69 1.55 4znfA12 LYS 23 HD3 -0.02 -0.01 -0.07 -0.04 1.68 1.54 4znfA12 LYS 23 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.91 4znfA12 LYS 23 HE3 -0.01 -0.03 -0.02 -0.04 2.99 2.89 4znfA12 SER 24 H -0.06 0.16 -1.23 -0.55 8.46 6.79 4znfA12 SER 24 HA -0.04 -0.01 0.68 -0.75 4.49 4.37 4znfA12 SER 24 HB2 -0.05 0.11 0.20 -0.04 3.95 4.16 4znfA12 SER 24 HB3 -0.04 -0.09 0.01 -0.04 3.93 3.77 4znfA12 LYS 25 H -0.04 0.16 0.11 -0.55 8.42 8.10 4znfA12 LYS 25 HA -0.05 -0.04 0.28 -0.75 4.32 3.76 4znfA12 LYS 25 HB2 -0.03 -0.03 0.18 -0.04 1.87 1.94 4znfA12 LYS 25 HB3 -0.04 -0.00 0.12 -0.04 1.79 1.83 4znfA12 LYS 25 HG2 -0.03 0.06 0.08 -0.04 1.46 1.54 4znfA12 LYS 25 HG3 -0.02 -0.03 0.06 -0.04 1.46 1.43 4znfA12 LYS 25 HD2 -0.03 0.00 -0.05 -0.04 1.69 1.57 4znfA12 LYS 25 HD3 -0.03 -0.00 -0.03 -0.04 1.68 1.58 4znfA12 LYS 25 HE2 -0.02 0.01 0.00 -0.04 2.99 2.94 4znfA12 LYS 25 HE3 -0.02 -0.01 0.00 -0.04 2.99 2.92 4znfA12 ALA 26 H -0.09 0.05 0.24 -0.55 8.40 8.06 4znfA12 ALA 26 HA -0.12 0.14 0.95 -0.75 4.34 4.56 4znfA12 ALA 26 HB3 -0.26 -0.02 0.15 -0.04 1.41 1.24 4znfA12 HIS 27 H 0.04 0.17 0.04 -0.55 8.41 8.12 4znfA12 HIS 27 HA -0.19 0.08 0.47 -0.75 4.63 4.23 4znfA12 HIS 27 HB2 -0.39 -0.02 0.12 -0.04 3.26 2.93 4znfA12 HIS 27 HB3 -0.16 0.23 -0.10 -0.04 3.20 3.13 4znfA12 HIS 27 HD2 -0.19 0.04 -0.01 -0.04 6.97 6.77 4znfA12 HIS 27 HE1 0.16 -0.03 0.01 -0.04 7.75 7.84 4znfA12 SER 28 H -0.06 0.18 -0.08 -0.55 8.46 7.95 4znfA12 SER 28 HA 0.01 0.07 0.44 -0.75 4.49 4.26 4znfA12 SER 28 HB2 0.16 0.13 0.10 -0.04 3.95 4.29 4znfA12 SER 28 HB3 0.03 -0.03 0.03 -0.04 3.93 3.91 4znfA12 LYS 29 H -0.01 0.17 0.03 -0.55 8.42 8.05 4znfA12 LYS 29 HA 0.01 0.22 0.73 -0.75 4.32 4.52 4znfA12 LYS 29 HB2 -0.01 -0.04 0.04 -0.04 1.87 1.81 4znfA12 LYS 29 HB3 0.00 0.01 0.07 -0.04 1.79 1.83 4znfA12 LYS 29 HG2 0.00 0.01 0.17 -0.04 1.46 1.60 4znfA12 LYS 29 HG3 -0.00 0.03 0.06 -0.04 1.46 1.50 4znfA12 LYS 29 HD2 -0.01 -0.00 0.01 -0.04 1.69 1.65 4znfA12 LYS 29 HD3 -0.00 -0.01 0.03 -0.04 1.68 1.66 4znfA12 LYS 29 HE2 -0.00 0.01 0.03 -0.04 2.99 2.98 4znfA12 LYS 29 HE3 -0.01 0.01 0.01 -0.04 2.99 2.96 4znfA12 LYS 30 H 0.06 0.13 -0.51 -0.55 8.42 7.55 4znfA12 LYS 30 HA 0.02 0.20 0.40 -0.75 4.32 4.19 4znfA12 LYS 30 HB2 0.04 0.03 0.03 -0.04 1.87 1.92 4znfA12 LYS 30 HB3 0.03 0.12 -0.09 -0.04 1.79 1.82 4znfA12 LYS 30 HG2 0.07 -0.11 -0.31 -0.04 1.46 1.07 4znfA12 LYS 30 HG3 0.13 0.01 -0.03 -0.04 1.46 1.52 4znfA12 LYS 30 HD2 0.14 0.02 -0.03 -0.04 1.69 1.77 4znfA12 LYS 30 HD3 0.06 0.03 -0.02 -0.04 1.68 1.71 4znfA12 LYS 30 HE2 0.04 0.01 -0.10 -0.04 2.99 2.90 4znfA12 LYS 30 HE3 0.05 0.00 -0.04 -0.04 2.99 2.96