============================================================================= 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 6.837 0.168 -5.543 -99.200 -91.000 HIS 4 0.900 5.312 7.337 -0.356 -99.200 -91.000 TYR 7 0.840 -7.511 5.963 1.239 -99.200 -91.000 PHE 10 1.000 3.431 0.629 6.532 -99.200 -91.000 PHE 12 1.000 3.187 -0.425 1.997 -99.200 -91.000 HIS 21 0.900 -1.954 -0.278 3.740 -99.200 -91.000 HIS 27 0.900 -6.323 3.310 4.675 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 4znfA6 ARG 1 HA 0.03 -0.04 0.14 -0.75 4.34 3.71 4znfA6 ARG 1 HB2 0.34 -0.00 -0.03 -0.04 1.90 2.17 4znfA6 ARG 1 HB3 0.24 -0.06 -0.10 -0.04 1.80 1.84 4znfA6 ARG 1 HG2 0.10 -0.03 0.05 -0.04 1.67 1.75 4znfA6 ARG 1 HG3 0.09 -0.02 0.03 -0.04 1.67 1.73 4znfA6 ARG 1 HD2 0.11 0.08 -0.01 -0.04 3.22 3.35 4znfA6 ARG 1 HD3 0.08 -0.03 0.02 -0.04 3.22 3.26 4znfA6 PRO 2 HA -0.12 0.07 0.34 -0.51 4.44 4.22 4znfA6 PRO 2 HB2 -0.60 -0.02 -0.04 -0.04 2.28 1.58 4znfA6 PRO 2 HB3 -0.20 0.02 0.07 -0.04 2.02 1.86 4znfA6 PRO 2 HG2 0.08 0.02 0.06 -0.04 2.03 2.16 4znfA6 PRO 2 HG3 -0.02 0.03 0.06 -0.04 2.03 2.07 4znfA6 PRO 2 HD2 0.12 0.12 0.15 -0.04 3.68 4.02 4znfA6 PRO 2 HD3 0.01 0.13 0.12 -0.04 3.65 3.87 4znfA6 TYR 3 H 0.23 0.12 -0.26 -0.55 8.29 7.84 4znfA6 TYR 3 HA 0.16 0.08 0.41 -0.75 4.56 4.46 4znfA6 TYR 3 HB2 0.21 0.16 -0.13 -0.04 3.06 3.26 4znfA6 TYR 3 HB3 0.23 -0.09 -0.07 -0.04 2.98 3.01 4znfA6 TYR 3 HD2 0.08 0.07 -0.18 -0.04 7.15 7.09 4znfA6 TYR 3 HE2 0.04 0.02 -0.10 -0.04 6.85 6.77 4znfA6 HIS 4 H 0.25 0.38 0.20 -0.55 8.41 8.70 4znfA6 HIS 4 HA 0.23 0.08 0.73 -0.75 4.63 4.90 4znfA6 HIS 4 HB2 0.06 0.05 0.02 -0.04 3.26 3.36 4znfA6 HIS 4 HB3 0.08 0.07 -0.09 -0.04 3.20 3.21 4znfA6 HIS 4 HD2 0.10 -0.21 -0.90 -0.04 6.97 5.92 4znfA6 HIS 4 HE1 0.00 -0.09 0.00 -0.04 7.75 7.62 4znfA6 CYS 5 H 0.25 0.12 -0.17 -0.55 8.50 8.15 4znfA6 CYS 5 HA 0.34 0.04 0.32 -0.75 4.58 4.53 4znfA6 CYS 5 HB2 0.45 0.07 0.07 -0.04 2.97 3.52 4znfA6 CYS 5 HB3 0.28 -0.02 -0.21 -0.04 2.97 2.98 4znfA6 SER 6 H 0.25 0.09 0.12 -0.55 8.46 8.37 4znfA6 SER 6 HA -0.07 0.20 0.58 -0.75 4.49 4.44 4znfA6 SER 6 HB2 0.17 -0.04 0.13 -0.04 3.95 4.17 4znfA6 SER 6 HB3 -0.22 0.03 0.21 -0.04 3.93 3.92 4znfA6 TYR 7 H 0.15 -0.03 -0.87 -0.55 8.29 6.98 4znfA6 TYR 7 HA -0.05 0.14 0.60 -0.75 4.56 4.49 4znfA6 TYR 7 HB2 -0.63 -0.22 0.02 -0.04 3.06 2.19 4znfA6 TYR 7 HB3 -0.27 0.01 0.00 -0.04 2.98 2.68 4znfA6 TYR 7 HD2 -0.20 -0.18 -0.14 -0.04 7.15 6.59 4znfA6 TYR 7 HE2 -0.07 -0.10 0.09 -0.04 6.85 6.74 4znfA6 CYS 8 H 0.38 0.03 0.05 -0.55 8.50 8.42 4znfA6 CYS 8 HA 0.19 0.13 0.35 -0.75 4.58 4.50 4znfA6 CYS 8 HB2 0.26 -0.19 0.07 -0.04 2.97 3.07 4znfA6 CYS 8 HB3 0.21 -0.03 0.21 -0.04 2.97 3.32 4znfA6 ASN 9 H 0.09 0.13 0.11 -0.55 8.53 8.32 4znfA6 ASN 9 HA 0.04 0.30 0.73 -0.75 4.76 5.08 4znfA6 ASN 9 HB2 0.04 0.07 -0.00 -0.04 2.88 2.94 4znfA6 ASN 9 HB3 -0.03 -0.04 0.08 -0.04 2.79 2.76 4znfA6 ASN 9 HD21 0.03 0.03 0.06 -0.04 7.03 7.11 4znfA6 ASN 9 HD22 -0.01 -0.03 0.04 -0.04 7.74 7.71 4znfA6 PHE 10 H 0.13 -0.01 -0.20 -0.55 8.34 7.70 4znfA6 PHE 10 HA -0.33 0.10 0.43 -0.75 4.62 4.06 4znfA6 PHE 10 HB2 -0.20 -0.07 0.13 -0.04 3.15 2.96 4znfA6 PHE 10 HB3 -0.37 -0.02 0.15 -0.04 3.06 2.78 4znfA6 PHE 10 HD2 -1.20 -0.02 -0.17 -0.04 7.28 5.85 4znfA6 PHE 10 HE2 -0.24 -0.01 -0.06 -0.04 7.38 7.04 4znfA6 PHE 10 HZ -0.11 0.00 -0.03 -0.04 7.32 7.14 4znfA6 SER 11 H -0.48 0.31 0.39 -0.55 8.46 8.13 4znfA6 SER 11 HA -0.28 0.20 0.75 -0.75 4.49 4.40 4znfA6 SER 11 HB2 -0.74 0.04 0.13 -0.04 3.95 3.33 4znfA6 SER 11 HB3 -0.24 -0.10 0.20 -0.04 3.93 3.75 4znfA6 PHE 12 H 0.42 0.49 0.24 -0.55 8.34 8.93 4znfA6 PHE 12 HA 0.09 0.14 0.63 -0.75 4.62 4.73 4znfA6 PHE 12 HB2 0.09 0.05 0.07 -0.04 3.15 3.32 4znfA6 PHE 12 HB3 0.02 -0.29 0.17 -0.04 3.06 2.92 4znfA6 PHE 12 HD2 0.12 0.02 -0.09 -0.04 7.28 7.28 4znfA6 PHE 12 HE2 -0.16 -0.05 -0.05 -0.04 7.38 7.08 4znfA6 PHE 12 HZ -0.83 -0.06 -0.02 -0.04 7.32 6.37 4znfA6 LYS 13 H 0.15 -0.06 0.20 -0.55 8.42 8.16 4znfA6 LYS 13 HA 0.06 0.28 0.88 -0.75 4.32 4.79 4znfA6 LYS 13 HB2 0.03 0.08 -0.02 -0.04 1.87 1.92 4znfA6 LYS 13 HB3 0.00 -0.08 0.08 -0.04 1.79 1.75 4znfA6 LYS 13 HG2 -0.02 -0.05 -0.07 -0.04 1.46 1.28 4znfA6 LYS 13 HG3 0.01 0.03 0.15 -0.04 1.46 1.60 4znfA6 LYS 13 HD2 0.02 0.06 0.02 -0.04 1.69 1.75 4znfA6 LYS 13 HD3 0.01 -0.01 0.00 -0.04 1.68 1.64 4znfA6 LYS 13 HE2 0.01 -0.02 0.00 -0.04 2.99 2.95 4znfA6 LYS 13 HE3 0.02 -0.02 0.03 -0.04 2.99 2.98 4znfA6 THR 14 H -0.18 -0.07 0.21 -0.55 8.28 7.69 4znfA6 THR 14 HA -0.87 0.32 0.80 -0.75 4.39 3.89 4znfA6 THR 14 HB -0.16 -0.14 0.17 -0.04 4.32 4.15 4znfA6 THR 14 HG23 -0.10 0.05 -0.17 -0.04 1.22 0.97 4znfA6 LYS 15 H -0.21 0.24 0.17 -0.55 8.42 8.06 4znfA6 LYS 15 HA 0.08 0.15 0.48 -0.75 4.32 4.29 4znfA6 LYS 15 HB2 0.20 0.09 0.10 -0.04 1.87 2.21 4znfA6 LYS 15 HB3 0.03 -0.02 0.15 -0.04 1.79 1.90 4znfA6 LYS 15 HG2 0.02 0.01 -0.25 -0.04 1.46 1.20 4znfA6 LYS 15 HG3 0.06 -0.00 0.01 -0.04 1.46 1.49 4znfA6 LYS 15 HD2 0.08 0.04 -0.01 -0.04 1.69 1.76 4znfA6 LYS 15 HD3 0.07 0.00 0.00 -0.04 1.68 1.72 4znfA6 LYS 15 HE2 0.03 0.04 -0.02 -0.04 2.99 3.00 4znfA6 LYS 15 HE3 0.02 -0.01 -0.04 -0.04 2.99 2.93 4znfA6 GLY 16 H -0.07 0.09 -0.02 -0.55 8.43 7.88 4znfA6 GLY 16 HA2 -0.04 0.14 0.38 -0.51 4.01 3.98 4znfA6 GLY 16 HA3 -0.04 0.08 0.28 -0.51 4.01 3.82 4znfA6 ASN 17 H -0.10 -0.03 -0.50 -0.55 8.53 7.35 4znfA6 ASN 17 HA -0.05 0.16 0.51 -0.75 4.76 4.62 4znfA6 ASN 17 HB2 0.00 -0.13 0.18 -0.04 2.88 2.89 4znfA6 ASN 17 HB3 0.21 0.10 0.01 -0.04 2.79 3.06 4znfA6 ASN 17 HD21 0.05 0.06 -0.01 -0.04 7.03 7.08 4znfA6 ASN 17 HD22 0.14 0.06 0.00 -0.04 7.74 7.90 4znfA6 LEU 18 H -0.20 0.39 0.04 -0.55 8.37 8.05 4znfA6 LEU 18 HA -1.48 0.04 0.29 -0.75 4.35 2.44 4znfA6 LEU 18 HB2 0.09 0.00 0.07 -0.04 1.64 1.76 4znfA6 LEU 18 HB3 0.01 0.02 0.13 -0.04 1.64 1.76 4znfA6 LEU 18 HG 0.17 0.04 -0.10 -0.04 1.64 1.71 4znfA6 LEU 18 HD13 0.00 -0.00 -0.29 -0.04 0.93 0.60 4znfA6 LEU 18 HD23 0.07 0.02 -0.20 -0.04 0.89 0.74 4znfA6 THR 19 H -0.13 0.39 -0.53 -0.55 8.28 7.46 4znfA6 THR 19 HA -0.06 0.03 0.38 -0.75 4.39 3.98 4znfA6 THR 19 HB -0.05 0.08 0.08 -0.04 4.32 4.38 4znfA6 THR 19 HG23 -0.03 -0.02 -0.03 -0.04 1.22 1.11 4znfA6 LYS 20 H -0.11 0.37 -0.10 -0.55 8.42 8.02 4znfA6 LYS 20 HA -0.05 -0.01 0.32 -0.75 4.32 3.83 4znfA6 LYS 20 HB2 -0.06 0.11 0.26 -0.04 1.87 2.14 4znfA6 LYS 20 HB3 -0.05 -0.00 -0.00 -0.04 1.79 1.70 4znfA6 LYS 20 HG2 -0.02 -0.02 0.06 -0.04 1.46 1.44 4znfA6 LYS 20 HG3 -0.03 -0.01 0.08 -0.04 1.46 1.46 4znfA6 LYS 20 HD2 -0.01 -0.01 0.01 -0.04 1.69 1.64 4znfA6 LYS 20 HD3 -0.01 -0.01 0.02 -0.04 1.68 1.64 4znfA6 LYS 20 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.93 4znfA6 LYS 20 HE3 0.02 -0.02 -0.02 -0.04 2.99 2.93 4znfA6 HIS 21 H -0.17 0.34 -0.75 -0.55 8.41 7.28 4znfA6 HIS 21 HA -0.10 0.01 0.50 -0.75 4.63 4.28 4znfA6 HIS 21 HB2 -0.30 -0.04 0.05 -0.04 3.26 2.93 4znfA6 HIS 21 HB3 -0.27 0.23 0.18 -0.04 3.20 3.30 4znfA6 HIS 21 HD2 0.22 -0.03 -0.01 -0.04 6.97 7.10 4znfA6 HIS 21 HE1 -0.08 0.01 0.00 -0.04 7.75 7.64 4znfA6 MET 22 H -0.06 0.36 0.12 -0.55 8.47 8.35 4znfA6 MET 22 HA -0.12 -0.05 0.43 -0.75 4.52 4.02 4znfA6 MET 22 HB2 -0.03 0.03 0.21 -0.04 2.15 2.32 4znfA6 MET 22 HB3 -0.01 0.02 0.05 -0.04 2.03 2.04 4znfA6 MET 22 HG2 0.03 -0.02 0.09 -0.04 2.63 2.70 4znfA6 MET 22 HG3 0.03 -0.02 0.02 -0.04 2.56 2.55 4znfA6 MET 22 HE3 0.18 -0.03 -0.04 -0.04 2.10 2.17 4znfA6 LYS 23 H -0.06 0.63 -0.22 -0.55 8.42 8.21 4znfA6 LYS 23 HA -0.04 0.01 0.38 -0.75 4.32 3.92 4znfA6 LYS 23 HB2 -0.04 0.07 0.00 -0.04 1.87 1.86 4znfA6 LYS 23 HB3 -0.03 -0.06 0.03 -0.04 1.79 1.68 4znfA6 LYS 23 HG2 -0.03 -0.03 -0.07 -0.04 1.46 1.29 4znfA6 LYS 23 HG3 -0.04 0.00 -0.37 -0.04 1.46 1.01 4znfA6 LYS 23 HD2 -0.02 -0.06 -0.08 -0.04 1.69 1.49 4znfA6 LYS 23 HD3 -0.02 -0.01 -0.04 -0.04 1.68 1.56 4znfA6 LYS 23 HE2 -0.02 -0.03 -0.02 -0.04 2.99 2.89 4znfA6 LYS 23 HE3 -0.02 0.06 0.00 -0.04 2.99 2.99 4znfA6 SER 24 H -0.09 0.24 -0.53 -0.55 8.46 7.54 4znfA6 SER 24 HA -0.05 0.04 0.50 -0.75 4.49 4.23 4znfA6 SER 24 HB2 -0.05 0.20 0.21 -0.04 3.95 4.26 4znfA6 SER 24 HB3 -0.11 -0.11 0.08 -0.04 3.93 3.75 4znfA6 LYS 25 H -0.07 0.11 0.12 -0.55 8.42 8.03 4znfA6 LYS 25 HA -0.07 0.13 0.38 -0.75 4.32 4.01 4znfA6 LYS 25 HB2 -0.05 -0.01 0.13 -0.04 1.87 1.89 4znfA6 LYS 25 HB3 -0.06 -0.01 0.07 -0.04 1.79 1.75 4znfA6 LYS 25 HG2 -0.06 0.04 0.13 -0.04 1.46 1.53 4znfA6 LYS 25 HG3 -0.04 -0.02 0.05 -0.04 1.46 1.42 4znfA6 LYS 25 HD2 -0.04 -0.03 0.04 -0.04 1.69 1.62 4znfA6 LYS 25 HD3 -0.06 0.05 0.08 -0.04 1.68 1.71 4znfA6 LYS 25 HE2 -0.03 0.00 0.03 -0.04 2.99 2.95 4znfA6 LYS 25 HE3 -0.03 -0.02 0.03 -0.04 2.99 2.93 4znfA6 ALA 26 H -0.17 0.11 -1.31 -0.55 8.40 6.48 4znfA6 ALA 26 HA -0.31 -0.01 0.30 -0.75 4.34 3.56 4znfA6 ALA 26 HB3 -0.53 -0.01 0.05 -0.04 1.41 0.89 4znfA6 HIS 27 H -0.06 0.15 -0.12 -0.55 8.41 7.83 4znfA6 HIS 27 HA -0.19 0.10 0.31 -0.75 4.63 4.10 4znfA6 HIS 27 HB2 -0.71 -0.03 0.17 -0.04 3.26 2.66 4znfA6 HIS 27 HB3 -0.26 0.20 0.17 -0.04 3.20 3.26 4znfA6 HIS 27 HD2 -0.17 0.07 -0.13 -0.04 6.97 6.69 4znfA6 HIS 27 HE1 0.14 -0.03 -0.03 -0.04 7.75 7.78 4znfA6 SER 28 H -0.03 0.26 -0.12 -0.55 8.46 8.01 4znfA6 SER 28 HA 0.05 0.05 0.47 -0.75 4.49 4.31 4znfA6 SER 28 HB2 0.22 0.11 0.20 -0.04 3.95 4.44 4znfA6 SER 28 HB3 0.08 -0.11 -0.19 -0.04 3.93 3.67 4znfA6 LYS 29 H 0.01 0.18 0.05 -0.55 8.42 8.11 4znfA6 LYS 29 HA -0.01 0.21 0.59 -0.75 4.32 4.36 4znfA6 LYS 29 HB2 -0.00 -0.03 0.10 -0.04 1.87 1.89 4znfA6 LYS 29 HB3 0.00 0.01 0.11 -0.04 1.79 1.87 4znfA6 LYS 29 HG2 -0.01 0.04 0.08 -0.04 1.46 1.53 4znfA6 LYS 29 HG3 -0.02 -0.00 -0.02 -0.04 1.46 1.38 4znfA6 LYS 29 HD2 -0.01 -0.01 0.02 -0.04 1.69 1.65 4znfA6 LYS 29 HD3 -0.01 -0.00 0.03 -0.04 1.68 1.65 4znfA6 LYS 29 HE2 -0.01 -0.01 0.00 -0.04 2.99 2.93 4znfA6 LYS 29 HE3 -0.02 0.02 -0.01 -0.04 2.99 2.95 4znfA6 LYS 30 H 0.03 0.05 -0.83 -0.55 8.42 7.12 4znfA6 LYS 30 HA 0.01 0.23 0.54 -0.75 4.32 4.35 4znfA6 LYS 30 HB2 0.02 0.02 -0.25 -0.04 1.87 1.62 4znfA6 LYS 30 HB3 0.03 -0.00 -0.02 -0.04 1.79 1.76 4znfA6 LYS 30 HG2 0.01 -0.01 0.02 -0.04 1.46 1.45 4znfA6 LYS 30 HG3 0.01 0.04 0.05 -0.04 1.46 1.52 4znfA6 LYS 30 HD2 0.02 -0.01 -0.01 -0.04 1.69 1.65 4znfA6 LYS 30 HD3 0.01 -0.00 -0.00 -0.04 1.68 1.64 4znfA6 LYS 30 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.93 4znfA6 LYS 30 HE3 0.01 0.05 -0.02 -0.04 2.99 2.98