============================================================================= 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 6.467 0.258 -5.667 -99.200 -91.000 HIS 4 0.900 5.184 7.426 -0.410 -99.200 -91.000 TYR 7 0.840 -7.596 5.845 1.495 -99.200 -91.000 PHE 10 1.000 3.747 0.591 6.377 -99.200 -91.000 PHE 12 1.000 3.311 -0.386 2.170 -99.200 -91.000 HIS 21 0.900 -1.894 -0.202 4.078 -99.200 -91.000 HIS 27 0.900 -6.355 3.233 4.906 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 4znfA4 ARG 1 HA 0.15 0.02 0.17 -0.75 4.34 3.92 4znfA4 ARG 1 HB2 0.25 -0.03 0.11 -0.04 1.90 2.19 4znfA4 ARG 1 HB3 0.30 0.07 0.04 -0.04 1.80 2.17 4znfA4 ARG 1 HG2 0.08 -0.02 0.03 -0.04 1.67 1.73 4znfA4 ARG 1 HG3 0.19 -0.00 0.03 -0.04 1.67 1.84 4znfA4 ARG 1 HD2 0.11 0.06 0.02 -0.04 3.22 3.36 4znfA4 ARG 1 HD3 0.08 -0.01 0.04 -0.04 3.22 3.30 4znfA4 PRO 2 HA -0.17 0.08 0.31 -0.51 4.44 4.15 4znfA4 PRO 2 HB2 -0.77 -0.04 0.10 -0.04 2.28 1.53 4znfA4 PRO 2 HB3 -0.23 0.00 0.12 -0.04 2.02 1.88 4znfA4 PRO 2 HG2 0.01 -0.00 0.04 -0.04 2.03 2.03 4znfA4 PRO 2 HG3 -0.05 0.02 0.06 -0.04 2.03 2.02 4znfA4 PRO 2 HD2 0.14 0.09 0.11 -0.04 3.68 3.98 4znfA4 PRO 2 HD3 0.03 0.26 0.14 -0.04 3.65 4.03 4znfA4 TYR 3 H 0.23 0.36 -1.42 -0.55 8.29 6.90 4znfA4 TYR 3 HA 0.17 0.11 0.64 -0.75 4.56 4.72 4znfA4 TYR 3 HB2 0.20 0.23 -0.24 -0.04 3.06 3.21 4znfA4 TYR 3 HB3 0.24 -0.13 -0.14 -0.04 2.98 2.91 4znfA4 TYR 3 HD2 0.09 0.04 -0.29 -0.04 7.15 6.95 4znfA4 TYR 3 HE2 0.05 -0.00 -0.07 -0.04 6.85 6.78 4znfA4 HIS 4 H 0.28 0.21 -0.00 -0.55 8.41 8.36 4znfA4 HIS 4 HA 0.22 0.10 0.77 -0.75 4.63 4.97 4znfA4 HIS 4 HB2 0.07 -0.02 0.03 -0.04 3.26 3.30 4znfA4 HIS 4 HB3 0.08 0.12 -0.09 -0.04 3.20 3.26 4znfA4 HIS 4 HD2 0.09 -0.03 -0.48 -0.04 6.97 6.50 4znfA4 HIS 4 HE1 -0.00 -0.03 0.01 -0.04 7.75 7.68 4znfA4 CYS 5 H 0.26 0.18 -0.14 -0.55 8.50 8.25 4znfA4 CYS 5 HA 0.37 0.05 0.31 -0.75 4.58 4.56 4znfA4 CYS 5 HB2 0.48 0.09 0.09 -0.04 2.97 3.59 4znfA4 CYS 5 HB3 0.29 -0.07 -0.20 -0.04 2.97 2.95 4znfA4 SER 6 H 0.27 0.11 0.12 -0.55 8.46 8.42 4znfA4 SER 6 HA -0.03 0.22 0.65 -0.75 4.49 4.58 4znfA4 SER 6 HB2 0.20 -0.03 0.15 -0.04 3.95 4.23 4znfA4 SER 6 HB3 -0.15 0.01 0.22 -0.04 3.93 3.97 4znfA4 TYR 7 H 0.18 -0.05 -0.76 -0.55 8.29 7.10 4znfA4 TYR 7 HA -0.05 0.15 0.63 -0.75 4.56 4.54 4znfA4 TYR 7 HB2 -0.62 -0.19 0.06 -0.04 3.06 2.26 4znfA4 TYR 7 HB3 -0.27 0.00 0.02 -0.04 2.98 2.69 4znfA4 TYR 7 HD2 -0.19 -0.19 -0.13 -0.04 7.15 6.60 4znfA4 TYR 7 HE2 -0.07 -0.13 0.07 -0.04 6.85 6.67 4znfA4 CYS 8 H 0.40 0.04 0.07 -0.55 8.50 8.45 4znfA4 CYS 8 HA 0.19 0.14 0.38 -0.75 4.58 4.54 4znfA4 CYS 8 HB2 0.24 -0.23 0.14 -0.04 2.97 3.09 4znfA4 CYS 8 HB3 0.19 -0.00 0.22 -0.04 2.97 3.33 4znfA4 ASN 9 H 0.09 0.13 0.12 -0.55 8.53 8.32 4znfA4 ASN 9 HA 0.07 0.29 0.69 -0.75 4.76 5.05 4znfA4 ASN 9 HB2 0.04 0.05 -0.05 -0.04 2.88 2.87 4znfA4 ASN 9 HB3 -0.04 -0.03 0.08 -0.04 2.79 2.77 4znfA4 ASN 9 HD21 0.06 0.02 0.04 -0.04 7.03 7.10 4znfA4 ASN 9 HD22 0.02 -0.02 0.03 -0.04 7.74 7.73 4znfA4 PHE 10 H 0.13 0.00 -0.09 -0.55 8.34 7.83 4znfA4 PHE 10 HA -0.34 0.11 0.45 -0.75 4.62 4.08 4znfA4 PHE 10 HB2 -0.22 -0.06 0.15 -0.04 3.15 2.97 4znfA4 PHE 10 HB3 -0.31 -0.02 0.17 -0.04 3.06 2.86 4znfA4 PHE 10 HD2 -1.32 -0.02 -0.22 -0.04 7.28 5.67 4znfA4 PHE 10 HE2 -0.26 -0.00 -0.07 -0.04 7.38 7.00 4znfA4 PHE 10 HZ -0.09 0.00 -0.04 -0.04 7.32 7.15 4znfA4 SER 11 H -0.49 0.28 0.36 -0.55 8.46 8.06 4znfA4 SER 11 HA -0.32 0.20 0.84 -0.75 4.49 4.46 4znfA4 SER 11 HB2 -1.05 -0.01 0.12 -0.04 3.95 2.98 4znfA4 SER 11 HB3 -0.30 -0.08 0.24 -0.04 3.93 3.75 4znfA4 PHE 12 H 0.36 0.36 0.21 -0.55 8.34 8.72 4znfA4 PHE 12 HA 0.11 0.11 0.58 -0.75 4.62 4.68 4znfA4 PHE 12 HB2 0.07 0.07 -0.00 -0.04 3.15 3.24 4znfA4 PHE 12 HB3 0.02 -0.25 0.08 -0.04 3.06 2.86 4znfA4 PHE 12 HD2 0.11 -0.01 -0.10 -0.04 7.28 7.24 4znfA4 PHE 12 HE2 -0.30 -0.05 -0.04 -0.04 7.38 6.94 4znfA4 PHE 12 HZ -0.91 -0.06 -0.02 -0.04 7.32 6.28 4znfA4 LYS 13 H 0.16 -0.02 0.16 -0.55 8.42 8.17 4znfA4 LYS 13 HA 0.14 0.27 0.79 -0.75 4.32 4.76 4znfA4 LYS 13 HB2 0.05 0.06 0.02 -0.04 1.87 1.97 4znfA4 LYS 13 HB3 0.03 -0.09 0.08 -0.04 1.79 1.77 4znfA4 LYS 13 HG2 0.02 -0.06 -0.12 -0.04 1.46 1.26 4znfA4 LYS 13 HG3 0.07 0.05 0.12 -0.04 1.46 1.66 4znfA4 LYS 13 HD2 0.04 0.01 0.01 -0.04 1.69 1.70 4znfA4 LYS 13 HD3 0.04 0.04 0.01 -0.04 1.68 1.73 4znfA4 LYS 13 HE2 0.02 -0.05 -0.01 -0.04 2.99 2.91 4znfA4 LYS 13 HE3 0.02 -0.00 -0.01 -0.04 2.99 2.95 4znfA4 THR 14 H -0.14 -0.07 0.13 -0.55 8.28 7.66 4znfA4 THR 14 HA -0.76 0.35 0.83 -0.75 4.39 4.05 4znfA4 THR 14 HB -0.18 -0.09 0.16 -0.04 4.32 4.18 4znfA4 THR 14 HG23 -0.06 0.06 -0.16 -0.04 1.22 1.01 4znfA4 LYS 15 H -0.36 0.23 0.15 -0.55 8.42 7.89 4znfA4 LYS 15 HA -0.10 0.17 0.48 -0.75 4.32 4.12 4znfA4 LYS 15 HB2 0.16 0.10 0.12 -0.04 1.87 2.21 4znfA4 LYS 15 HB3 -0.01 -0.03 0.12 -0.04 1.79 1.82 4znfA4 LYS 15 HG2 0.01 -0.02 -0.17 -0.04 1.46 1.24 4znfA4 LYS 15 HG3 0.10 0.03 0.06 -0.04 1.46 1.61 4znfA4 LYS 15 HD2 0.05 -0.01 -0.00 -0.04 1.69 1.69 4znfA4 LYS 15 HD3 0.05 0.03 -0.01 -0.04 1.68 1.71 4znfA4 LYS 15 HE2 0.09 0.03 0.01 -0.04 2.99 3.08 4znfA4 LYS 15 HE3 0.22 0.02 0.02 -0.04 2.99 3.22 4znfA4 GLY 16 H -0.12 0.09 -0.03 -0.55 8.43 7.81 4znfA4 GLY 16 HA2 -0.07 0.13 0.37 -0.51 4.01 3.93 4znfA4 GLY 16 HA3 -0.07 0.08 0.28 -0.51 4.01 3.79 4znfA4 ASN 17 H -0.13 0.00 -0.33 -0.55 8.53 7.53 4znfA4 ASN 17 HA -0.10 0.12 0.40 -0.75 4.76 4.43 4znfA4 ASN 17 HB2 -0.02 -0.14 0.13 -0.04 2.88 2.81 4znfA4 ASN 17 HB3 0.17 0.09 -0.02 -0.04 2.79 2.98 4znfA4 ASN 17 HD21 -0.05 -0.14 0.01 -0.04 7.03 6.82 4znfA4 ASN 17 HD22 -0.00 0.10 -0.01 -0.04 7.74 7.78 4znfA4 LEU 18 H -0.25 0.39 -0.14 -0.55 8.37 7.82 4znfA4 LEU 18 HA -1.36 0.03 0.30 -0.75 4.35 2.56 4znfA4 LEU 18 HB2 0.07 0.05 0.06 -0.04 1.64 1.77 4znfA4 LEU 18 HB3 -0.05 0.06 0.17 -0.04 1.64 1.78 4znfA4 LEU 18 HG 0.22 0.05 -0.08 -0.04 1.64 1.79 4znfA4 LEU 18 HD13 0.01 -0.01 -0.28 -0.04 0.93 0.60 4znfA4 LEU 18 HD23 0.18 0.01 -0.23 -0.04 0.89 0.80 4znfA4 THR 19 H -0.17 0.59 -0.31 -0.55 8.28 7.85 4znfA4 THR 19 HA -0.09 -0.00 0.49 -0.75 4.39 4.03 4znfA4 THR 19 HB -0.08 0.13 0.14 -0.04 4.32 4.47 4znfA4 THR 19 HG23 -0.04 -0.04 0.01 -0.04 1.22 1.10 4znfA4 LYS 20 H -0.17 0.48 -0.12 -0.55 8.42 8.05 4znfA4 LYS 20 HA -0.08 -0.03 0.31 -0.75 4.32 3.77 4znfA4 LYS 20 HB2 -0.11 0.04 0.23 -0.04 1.87 2.00 4znfA4 LYS 20 HB3 -0.11 0.02 -0.00 -0.04 1.79 1.65 4znfA4 LYS 20 HG2 -0.05 -0.00 0.08 -0.04 1.46 1.45 4znfA4 LYS 20 HG3 -0.05 -0.02 0.07 -0.04 1.46 1.41 4znfA4 LYS 20 HD2 -0.02 -0.02 -0.01 -0.04 1.69 1.59 4znfA4 LYS 20 HD3 -0.03 -0.04 0.00 -0.04 1.68 1.57 4znfA4 LYS 20 HE2 -0.02 0.00 0.00 -0.04 2.99 2.94 4znfA4 LYS 20 HE3 0.00 -0.02 -0.01 -0.04 2.99 2.91 4znfA4 HIS 21 H -0.22 0.22 -1.16 -0.55 8.41 6.71 4znfA4 HIS 21 HA -0.14 0.06 0.65 -0.75 4.63 4.44 4znfA4 HIS 21 HB2 -0.37 -0.03 0.03 -0.04 3.26 2.85 4znfA4 HIS 21 HB3 -0.29 0.23 0.20 -0.04 3.20 3.29 4znfA4 HIS 21 HD2 0.24 -0.04 0.01 -0.04 6.97 7.13 4znfA4 HIS 21 HE1 -0.05 0.00 0.01 -0.04 7.75 7.67 4znfA4 MET 22 H -0.09 0.25 0.21 -0.55 8.47 8.29 4znfA4 MET 22 HA -0.16 -0.02 0.52 -0.75 4.52 4.11 4znfA4 MET 22 HB2 -0.05 -0.05 0.26 -0.04 2.15 2.27 4znfA4 MET 22 HB3 -0.03 0.07 0.04 -0.04 2.03 2.08 4znfA4 MET 22 HG2 0.04 -0.00 0.03 -0.04 2.63 2.65 4znfA4 MET 22 HG3 0.04 0.01 0.06 -0.04 2.56 2.63 4znfA4 MET 22 HE3 0.25 -0.03 0.03 -0.04 2.10 2.31 4znfA4 LYS 23 H -0.07 0.57 0.12 -0.55 8.42 8.48 4znfA4 LYS 23 HA -0.04 -0.02 0.29 -0.75 4.32 3.80 4znfA4 LYS 23 HB2 -0.04 -0.06 0.04 -0.04 1.87 1.77 4znfA4 LYS 23 HB3 -0.06 0.05 -0.06 -0.04 1.79 1.68 4znfA4 LYS 23 HG2 -0.05 0.08 -0.30 -0.04 1.46 1.15 4znfA4 LYS 23 HG3 -0.04 -0.04 -0.32 -0.04 1.46 1.02 4znfA4 LYS 23 HD2 -0.04 -0.04 -0.09 -0.04 1.69 1.47 4znfA4 LYS 23 HD3 -0.04 0.01 -0.05 -0.04 1.68 1.55 4znfA4 LYS 23 HE2 -0.03 -0.03 -0.04 -0.04 2.99 2.85 4znfA4 LYS 23 HE3 -0.03 -0.00 -0.07 -0.04 2.99 2.85 4znfA4 SER 24 H -0.09 0.08 -1.04 -0.55 8.46 6.86 4znfA4 SER 24 HA -0.05 0.04 0.54 -0.75 4.49 4.26 4znfA4 SER 24 HB2 -0.06 -0.05 0.10 -0.04 3.95 3.90 4znfA4 SER 24 HB3 -0.08 0.19 0.06 -0.04 3.93 4.07 4znfA4 LYS 25 H -0.06 0.10 0.12 -0.55 8.42 8.02 4znfA4 LYS 25 HA -0.06 0.13 0.37 -0.75 4.32 4.01 4znfA4 LYS 25 HB2 -0.04 -0.03 0.15 -0.04 1.87 1.91 4znfA4 LYS 25 HB3 -0.05 0.00 0.11 -0.04 1.79 1.81 4znfA4 LYS 25 HG2 -0.04 0.03 0.11 -0.04 1.46 1.52 4znfA4 LYS 25 HG3 -0.03 0.01 0.04 -0.04 1.46 1.44 4znfA4 LYS 25 HD2 -0.03 -0.02 0.05 -0.04 1.69 1.65 4znfA4 LYS 25 HD3 -0.03 0.00 0.06 -0.04 1.68 1.67 4znfA4 LYS 25 HE2 -0.02 0.01 0.02 -0.04 2.99 2.95 4znfA4 LYS 25 HE3 -0.02 -0.01 0.02 -0.04 2.99 2.94 4znfA4 ALA 26 H -0.13 0.22 -1.34 -0.55 8.40 6.59 4znfA4 ALA 26 HA -0.20 -0.01 0.32 -0.75 4.34 3.70 4znfA4 ALA 26 HB3 -0.38 0.06 0.11 -0.04 1.41 1.15 4znfA4 HIS 27 H -0.09 0.15 -0.08 -0.55 8.41 7.85 4znfA4 HIS 27 HA -0.23 0.11 0.37 -0.75 4.63 4.12 4znfA4 HIS 27 HB2 -0.65 -0.02 0.11 -0.04 3.26 2.66 4znfA4 HIS 27 HB3 -0.24 0.24 0.00 -0.04 3.20 3.15 4znfA4 HIS 27 HD2 -0.24 0.06 -0.09 -0.04 6.97 6.66 4znfA4 HIS 27 HE1 0.15 -0.02 -0.01 -0.04 7.75 7.82 4znfA4 SER 28 H -0.05 0.25 -0.11 -0.55 8.46 7.99 4znfA4 SER 28 HA 0.12 0.07 0.44 -0.75 4.49 4.37 4znfA4 SER 28 HB2 0.10 -0.00 0.13 -0.04 3.95 4.13 4znfA4 SER 28 HB3 0.18 0.11 0.09 -0.04 3.93 4.27 4znfA4 LYS 29 H 0.04 0.18 -0.04 -0.55 8.42 8.05 4znfA4 LYS 29 HA 0.01 0.23 0.83 -0.75 4.32 4.64 4znfA4 LYS 29 HB2 0.01 -0.01 0.11 -0.04 1.87 1.94 4znfA4 LYS 29 HB3 0.00 0.01 0.17 -0.04 1.79 1.93 4znfA4 LYS 29 HG2 -0.01 0.04 -0.05 -0.04 1.46 1.39 4znfA4 LYS 29 HG3 -0.01 0.08 -0.50 -0.04 1.46 0.99 4znfA4 LYS 29 HD2 -0.03 0.08 -0.12 -0.04 1.69 1.58 4znfA4 LYS 29 HD3 -0.02 -0.09 -0.10 -0.04 1.68 1.43 4znfA4 LYS 29 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.92 4znfA4 LYS 29 HE3 -0.01 0.00 -0.00 -0.04 2.99 2.94 4znfA4 LYS 30 H 0.05 0.26 -0.30 -0.55 8.42 7.87 4znfA4 LYS 30 HA 0.02 0.23 0.56 -0.75 4.32 4.37 4znfA4 LYS 30 HB2 0.07 -0.08 -0.17 -0.04 1.87 1.65 4znfA4 LYS 30 HB3 0.03 0.03 0.03 -0.04 1.79 1.84 4znfA4 LYS 30 HG2 0.02 0.00 0.06 -0.04 1.46 1.50 4znfA4 LYS 30 HG3 0.03 0.12 -0.07 -0.04 1.46 1.51 4znfA4 LYS 30 HD2 0.05 -0.02 -0.05 -0.04 1.69 1.63 4znfA4 LYS 30 HD3 0.02 0.00 -0.00 -0.04 1.68 1.66 4znfA4 LYS 30 HE2 0.02 -0.01 0.00 -0.04 2.99 2.96 4znfA4 LYS 30 HE3 0.02 0.02 0.00 -0.04 2.99 3.00