============================================================================= 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 6.488 0.215 -5.702 -99.200 -91.000 HIS 4 0.900 5.449 7.321 -0.309 -99.200 -91.000 TYR 7 0.840 -7.339 6.123 0.938 -99.200 -91.000 PHE 10 1.000 3.356 0.532 6.690 -99.200 -91.000 PHE 12 1.000 3.442 -0.500 1.948 -99.200 -91.000 HIS 21 0.900 -1.965 -0.079 3.630 -99.200 -91.000 HIS 27 0.900 -6.317 3.439 4.585 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 4znfA13 ARG 1 HA 0.05 -0.04 0.14 -0.75 4.34 3.74 4znfA13 ARG 1 HB2 0.44 -0.00 -0.03 -0.04 1.90 2.27 4znfA13 ARG 1 HB3 0.26 -0.08 -0.08 -0.04 1.80 1.86 4znfA13 ARG 1 HG2 0.11 -0.02 0.06 -0.04 1.67 1.77 4znfA13 ARG 1 HG3 0.10 -0.02 0.03 -0.04 1.67 1.74 4znfA13 ARG 1 HD2 0.09 0.03 -0.01 -0.04 3.22 3.29 4znfA13 ARG 1 HD3 0.10 0.03 0.03 -0.04 3.22 3.34 4znfA13 PRO 2 HA -0.11 0.08 0.37 -0.51 4.44 4.27 4znfA13 PRO 2 HB2 -0.56 -0.01 -0.08 -0.04 2.28 1.59 4znfA13 PRO 2 HB3 -0.17 0.01 0.08 -0.04 2.02 1.90 4znfA13 PRO 2 HG2 0.15 0.04 0.07 -0.04 2.03 2.24 4znfA13 PRO 2 HG3 0.02 0.03 0.07 -0.04 2.03 2.10 4znfA13 PRO 2 HD2 0.14 0.12 0.16 -0.04 3.68 4.06 4znfA13 PRO 2 HD3 0.03 0.13 0.12 -0.04 3.65 3.89 4znfA13 TYR 3 H 0.27 0.14 -0.31 -0.55 8.29 7.84 4znfA13 TYR 3 HA 0.17 0.14 0.56 -0.75 4.56 4.67 4znfA13 TYR 3 HB2 0.20 0.10 -0.22 -0.04 3.06 3.10 4znfA13 TYR 3 HB3 0.25 -0.07 -0.14 -0.04 2.98 2.98 4znfA13 TYR 3 HD2 0.09 0.06 -0.20 -0.04 7.15 7.06 4znfA13 TYR 3 HE2 0.04 0.01 -0.08 -0.04 6.85 6.78 4znfA13 HIS 4 H 0.25 0.36 0.05 -0.55 8.41 8.54 4znfA13 HIS 4 HA 0.19 0.06 0.70 -0.75 4.63 4.83 4znfA13 HIS 4 HB2 0.05 0.04 -0.01 -0.04 3.26 3.31 4znfA13 HIS 4 HB3 0.07 0.08 -0.10 -0.04 3.20 3.20 4znfA13 HIS 4 HD2 0.09 -0.23 -0.89 -0.04 6.97 5.89 4znfA13 HIS 4 HE1 -0.01 -0.08 0.00 -0.04 7.75 7.62 4znfA13 CYS 5 H 0.24 0.15 -0.19 -0.55 8.50 8.15 4znfA13 CYS 5 HA 0.37 0.03 0.28 -0.75 4.58 4.50 4znfA13 CYS 5 HB2 0.45 0.08 0.07 -0.04 2.97 3.53 4znfA13 CYS 5 HB3 0.27 -0.01 -0.23 -0.04 2.97 2.96 4znfA13 SER 6 H 0.24 0.09 0.13 -0.55 8.46 8.38 4znfA13 SER 6 HA -0.08 0.21 0.59 -0.75 4.49 4.45 4znfA13 SER 6 HB2 0.16 -0.04 0.15 -0.04 3.95 4.18 4znfA13 SER 6 HB3 -0.23 0.01 0.22 -0.04 3.93 3.88 4znfA13 TYR 7 H 0.14 -0.05 -0.99 -0.55 8.29 6.85 4znfA13 TYR 7 HA -0.03 0.14 0.59 -0.75 4.56 4.50 4znfA13 TYR 7 HB2 -0.59 -0.20 0.03 -0.04 3.06 2.26 4znfA13 TYR 7 HB3 -0.22 0.00 0.02 -0.04 2.98 2.73 4znfA13 TYR 7 HD2 -0.20 -0.16 -0.11 -0.04 7.15 6.64 4znfA13 TYR 7 HE2 -0.07 -0.12 0.09 -0.04 6.85 6.71 4znfA13 CYS 8 H 0.40 0.04 0.06 -0.55 8.50 8.44 4znfA13 CYS 8 HA 0.20 0.12 0.33 -0.75 4.58 4.48 4znfA13 CYS 8 HB2 0.25 -0.20 0.08 -0.04 2.97 3.05 4znfA13 CYS 8 HB3 0.20 -0.02 0.21 -0.04 2.97 3.31 4znfA13 ASN 9 H 0.09 0.13 0.12 -0.55 8.53 8.32 4znfA13 ASN 9 HA 0.06 0.31 0.74 -0.75 4.76 5.11 4znfA13 ASN 9 HB2 0.04 0.04 -0.01 -0.04 2.88 2.91 4znfA13 ASN 9 HB3 -0.04 -0.03 0.09 -0.04 2.79 2.77 4znfA13 ASN 9 HD21 0.07 0.03 0.04 -0.04 7.03 7.12 4znfA13 ASN 9 HD22 0.02 -0.03 0.03 -0.04 7.74 7.72 4znfA13 PHE 10 H 0.12 -0.01 -0.20 -0.55 8.34 7.70 4znfA13 PHE 10 HA -0.33 0.11 0.45 -0.75 4.62 4.09 4znfA13 PHE 10 HB2 -0.20 -0.08 0.13 -0.04 3.15 2.96 4znfA13 PHE 10 HB3 -0.33 -0.02 0.16 -0.04 3.06 2.82 4znfA13 PHE 10 HD2 -0.97 -0.01 -0.16 -0.04 7.28 6.09 4znfA13 PHE 10 HE2 -0.16 -0.00 -0.05 -0.04 7.38 7.13 4znfA13 PHE 10 HZ -0.07 -0.00 -0.03 -0.04 7.32 7.18 4znfA13 SER 11 H -0.48 0.32 0.39 -0.55 8.46 8.15 4znfA13 SER 11 HA -0.37 0.18 0.70 -0.75 4.49 4.25 4znfA13 SER 11 HB2 -1.04 0.03 0.08 -0.04 3.95 2.99 4znfA13 SER 11 HB3 -0.33 -0.08 0.21 -0.04 3.93 3.69 4znfA13 PHE 12 H 0.28 0.52 0.20 -0.55 8.34 8.78 4znfA13 PHE 12 HA 0.07 0.17 0.72 -0.75 4.62 4.82 4znfA13 PHE 12 HB2 0.07 0.05 0.02 -0.04 3.15 3.25 4znfA13 PHE 12 HB3 0.01 -0.29 0.12 -0.04 3.06 2.86 4znfA13 PHE 12 HD2 0.12 -0.01 -0.14 -0.04 7.28 7.20 4znfA13 PHE 12 HE2 -0.11 -0.07 -0.06 -0.04 7.38 7.10 4znfA13 PHE 12 HZ -0.61 -0.08 -0.02 -0.04 7.32 6.57 4znfA13 LYS 13 H 0.15 -0.09 0.18 -0.55 8.42 8.11 4znfA13 LYS 13 HA 0.09 0.28 0.92 -0.75 4.32 4.85 4znfA13 LYS 13 HB2 0.04 0.09 -0.06 -0.04 1.87 1.90 4znfA13 LYS 13 HB3 0.00 -0.10 0.10 -0.04 1.79 1.75 4znfA13 LYS 13 HG2 -0.02 -0.06 -0.12 -0.04 1.46 1.22 4znfA13 LYS 13 HG3 0.03 0.04 0.10 -0.04 1.46 1.58 4znfA13 LYS 13 HD2 0.02 0.00 0.00 -0.04 1.69 1.68 4znfA13 LYS 13 HD3 0.03 0.06 0.01 -0.04 1.68 1.73 4znfA13 LYS 13 HE2 0.01 0.02 -0.01 -0.04 2.99 2.98 4znfA13 LYS 13 HE3 0.02 0.01 -0.01 -0.04 2.99 2.96 4znfA13 THR 14 H -0.19 -0.09 0.22 -0.55 8.28 7.68 4znfA13 THR 14 HA -0.89 0.35 0.89 -0.75 4.39 3.98 4znfA13 THR 14 HB -0.18 -0.09 0.19 -0.04 4.32 4.19 4znfA13 THR 14 HG23 -0.10 0.07 -0.09 -0.04 1.22 1.07 4znfA13 LYS 15 H -0.26 0.24 0.16 -0.55 8.42 8.01 4znfA13 LYS 15 HA 0.07 0.16 0.43 -0.75 4.32 4.22 4znfA13 LYS 15 HB2 0.21 0.09 0.10 -0.04 1.87 2.22 4znfA13 LYS 15 HB3 0.02 -0.02 0.12 -0.04 1.79 1.87 4znfA13 LYS 15 HG2 0.01 0.00 -0.21 -0.04 1.46 1.23 4znfA13 LYS 15 HG3 0.07 0.00 0.05 -0.04 1.46 1.53 4znfA13 LYS 15 HD2 0.10 0.04 -0.00 -0.04 1.69 1.79 4znfA13 LYS 15 HD3 0.06 0.00 -0.00 -0.04 1.68 1.70 4znfA13 LYS 15 HE2 0.02 -0.01 -0.04 -0.04 2.99 2.91 4znfA13 LYS 15 HE3 0.03 0.02 -0.02 -0.04 2.99 2.97 4znfA13 GLY 16 H -0.11 0.07 -0.09 -0.55 8.43 7.76 4znfA13 GLY 16 HA2 -0.06 0.15 0.41 -0.51 4.01 4.00 4znfA13 GLY 16 HA3 -0.06 0.09 0.29 -0.51 4.01 3.81 4znfA13 ASN 17 H -0.12 0.02 -0.18 -0.55 8.53 7.70 4znfA13 ASN 17 HA -0.09 0.12 0.39 -0.75 4.76 4.42 4znfA13 ASN 17 HB2 -0.02 -0.17 0.17 -0.04 2.88 2.82 4znfA13 ASN 17 HB3 0.18 0.12 0.02 -0.04 2.79 3.07 4znfA13 ASN 17 HD21 -0.07 -0.16 0.08 -0.04 7.03 6.84 4znfA13 ASN 17 HD22 -0.02 0.11 0.02 -0.04 7.74 7.82 4znfA13 LEU 18 H -0.28 0.35 -0.25 -0.55 8.37 7.65 4znfA13 LEU 18 HA -1.70 0.06 0.33 -0.75 4.35 2.28 4znfA13 LEU 18 HB2 0.07 -0.02 0.00 -0.04 1.64 1.66 4znfA13 LEU 18 HB3 -0.02 0.04 0.13 -0.04 1.64 1.75 4znfA13 LEU 18 HG 0.21 0.04 -0.13 -0.04 1.64 1.71 4znfA13 LEU 18 HD13 0.01 0.00 -0.28 -0.04 0.93 0.63 4znfA13 LEU 18 HD23 0.14 -0.01 -0.14 -0.04 0.89 0.84 4znfA13 THR 19 H -0.17 0.47 -0.37 -0.55 8.28 7.66 4znfA13 THR 19 HA -0.07 0.01 0.44 -0.75 4.39 4.01 4znfA13 THR 19 HB -0.07 0.08 0.20 -0.04 4.32 4.49 4znfA13 THR 19 HG23 -0.03 -0.02 -0.04 -0.04 1.22 1.08 4znfA13 LYS 20 H -0.15 0.63 -0.02 -0.55 8.42 8.32 4znfA13 LYS 20 HA -0.06 -0.02 0.34 -0.75 4.32 3.82 4znfA13 LYS 20 HB2 -0.10 0.06 0.19 -0.04 1.87 1.98 4znfA13 LYS 20 HB3 -0.06 0.00 -0.03 -0.04 1.79 1.66 4znfA13 LYS 20 HG2 -0.04 -0.02 0.05 -0.04 1.46 1.41 4znfA13 LYS 20 HG3 -0.03 -0.04 0.02 -0.04 1.46 1.37 4znfA13 LYS 20 HD2 -0.02 -0.01 0.03 -0.04 1.69 1.66 4znfA13 LYS 20 HD3 -0.03 0.01 0.17 -0.04 1.68 1.78 4znfA13 LYS 20 HE2 -0.02 -0.01 0.01 -0.04 2.99 2.92 4znfA13 LYS 20 HE3 -0.02 0.00 0.01 -0.04 2.99 2.95 4znfA13 HIS 21 H -0.16 0.23 -1.07 -0.55 8.41 6.87 4znfA13 HIS 21 HA -0.11 0.05 0.58 -0.75 4.63 4.39 4znfA13 HIS 21 HB2 -0.21 -0.00 0.06 -0.04 3.26 3.07 4znfA13 HIS 21 HB3 -0.18 0.22 0.21 -0.04 3.20 3.40 4znfA13 HIS 21 HD2 -0.11 0.03 0.07 -0.04 6.97 6.91 4znfA13 HIS 21 HE1 0.49 -0.11 0.01 -0.04 7.75 8.09 4znfA13 MET 22 H -0.05 0.29 0.17 -0.55 8.47 8.33 4znfA13 MET 22 HA -0.16 -0.04 0.49 -0.75 4.52 4.05 4znfA13 MET 22 HB2 -0.03 0.02 0.17 -0.04 2.15 2.27 4znfA13 MET 22 HB3 -0.02 0.01 0.07 -0.04 2.03 2.05 4znfA13 MET 22 HG2 0.04 0.00 0.05 -0.04 2.63 2.67 4znfA13 MET 22 HG3 0.03 -0.01 0.04 -0.04 2.56 2.58 4znfA13 MET 22 HE3 0.27 0.01 0.04 -0.04 2.10 2.38 4znfA13 LYS 23 H -0.06 0.62 -0.27 -0.55 8.42 8.15 4znfA13 LYS 23 HA -0.04 -0.04 0.34 -0.75 4.32 3.83 4znfA13 LYS 23 HB2 -0.05 0.03 -0.04 -0.04 1.87 1.77 4znfA13 LYS 23 HB3 -0.04 0.03 0.02 -0.04 1.79 1.76 4znfA13 LYS 23 HG2 -0.03 -0.05 -0.05 -0.04 1.46 1.30 4znfA13 LYS 23 HG3 -0.03 0.01 -0.04 -0.04 1.46 1.36 4znfA13 LYS 23 HD2 -0.02 -0.02 -0.02 -0.04 1.69 1.58 4znfA13 LYS 23 HD3 -0.03 0.02 -0.05 -0.04 1.68 1.57 4znfA13 LYS 23 HE2 -0.03 -0.00 -0.09 -0.04 2.99 2.83 4znfA13 LYS 23 HE3 -0.02 -0.02 -0.04 -0.04 2.99 2.87 4znfA13 SER 24 H -0.06 0.21 -0.25 -0.55 8.46 7.82 4znfA13 SER 24 HA -0.04 0.02 0.43 -0.75 4.49 4.13 4znfA13 SER 24 HB2 -0.04 0.09 0.14 -0.04 3.95 4.10 4znfA13 SER 24 HB3 -0.06 -0.01 -0.06 -0.04 3.93 3.76 4znfA13 LYS 25 H -0.05 0.08 0.08 -0.55 8.42 7.97 4znfA13 LYS 25 HA -0.06 0.15 0.44 -0.75 4.32 4.10 4znfA13 LYS 25 HB2 -0.04 -0.04 0.18 -0.04 1.87 1.92 4znfA13 LYS 25 HB3 -0.04 0.01 0.19 -0.04 1.79 1.91 4znfA13 LYS 25 HG2 -0.03 -0.03 0.04 -0.04 1.46 1.41 4znfA13 LYS 25 HG3 -0.03 0.07 0.01 -0.04 1.46 1.47 4znfA13 LYS 25 HD2 -0.03 0.03 0.02 -0.04 1.69 1.68 4znfA13 LYS 25 HD3 -0.03 -0.08 0.10 -0.04 1.68 1.62 4znfA13 LYS 25 HE2 -0.02 -0.02 0.05 -0.04 2.99 2.95 4znfA13 LYS 25 HE3 -0.03 0.00 0.05 -0.04 2.99 2.98 4znfA13 ALA 26 H -0.13 0.84 -0.47 -0.55 8.40 8.09 4znfA13 ALA 26 HA -0.21 0.02 0.38 -0.75 4.34 3.78 4znfA13 ALA 26 HB3 -0.41 -0.02 0.06 -0.04 1.41 1.01 4znfA13 HIS 27 H 0.01 0.13 -0.09 -0.55 8.41 7.93 4znfA13 HIS 27 HA -0.18 0.08 0.33 -0.75 4.63 4.10 4znfA13 HIS 27 HB2 -0.56 -0.02 0.07 -0.04 3.26 2.70 4znfA13 HIS 27 HB3 -0.21 0.23 0.09 -0.04 3.20 3.27 4znfA13 HIS 27 HD2 -0.16 0.03 -0.04 -0.04 6.97 6.76 4znfA13 HIS 27 HE1 0.15 -0.03 -0.02 -0.04 7.75 7.81 4znfA13 SER 28 H -0.03 0.22 -0.13 -0.55 8.46 7.97 4znfA13 SER 28 HA 0.08 0.06 0.43 -0.75 4.49 4.31 4znfA13 SER 28 HB2 0.21 0.06 0.18 -0.04 3.95 4.37 4znfA13 SER 28 HB3 0.07 -0.07 -0.27 -0.04 3.93 3.61 4znfA13 LYS 29 H 0.03 0.20 -0.02 -0.55 8.42 8.07 4znfA13 LYS 29 HA 0.01 0.23 0.84 -0.75 4.32 4.65 4znfA13 LYS 29 HB2 0.00 0.01 0.12 -0.04 1.87 1.96 4znfA13 LYS 29 HB3 0.00 0.03 0.18 -0.04 1.79 1.96 4znfA13 LYS 29 HG2 -0.01 -0.17 -0.45 -0.04 1.46 0.79 4znfA13 LYS 29 HG3 -0.01 0.03 -0.05 -0.04 1.46 1.38 4znfA13 LYS 29 HD2 -0.00 0.01 0.04 -0.04 1.69 1.69 4znfA13 LYS 29 HD3 -0.01 0.06 -0.06 -0.04 1.68 1.63 4znfA13 LYS 29 HE2 -0.01 0.00 -0.00 -0.04 2.99 2.94 4znfA13 LYS 29 HE3 -0.02 0.01 -0.02 -0.04 2.99 2.92 4znfA13 LYS 30 H 0.04 0.17 -0.31 -0.55 8.42 7.77 4znfA13 LYS 30 HA 0.02 0.25 0.68 -0.75 4.32 4.52 4znfA13 LYS 30 HB2 0.04 0.02 0.04 -0.04 1.87 1.93 4znfA13 LYS 30 HB3 0.03 0.04 0.05 -0.04 1.79 1.86 4znfA13 LYS 30 HG2 0.05 0.05 -0.06 -0.04 1.46 1.46 4znfA13 LYS 30 HG3 0.07 -0.15 -0.33 -0.04 1.46 1.00 4znfA13 LYS 30 HD2 0.13 -0.03 -0.01 -0.04 1.69 1.74 4znfA13 LYS 30 HD3 0.04 0.03 0.00 -0.04 1.68 1.71 4znfA13 LYS 30 HE2 0.14 -0.03 -0.04 -0.04 2.99 3.02 4znfA13 LYS 30 HE3 0.10 0.07 0.01 -0.04 2.99 3.13