============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. TYR 1 0.840 8.116 1.514 4.254 -99.200 -91.000 PHE 10 1.000 2.925 -1.001 -2.581 -99.200 -91.000 HIS 19 0.900 -1.879 -0.892 -3.240 -99.200 -91.000 HIS 23 0.900 -6.473 -3.048 -1.521 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1znfA31 TYR 1 H 0.30 0.00 0.17 -0.55 8.29 8.21 1znfA31 TYR 1 HA 0.07 -0.07 0.18 -0.75 4.56 3.98 1znfA31 TYR 1 HB2 0.17 0.02 -0.17 -0.04 3.06 3.04 1znfA31 TYR 1 HB3 0.11 -0.04 -0.06 -0.04 2.98 2.94 1znfA31 TYR 1 HD2 0.05 0.13 -0.13 -0.04 7.15 7.16 1znfA31 TYR 1 HE2 0.03 0.06 0.06 -0.04 6.85 6.96 1znfA31 LYS 2 H 0.21 0.21 0.11 -0.55 8.42 8.40 1znfA31 LYS 2 HA 0.29 0.39 0.78 -0.75 4.32 5.02 1znfA31 LYS 2 HB2 0.09 -0.01 -0.12 -0.04 1.87 1.79 1znfA31 LYS 2 HB3 0.06 0.09 -0.20 -0.04 1.79 1.70 1znfA31 LYS 2 HG2 0.08 -0.05 -0.11 -0.04 1.46 1.33 1znfA31 LYS 2 HG3 0.04 0.05 -0.13 -0.04 1.46 1.38 1znfA31 LYS 2 HD2 0.03 -0.14 -0.09 -0.04 1.69 1.45 1znfA31 LYS 2 HD3 0.01 0.02 -0.06 -0.04 1.68 1.61 1znfA31 LYS 2 HE2 -0.00 0.03 -0.10 -0.04 2.99 2.88 1znfA31 LYS 2 HE3 0.01 0.06 -0.22 -0.04 2.99 2.79 1znfA31 CYS 3 H 0.30 0.42 0.10 -0.55 8.50 8.77 1znfA31 CYS 3 HA 0.18 0.13 0.58 -0.75 4.58 4.71 1znfA31 CYS 3 HB2 0.45 0.15 0.04 -0.04 2.97 3.57 1znfA31 CYS 3 HB3 0.30 -0.19 0.14 -0.04 2.97 3.18 1znfA31 GLY 4 H 0.08 0.27 0.21 -0.55 8.43 8.45 1znfA31 GLY 4 HA2 0.04 0.08 0.31 -0.51 4.01 3.94 1znfA31 GLY 4 HA3 0.03 0.08 0.33 -0.51 4.01 3.94 1znfA31 LEU 5 H 0.03 -0.03 -0.50 -0.55 8.37 7.32 1znfA31 LEU 5 HA -0.07 0.18 0.66 -0.75 4.35 4.36 1znfA31 LEU 5 HB2 -0.36 -0.02 -0.03 -0.04 1.64 1.18 1znfA31 LEU 5 HB3 -0.38 0.04 0.06 -0.04 1.64 1.32 1znfA31 LEU 5 HG -0.04 -0.13 -0.06 -0.04 1.64 1.37 1znfA31 LEU 5 HD13 -0.07 0.03 -0.01 -0.04 0.93 0.85 1znfA31 LEU 5 HD23 -0.06 0.02 -0.06 -0.04 0.89 0.75 1znfA31 CYS 6 H 0.07 0.22 -0.06 -0.55 8.50 8.18 1znfA31 CYS 6 HA 0.03 0.17 0.48 -0.75 4.58 4.51 1znfA31 CYS 6 HB2 0.12 0.03 0.16 -0.04 2.97 3.23 1znfA31 CYS 6 HB3 0.05 0.10 -0.29 -0.04 2.97 2.79 1znfA31 GLU 7 H 0.07 0.47 0.17 -0.55 8.60 8.76 1znfA31 GLU 7 HA 0.08 -0.04 0.26 -0.75 4.29 3.83 1znfA31 GLU 7 HB2 0.02 0.06 -0.11 -0.04 2.09 2.02 1znfA31 GLU 7 HB3 0.02 -0.02 0.11 -0.04 1.99 2.06 1znfA31 GLU 7 HG2 0.02 0.00 -0.05 -0.04 2.34 2.26 1znfA31 GLU 7 HG3 0.04 -0.00 -0.06 -0.04 2.34 2.27 1znfA31 ARG 8 H 0.12 -0.04 -0.34 -0.55 8.46 7.64 1znfA31 ARG 8 HA -0.13 0.13 0.67 -0.75 4.34 4.25 1znfA31 ARG 8 HB2 0.02 -0.11 0.04 -0.04 1.90 1.81 1znfA31 ARG 8 HB3 -0.47 0.06 -0.01 -0.04 1.80 1.34 1znfA31 ARG 8 HG2 -0.08 0.02 0.05 -0.04 1.67 1.61 1znfA31 ARG 8 HG3 0.02 0.16 -0.00 -0.04 1.67 1.80 1znfA31 ARG 8 HD2 -0.16 -0.04 -0.02 -0.04 3.22 2.96 1znfA31 ARG 8 HD3 -0.11 -0.00 -0.00 -0.04 3.22 3.07 1znfA31 SER 9 H -0.31 0.13 0.19 -0.55 8.46 7.93 1znfA31 SER 9 HA -0.13 0.23 0.67 -0.75 4.49 4.50 1znfA31 SER 9 HB2 -0.19 -0.05 0.11 -0.04 3.95 3.78 1znfA31 SER 9 HB3 -0.10 0.03 0.00 -0.04 3.93 3.82 1znfA31 PHE 10 H 0.06 0.86 0.25 -0.55 8.34 8.96 1znfA31 PHE 10 HA 0.03 0.09 0.80 -0.75 4.62 4.79 1znfA31 PHE 10 HB2 0.11 -0.02 -0.09 -0.04 3.15 3.11 1znfA31 PHE 10 HB3 0.04 -0.05 -0.05 -0.04 3.06 2.96 1znfA31 PHE 10 HD2 0.03 -0.04 -0.24 -0.04 7.28 7.00 1znfA31 PHE 10 HE2 -0.09 -0.04 -0.11 -0.04 7.38 7.10 1znfA31 PHE 10 HZ -0.87 0.01 -0.10 -0.04 7.32 6.31 1znfA31 VAL 11 H 0.09 0.18 0.11 -0.55 8.24 8.07 1znfA31 VAL 11 HA 0.10 0.11 0.38 -0.75 4.13 3.96 1znfA31 VAL 11 HB 0.04 0.04 0.14 -0.04 2.12 2.30 1znfA31 VAL 11 HG13 0.07 -0.02 -0.01 -0.04 0.97 0.97 1znfA31 VAL 11 HG23 0.05 0.01 0.04 -0.04 0.95 1.01 1znfA31 GLU 12 H 0.15 0.10 -0.16 -0.55 8.60 8.14 1znfA31 GLU 12 HA 0.16 0.23 0.68 -0.75 4.29 4.60 1znfA31 GLU 12 HB2 -0.02 -0.03 0.12 -0.04 2.09 2.12 1znfA31 GLU 12 HB3 0.07 0.17 -0.16 -0.04 1.99 2.04 1znfA31 GLU 12 HG2 0.01 0.11 -0.04 -0.04 2.34 2.38 1znfA31 GLU 12 HG3 0.04 -0.03 -0.03 -0.04 2.34 2.27 1znfA31 LYS 13 H -0.72 0.24 0.13 -0.55 8.42 7.51 1znfA31 LYS 13 HA -0.76 0.08 0.33 -0.75 4.32 3.22 1znfA31 LYS 13 HB2 -0.34 0.06 0.03 -0.04 1.87 1.57 1znfA31 LYS 13 HB3 -1.01 0.08 0.14 -0.04 1.79 0.95 1znfA31 LYS 13 HG2 -0.25 -0.07 0.14 -0.04 1.46 1.25 1znfA31 LYS 13 HG3 -0.18 0.01 0.03 -0.04 1.46 1.28 1znfA31 LYS 13 HD2 -0.08 0.04 0.06 -0.04 1.69 1.67 1znfA31 LYS 13 HD3 -0.07 0.03 0.04 -0.04 1.68 1.64 1znfA31 LYS 13 HE2 -0.02 0.05 0.01 -0.04 2.99 2.98 1znfA31 LYS 13 HE3 -0.08 -0.01 -0.02 -0.04 2.99 2.85 1znfA31 SER 14 H -0.16 0.14 -0.08 -0.55 8.46 7.81 1znfA31 SER 14 HA -0.10 0.09 0.32 -0.75 4.49 4.04 1znfA31 SER 14 HB2 -0.05 -0.00 0.03 -0.04 3.95 3.89 1znfA31 SER 14 HB3 -0.05 0.08 0.03 -0.04 3.93 3.95 1znfA31 ALA 15 H -0.06 0.11 -0.26 -0.55 8.40 7.64 1znfA31 ALA 15 HA -0.02 0.08 0.38 -0.75 4.34 4.02 1znfA31 ALA 15 HB3 0.13 0.03 0.06 -0.04 1.41 1.59 1znfA31 LEU 16 H -0.19 0.28 -0.20 -0.55 8.37 7.72 1znfA31 LEU 16 HA -1.22 0.05 0.35 -0.75 4.35 2.77 1znfA31 LEU 16 HB2 -0.15 -0.01 -0.05 -0.04 1.64 1.38 1znfA31 LEU 16 HB3 -0.17 0.11 0.11 -0.04 1.64 1.64 1znfA31 LEU 16 HG 0.14 -0.04 -0.30 -0.04 1.64 1.40 1znfA31 LEU 16 HD13 -0.00 0.01 -0.21 -0.04 0.93 0.69 1znfA31 LEU 16 HD23 -0.37 -0.02 -0.14 -0.04 0.89 0.31 1znfA31 SER 17 H -0.17 0.62 -0.01 -0.55 8.46 8.36 1znfA31 SER 17 HA -0.10 0.02 0.39 -0.75 4.49 4.05 1znfA31 SER 17 HB2 -0.09 0.06 0.11 -0.04 3.95 3.99 1znfA31 SER 17 HB3 -0.07 0.01 0.03 -0.04 3.93 3.85 1znfA31 ARG 18 H -0.11 0.63 -0.16 -0.55 8.46 8.27 1znfA31 ARG 18 HA -0.07 0.02 0.40 -0.75 4.34 3.93 1znfA31 ARG 18 HB2 -0.06 0.11 0.18 -0.04 1.90 2.08 1znfA31 ARG 18 HB3 -0.04 -0.04 -0.00 -0.04 1.80 1.68 1znfA31 ARG 18 HG2 -0.05 -0.01 0.03 -0.04 1.67 1.60 1znfA31 ARG 18 HG3 -0.03 -0.08 -0.04 -0.04 1.67 1.47 1znfA31 ARG 18 HD2 -0.04 0.02 0.03 -0.04 3.22 3.18 1znfA31 ARG 18 HD3 -0.03 -0.03 -0.01 -0.04 3.22 3.11 1znfA31 HIS 19 H -0.16 0.43 -0.24 -0.55 8.41 7.89 1znfA31 HIS 19 HA -0.11 -0.02 0.45 -0.75 4.63 4.19 1znfA31 HIS 19 HB2 -0.30 -0.02 0.09 -0.04 3.26 3.00 1znfA31 HIS 19 HB3 -0.67 0.07 0.21 -0.04 3.20 2.77 1znfA31 HIS 19 HD2 -0.10 -0.03 -0.10 -0.04 6.97 6.70 1znfA31 HIS 19 HE1 -0.00 0.00 -0.03 -0.04 7.75 7.67 1znfA31 GLN 20 H -0.19 0.46 -0.24 -0.55 8.47 7.95 1znfA31 GLN 20 HA -0.24 0.09 0.52 -0.75 4.36 3.98 1znfA31 GLN 20 HB2 -0.08 0.14 0.14 -0.04 2.15 2.31 1znfA31 GLN 20 HB3 -0.04 -0.07 0.19 -0.04 2.02 2.05 1znfA31 GLN 20 HG2 -0.08 0.17 0.04 -0.04 2.40 2.49 1znfA31 GLN 20 HG3 -0.02 -0.08 0.03 -0.04 2.39 2.28 1znfA31 GLN 20 HE21 0.11 -0.13 -0.01 -0.04 6.97 6.90 1znfA31 GLN 20 HE22 0.04 0.03 0.02 -0.04 7.69 7.74 1znfA31 ARG 21 H -0.18 0.48 -0.66 -0.55 8.46 7.54 1znfA31 ARG 21 HA -0.09 0.02 0.60 -0.75 4.34 4.12 1znfA31 ARG 21 HB2 -0.10 0.08 0.14 -0.04 1.90 1.97 1znfA31 ARG 21 HB3 -0.07 -0.09 0.06 -0.04 1.80 1.66 1znfA31 ARG 21 HG2 -0.06 -0.05 0.04 -0.04 1.67 1.56 1znfA31 ARG 21 HG3 -0.08 0.11 0.10 -0.04 1.67 1.76 1znfA31 ARG 21 HD2 -0.05 0.01 0.06 -0.04 3.22 3.19 1znfA31 ARG 21 HD3 -0.04 -0.04 0.03 -0.04 3.22 3.12 1znfA31 VAL 22 H -0.35 0.55 0.01 -0.55 8.24 7.91 1znfA31 VAL 22 HA -0.18 0.10 0.67 -0.75 4.13 3.97 1znfA31 VAL 22 HB -0.20 -0.03 0.10 -0.04 2.12 1.95 1znfA31 VAL 22 HG13 -0.24 0.02 0.10 -0.04 0.97 0.81 1znfA31 VAL 22 HG23 -0.83 -0.02 -0.09 -0.04 0.95 -0.04 1znfA31 HIS 23 H -0.11 0.12 0.05 -0.55 8.41 7.92 1znfA31 HIS 23 HA -0.02 -0.01 0.35 -0.75 4.63 4.21 1znfA31 HIS 23 HB2 -0.05 0.04 0.25 -0.04 3.26 3.46 1znfA31 HIS 23 HB3 -0.01 -0.02 0.05 -0.04 3.20 3.17 1znfA31 HIS 23 HD2 -0.11 0.04 -0.06 -0.04 6.97 6.80 1znfA31 HIS 23 HE1 0.14 0.01 -0.10 -0.04 7.75 7.75 1znfA31 LYS 24 H 0.03 0.72 -0.21 -0.55 8.42 8.40 1znfA31 LYS 24 HA 0.00 0.06 0.29 -0.75 4.32 3.92 1znfA31 LYS 24 HB2 -0.02 -0.12 0.15 -0.04 1.87 1.84 1znfA31 LYS 24 HB3 -0.04 0.25 0.03 -0.04 1.79 1.99 1znfA31 LYS 24 HG2 -0.02 -0.07 -0.56 -0.04 1.46 0.76 1znfA31 LYS 24 HG3 -0.01 -0.01 -0.04 -0.04 1.46 1.36 1znfA31 LYS 24 HD2 -0.02 -0.09 0.03 -0.04 1.69 1.57 1znfA31 LYS 24 HD3 -0.04 0.16 0.05 -0.04 1.68 1.81 1znfA31 LYS 24 HE2 -0.02 -0.06 0.00 -0.04 2.99 2.87 1znfA31 LYS 24 HE3 -0.02 -0.01 -0.03 -0.04 2.99 2.88 1znfA31 ASN 25 H 0.04 0.22 -0.36 -0.55 8.53 7.89 1znfA31 ASN 25 HA 0.01 0.10 0.31 -0.75 4.76 4.42 1znfA31 ASN 25 HB2 0.02 0.24 -0.32 -0.04 2.88 2.78 1znfA31 ASN 25 HB3 0.02 -0.05 -0.06 -0.04 2.79 2.66 1znfA31 ASN 25 HD21 0.00 0.12 0.06 -0.04 7.03 7.18 1znfA31 ASN 25 HD22 0.00 -0.06 0.04 -0.04 7.74 7.68