============================================================================= 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 7.486 1.635 4.462 -99.200 -91.000 PHE 10 1.000 2.785 -1.090 -2.513 -99.200 -91.000 HIS 19 0.900 -1.965 -1.095 -3.109 -99.200 -91.000 HIS 23 0.900 -6.718 -3.174 -1.407 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1znfA6 TYR 1 H 0.30 0.00 0.15 -0.55 8.29 8.19 1znfA6 TYR 1 HA 0.08 -0.08 0.18 -0.75 4.56 3.98 1znfA6 TYR 1 HB2 0.18 0.02 -0.16 -0.04 3.06 3.05 1znfA6 TYR 1 HB3 0.12 -0.04 -0.10 -0.04 2.98 2.92 1znfA6 TYR 1 HD2 0.06 0.12 -0.17 -0.04 7.15 7.11 1znfA6 TYR 1 HE2 0.03 0.06 0.03 -0.04 6.85 6.92 1znfA6 LYS 2 H 0.20 0.22 0.13 -0.55 8.42 8.42 1znfA6 LYS 2 HA 0.32 0.34 0.79 -0.75 4.32 5.01 1znfA6 LYS 2 HB2 0.08 -0.01 -0.09 -0.04 1.87 1.81 1znfA6 LYS 2 HB3 0.06 0.10 -0.25 -0.04 1.79 1.66 1znfA6 LYS 2 HG2 0.04 -0.07 -0.10 -0.04 1.46 1.30 1znfA6 LYS 2 HG3 0.06 -0.02 -0.17 -0.04 1.46 1.29 1znfA6 LYS 2 HD2 0.01 -0.01 -0.10 -0.04 1.69 1.55 1znfA6 LYS 2 HD3 0.02 0.02 -0.13 -0.04 1.68 1.55 1znfA6 LYS 2 HE2 0.00 0.04 -0.15 -0.04 2.99 2.84 1znfA6 LYS 2 HE3 -0.01 -0.02 -0.12 -0.04 2.99 2.80 1znfA6 CYS 3 H 0.26 0.31 0.18 -0.55 8.50 8.71 1znfA6 CYS 3 HA 0.15 0.09 0.71 -0.75 4.58 4.78 1znfA6 CYS 3 HB2 0.35 0.04 0.05 -0.04 2.97 3.38 1znfA6 CYS 3 HB3 0.34 0.24 0.26 -0.04 2.97 3.77 1znfA6 GLY 4 H 0.06 0.20 0.13 -0.55 8.43 8.28 1znfA6 GLY 4 HA2 0.03 0.08 0.27 -0.51 4.01 3.89 1znfA6 GLY 4 HA3 0.02 0.06 0.29 -0.51 4.01 3.87 1znfA6 LEU 5 H -0.02 0.02 -0.27 -0.55 8.37 7.56 1znfA6 LEU 5 HA -0.06 0.12 0.46 -0.75 4.35 4.11 1znfA6 LEU 5 HB2 -0.50 -0.00 -0.01 -0.04 1.64 1.08 1znfA6 LEU 5 HB3 -0.38 0.04 0.05 -0.04 1.64 1.32 1znfA6 LEU 5 HG -0.14 -0.10 0.02 -0.04 1.64 1.38 1znfA6 LEU 5 HD13 -0.35 0.02 0.02 -0.04 0.93 0.58 1znfA6 LEU 5 HD23 -0.09 0.02 -0.03 -0.04 0.89 0.75 1znfA6 CYS 6 H 0.09 0.28 -0.52 -0.55 8.50 7.80 1znfA6 CYS 6 HA 0.06 0.06 0.46 -0.75 4.58 4.40 1znfA6 CYS 6 HB2 0.11 -0.00 0.04 -0.04 2.97 3.08 1znfA6 CYS 6 HB3 0.19 0.17 -0.16 -0.04 2.97 3.14 1znfA6 GLU 7 H 0.03 0.17 0.02 -0.55 8.60 8.28 1znfA6 GLU 7 HA 0.05 0.06 0.36 -0.75 4.29 4.00 1znfA6 GLU 7 HB2 -0.00 -0.00 0.10 -0.04 2.09 2.14 1znfA6 GLU 7 HB3 0.02 0.05 0.04 -0.04 1.99 2.06 1znfA6 GLU 7 HG2 -0.01 -0.01 0.06 -0.04 2.34 2.33 1znfA6 GLU 7 HG3 -0.01 0.01 0.05 -0.04 2.34 2.35 1znfA6 ARG 8 H 0.01 0.65 0.32 -0.55 8.46 8.89 1znfA6 ARG 8 HA -0.22 0.07 0.62 -0.75 4.34 4.06 1znfA6 ARG 8 HB2 -0.25 0.02 0.15 -0.04 1.90 1.77 1znfA6 ARG 8 HB3 -0.77 0.01 -0.05 -0.04 1.80 0.94 1znfA6 ARG 8 HG2 -0.16 0.01 -0.03 -0.04 1.67 1.46 1znfA6 ARG 8 HG3 -0.08 -0.04 -0.17 -0.04 1.67 1.34 1znfA6 ARG 8 HD2 -0.03 0.01 -0.04 -0.04 3.22 3.12 1znfA6 ARG 8 HD3 -0.20 0.02 -0.01 -0.04 3.22 2.99 1znfA6 SER 9 H -0.29 0.13 0.14 -0.55 8.46 7.90 1znfA6 SER 9 HA -0.12 0.20 0.55 -0.75 4.49 4.36 1znfA6 SER 9 HB2 -0.08 0.01 0.01 -0.04 3.95 3.84 1znfA6 SER 9 HB3 -0.10 0.04 0.07 -0.04 3.93 3.90 1znfA6 PHE 10 H 0.02 0.88 0.35 -0.55 8.34 9.04 1znfA6 PHE 10 HA 0.03 0.05 0.71 -0.75 4.62 4.66 1znfA6 PHE 10 HB2 0.12 0.03 0.02 -0.04 3.15 3.28 1znfA6 PHE 10 HB3 0.05 -0.10 0.00 -0.04 3.06 2.96 1znfA6 PHE 10 HD2 0.04 -0.03 -0.15 -0.04 7.28 7.10 1znfA6 PHE 10 HE2 -0.09 -0.01 -0.01 -0.04 7.38 7.23 1znfA6 PHE 10 HZ -0.83 0.02 -0.03 -0.04 7.32 6.44 1znfA6 VAL 11 H 0.12 0.18 0.16 -0.55 8.24 8.15 1znfA6 VAL 11 HA 0.12 0.13 0.41 -0.75 4.13 4.04 1znfA6 VAL 11 HB 0.07 0.03 0.10 -0.04 2.12 2.27 1znfA6 VAL 11 HG13 0.03 0.03 0.05 -0.04 0.97 1.04 1znfA6 VAL 11 HG23 0.07 -0.01 -0.00 -0.04 0.95 0.96 1znfA6 GLU 12 H 0.15 0.07 -0.18 -0.55 8.60 8.09 1znfA6 GLU 12 HA 0.01 0.24 0.80 -0.75 4.29 4.60 1znfA6 GLU 12 HB2 -0.07 -0.07 0.09 -0.04 2.09 2.01 1znfA6 GLU 12 HB3 0.03 0.18 -0.11 -0.04 1.99 2.05 1znfA6 GLU 12 HG2 0.05 0.01 0.02 -0.04 2.34 2.37 1znfA6 GLU 12 HG3 -0.02 -0.35 -0.02 -0.04 2.34 1.91 1znfA6 LYS 13 H -0.67 0.26 0.14 -0.55 8.42 7.59 1znfA6 LYS 13 HA -0.85 0.11 0.37 -0.75 4.32 3.19 1znfA6 LYS 13 HB2 -1.06 0.08 0.14 -0.04 1.87 0.99 1znfA6 LYS 13 HB3 -0.34 -0.00 0.10 -0.04 1.79 1.50 1znfA6 LYS 13 HG2 -0.18 -0.01 -0.11 -0.04 1.46 1.12 1znfA6 LYS 13 HG3 -0.23 0.02 0.05 -0.04 1.46 1.26 1znfA6 LYS 13 HD2 0.03 0.03 0.02 -0.04 1.69 1.73 1znfA6 LYS 13 HD3 -0.08 0.00 -0.01 -0.04 1.68 1.56 1znfA6 LYS 13 HE2 0.02 0.03 -0.00 -0.04 2.99 3.00 1znfA6 LYS 13 HE3 -0.03 -0.00 -0.02 -0.04 2.99 2.89 1znfA6 SER 14 H -0.19 0.10 -0.13 -0.55 8.46 7.68 1znfA6 SER 14 HA -0.11 0.13 0.36 -0.75 4.49 4.12 1znfA6 SER 14 HB2 -0.06 0.10 -0.04 -0.04 3.95 3.91 1znfA6 SER 14 HB3 -0.07 0.08 0.07 -0.04 3.93 3.98 1znfA6 ALA 15 H -0.08 0.05 -0.25 -0.55 8.40 7.57 1znfA6 ALA 15 HA -0.04 0.09 0.35 -0.75 4.34 3.99 1znfA6 ALA 15 HB3 0.10 0.04 0.07 -0.04 1.41 1.57 1znfA6 LEU 16 H -0.20 0.39 -0.19 -0.55 8.37 7.81 1znfA6 LEU 16 HA -1.22 0.04 0.33 -0.75 4.35 2.75 1znfA6 LEU 16 HB2 -0.13 0.01 -0.01 -0.04 1.64 1.47 1znfA6 LEU 16 HB3 -0.17 0.09 0.10 -0.04 1.64 1.61 1znfA6 LEU 16 HG 0.18 -0.04 -0.26 -0.04 1.64 1.48 1znfA6 LEU 16 HD13 0.01 0.01 -0.22 -0.04 0.93 0.69 1znfA6 LEU 16 HD23 -0.27 -0.02 -0.12 -0.04 0.89 0.44 1znfA6 SER 17 H -0.18 0.63 -0.13 -0.55 8.46 8.24 1znfA6 SER 17 HA -0.10 -0.00 0.40 -0.75 4.49 4.04 1znfA6 SER 17 HB2 -0.10 0.08 0.16 -0.04 3.95 4.06 1znfA6 SER 17 HB3 -0.07 -0.03 0.04 -0.04 3.93 3.83 1znfA6 ARG 18 H -0.12 0.58 -0.15 -0.55 8.46 8.22 1znfA6 ARG 18 HA -0.08 0.02 0.44 -0.75 4.34 3.97 1znfA6 ARG 18 HB2 -0.06 0.00 0.10 -0.04 1.90 1.90 1znfA6 ARG 18 HB3 -0.06 0.09 0.11 -0.04 1.80 1.90 1znfA6 ARG 18 HG2 -0.04 -0.01 -0.00 -0.04 1.67 1.57 1znfA6 ARG 18 HG3 -0.04 -0.02 0.04 -0.04 1.67 1.61 1znfA6 ARG 18 HD2 -0.01 0.00 -0.04 -0.04 3.22 3.13 1znfA6 ARG 18 HD3 -0.02 -0.00 -0.02 -0.04 3.22 3.14 1znfA6 HIS 19 H -0.18 0.49 -0.18 -0.55 8.41 7.99 1znfA6 HIS 19 HA -0.11 -0.01 0.39 -0.75 4.63 4.16 1znfA6 HIS 19 HB2 -0.32 -0.04 0.07 -0.04 3.26 2.93 1znfA6 HIS 19 HB3 -0.72 0.10 0.20 -0.04 3.20 2.74 1znfA6 HIS 19 HD2 -0.08 -0.00 -0.06 -0.04 6.97 6.78 1znfA6 HIS 19 HE1 -0.01 0.01 -0.03 -0.04 7.75 7.68 1znfA6 GLN 20 H -0.22 0.46 -0.30 -0.55 8.47 7.86 1znfA6 GLN 20 HA -0.24 -0.02 0.35 -0.75 4.36 3.70 1znfA6 GLN 20 HB2 -0.09 0.20 0.07 -0.04 2.15 2.29 1znfA6 GLN 20 HB3 -0.03 -0.07 0.08 -0.04 2.02 1.95 1znfA6 GLN 20 HG2 -0.08 0.21 0.08 -0.04 2.40 2.57 1znfA6 GLN 20 HG3 -0.02 -0.06 0.05 -0.04 2.39 2.31 1znfA6 GLN 20 HE21 -0.09 -0.00 -0.20 -0.04 6.97 6.63 1znfA6 GLN 20 HE22 0.27 -0.09 -0.04 -0.04 7.69 7.80 1znfA6 ARG 21 H -0.19 0.57 -0.60 -0.55 8.46 7.68 1znfA6 ARG 21 HA -0.09 -0.01 0.38 -0.75 4.34 3.87 1znfA6 ARG 21 HB2 -0.10 0.18 0.13 -0.04 1.90 2.06 1znfA6 ARG 21 HB3 -0.08 -0.05 0.03 -0.04 1.80 1.66 1znfA6 ARG 21 HG2 -0.05 -0.05 0.05 -0.04 1.67 1.58 1znfA6 ARG 21 HG3 -0.05 -0.05 0.06 -0.04 1.67 1.59 1znfA6 ARG 21 HD2 -0.08 -0.07 -0.08 -0.04 3.22 2.95 1znfA6 ARG 21 HD3 -0.08 0.18 0.15 -0.04 3.22 3.43 1znfA6 VAL 22 H -0.37 0.56 -0.25 -0.55 8.24 7.63 1znfA6 VAL 22 HA -0.16 0.06 0.51 -0.75 4.13 3.79 1znfA6 VAL 22 HB -0.19 -0.04 0.10 -0.04 2.12 1.95 1znfA6 VAL 22 HG13 -0.18 0.05 0.07 -0.04 0.97 0.86 1znfA6 VAL 22 HG23 -0.91 -0.01 -0.13 -0.04 0.95 -0.15 1znfA6 HIS 23 H -0.23 0.39 -0.43 -0.55 8.41 7.59 1znfA6 HIS 23 HA -0.03 0.07 0.49 -0.75 4.63 4.41 1znfA6 HIS 23 HB2 -0.01 -0.08 0.08 -0.04 3.26 3.21 1znfA6 HIS 23 HB3 -0.01 0.10 0.07 -0.04 3.20 3.32 1znfA6 HIS 23 HD2 -0.10 -0.02 0.05 -0.04 6.97 6.86 1znfA6 HIS 23 HE1 0.14 0.03 -0.13 -0.04 7.75 7.75 1znfA6 LYS 24 H 0.01 0.20 -0.05 -0.55 8.42 8.03 1znfA6 LYS 24 HA -0.01 0.07 0.40 -0.75 4.32 4.03 1znfA6 LYS 24 HB2 -0.03 0.09 0.09 -0.04 1.87 1.98 1znfA6 LYS 24 HB3 -0.01 -0.01 0.17 -0.04 1.79 1.91 1znfA6 LYS 24 HG2 -0.01 -0.02 0.04 -0.04 1.46 1.43 1znfA6 LYS 24 HG3 -0.03 -0.01 -0.02 -0.04 1.46 1.36 1znfA6 LYS 24 HD2 -0.03 0.02 0.01 -0.04 1.69 1.66 1znfA6 LYS 24 HD3 -0.01 -0.00 0.04 -0.04 1.68 1.66 1znfA6 LYS 24 HE2 -0.01 -0.01 0.00 -0.04 2.99 2.93 1znfA6 LYS 24 HE3 -0.02 -0.01 -0.02 -0.04 2.99 2.90 1znfA6 ASN 25 H 0.03 0.68 0.21 -0.55 8.53 8.90 1znfA6 ASN 25 HA 0.00 0.11 0.28 -0.75 4.76 4.40 1znfA6 ASN 25 HB2 -0.01 -0.02 0.05 -0.04 2.88 2.86 1znfA6 ASN 25 HB3 -0.01 0.03 -0.01 -0.04 2.79 2.75 1znfA6 ASN 25 HD21 0.04 0.60 0.27 -0.04 7.03 7.90 1znfA6 ASN 25 HD22 0.02 -0.13 0.11 -0.04 7.74 7.70