============================================================================= 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 8.379 1.115 3.484 -99.200 -91.000 PHE 10 1.000 2.881 -0.809 -3.369 -99.200 -91.000 HIS 19 0.900 -1.530 -1.179 -2.710 -99.200 -91.000 HIS 23 0.900 -6.153 -3.115 -0.812 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1znfA12 TYR 1 H 0.29 0.00 0.07 -0.55 8.29 8.10 1znfA12 TYR 1 HA 0.05 -0.10 0.20 -0.75 4.56 3.95 1znfA12 TYR 1 HB2 0.16 -0.02 -0.09 -0.04 3.06 3.07 1znfA12 TYR 1 HB3 0.11 0.02 -0.14 -0.04 2.98 2.92 1znfA12 TYR 1 HD2 0.05 0.17 -0.22 -0.04 7.15 7.11 1znfA12 TYR 1 HE2 0.03 0.09 0.03 -0.04 6.85 6.95 1znfA12 LYS 2 H 0.09 0.11 0.08 -0.55 8.42 8.15 1znfA12 LYS 2 HA 0.10 0.10 0.64 -0.75 4.32 4.41 1znfA12 LYS 2 HB2 0.04 -0.03 0.06 -0.04 1.87 1.91 1znfA12 LYS 2 HB3 0.03 0.01 0.03 -0.04 1.79 1.82 1znfA12 LYS 2 HG2 0.06 0.05 -0.29 -0.04 1.46 1.24 1znfA12 LYS 2 HG3 0.03 0.03 -0.05 -0.04 1.46 1.42 1znfA12 LYS 2 HD2 0.01 -0.01 0.05 -0.04 1.69 1.70 1znfA12 LYS 2 HD3 0.07 -0.04 0.09 -0.04 1.68 1.76 1znfA12 LYS 2 HE2 0.01 -0.01 -0.00 -0.04 2.99 2.95 1znfA12 LYS 2 HE3 0.03 0.04 -0.05 -0.04 2.99 2.97 1znfA12 CYS 3 H 0.12 0.01 0.18 -0.55 8.50 8.27 1znfA12 CYS 3 HA 0.17 0.16 0.55 -0.75 4.58 4.71 1znfA12 CYS 3 HB2 0.27 0.07 -0.00 -0.04 2.97 3.26 1znfA12 CYS 3 HB3 0.19 -0.04 -0.13 -0.04 2.97 2.95 1znfA12 GLY 4 H 0.08 0.59 0.19 -0.55 8.43 8.75 1znfA12 GLY 4 HA2 0.03 0.02 0.35 -0.51 4.01 3.89 1znfA12 GLY 4 HA3 0.03 0.19 0.76 -0.51 4.01 4.48 1znfA12 LEU 5 H -0.01 0.16 -0.22 -0.55 8.37 7.75 1znfA12 LEU 5 HA -0.10 0.13 0.53 -0.75 4.35 4.16 1znfA12 LEU 5 HB2 -0.58 -0.04 -0.00 -0.04 1.64 0.97 1znfA12 LEU 5 HB3 -0.55 0.04 0.07 -0.04 1.64 1.16 1znfA12 LEU 5 HG -0.10 -0.02 -0.02 -0.04 1.64 1.46 1znfA12 LEU 5 HD13 -0.15 0.01 -0.03 -0.04 0.93 0.72 1znfA12 LEU 5 HD23 -0.09 0.02 -0.01 -0.04 0.89 0.76 1znfA12 CYS 6 H 0.06 0.09 -0.17 -0.55 8.50 7.93 1znfA12 CYS 6 HA 0.05 0.19 0.30 -0.75 4.58 4.37 1znfA12 CYS 6 HB2 0.14 0.00 0.12 -0.04 2.97 3.19 1znfA12 CYS 6 HB3 0.22 0.18 -0.14 -0.04 2.97 3.19 1znfA12 GLU 7 H 0.06 0.26 0.02 -0.55 8.60 8.40 1znfA12 GLU 7 HA 0.05 -0.16 0.73 -0.75 4.29 4.15 1znfA12 GLU 7 HB2 0.00 0.03 -0.02 -0.04 2.09 2.06 1znfA12 GLU 7 HB3 0.03 0.07 0.01 -0.04 1.99 2.05 1znfA12 GLU 7 HG2 0.01 0.06 -0.09 -0.04 2.34 2.28 1znfA12 GLU 7 HG3 0.02 -0.02 -0.40 -0.04 2.34 1.90 1znfA12 ARG 8 H -0.03 0.23 0.18 -0.55 8.46 8.29 1znfA12 ARG 8 HA -0.18 0.14 0.63 -0.75 4.34 4.18 1znfA12 ARG 8 HB2 -0.68 -0.02 0.02 -0.04 1.90 1.18 1znfA12 ARG 8 HB3 -0.56 0.05 -0.01 -0.04 1.80 1.23 1znfA12 ARG 8 HG2 -0.15 0.04 -0.03 -0.04 1.67 1.49 1znfA12 ARG 8 HG3 -0.11 0.17 -0.02 -0.04 1.67 1.67 1znfA12 ARG 8 HD2 -0.01 -0.27 -0.34 -0.04 3.22 2.56 1znfA12 ARG 8 HD3 -0.04 0.05 -0.09 -0.04 3.22 3.09 1znfA12 SER 9 H -0.20 0.16 0.03 -0.55 8.46 7.91 1znfA12 SER 9 HA -0.04 0.14 0.33 -0.75 4.49 4.16 1znfA12 SER 9 HB2 -0.09 -0.01 0.16 -0.04 3.95 3.96 1znfA12 SER 9 HB3 -0.04 0.06 0.00 -0.04 3.93 3.91 1znfA12 PHE 10 H 0.09 0.78 0.33 -0.55 8.34 8.99 1znfA12 PHE 10 HA 0.02 0.03 0.49 -0.75 4.62 4.40 1znfA12 PHE 10 HB2 0.06 0.11 0.08 -0.04 3.15 3.36 1znfA12 PHE 10 HB3 0.00 -0.15 0.00 -0.04 3.06 2.87 1znfA12 PHE 10 HD2 -0.04 0.06 0.01 -0.04 7.28 7.27 1znfA12 PHE 10 HE2 -0.39 -0.04 -0.04 -0.04 7.38 6.87 1znfA12 PHE 10 HZ -0.36 0.01 -0.05 -0.04 7.32 6.88 1znfA12 VAL 11 H 0.16 0.12 0.18 -0.55 8.24 8.15 1znfA12 VAL 11 HA 0.15 0.15 0.44 -0.75 4.13 4.11 1znfA12 VAL 11 HB 0.08 0.03 0.09 -0.04 2.12 2.28 1znfA12 VAL 11 HG13 0.04 0.03 0.06 -0.04 0.97 1.06 1znfA12 VAL 11 HG23 0.07 -0.01 0.02 -0.04 0.95 0.99 1znfA12 GLU 12 H 0.09 0.07 -0.05 -0.55 8.60 8.16 1znfA12 GLU 12 HA -0.11 0.25 0.78 -0.75 4.29 4.46 1znfA12 GLU 12 HB2 -0.08 -0.03 0.11 -0.04 2.09 2.05 1znfA12 GLU 12 HB3 0.02 0.18 -0.13 -0.04 1.99 2.02 1znfA12 GLU 12 HG2 0.01 0.00 0.04 -0.04 2.34 2.35 1znfA12 GLU 12 HG3 -0.07 -0.35 -0.04 -0.04 2.34 1.84 1znfA12 LYS 13 H -0.71 0.26 0.15 -0.55 8.42 7.57 1znfA12 LYS 13 HA -0.72 0.12 0.37 -0.75 4.32 3.35 1znfA12 LYS 13 HB2 -0.46 0.08 0.13 -0.04 1.87 1.58 1znfA12 LYS 13 HB3 -0.23 -0.01 0.12 -0.04 1.79 1.64 1znfA12 LYS 13 HG2 -0.05 0.06 0.00 -0.04 1.46 1.43 1znfA12 LYS 13 HG3 -0.12 -0.01 -0.15 -0.04 1.46 1.14 1znfA12 LYS 13 HD2 -0.12 -0.08 0.08 -0.04 1.69 1.53 1znfA12 LYS 13 HD3 0.04 0.05 0.03 -0.04 1.68 1.75 1znfA12 LYS 13 HE2 -0.03 -0.03 -0.01 -0.04 2.99 2.88 1znfA12 LYS 13 HE3 0.02 0.06 -0.01 -0.04 2.99 3.03 1znfA12 SER 14 H -0.18 0.10 -0.20 -0.55 8.46 7.64 1znfA12 SER 14 HA -0.10 0.12 0.38 -0.75 4.49 4.14 1znfA12 SER 14 HB2 -0.06 0.04 -0.01 -0.04 3.95 3.88 1znfA12 SER 14 HB3 -0.06 0.09 0.06 -0.04 3.93 3.99 1znfA12 ALA 15 H -0.11 0.10 -0.24 -0.55 8.40 7.61 1znfA12 ALA 15 HA -0.11 0.08 0.38 -0.75 4.34 3.94 1znfA12 ALA 15 HB3 0.05 0.03 0.10 -0.04 1.41 1.54 1znfA12 LEU 16 H -0.23 0.32 -0.22 -0.55 8.37 7.69 1znfA12 LEU 16 HA -0.60 0.04 0.37 -0.75 4.35 3.41 1znfA12 LEU 16 HB2 -0.11 -0.00 0.02 -0.04 1.64 1.51 1znfA12 LEU 16 HB3 -0.14 0.11 0.13 -0.04 1.64 1.69 1znfA12 LEU 16 HG 0.14 -0.00 -0.13 -0.04 1.64 1.61 1znfA12 LEU 16 HD13 0.06 0.02 -0.13 -0.04 0.93 0.84 1znfA12 LEU 16 HD23 0.23 0.00 -0.31 -0.04 0.89 0.76 1znfA12 SER 17 H -0.15 0.63 -0.07 -0.55 8.46 8.33 1znfA12 SER 17 HA -0.06 0.04 0.41 -0.75 4.49 4.13 1znfA12 SER 17 HB2 -0.08 0.06 0.20 -0.04 3.95 4.08 1znfA12 SER 17 HB3 -0.06 -0.02 0.05 -0.04 3.93 3.87 1znfA12 ARG 18 H -0.12 0.62 -0.03 -0.55 8.46 8.38 1znfA12 ARG 18 HA -0.09 0.02 0.39 -0.75 4.34 3.91 1znfA12 ARG 18 HB2 -0.08 0.00 0.12 -0.04 1.90 1.91 1znfA12 ARG 18 HB3 -0.11 0.05 0.17 -0.04 1.80 1.87 1znfA12 ARG 18 HG2 -0.06 -0.01 0.04 -0.04 1.67 1.59 1znfA12 ARG 18 HG3 -0.05 -0.04 -0.00 -0.04 1.67 1.54 1znfA12 ARG 18 HD2 -0.08 -0.03 -0.32 -0.04 3.22 2.76 1znfA12 ARG 18 HD3 -0.03 -0.02 -0.08 -0.04 3.22 3.05 1znfA12 HIS 19 H -0.22 0.56 -0.27 -0.55 8.41 7.94 1znfA12 HIS 19 HA -0.19 -0.03 0.39 -0.75 4.63 4.04 1znfA12 HIS 19 HB2 -0.80 -0.03 0.11 -0.04 3.26 2.50 1znfA12 HIS 19 HB3 -0.71 0.12 0.21 -0.04 3.20 2.78 1znfA12 HIS 19 HD2 -0.01 0.08 -0.12 -0.04 6.97 6.88 1znfA12 HIS 19 HE1 0.09 0.01 -0.05 -0.04 7.75 7.76 1znfA12 GLN 20 H -0.14 0.53 -0.37 -0.55 8.47 7.94 1znfA12 GLN 20 HA -0.09 -0.04 0.43 -0.75 4.36 3.90 1znfA12 GLN 20 HB2 -0.05 0.14 0.11 -0.04 2.15 2.30 1znfA12 GLN 20 HB3 0.01 -0.10 0.09 -0.04 2.02 1.98 1znfA12 GLN 20 HG2 -0.03 0.22 0.19 -0.04 2.40 2.74 1znfA12 GLN 20 HG3 0.01 -0.06 0.06 -0.04 2.39 2.35 1znfA12 GLN 20 HE21 0.11 0.49 0.03 -0.04 6.97 7.56 1znfA12 GLN 20 HE22 0.29 -0.16 -0.06 -0.04 7.69 7.72 1znfA12 ARG 21 H -0.17 0.63 -0.28 -0.55 8.46 8.09 1znfA12 ARG 21 HA -0.09 0.01 0.36 -0.75 4.34 3.87 1znfA12 ARG 21 HB2 -0.09 0.05 0.18 -0.04 1.90 2.00 1znfA12 ARG 21 HB3 -0.12 0.01 0.05 -0.04 1.80 1.70 1znfA12 ARG 21 HG2 -0.07 0.00 0.02 -0.04 1.67 1.58 1znfA12 ARG 21 HG3 -0.06 -0.01 0.09 -0.04 1.67 1.66 1znfA12 ARG 21 HD2 -0.04 -0.02 0.01 -0.04 3.22 3.13 1znfA12 ARG 21 HD3 -0.05 -0.01 0.04 -0.04 3.22 3.15 1znfA12 VAL 22 H -0.39 0.45 -0.48 -0.55 8.24 7.28 1znfA12 VAL 22 HA -0.21 0.00 0.37 -0.75 4.13 3.53 1znfA12 VAL 22 HB -1.11 0.10 0.11 -0.04 2.12 1.18 1znfA12 VAL 22 HG13 -0.46 -0.03 -0.09 -0.04 0.97 0.36 1znfA12 VAL 22 HG23 -0.31 -0.05 0.07 -0.04 0.95 0.62 1znfA12 HIS 23 H -0.24 0.50 -0.10 -0.55 8.41 8.03 1znfA12 HIS 23 HA -0.03 0.15 0.76 -0.75 4.63 4.75 1znfA12 HIS 23 HB2 -0.04 -0.00 -0.08 -0.04 3.26 3.11 1znfA12 HIS 23 HB3 -0.01 -0.01 0.10 -0.04 3.20 3.23 1znfA12 HIS 23 HD2 -0.10 0.03 -0.00 -0.04 6.97 6.86 1znfA12 HIS 23 HE1 0.13 -0.02 -0.17 -0.04 7.75 7.65 1znfA12 LYS 24 H -0.02 0.46 0.02 -0.55 8.42 8.33 1znfA12 LYS 24 HA 0.02 0.02 0.30 -0.75 4.32 3.91 1znfA12 LYS 24 HB2 -0.02 0.01 -0.13 -0.04 1.87 1.69 1znfA12 LYS 24 HB3 -0.03 0.01 0.08 -0.04 1.79 1.81 1znfA12 LYS 24 HG2 -0.01 -0.02 -0.02 -0.04 1.46 1.36 1znfA12 LYS 24 HG3 -0.00 -0.00 -0.02 -0.04 1.46 1.39 1znfA12 LYS 24 HD2 -0.02 -0.02 -0.02 -0.04 1.69 1.59 1znfA12 LYS 24 HD3 -0.02 -0.01 -0.05 -0.04 1.68 1.56 1znfA12 LYS 24 HE2 -0.03 -0.02 -0.02 -0.04 2.99 2.88 1znfA12 LYS 24 HE3 -0.04 0.00 -0.05 -0.04 2.99 2.86 1znfA12 ASN 25 H 0.02 0.64 0.37 -0.55 8.53 9.01 1znfA12 ASN 25 HA 0.00 0.10 0.24 -0.75 4.76 4.35 1znfA12 ASN 25 HB2 0.01 0.02 0.13 -0.04 2.88 3.00 1znfA12 ASN 25 HB3 0.01 -0.04 0.07 -0.04 2.79 2.79 1znfA12 ASN 25 HD21 0.04 0.53 0.09 -0.04 7.03 7.65 1znfA12 ASN 25 HD22 0.03 -0.04 -0.00 -0.04 7.74 7.69