============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. HIS 9 0.900 12.257 -0.329 11.548 -99.200 -91.000 HIS 14 0.900 2.044 3.851 8.527 -99.200 -91.000 TRP 23 1.040 -2.115 4.239 0.969 -99.200 -91.000 TRP6 23 1.020 -3.657 4.346 2.754 -99.200 -91.000 HIS 32 0.900 -15.840 -7.603 1.624 -99.200 -91.000 PHE 34 1.000 -15.001 -4.674 -3.632 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zwaA6 SER 1 HA -0.00 -0.07 0.18 -0.75 4.49 3.84 1zwaA6 SER 1 HB2 -0.00 0.01 -0.05 -0.04 3.95 3.87 1zwaA6 SER 1 HB3 -0.00 -0.03 0.03 -0.04 3.93 3.89 1zwaA6 VAL 2 H -0.00 0.06 0.08 -0.55 8.24 7.83 1zwaA6 VAL 2 HA -0.00 0.01 0.41 -0.75 4.13 3.79 1zwaA6 VAL 2 HB 0.00 0.04 0.12 -0.04 2.12 2.24 1zwaA6 VAL 2 HG13 0.00 0.01 0.10 -0.04 0.97 1.04 1zwaA6 VAL 2 HG23 0.00 -0.03 -0.06 -0.04 0.95 0.82 1zwaA6 SER 3 H -0.00 0.15 0.09 -0.55 8.46 8.15 1zwaA6 SER 3 HA -0.01 -0.05 0.55 -0.75 4.49 4.22 1zwaA6 SER 3 HB2 -0.01 0.18 -0.04 -0.04 3.95 4.05 1zwaA6 SER 3 HB3 -0.01 -0.06 0.10 -0.04 3.93 3.91 1zwaA6 GLU 4 H -0.01 -0.04 0.13 -0.55 8.60 8.14 1zwaA6 GLU 4 HA -0.02 0.14 0.54 -0.75 4.29 4.19 1zwaA6 GLU 4 HB2 -0.01 0.04 0.09 -0.04 2.09 2.17 1zwaA6 GLU 4 HB3 -0.01 0.22 -0.08 -0.04 1.99 2.08 1zwaA6 GLU 4 HG2 0.00 0.02 -0.05 -0.04 2.34 2.27 1zwaA6 GLU 4 HG3 -0.00 0.10 -0.04 -0.04 2.34 2.36 1zwaA6 ILE 5 H 0.00 0.13 0.17 -0.55 8.25 8.00 1zwaA6 ILE 5 HA 0.02 0.16 0.46 -0.75 4.18 4.06 1zwaA6 ILE 5 HB 0.02 0.04 0.13 -0.04 1.89 2.03 1zwaA6 ILE 5 HG12 0.04 0.03 0.06 -0.04 1.49 1.58 1zwaA6 ILE 5 HG13 0.03 0.05 0.01 -0.04 1.21 1.26 1zwaA6 ILE 5 HG23 0.05 0.00 0.00 -0.04 0.93 0.94 1zwaA6 ILE 5 HD13 0.13 0.01 -0.16 -0.04 0.88 0.82 1zwaA6 GLN 6 H 0.01 -0.02 -0.09 -0.55 8.47 7.82 1zwaA6 GLN 6 HA -0.06 0.15 0.38 -0.75 4.36 4.07 1zwaA6 GLN 6 HB2 0.04 0.06 0.08 -0.04 2.15 2.29 1zwaA6 GLN 6 HB3 -0.04 -0.09 0.08 -0.04 2.02 1.93 1zwaA6 GLN 6 HG2 -0.16 0.01 -0.05 -0.04 2.40 2.15 1zwaA6 GLN 6 HG3 0.02 0.06 -0.02 -0.04 2.39 2.40 1zwaA6 GLN 6 HE21 -0.19 -0.03 -0.36 -0.04 6.97 6.35 1zwaA6 GLN 6 HE22 -0.09 0.02 -0.14 -0.04 7.69 7.44 1zwaA6 LEU 7 H -0.10 0.01 -0.28 -0.55 8.37 7.46 1zwaA6 LEU 7 HA -0.16 0.07 0.39 -0.75 4.35 3.90 1zwaA6 LEU 7 HB2 -0.06 0.08 0.08 -0.04 1.64 1.71 1zwaA6 LEU 7 HB3 -0.06 0.01 0.01 -0.04 1.64 1.56 1zwaA6 LEU 7 HG -0.07 -0.04 -0.03 -0.04 1.64 1.46 1zwaA6 LEU 7 HD13 -0.04 -0.02 -0.14 -0.04 0.93 0.70 1zwaA6 LEU 7 HD23 -0.04 0.02 -0.01 -0.04 0.89 0.83 1zwaA6 MET 8 H -0.07 0.52 -0.16 -0.55 8.47 8.21 1zwaA6 MET 8 HA -0.04 -0.06 0.36 -0.75 4.52 4.02 1zwaA6 MET 8 HB2 -0.02 0.13 0.16 -0.04 2.15 2.39 1zwaA6 MET 8 HB3 0.00 0.08 0.07 -0.04 2.03 2.14 1zwaA6 MET 8 HG2 -0.01 0.09 0.02 -0.04 2.63 2.69 1zwaA6 MET 8 HG3 -0.01 -0.08 0.08 -0.04 2.56 2.50 1zwaA6 MET 8 HE3 -0.00 0.01 0.01 -0.04 2.10 2.08 1zwaA6 HIS 9 H -0.10 0.52 -0.24 -0.55 8.41 8.04 1zwaA6 HIS 9 HA -0.05 0.19 0.33 -0.75 4.63 4.34 1zwaA6 HIS 9 HB2 -0.05 0.01 0.01 -0.04 3.26 3.19 1zwaA6 HIS 9 HB3 -0.03 -0.01 0.04 -0.04 3.20 3.16 1zwaA6 HIS 9 HD2 -0.02 -0.07 -0.16 -0.04 6.97 6.68 1zwaA6 HIS 9 HE1 -0.03 -0.03 -0.04 -0.04 7.75 7.60 1zwaA6 ASN 10 H -0.54 0.43 -0.17 -0.55 8.53 7.70 1zwaA6 ASN 10 HA -0.02 0.05 0.44 -0.75 4.76 4.48 1zwaA6 ASN 10 HB2 -0.24 0.03 0.23 -0.04 2.88 2.86 1zwaA6 ASN 10 HB3 -0.10 -0.03 0.01 -0.04 2.79 2.62 1zwaA6 ASN 10 HD21 0.01 0.01 0.03 -0.04 7.03 7.03 1zwaA6 ASN 10 HD22 0.07 -0.02 -0.01 -0.04 7.74 7.74 1zwaA6 LEU 11 H -0.10 0.57 0.07 -0.55 8.37 8.37 1zwaA6 LEU 11 HA -0.01 0.11 0.54 -0.75 4.35 4.23 1zwaA6 LEU 11 HB2 -0.01 -0.09 0.05 -0.04 1.64 1.55 1zwaA6 LEU 11 HB3 -0.03 0.01 0.09 -0.04 1.64 1.66 1zwaA6 LEU 11 HG -0.05 0.17 0.11 -0.04 1.64 1.83 1zwaA6 LEU 11 HD13 -0.02 -0.02 -0.08 -0.04 0.93 0.77 1zwaA6 LEU 11 HD23 -0.04 -0.03 -0.05 -0.04 0.89 0.72 1zwaA6 GLY 12 H -0.05 0.35 -0.34 -0.55 8.43 7.85 1zwaA6 GLY 12 HA2 -0.01 -0.16 0.30 -0.51 4.01 3.63 1zwaA6 GLY 12 HA3 -0.02 0.21 0.17 -0.51 4.01 3.85 1zwaA6 LYS 13 H -0.11 0.21 -0.76 -0.55 8.42 7.21 1zwaA6 LYS 13 HA -0.09 0.07 0.40 -0.75 4.32 3.95 1zwaA6 LYS 13 HB2 -0.21 0.18 0.11 -0.04 1.87 1.91 1zwaA6 LYS 13 HB3 -0.61 -0.09 -0.04 -0.04 1.79 1.01 1zwaA6 LYS 13 HG2 -0.04 0.08 0.10 -0.04 1.46 1.56 1zwaA6 LYS 13 HG3 -0.09 -0.07 0.05 -0.04 1.46 1.30 1zwaA6 LYS 13 HD2 -0.13 -0.05 -0.01 -0.04 1.69 1.45 1zwaA6 LYS 13 HD3 -0.22 0.01 -0.06 -0.04 1.68 1.37 1zwaA6 LYS 13 HE2 -0.07 -0.03 0.02 -0.04 2.99 2.86 1zwaA6 LYS 13 HE3 -0.08 -0.04 0.02 -0.04 2.99 2.85 1zwaA6 HIS 14 H -0.25 -0.02 -0.32 -0.55 8.41 7.27 1zwaA6 HIS 14 HA -0.10 0.17 0.64 -0.75 4.63 4.58 1zwaA6 HIS 14 HB2 -0.29 -0.06 -0.03 -0.04 3.26 2.85 1zwaA6 HIS 14 HB3 -0.23 0.02 0.03 -0.04 3.20 2.97 1zwaA6 HIS 14 HD2 -0.14 0.04 0.04 -0.04 6.97 6.86 1zwaA6 HIS 14 HE1 -0.07 0.00 -0.02 -0.04 7.75 7.62 1zwaA6 LEU 15 H 0.01 -0.09 -0.18 -0.55 8.37 7.57 1zwaA6 LEU 15 HA -0.02 0.20 0.52 -0.75 4.35 4.29 1zwaA6 LEU 15 HB2 -0.04 -0.12 -0.04 -0.04 1.64 1.39 1zwaA6 LEU 15 HB3 -0.03 0.09 0.04 -0.04 1.64 1.70 1zwaA6 LEU 15 HG -0.17 -0.14 -0.65 -0.04 1.64 0.64 1zwaA6 LEU 15 HD13 -0.35 -0.03 -0.18 -0.04 0.93 0.33 1zwaA6 LEU 15 HD23 -0.23 0.03 -0.12 -0.04 0.89 0.53 1zwaA6 ASN 16 H -0.05 0.27 0.16 -0.55 8.53 8.37 1zwaA6 ASN 16 HA -0.01 0.13 0.28 -0.75 4.76 4.40 1zwaA6 ASN 16 HB2 -0.00 0.27 -0.27 -0.04 2.88 2.84 1zwaA6 ASN 16 HB3 0.00 -0.32 -0.07 -0.04 2.79 2.36 1zwaA6 ASN 16 HD21 0.00 -0.21 0.07 -0.04 7.03 6.85 1zwaA6 ASN 16 HD22 -0.00 0.09 0.06 -0.04 7.74 7.85 1zwaA6 SER 17 H -0.00 0.17 0.06 -0.55 8.46 8.14 1zwaA6 SER 17 HA -0.00 0.18 0.44 -0.75 4.49 4.36 1zwaA6 SER 17 HB2 0.01 0.08 0.03 -0.04 3.95 4.02 1zwaA6 SER 17 HB3 -0.00 0.07 0.11 -0.04 3.93 4.07 1zwaA6 MET 18 H 0.01 0.11 0.02 -0.55 8.47 8.07 1zwaA6 MET 18 HA 0.04 0.17 0.44 -0.75 4.52 4.41 1zwaA6 MET 18 HB2 0.02 0.02 0.10 -0.04 2.15 2.25 1zwaA6 MET 18 HB3 0.03 0.02 0.00 -0.04 2.03 2.04 1zwaA6 MET 18 HG2 0.04 -0.05 0.02 -0.04 2.63 2.61 1zwaA6 MET 18 HG3 0.03 0.04 0.05 -0.04 2.56 2.64 1zwaA6 MET 18 HE3 0.03 0.01 -0.03 -0.04 2.10 2.06 1zwaA6 GLU 19 H 0.02 0.01 -0.43 -0.55 8.60 7.65 1zwaA6 GLU 19 HA 0.08 0.05 0.36 -0.75 4.29 4.03 1zwaA6 GLU 19 HB2 -0.01 -0.05 -0.08 -0.04 2.09 1.91 1zwaA6 GLU 19 HB3 0.01 0.05 -0.04 -0.04 1.99 1.98 1zwaA6 GLU 19 HG2 0.04 0.01 -0.02 -0.04 2.34 2.33 1zwaA6 GLU 19 HG3 0.02 -0.05 -0.07 -0.04 2.34 2.19 1zwaA6 ARG 20 H 0.01 0.38 -0.62 -0.55 8.46 7.69 1zwaA6 ARG 20 HA -0.51 0.04 0.52 -0.75 4.34 3.63 1zwaA6 ARG 20 HB2 -0.14 0.21 0.22 -0.04 1.90 2.15 1zwaA6 ARG 20 HB3 -0.02 0.05 0.18 -0.04 1.80 1.97 1zwaA6 ARG 20 HG2 -0.35 -0.01 0.13 -0.04 1.67 1.40 1zwaA6 ARG 20 HG3 -0.91 -0.05 0.04 -0.04 1.67 0.71 1zwaA6 ARG 20 HD2 -0.17 0.02 0.07 -0.04 3.22 3.10 1zwaA6 ARG 20 HD3 -0.55 -0.01 0.04 -0.04 3.22 2.66 1zwaA6 VAL 21 H 0.26 0.16 -0.64 -0.55 8.24 7.47 1zwaA6 VAL 21 HA 0.20 0.19 0.85 -0.75 4.13 4.61 1zwaA6 VAL 21 HB 0.10 0.02 -0.01 -0.04 2.12 2.19 1zwaA6 VAL 21 HG13 0.07 -0.01 0.01 -0.04 0.97 0.99 1zwaA6 VAL 21 HG23 0.06 -0.00 0.05 -0.04 0.95 1.01 1zwaA6 GLU 22 H 0.19 0.19 0.13 -0.55 8.60 8.56 1zwaA6 GLU 22 HA 0.03 0.14 0.61 -0.75 4.29 4.31 1zwaA6 GLU 22 HB2 0.10 0.02 0.17 -0.04 2.09 2.34 1zwaA6 GLU 22 HB3 0.08 0.05 -0.04 -0.04 1.99 2.04 1zwaA6 GLU 22 HG2 0.04 0.01 -0.00 -0.04 2.34 2.35 1zwaA6 GLU 22 HG3 0.03 0.02 0.03 -0.04 2.34 2.38 1zwaA6 TRP 23 H 0.39 0.33 0.10 -0.55 7.97 8.25 1zwaA6 TRP 23 HA 0.00 0.07 0.32 -0.75 4.62 4.26 1zwaA6 TRP 23 HB2 -0.00 0.02 0.03 -0.04 3.23 3.24 1zwaA6 TRP 23 HB3 0.00 0.30 0.22 -0.04 3.23 3.71 1zwaA6 TRP 23 HD1 -0.01 -0.15 -0.36 -0.04 7.22 6.66 1zwaA6 TRP 23 HE1 -0.03 0.38 -0.06 -0.04 10.20 10.45 1zwaA6 TRP 23 HE3 -0.01 0.01 -0.14 -0.04 7.59 7.40 1zwaA6 TRP 23 HZ2 -0.05 0.03 -0.01 -0.04 7.44 7.37 1zwaA6 TRP 23 HZ3 -0.02 0.02 -0.05 -0.04 7.13 7.04 1zwaA6 TRP 23 HH2 -0.04 0.01 -0.02 -0.04 7.19 7.10 1zwaA6 LEU 24 H -0.93 0.11 -0.63 -0.55 8.37 6.38 1zwaA6 LEU 24 HA -1.34 0.05 0.48 -0.75 4.35 2.79 1zwaA6 LEU 24 HB2 -0.76 0.00 0.05 -0.04 1.64 0.89 1zwaA6 LEU 24 HB3 -1.57 0.02 -0.05 -0.04 1.64 0.00 1zwaA6 LEU 24 HG -0.25 0.15 -0.08 -0.04 1.64 1.42 1zwaA6 LEU 24 HD13 -0.18 -0.02 -0.21 -0.04 0.93 0.49 1zwaA6 LEU 24 HD23 0.08 0.04 0.05 -0.04 0.89 1.02 1zwaA6 ARG 25 H -0.23 0.25 -0.30 -0.55 8.46 7.63 1zwaA6 ARG 25 HA -0.13 0.04 0.43 -0.75 4.34 3.93 1zwaA6 ARG 25 HB2 -0.05 0.12 0.13 -0.04 1.90 2.06 1zwaA6 ARG 25 HB3 -0.05 -0.04 0.13 -0.04 1.80 1.81 1zwaA6 ARG 25 HG2 -0.09 -0.04 0.09 -0.04 1.67 1.60 1zwaA6 ARG 25 HG3 -0.03 0.05 0.22 -0.04 1.67 1.87 1zwaA6 ARG 25 HD2 -0.03 -0.02 0.06 -0.04 3.22 3.19 1zwaA6 ARG 25 HD3 -0.03 -0.01 0.04 -0.04 3.22 3.18 1zwaA6 LYS 26 H -0.17 0.21 -0.67 -0.55 8.42 7.24 1zwaA6 LYS 26 HA -0.03 0.13 0.75 -0.75 4.32 4.41 1zwaA6 LYS 26 HB2 -0.02 0.05 -0.12 -0.04 1.87 1.74 1zwaA6 LYS 26 HB3 -0.00 -0.01 -0.02 -0.04 1.79 1.71 1zwaA6 LYS 26 HG2 0.01 0.07 0.05 -0.04 1.46 1.54 1zwaA6 LYS 26 HG3 0.02 0.00 -0.06 -0.04 1.46 1.38 1zwaA6 LYS 26 HD2 0.03 -0.25 0.04 -0.04 1.69 1.47 1zwaA6 LYS 26 HD3 0.07 0.15 -0.01 -0.04 1.68 1.84 1zwaA6 LYS 26 HE2 0.04 0.03 -0.08 -0.04 2.99 2.93 1zwaA6 LYS 26 HE3 0.02 -0.03 -0.08 -0.04 2.99 2.87 1zwaA6 LYS 27 H -0.25 0.25 -0.02 -0.55 8.42 7.85 1zwaA6 LYS 27 HA -0.05 0.06 0.40 -0.75 4.32 3.98 1zwaA6 LYS 27 HB2 -0.21 -0.03 0.09 -0.04 1.87 1.67 1zwaA6 LYS 27 HB3 -0.12 0.00 0.04 -0.04 1.79 1.67 1zwaA6 LYS 27 HG2 -0.63 0.16 -0.02 -0.04 1.46 0.93 1zwaA6 LYS 27 HG3 -0.65 0.04 0.34 -0.04 1.46 1.15 1zwaA6 LYS 27 HD2 -0.69 0.00 -0.02 -0.04 1.69 0.94 1zwaA6 LYS 27 HD3 -3.24 -0.06 -0.08 -0.04 1.68 -1.74 1zwaA6 LYS 27 HE2 -0.57 -0.01 0.02 -0.04 2.99 2.39 1zwaA6 LYS 27 HE3 -0.54 0.12 0.12 -0.04 2.99 2.65 1zwaA6 LEU 28 H -0.08 0.16 -0.18 -0.55 8.37 7.73 1zwaA6 LEU 28 HA 0.02 0.08 0.39 -0.75 4.35 4.08 1zwaA6 LEU 28 HB2 -0.02 0.01 0.08 -0.04 1.64 1.67 1zwaA6 LEU 28 HB3 0.04 0.04 -0.06 -0.04 1.64 1.62 1zwaA6 LEU 28 HG 0.00 0.02 0.01 -0.04 1.64 1.63 1zwaA6 LEU 28 HD13 0.05 0.00 0.03 -0.04 0.93 0.98 1zwaA6 LEU 28 HD23 -0.01 0.01 0.01 -0.04 0.89 0.85 1zwaA6 GLN 29 H 0.04 0.13 -0.29 -0.55 8.47 7.81 1zwaA6 GLN 29 HA 0.50 0.06 0.52 -0.75 4.36 4.69 1zwaA6 GLN 29 HB2 0.09 0.05 0.13 -0.04 2.15 2.39 1zwaA6 GLN 29 HB3 0.22 0.14 0.04 -0.04 2.02 2.37 1zwaA6 GLN 29 HG2 0.31 -0.12 0.05 -0.04 2.40 2.60 1zwaA6 GLN 29 HG3 0.16 -0.04 -0.03 -0.04 2.39 2.44 1zwaA6 GLN 29 HE21 0.11 -0.09 0.02 -0.04 6.97 6.97 1zwaA6 GLN 29 HE22 0.04 0.00 0.02 -0.04 7.69 7.71 1zwaA6 ASP 30 H -0.01 0.51 -0.20 -0.55 8.40 8.15 1zwaA6 ASP 30 HA -0.10 -0.04 0.46 -0.75 4.63 4.20 1zwaA6 ASP 30 HB2 -0.00 0.11 0.16 -0.04 2.71 2.94 1zwaA6 ASP 30 HB3 -0.00 -0.03 0.05 -0.04 2.70 2.68 1zwaA6 VAL 31 H -0.05 0.30 -0.49 -0.55 8.24 7.44 1zwaA6 VAL 31 HA -0.04 0.02 0.36 -0.75 4.13 3.71 1zwaA6 VAL 31 HB 0.11 -0.04 0.04 -0.04 2.12 2.20 1zwaA6 VAL 31 HG13 0.05 0.03 0.09 -0.04 0.97 1.09 1zwaA6 VAL 31 HG23 0.12 -0.01 0.02 -0.04 0.95 1.04 1zwaA6 HIS 32 H -0.62 0.19 -0.33 -0.55 8.41 7.10 1zwaA6 HIS 32 HA -0.23 0.19 0.72 -0.75 4.63 4.55 1zwaA6 HIS 32 HB2 -0.56 -0.06 -0.04 -0.04 3.26 2.56 1zwaA6 HIS 32 HB3 -0.28 -0.00 0.09 -0.04 3.20 2.97 1zwaA6 HIS 32 HD2 0.01 -0.02 0.03 -0.04 6.97 6.95 1zwaA6 HIS 32 HE1 0.01 -0.03 -0.03 -0.04 7.75 7.66 1zwaA6 ASN 33 H -0.36 0.18 -0.26 -0.55 8.53 7.55 1zwaA6 ASN 33 HA -0.14 -0.03 0.30 -0.75 4.76 4.14 1zwaA6 ASN 33 HB2 -0.10 0.10 -0.09 -0.04 2.88 2.76 1zwaA6 ASN 33 HB3 -0.05 -0.05 0.12 -0.04 2.79 2.77 1zwaA6 ASN 33 HD21 -0.05 -0.03 0.04 -0.04 7.03 6.95 1zwaA6 ASN 33 HD22 -0.05 -0.01 0.02 -0.04 7.74 7.67 1zwaA6 PHE 34 H -0.18 0.40 -0.06 -0.55 8.34 7.94 1zwaA6 PHE 34 HA 0.02 0.17 0.48 -0.75 4.62 4.54 1zwaA6 PHE 34 HB2 0.02 -0.05 0.03 -0.04 3.15 3.11 1zwaA6 PHE 34 HB3 0.03 0.15 -0.12 -0.04 3.06 3.07 1zwaA6 PHE 34 HD2 0.03 -0.01 -0.00 -0.04 7.28 7.26 1zwaA6 PHE 34 HE2 -0.01 0.01 0.03 -0.04 7.38 7.37 1zwaA6 PHE 34 HZ 0.02 0.00 -0.02 -0.04 7.32 7.29