============================================================================= 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 8 0.900 10.966 -2.621 3.157 -99.200 -91.000 HIS 13 0.900 8.362 -2.427 0.360 -99.200 -91.000 TRP 22 1.040 1.584 -1.066 -1.473 -99.200 -91.000 TRP6 22 1.020 1.074 -0.412 -3.718 -99.200 -91.000 HIS 31 0.900 -10.665 12.960 -3.963 -99.200 -91.000 PHE 33 1.000 -13.415 6.358 -3.760 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zwbA1 VAL 1 HA 0.03 -0.10 0.19 -0.75 4.13 3.50 1zwbA1 VAL 1 HB 0.01 0.02 0.03 -0.04 2.12 2.15 1zwbA1 VAL 1 HG13 0.02 -0.01 -0.08 -0.04 0.97 0.86 1zwbA1 VAL 1 HG23 0.01 0.01 0.03 -0.04 0.95 0.96 1zwbA1 SER 2 H 0.03 0.11 0.03 -0.55 8.46 8.08 1zwbA1 SER 2 HA 0.04 -0.03 0.36 -0.75 4.49 4.10 1zwbA1 SER 2 HB2 0.02 -0.02 -0.21 -0.04 3.95 3.71 1zwbA1 SER 2 HB3 0.03 0.18 0.28 -0.04 3.93 4.38 1zwbA1 GLU 3 H 0.07 0.25 -0.71 -0.55 8.60 7.66 1zwbA1 GLU 3 HA 0.13 0.12 0.55 -0.75 4.29 4.33 1zwbA1 GLU 3 HB2 0.19 0.01 0.07 -0.04 2.09 2.32 1zwbA1 GLU 3 HB3 0.21 0.02 0.08 -0.04 1.99 2.26 1zwbA1 GLU 3 HG2 0.11 0.01 -0.04 -0.04 2.34 2.38 1zwbA1 GLU 3 HG3 0.08 -0.03 -0.17 -0.04 2.34 2.18 1zwbA1 ILE 4 H 0.06 0.31 -0.59 -0.55 8.25 7.48 1zwbA1 ILE 4 HA 0.04 0.14 0.32 -0.75 4.18 3.93 1zwbA1 ILE 4 HB 0.02 -0.07 0.15 -0.04 1.89 1.95 1zwbA1 ILE 4 HG12 0.03 0.15 0.03 -0.04 1.49 1.66 1zwbA1 ILE 4 HG13 0.04 -0.21 -0.01 -0.04 1.21 0.99 1zwbA1 ILE 4 HG23 0.03 0.02 -0.02 -0.04 0.93 0.93 1zwbA1 ILE 4 HD13 0.02 -0.00 0.00 -0.04 0.88 0.86 1zwbA1 GLN 5 H 0.01 0.15 0.12 -0.55 8.47 8.21 1zwbA1 GLN 5 HA -0.00 0.13 0.34 -0.75 4.36 4.08 1zwbA1 GLN 5 HB2 -0.00 0.02 0.15 -0.04 2.15 2.28 1zwbA1 GLN 5 HB3 0.00 -0.04 0.09 -0.04 2.02 2.03 1zwbA1 GLN 5 HG2 -0.00 0.02 -0.08 -0.04 2.40 2.29 1zwbA1 GLN 5 HG3 -0.02 0.04 0.04 -0.04 2.39 2.41 1zwbA1 GLN 5 HE21 -0.01 0.01 0.01 -0.04 6.97 6.94 1zwbA1 GLN 5 HE22 -0.01 0.01 0.00 -0.04 7.69 7.66 1zwbA1 LEU 6 H 0.02 0.05 -0.16 -0.55 8.37 7.73 1zwbA1 LEU 6 HA 0.01 0.11 0.39 -0.75 4.35 4.10 1zwbA1 LEU 6 HB2 0.02 -0.04 0.08 -0.04 1.64 1.65 1zwbA1 LEU 6 HB3 0.02 0.05 -0.06 -0.04 1.64 1.61 1zwbA1 LEU 6 HG 0.01 0.01 0.02 -0.04 1.64 1.64 1zwbA1 LEU 6 HD13 0.01 0.01 -0.01 -0.04 0.93 0.89 1zwbA1 LEU 6 HD23 0.02 0.01 -0.06 -0.04 0.89 0.82 1zwbA1 MET 7 H 0.03 -0.04 -0.33 -0.55 8.47 7.59 1zwbA1 MET 7 HA 0.09 0.05 0.38 -0.75 4.52 4.29 1zwbA1 MET 7 HB2 0.06 -0.15 0.16 -0.04 2.15 2.18 1zwbA1 MET 7 HB3 0.05 -0.04 0.07 -0.04 2.03 2.07 1zwbA1 MET 7 HG2 0.14 -0.05 0.08 -0.04 2.63 2.75 1zwbA1 MET 7 HG3 0.09 0.12 0.14 -0.04 2.56 2.87 1zwbA1 MET 7 HE3 0.05 0.02 -0.09 -0.04 2.10 2.04 1zwbA1 HIS 8 H -0.04 0.77 -0.25 -0.55 8.41 8.36 1zwbA1 HIS 8 HA -1.82 0.01 0.27 -0.75 4.63 2.34 1zwbA1 HIS 8 HB2 -0.17 0.19 -0.05 -0.04 3.26 3.19 1zwbA1 HIS 8 HB3 -0.17 -0.02 -0.12 -0.04 3.20 2.85 1zwbA1 HIS 8 HD2 0.00 0.15 0.04 -0.04 6.97 7.12 1zwbA1 HIS 8 HE1 0.11 0.01 -0.01 -0.04 7.75 7.82 1zwbA1 ASN 9 H -0.02 0.34 -0.45 -0.55 8.53 7.86 1zwbA1 ASN 9 HA 0.04 -0.01 0.34 -0.75 4.76 4.38 1zwbA1 ASN 9 HB2 0.01 0.19 0.14 -0.04 2.88 3.18 1zwbA1 ASN 9 HB3 0.02 0.05 0.01 -0.04 2.79 2.82 1zwbA1 ASN 9 HD21 0.01 -0.02 -0.05 -0.04 7.03 6.93 1zwbA1 ASN 9 HD22 0.01 -0.02 0.02 -0.04 7.74 7.70 1zwbA1 LEU 10 H 0.05 0.41 -0.51 -0.55 8.37 7.78 1zwbA1 LEU 10 HA 0.04 -0.06 0.43 -0.75 4.35 4.01 1zwbA1 LEU 10 HB2 0.18 0.08 0.18 -0.04 1.64 2.05 1zwbA1 LEU 10 HB3 0.56 0.00 0.14 -0.04 1.64 2.30 1zwbA1 LEU 10 HG -0.18 -0.04 -0.05 -0.04 1.64 1.33 1zwbA1 LEU 10 HD13 -0.04 -0.01 -0.00 -0.04 0.93 0.84 1zwbA1 LEU 10 HD23 0.34 -0.01 -0.02 -0.04 0.89 1.16 1zwbA1 GLY 11 H 0.00 0.17 0.24 -0.55 8.43 8.29 1zwbA1 GLY 11 HA2 0.08 0.01 0.28 -0.51 4.01 3.87 1zwbA1 GLY 11 HA3 0.39 -0.05 0.32 -0.51 4.01 4.16 1zwbA1 LYS 12 H 0.13 0.46 -0.52 -0.55 8.42 7.93 1zwbA1 LYS 12 HA 0.12 0.04 0.22 -0.75 4.32 3.94 1zwbA1 LYS 12 HB2 0.10 -0.04 0.12 -0.04 1.87 2.00 1zwbA1 LYS 12 HB3 0.08 -0.09 -0.09 -0.04 1.79 1.65 1zwbA1 LYS 12 HG2 0.10 -0.14 -0.33 -0.04 1.46 1.05 1zwbA1 LYS 12 HG3 0.14 0.32 -0.14 -0.04 1.46 1.73 1zwbA1 LYS 12 HD2 0.07 -0.05 0.01 -0.04 1.69 1.68 1zwbA1 LYS 12 HD3 0.07 -0.10 -0.05 -0.04 1.68 1.56 1zwbA1 LYS 12 HE2 0.11 0.20 0.09 -0.04 2.99 3.35 1zwbA1 LYS 12 HE3 0.07 -0.12 0.03 -0.04 2.99 2.93 1zwbA1 HIS 13 H 0.36 0.27 -0.86 -0.55 8.41 7.63 1zwbA1 HIS 13 HA -0.04 -0.11 0.33 -0.75 4.63 4.07 1zwbA1 HIS 13 HB2 -0.02 0.12 -0.20 -0.04 3.26 3.12 1zwbA1 HIS 13 HB3 -0.17 -0.06 0.08 -0.04 3.20 3.01 1zwbA1 HIS 13 HD2 0.04 0.23 0.06 -0.04 6.97 7.26 1zwbA1 HIS 13 HE1 -0.24 -0.10 -0.11 -0.04 7.75 7.26 1zwbA1 LEU 14 H -0.13 0.07 0.06 -0.55 8.37 7.82 1zwbA1 LEU 14 HA 0.03 0.26 0.77 -0.75 4.35 4.66 1zwbA1 LEU 14 HB2 -0.01 -0.22 -0.02 -0.04 1.64 1.34 1zwbA1 LEU 14 HB3 0.05 -0.05 -0.24 -0.04 1.64 1.37 1zwbA1 LEU 14 HG 0.15 0.16 -0.47 -0.04 1.64 1.44 1zwbA1 LEU 14 HD13 -0.15 0.04 -0.01 -0.04 0.93 0.76 1zwbA1 LEU 14 HD23 0.22 -0.05 -0.18 -0.04 0.89 0.84 1zwbA1 ASN 15 H -0.02 -0.22 0.11 -0.55 8.53 7.85 1zwbA1 ASN 15 HA -0.08 0.29 0.81 -0.75 4.76 5.02 1zwbA1 ASN 15 HB2 -0.03 0.03 0.03 -0.04 2.88 2.88 1zwbA1 ASN 15 HB3 -0.03 0.17 -0.00 -0.04 2.79 2.89 1zwbA1 ASN 15 HD21 0.01 0.18 -0.20 -0.04 7.03 6.98 1zwbA1 ASN 15 HD22 0.01 0.05 0.01 -0.04 7.74 7.77 1zwbA1 SER 16 H -0.01 -0.10 0.16 -0.55 8.46 7.96 1zwbA1 SER 16 HA -0.03 0.29 0.75 -0.75 4.49 4.75 1zwbA1 SER 16 HB2 -0.02 0.15 -0.09 -0.04 3.95 3.95 1zwbA1 SER 16 HB3 -0.01 -0.13 0.18 -0.04 3.93 3.93 1zwbA1 MET 17 H 0.00 0.21 0.20 -0.55 8.47 8.33 1zwbA1 MET 17 HA 0.02 0.16 0.49 -0.75 4.52 4.44 1zwbA1 MET 17 HB2 0.01 -0.02 0.19 -0.04 2.15 2.29 1zwbA1 MET 17 HB3 0.02 0.08 0.05 -0.04 2.03 2.13 1zwbA1 MET 17 HG2 0.01 -0.01 0.05 -0.04 2.63 2.63 1zwbA1 MET 17 HG3 0.01 0.05 0.06 -0.04 2.56 2.64 1zwbA1 MET 17 HE3 0.01 0.01 0.02 -0.04 2.10 2.11 1zwbA1 GLU 18 H 0.02 -0.12 -0.12 -0.55 8.60 7.83 1zwbA1 GLU 18 HA 0.05 0.22 0.59 -0.75 4.29 4.40 1zwbA1 GLU 18 HB2 0.02 -0.35 0.19 -0.04 2.09 1.91 1zwbA1 GLU 18 HB3 0.05 0.22 0.03 -0.04 1.99 2.26 1zwbA1 GLU 18 HG2 0.03 0.06 0.02 -0.04 2.34 2.41 1zwbA1 GLU 18 HG3 0.02 -0.08 0.08 -0.04 2.34 2.32 1zwbA1 ARG 19 H 0.01 -0.24 -0.22 -0.55 8.46 7.45 1zwbA1 ARG 19 HA 0.04 0.08 0.25 -0.75 4.34 3.96 1zwbA1 ARG 19 HB2 -0.06 -0.28 -0.46 -0.04 1.90 1.06 1zwbA1 ARG 19 HB3 -0.04 0.20 -0.20 -0.04 1.80 1.71 1zwbA1 ARG 19 HG2 -0.21 -0.06 0.06 -0.04 1.67 1.43 1zwbA1 ARG 19 HG3 -0.23 0.08 -0.14 -0.04 1.67 1.34 1zwbA1 ARG 19 HD2 -0.14 0.11 -0.04 -0.04 3.22 3.11 1zwbA1 ARG 19 HD3 -0.07 -0.01 -0.16 -0.04 3.22 2.95 1zwbA1 VAL 20 H 0.05 0.18 -0.89 -0.55 8.24 7.04 1zwbA1 VAL 20 HA 0.10 0.11 0.63 -0.75 4.13 4.22 1zwbA1 VAL 20 HB 0.04 0.10 0.07 -0.04 2.12 2.29 1zwbA1 VAL 20 HG13 0.05 0.00 0.03 -0.04 0.97 1.01 1zwbA1 VAL 20 HG23 0.05 -0.01 0.01 -0.04 0.95 0.95 1zwbA1 GLU 21 H 0.09 0.39 -0.04 -0.55 8.60 8.50 1zwbA1 GLU 21 HA 0.07 0.01 0.37 -0.75 4.29 3.98 1zwbA1 GLU 21 HB2 0.06 0.02 0.18 -0.04 2.09 2.32 1zwbA1 GLU 21 HB3 0.10 0.15 0.14 -0.04 1.99 2.34 1zwbA1 GLU 21 HG2 0.05 0.03 0.01 -0.04 2.34 2.39 1zwbA1 GLU 21 HG3 0.05 -0.03 -0.10 -0.04 2.34 2.22 1zwbA1 TRP 22 H 0.28 0.20 -0.56 -0.55 7.97 7.34 1zwbA1 TRP 22 HA 0.02 0.02 0.35 -0.75 4.62 4.26 1zwbA1 TRP 22 HB2 0.01 0.01 0.04 -0.04 3.23 3.25 1zwbA1 TRP 22 HB3 -0.00 0.20 0.11 -0.04 3.23 3.51 1zwbA1 TRP 22 HD1 0.05 0.10 -0.15 -0.04 7.22 7.18 1zwbA1 TRP 22 HE1 0.06 0.10 -0.16 -0.04 10.20 10.16 1zwbA1 TRP 22 HE3 -0.00 0.04 -0.34 -0.04 7.59 7.24 1zwbA1 TRP 22 HZ2 0.01 0.02 -0.05 -0.04 7.44 7.39 1zwbA1 TRP 22 HZ3 -0.01 -0.00 -0.06 -0.04 7.13 7.02 1zwbA1 TRP 22 HH2 -0.00 0.00 -0.04 -0.04 7.19 7.11 1zwbA1 LEU 23 H 0.44 0.36 -0.07 -0.55 8.37 8.55 1zwbA1 LEU 23 HA 0.35 0.02 0.40 -0.75 4.35 4.37 1zwbA1 LEU 23 HB2 0.23 -0.02 0.12 -0.04 1.64 1.92 1zwbA1 LEU 23 HB3 0.26 0.09 0.21 -0.04 1.64 2.15 1zwbA1 LEU 23 HG 0.11 0.21 0.02 -0.04 1.64 1.94 1zwbA1 LEU 23 HD13 0.07 -0.03 -0.15 -0.04 0.93 0.79 1zwbA1 LEU 23 HD23 0.07 -0.02 0.04 -0.04 0.89 0.94 1zwbA1 ARG 24 H 0.10 0.50 -0.41 -0.55 8.46 8.10 1zwbA1 ARG 24 HA 0.04 0.01 0.54 -0.75 4.34 4.18 1zwbA1 ARG 24 HB2 0.05 0.10 0.16 -0.04 1.90 2.17 1zwbA1 ARG 24 HB3 0.03 -0.02 -0.03 -0.04 1.80 1.74 1zwbA1 ARG 24 HG2 0.04 -0.14 0.00 -0.04 1.67 1.53 1zwbA1 ARG 24 HG3 0.05 -0.02 0.03 -0.04 1.67 1.69 1zwbA1 ARG 24 HD2 0.05 -0.04 -0.09 -0.04 3.22 3.11 1zwbA1 ARG 24 HD3 0.07 0.19 -0.46 -0.04 3.22 2.98 1zwbA1 LYS 25 H -0.02 0.78 0.08 -0.55 8.42 8.70 1zwbA1 LYS 25 HA -0.04 0.01 0.41 -0.75 4.32 3.95 1zwbA1 LYS 25 HB2 -0.07 0.20 0.18 -0.04 1.87 2.14 1zwbA1 LYS 25 HB3 -0.18 -0.01 -0.02 -0.04 1.79 1.54 1zwbA1 LYS 25 HG2 -0.03 -0.03 0.02 -0.04 1.46 1.38 1zwbA1 LYS 25 HG3 -0.04 -0.00 0.01 -0.04 1.46 1.39 1zwbA1 LYS 25 HD2 -0.05 0.00 -0.01 -0.04 1.69 1.59 1zwbA1 LYS 25 HD3 -0.10 -0.00 -0.04 -0.04 1.68 1.50 1zwbA1 LYS 25 HE2 -0.03 -0.04 -0.03 -0.04 2.99 2.85 1zwbA1 LYS 25 HE3 -0.02 0.02 -0.04 -0.04 2.99 2.90 1zwbA1 LYS 26 H -0.20 0.46 -0.36 -0.55 8.42 7.76 1zwbA1 LYS 26 HA -0.30 0.04 0.46 -0.75 4.32 3.76 1zwbA1 LYS 26 HB2 -0.37 0.13 0.14 -0.04 1.87 1.74 1zwbA1 LYS 26 HB3 -0.20 -0.00 -0.02 -0.04 1.79 1.53 1zwbA1 LYS 26 HG2 -1.19 -0.02 -0.03 -0.04 1.46 0.17 1zwbA1 LYS 26 HG3 -0.52 -0.03 0.03 -0.04 1.46 0.90 1zwbA1 LYS 26 HD2 -0.97 0.06 -0.04 -0.04 1.69 0.70 1zwbA1 LYS 26 HD3 -3.40 -0.04 -0.11 -0.04 1.68 -1.91 1zwbA1 LYS 26 HE2 -0.77 -0.06 -0.06 -0.04 2.99 2.05 1zwbA1 LYS 26 HE3 -0.61 0.00 -0.04 -0.04 2.99 2.30 1zwbA1 LEU 27 H -0.05 0.35 -0.23 -0.55 8.37 7.89 1zwbA1 LEU 27 HA -0.05 0.03 0.47 -0.75 4.35 4.04 1zwbA1 LEU 27 HB2 -0.00 0.09 0.22 -0.04 1.64 1.90 1zwbA1 LEU 27 HB3 0.04 0.12 0.14 -0.04 1.64 1.90 1zwbA1 LEU 27 HG -0.12 -0.05 0.10 -0.04 1.64 1.53 1zwbA1 LEU 27 HD13 -0.04 -0.02 0.03 -0.04 0.93 0.86 1zwbA1 LEU 27 HD23 -0.10 -0.00 -0.10 -0.04 0.89 0.65 1zwbA1 GLN 28 H 0.01 0.36 -0.26 -0.55 8.47 8.03 1zwbA1 GLN 28 HA 0.17 -0.06 0.36 -0.75 4.36 4.08 1zwbA1 GLN 28 HB2 0.07 0.05 -0.20 -0.04 2.15 2.03 1zwbA1 GLN 28 HB3 0.01 0.03 0.02 -0.04 2.02 2.04 1zwbA1 GLN 28 HG2 0.02 0.01 -0.07 -0.04 2.40 2.31 1zwbA1 GLN 28 HG3 0.05 -0.11 -0.72 -0.04 2.39 1.57 1zwbA1 GLN 28 HE21 -0.00 0.08 -0.09 -0.04 6.97 6.91 1zwbA1 GLN 28 HE22 -0.00 0.01 -0.03 -0.04 7.69 7.63 1zwbA1 ASP 29 H -0.04 0.26 -0.80 -0.55 8.40 7.27 1zwbA1 ASP 29 HA -0.03 0.07 0.71 -0.75 4.63 4.62 1zwbA1 ASP 29 HB2 -0.13 0.12 0.25 -0.04 2.71 2.91 1zwbA1 ASP 29 HB3 -0.08 -0.03 -0.01 -0.04 2.70 2.54 1zwbA1 VAL 30 H -0.01 0.32 -0.09 -0.55 8.24 7.91 1zwbA1 VAL 30 HA -0.01 0.02 0.38 -0.75 4.13 3.77 1zwbA1 VAL 30 HB 0.01 0.18 0.13 -0.04 2.12 2.40 1zwbA1 VAL 30 HG13 0.05 -0.02 -0.02 -0.04 0.97 0.94 1zwbA1 VAL 30 HG23 -0.04 0.04 0.13 -0.04 0.95 1.04 1zwbA1 HIS 31 H 0.15 -0.03 -0.58 -0.55 8.41 7.39 1zwbA1 HIS 31 HA 0.05 0.13 0.45 -0.75 4.63 4.50 1zwbA1 HIS 31 HB2 0.16 -0.05 -0.42 -0.04 3.26 2.92 1zwbA1 HIS 31 HB3 0.25 -0.02 -0.02 -0.04 3.20 3.37 1zwbA1 HIS 31 HD2 0.04 0.02 -0.01 -0.04 6.97 6.98 1zwbA1 HIS 31 HE1 0.03 -0.04 0.02 -0.04 7.75 7.72 1zwbA1 ASN 32 H 0.06 0.24 -0.13 -0.55 8.53 8.16 1zwbA1 ASN 32 HA 0.03 0.22 0.43 -0.75 4.76 4.69 1zwbA1 ASN 32 HB2 0.01 -0.03 -0.05 -0.04 2.88 2.76 1zwbA1 ASN 32 HB3 0.04 0.15 0.07 -0.04 2.79 3.01 1zwbA1 ASN 32 HD21 -0.00 0.05 0.08 -0.04 7.03 7.11 1zwbA1 ASN 32 HD22 -0.01 -0.05 0.05 -0.04 7.74 7.69 1zwbA1 PHE 33 H 0.22 -0.05 -0.34 -0.55 8.34 7.62 1zwbA1 PHE 33 HA 0.02 0.13 0.45 -0.75 4.62 4.47 1zwbA1 PHE 33 HB2 0.07 -0.08 -0.09 -0.04 3.15 3.00 1zwbA1 PHE 33 HB3 0.02 0.12 -0.05 -0.04 3.06 3.11 1zwbA1 PHE 33 HD2 -0.02 0.01 -0.19 -0.04 7.28 7.04 1zwbA1 PHE 33 HE2 -0.05 -0.02 -0.05 -0.04 7.38 7.22 1zwbA1 PHE 33 HZ -0.03 -0.03 -0.03 -0.04 7.32 7.19 1zwbA1 VAL 34 H -0.08 0.33 0.09 -0.55 8.24 8.03 1zwbA1 VAL 34 HA 0.03 -0.10 0.30 -0.75 4.13 3.61 1zwbA1 VAL 34 HB -0.03 0.01 0.11 -0.04 2.12 2.17 1zwbA1 VAL 34 HG13 -0.09 0.00 0.08 -0.04 0.97 0.92 1zwbA1 VAL 34 HG23 -0.00 0.02 -0.06 -0.04 0.95 0.87 1zwbA1 ALA 35 H 0.06 0.02 0.11 -0.55 8.40 8.03 1zwbA1 ALA 35 HA 0.12 0.19 0.67 -0.75 4.34 4.56 1zwbA1 ALA 35 HB3 0.07 0.00 0.18 -0.04 1.41 1.62 1zwbA1 LEU 36 H 0.05 0.07 0.05 -0.55 8.37 7.99 1zwbA1 LEU 36 HA 0.03 0.18 0.41 -0.75 4.35 4.21 1zwbA1 LEU 36 HB2 0.02 -0.01 0.04 -0.04 1.64 1.65 1zwbA1 LEU 36 HB3 0.03 0.15 -0.15 -0.04 1.64 1.62 1zwbA1 LEU 36 HG 0.04 -0.06 0.01 -0.04 1.64 1.59 1zwbA1 LEU 36 HD13 0.02 0.00 -0.01 -0.04 0.93 0.91 1zwbA1 LEU 36 HD23 0.04 0.02 -0.13 -0.04 0.89 0.78