============================================================================= 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. HIS 9 0.900 -5.135 1.003 5.841 -99.200 -91.000 HIS 14 0.900 -2.637 -5.444 -4.548 -99.200 -91.000 TRP 23 1.040 1.992 -0.360 -3.229 -99.200 -91.000 TRP6 23 1.020 0.076 0.444 -2.077 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fvyA13 SER 1 HA 0.02 -0.05 0.13 -0.75 4.49 3.83 1fvyA13 SER 1 HB2 -0.01 -0.00 0.08 -0.04 3.95 3.98 1fvyA13 SER 1 HB3 0.00 0.02 0.08 -0.04 3.93 3.99 1fvyA13 VAL 2 H 0.02 0.00 -0.02 -0.55 8.24 7.70 1fvyA13 VAL 2 HA 0.01 0.24 0.81 -0.75 4.13 4.45 1fvyA13 VAL 2 HB 0.03 -0.31 -0.00 -0.04 2.12 1.80 1fvyA13 VAL 2 HG13 0.02 -0.01 -0.01 -0.04 0.97 0.94 1fvyA13 VAL 2 HG23 0.03 0.08 -0.29 -0.04 0.95 0.72 1fvyA13 SER 3 H 0.01 -0.08 0.17 -0.55 8.46 8.02 1fvyA13 SER 3 HA 0.01 0.37 0.90 -0.75 4.49 5.01 1fvyA13 SER 3 HB2 0.01 0.06 0.19 -0.04 3.95 4.17 1fvyA13 SER 3 HB3 0.02 0.14 -0.02 -0.04 3.93 4.02 1fvyA13 GLU 4 H 0.00 0.22 0.16 -0.55 8.60 8.44 1fvyA13 GLU 4 HA -0.01 0.13 0.35 -0.75 4.29 4.01 1fvyA13 GLU 4 HB2 -0.00 -0.00 0.18 -0.04 2.09 2.23 1fvyA13 GLU 4 HB3 -0.01 0.02 0.01 -0.04 1.99 1.98 1fvyA13 GLU 4 HG2 -0.01 0.02 0.08 -0.04 2.34 2.39 1fvyA13 GLU 4 HG3 -0.01 0.03 0.04 -0.04 2.34 2.37 1fvyA13 ILE 5 H -0.02 -0.10 -0.35 -0.55 8.25 7.23 1fvyA13 ILE 5 HA -0.11 0.27 0.79 -0.75 4.18 4.37 1fvyA13 ILE 5 HB 0.02 -0.11 0.11 -0.04 1.89 1.86 1fvyA13 ILE 5 HG12 0.00 -0.11 -0.10 -0.04 1.49 1.24 1fvyA13 ILE 5 HG13 0.02 0.06 -0.02 -0.04 1.21 1.23 1fvyA13 ILE 5 HG23 0.10 0.03 -0.07 -0.04 0.93 0.95 1fvyA13 ILE 5 HD13 -0.01 0.06 -0.14 -0.04 0.88 0.76 1fvyA13 GLN 6 H -0.01 0.00 0.05 -0.55 8.47 7.97 1fvyA13 GLN 6 HA 0.17 0.15 0.42 -0.75 4.36 4.35 1fvyA13 GLN 6 HB2 0.08 0.08 0.14 -0.04 2.15 2.41 1fvyA13 GLN 6 HB3 0.03 -0.27 0.21 -0.04 2.02 1.95 1fvyA13 GLN 6 HG2 0.05 0.07 0.01 -0.04 2.40 2.49 1fvyA13 GLN 6 HG3 0.06 0.02 -0.15 -0.04 2.39 2.28 1fvyA13 GLN 6 HE21 0.06 0.01 0.01 -0.04 6.97 7.01 1fvyA13 GLN 6 HE22 0.07 0.05 0.00 -0.04 7.69 7.77 1fvyA13 LEU 7 H -0.02 0.35 -0.10 -0.55 8.37 8.06 1fvyA13 LEU 7 HA 0.03 0.11 0.40 -0.75 4.35 4.14 1fvyA13 LEU 7 HB2 0.02 -0.03 0.02 -0.04 1.64 1.60 1fvyA13 LEU 7 HB3 0.03 0.12 -0.06 -0.04 1.64 1.69 1fvyA13 LEU 7 HG 0.04 0.13 0.10 -0.04 1.64 1.87 1fvyA13 LEU 7 HD13 0.03 0.02 -0.14 -0.04 0.93 0.81 1fvyA13 LEU 7 HD23 0.11 0.01 -0.15 -0.04 0.89 0.82 1fvyA13 MET 8 H -0.09 0.17 -0.52 -0.55 8.47 7.48 1fvyA13 MET 8 HA 0.31 0.05 0.28 -0.75 4.52 4.40 1fvyA13 MET 8 HB2 -0.33 0.14 0.10 -0.04 2.15 2.02 1fvyA13 MET 8 HB3 0.05 -0.00 0.03 -0.04 2.03 2.07 1fvyA13 MET 8 HG2 -0.08 -0.03 0.00 -0.04 2.63 2.49 1fvyA13 MET 8 HG3 -0.07 0.00 0.13 -0.04 2.56 2.57 1fvyA13 MET 8 HE3 0.02 -0.03 -0.07 -0.04 2.10 1.98 1fvyA13 HIS 9 H -0.31 0.23 -0.27 -0.55 8.41 7.51 1fvyA13 HIS 9 HA 0.08 0.09 0.40 -0.75 4.63 4.45 1fvyA13 HIS 9 HB2 0.04 0.08 0.16 -0.04 3.26 3.50 1fvyA13 HIS 9 HB3 0.03 -0.01 0.02 -0.04 3.20 3.20 1fvyA13 HIS 9 HD2 0.03 -0.12 -0.04 -0.04 6.97 6.80 1fvyA13 HIS 9 HE1 0.04 0.01 -0.02 -0.04 7.75 7.74 1fvyA13 ASN 10 H 0.10 0.52 -0.03 -0.55 8.53 8.58 1fvyA13 ASN 10 HA 0.05 -0.00 0.37 -0.75 4.76 4.42 1fvyA13 ASN 10 HB2 0.05 -0.01 0.16 -0.04 2.88 3.04 1fvyA13 ASN 10 HB3 0.03 0.09 -0.03 -0.04 2.79 2.84 1fvyA13 ASN 10 HD21 0.08 0.29 0.00 -0.04 7.03 7.36 1fvyA13 ASN 10 HD22 0.06 -0.06 -0.05 -0.04 7.74 7.64 1fvyA13 LEU 11 H 0.06 0.69 -0.14 -0.55 8.37 8.43 1fvyA13 LEU 11 HA 0.12 0.02 0.55 -0.75 4.35 4.28 1fvyA13 LEU 11 HB2 0.09 0.06 0.09 -0.04 1.64 1.85 1fvyA13 LEU 11 HB3 0.21 0.02 0.02 -0.04 1.64 1.86 1fvyA13 LEU 11 HG 0.04 -0.07 0.15 -0.04 1.64 1.72 1fvyA13 LEU 11 HD13 -0.09 0.00 0.01 -0.04 0.93 0.82 1fvyA13 LEU 11 HD23 0.33 -0.01 -0.00 -0.04 0.89 1.16 1fvyA13 GLY 12 H -0.11 0.33 -0.87 -0.55 8.43 7.24 1fvyA13 GLY 12 HA2 -1.00 0.06 0.80 -0.51 4.01 3.35 1fvyA13 GLY 12 HA3 0.00 0.13 0.37 -0.51 4.01 4.00 1fvyA13 LYS 13 H -0.55 0.06 -0.30 -0.55 8.42 7.08 1fvyA13 LYS 13 HA -0.15 0.11 0.67 -0.75 4.32 4.21 1fvyA13 LYS 13 HB2 -0.05 0.08 0.06 -0.04 1.87 1.92 1fvyA13 LYS 13 HB3 -0.05 -0.02 -0.06 -0.04 1.79 1.62 1fvyA13 LYS 13 HG2 -0.03 -0.00 0.04 -0.04 1.46 1.43 1fvyA13 LYS 13 HG3 -0.01 0.27 -0.34 -0.04 1.46 1.33 1fvyA13 LYS 13 HD2 -0.01 -0.06 -0.03 -0.04 1.69 1.55 1fvyA13 LYS 13 HD3 0.00 -0.04 -0.05 -0.04 1.68 1.55 1fvyA13 LYS 13 HE2 0.01 0.07 0.01 -0.04 2.99 3.05 1fvyA13 LYS 13 HE3 0.01 -0.06 -0.03 -0.04 2.99 2.87 1fvyA13 HIS 14 H -0.12 0.22 0.09 -0.55 8.41 8.05 1fvyA13 HIS 14 HA -0.08 0.08 0.32 -0.75 4.63 4.19 1fvyA13 HIS 14 HB2 -0.09 0.05 -0.03 -0.04 3.26 3.15 1fvyA13 HIS 14 HB3 -0.09 0.06 0.12 -0.04 3.20 3.24 1fvyA13 HIS 14 HD2 -0.19 0.29 0.18 -0.04 6.97 7.21 1fvyA13 HIS 14 HE1 -0.30 0.02 0.02 -0.04 7.75 7.44 1fvyA13 LEU 15 H -1.03 0.05 -0.28 -0.55 8.37 6.57 1fvyA13 LEU 15 HA -0.10 0.05 0.27 -0.75 4.35 3.81 1fvyA13 LEU 15 HB2 -0.22 -0.27 -0.10 -0.04 1.64 1.01 1fvyA13 LEU 15 HB3 -0.16 -0.00 -0.08 -0.04 1.64 1.36 1fvyA13 LEU 15 HG -0.85 0.06 -0.04 -0.04 1.64 0.76 1fvyA13 LEU 15 HD13 -0.75 0.03 -0.41 -0.04 0.93 -0.25 1fvyA13 LEU 15 HD23 -0.59 0.03 -0.29 -0.04 0.89 0.00 1fvyA13 ASN 16 H -0.11 0.02 -0.20 -0.55 8.53 7.69 1fvyA13 ASN 16 HA -0.03 0.21 0.58 -0.75 4.76 4.77 1fvyA13 ASN 16 HB2 -0.02 0.29 -0.08 -0.04 2.88 3.02 1fvyA13 ASN 16 HB3 -0.03 -0.39 0.05 -0.04 2.79 2.38 1fvyA13 ASN 16 HD21 -0.01 -0.43 0.08 -0.04 7.03 6.63 1fvyA13 ASN 16 HD22 -0.01 0.08 -0.02 -0.04 7.74 7.75 1fvyA13 SER 17 H -0.03 -0.25 0.12 -0.55 8.46 7.76 1fvyA13 SER 17 HA -0.03 0.22 0.54 -0.75 4.49 4.47 1fvyA13 SER 17 HB2 -0.01 0.21 -0.22 -0.04 3.95 3.88 1fvyA13 SER 17 HB3 -0.01 -0.13 0.08 -0.04 3.93 3.83 1fvyA13 MET 18 H -0.01 0.14 0.21 -0.55 8.47 8.27 1fvyA13 MET 18 HA 0.01 0.23 0.72 -0.75 4.52 4.72 1fvyA13 MET 18 HB2 0.01 -0.00 0.13 -0.04 2.15 2.25 1fvyA13 MET 18 HB3 0.01 0.04 0.07 -0.04 2.03 2.12 1fvyA13 MET 18 HG2 0.00 -0.01 -0.09 -0.04 2.63 2.49 1fvyA13 MET 18 HG3 0.01 0.06 0.02 -0.04 2.56 2.60 1fvyA13 MET 18 HE3 0.01 0.03 -0.01 -0.04 2.10 2.09 1fvyA13 GLU 19 H -0.01 -0.13 0.03 -0.55 8.60 7.95 1fvyA13 GLU 19 HA 0.04 0.14 0.40 -0.75 4.29 4.12 1fvyA13 GLU 19 HB2 -0.06 -0.15 0.02 -0.04 2.09 1.86 1fvyA13 GLU 19 HB3 -0.02 0.12 -0.03 -0.04 1.99 2.03 1fvyA13 GLU 19 HG2 -0.00 -0.14 0.05 -0.04 2.34 2.20 1fvyA13 GLU 19 HG3 -0.00 0.15 -0.06 -0.04 2.34 2.39 1fvyA13 ARG 20 H -0.05 0.03 -0.34 -0.55 8.46 7.54 1fvyA13 ARG 20 HA -0.04 0.07 0.29 -0.75 4.34 3.90 1fvyA13 ARG 20 HB2 -0.04 0.34 -0.13 -0.04 1.90 2.03 1fvyA13 ARG 20 HB3 -0.20 -0.09 -0.35 -0.04 1.80 1.12 1fvyA13 ARG 20 HG2 -0.02 -0.19 -0.10 -0.04 1.67 1.32 1fvyA13 ARG 20 HG3 -0.03 0.11 -0.03 -0.04 1.67 1.67 1fvyA13 ARG 20 HD2 -0.14 -0.12 -0.17 -0.04 3.22 2.74 1fvyA13 ARG 20 HD3 -0.05 -0.24 -0.20 -0.04 3.22 2.68 1fvyA13 VAL 21 H 0.04 0.06 -0.47 -0.55 8.24 7.31 1fvyA13 VAL 21 HA 0.07 0.11 0.39 -0.75 4.13 3.94 1fvyA13 VAL 21 HB 0.04 0.12 0.21 -0.04 2.12 2.45 1fvyA13 VAL 21 HG13 0.03 0.00 -0.06 -0.04 0.97 0.90 1fvyA13 VAL 21 HG23 0.02 0.03 0.10 -0.04 0.95 1.05 1fvyA13 GLU 22 H 0.07 0.39 -0.03 -0.55 8.60 8.49 1fvyA13 GLU 22 HA 0.05 0.05 0.42 -0.75 4.29 4.05 1fvyA13 GLU 22 HB2 0.05 -0.02 0.08 -0.04 2.09 2.15 1fvyA13 GLU 22 HB3 0.05 0.01 0.11 -0.04 1.99 2.12 1fvyA13 GLU 22 HG2 0.10 0.11 0.21 -0.04 2.34 2.72 1fvyA13 GLU 22 HG3 0.12 0.00 -0.06 -0.04 2.34 2.36 1fvyA13 TRP 23 H 0.28 0.43 -0.32 -0.55 7.97 7.81 1fvyA13 TRP 23 HA -0.01 -0.02 0.49 -0.75 4.62 4.33 1fvyA13 TRP 23 HB2 -0.03 0.07 0.12 -0.04 3.23 3.35 1fvyA13 TRP 23 HB3 -0.04 0.06 0.15 -0.04 3.23 3.37 1fvyA13 TRP 23 HD1 -0.00 -0.04 0.01 -0.04 7.22 7.15 1fvyA13 TRP 23 HE1 0.03 -0.02 0.02 -0.04 10.20 10.19 1fvyA13 TRP 23 HE3 -0.01 0.09 -0.38 -0.04 7.59 7.25 1fvyA13 TRP 23 HZ2 0.04 -0.06 -0.01 -0.04 7.44 7.37 1fvyA13 TRP 23 HZ3 0.00 0.14 -0.09 -0.04 7.13 7.15 1fvyA13 TRP 23 HH2 0.02 -0.07 -0.12 -0.04 7.19 6.98 1fvyA13 LEU 24 H 0.28 0.52 -0.20 -0.55 8.37 8.42 1fvyA13 LEU 24 HA 0.10 0.06 0.51 -0.75 4.35 4.27 1fvyA13 LEU 24 HB2 0.17 0.15 0.19 -0.04 1.64 2.11 1fvyA13 LEU 24 HB3 0.15 -0.07 0.18 -0.04 1.64 1.85 1fvyA13 LEU 24 HG 0.58 -0.06 0.06 -0.04 1.64 2.19 1fvyA13 LEU 24 HD13 0.15 0.02 0.04 -0.04 0.93 1.11 1fvyA13 LEU 24 HD23 0.36 0.01 -0.02 -0.04 0.89 1.21 1fvyA13 ARG 25 H -0.03 0.09 -0.74 -0.55 8.46 7.22 1fvyA13 ARG 25 HA -0.04 0.16 0.78 -0.75 4.34 4.49 1fvyA13 ARG 25 HB2 -0.01 -0.03 -0.03 -0.04 1.90 1.79 1fvyA13 ARG 25 HB3 0.01 0.05 -0.05 -0.04 1.80 1.77 1fvyA13 ARG 25 HG2 0.03 0.11 -0.02 -0.04 1.67 1.74 1fvyA13 ARG 25 HG3 0.02 -0.00 0.07 -0.04 1.67 1.72 1fvyA13 ARG 25 HD2 0.01 0.02 0.19 -0.04 3.22 3.40 1fvyA13 ARG 25 HD3 -0.01 -0.01 -0.05 -0.04 3.22 3.12 1fvyA13 LYS 26 H -0.05 0.58 0.23 -0.55 8.42 8.62 1fvyA13 LYS 26 HA -0.06 0.08 0.52 -0.75 4.32 4.10 1fvyA13 LYS 26 HB2 -0.03 -0.01 0.12 -0.04 1.87 1.90 1fvyA13 LYS 26 HB3 -0.03 0.19 0.24 -0.04 1.79 2.15 1fvyA13 LYS 26 HG2 -0.07 -0.05 -0.12 -0.04 1.46 1.17 1fvyA13 LYS 26 HG3 -0.02 -0.02 -0.02 -0.04 1.46 1.35 1fvyA13 LYS 26 HD2 -0.15 -0.00 0.16 -0.04 1.69 1.66 1fvyA13 LYS 26 HD3 -0.18 -0.04 -0.23 -0.04 1.68 1.18 1fvyA13 LYS 26 HE2 0.03 -0.03 -0.09 -0.04 2.99 2.85 1fvyA13 LYS 26 HE3 0.06 -0.01 -0.52 -0.04 2.99 2.47 1fvyA13 LYS 27 H -0.29 0.23 -0.17 -0.55 8.42 7.63 1fvyA13 LYS 27 HA -0.29 0.01 0.42 -0.75 4.32 3.70 1fvyA13 LYS 27 HB2 -0.67 0.31 0.21 -0.04 1.87 1.68 1fvyA13 LYS 27 HB3 -0.49 0.00 0.02 -0.04 1.79 1.28 1fvyA13 LYS 27 HG2 -0.54 -0.07 0.08 -0.04 1.46 0.88 1fvyA13 LYS 27 HG3 -1.41 0.02 0.13 -0.04 1.46 0.16 1fvyA13 LYS 27 HD2 -1.00 -0.02 0.01 -0.04 1.69 0.64 1fvyA13 LYS 27 HD3 -2.32 0.09 0.02 -0.04 1.68 -0.58 1fvyA13 LYS 27 HE2 -0.42 -0.00 -0.06 -0.04 2.99 2.46 1fvyA13 LYS 27 HE3 -0.28 -0.05 -0.03 -0.04 2.99 2.60 1fvyA13 LEU 28 H -0.21 0.16 -0.16 -0.55 8.37 7.62 1fvyA13 LEU 28 HA -0.11 0.04 0.32 -0.75 4.35 3.85 1fvyA13 LEU 28 HB2 -0.07 0.01 0.03 -0.04 1.64 1.57 1fvyA13 LEU 28 HB3 -0.11 -0.02 0.06 -0.04 1.64 1.52 1fvyA13 LEU 28 HG -0.09 0.05 -0.04 -0.04 1.64 1.52 1fvyA13 LEU 28 HD13 -0.04 -0.01 -0.14 -0.04 0.93 0.70 1fvyA13 LEU 28 HD23 -0.07 -0.02 -0.02 -0.04 0.89 0.74 1fvyA13 GLN 29 H -0.10 0.08 -0.64 -0.55 8.47 7.27 1fvyA13 GLN 29 HA -0.04 0.06 0.48 -0.75 4.36 4.10 1fvyA13 GLN 29 HB2 -0.06 -0.01 0.16 -0.04 2.15 2.20 1fvyA13 GLN 29 HB3 -0.04 -0.04 0.00 -0.04 2.02 1.90 1fvyA13 GLN 29 HG2 -0.03 -0.02 -0.01 -0.04 2.40 2.29 1fvyA13 GLN 29 HG3 -0.05 0.13 0.02 -0.04 2.39 2.45 1fvyA13 GLN 29 HE21 -0.04 0.11 -0.43 -0.04 6.97 6.57 1fvyA13 GLN 29 HE22 -0.02 -0.07 -0.11 -0.04 7.69 7.46 1fvyA13 ASP 30 H -0.08 0.50 -0.01 -0.55 8.40 8.26 1fvyA13 ASP 30 HA -0.04 0.08 0.67 -0.75 4.63 4.58 1fvyA13 ASP 30 HB2 -0.08 0.08 0.22 -0.04 2.71 2.89 1fvyA13 ASP 30 HB3 -0.04 -0.05 0.01 -0.04 2.70 2.58 1fvyA13 VAL 31 H -0.09 0.36 0.13 -0.55 8.24 8.09 1fvyA13 VAL 31 HA -0.07 0.01 0.17 -0.75 4.13 3.49 1fvyA13 VAL 31 HB -0.04 0.22 -0.04 -0.04 2.12 2.23 1fvyA13 VAL 31 HG13 -0.04 -0.03 0.02 -0.04 0.97 0.87 1fvyA13 VAL 31 HG23 -0.06 -0.01 -0.30 -0.04 0.95 0.54