============================================================================= 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 -5.430 1.039 6.181 -99.200 -91.000 HIS 14 0.900 -2.617 -4.522 -4.625 -99.200 -91.000 TRP 23 1.040 2.423 0.085 -2.849 -99.200 -91.000 TRP6 23 1.020 0.707 0.782 -1.360 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fvyA7 SER 1 HA 0.00 -0.08 0.14 -0.75 4.49 3.81 1fvyA7 SER 1 HB2 0.00 -0.00 0.00 -0.04 3.95 3.92 1fvyA7 SER 1 HB3 0.01 0.01 -0.01 -0.04 3.93 3.89 1fvyA7 VAL 2 H 0.01 0.04 -0.05 -0.55 8.24 7.69 1fvyA7 VAL 2 HA 0.01 0.24 0.79 -0.75 4.13 4.41 1fvyA7 VAL 2 HB 0.03 -0.13 0.16 -0.04 2.12 2.14 1fvyA7 VAL 2 HG13 0.02 0.04 -0.20 -0.04 0.97 0.78 1fvyA7 VAL 2 HG23 0.02 0.04 -0.07 -0.04 0.95 0.90 1fvyA7 SER 3 H 0.02 0.09 0.16 -0.55 8.46 8.18 1fvyA7 SER 3 HA 0.01 0.30 0.87 -0.75 4.49 4.91 1fvyA7 SER 3 HB2 0.03 -0.06 0.14 -0.04 3.95 4.01 1fvyA7 SER 3 HB3 0.02 -0.09 0.13 -0.04 3.93 3.94 1fvyA7 GLU 4 H 0.00 0.24 0.16 -0.55 8.60 8.46 1fvyA7 GLU 4 HA -0.00 0.12 0.40 -0.75 4.29 4.06 1fvyA7 GLU 4 HB2 -0.00 0.03 0.18 -0.04 2.09 2.26 1fvyA7 GLU 4 HB3 -0.01 0.04 0.03 -0.04 1.99 2.01 1fvyA7 GLU 4 HG2 0.00 0.03 0.05 -0.04 2.34 2.38 1fvyA7 GLU 4 HG3 -0.00 0.05 0.03 -0.04 2.34 2.38 1fvyA7 ILE 5 H -0.01 0.06 -0.15 -0.55 8.25 7.60 1fvyA7 ILE 5 HA -0.12 0.14 0.41 -0.75 4.18 3.86 1fvyA7 ILE 5 HB 0.02 -0.09 0.11 -0.04 1.89 1.89 1fvyA7 ILE 5 HG12 0.02 0.09 0.03 -0.04 1.49 1.59 1fvyA7 ILE 5 HG13 -0.01 -0.02 0.03 -0.04 1.21 1.16 1fvyA7 ILE 5 HG23 0.09 0.03 -0.07 -0.04 0.93 0.95 1fvyA7 ILE 5 HD13 0.02 -0.01 0.05 -0.04 0.88 0.90 1fvyA7 GLN 6 H 0.02 0.01 -0.19 -0.55 8.47 7.76 1fvyA7 GLN 6 HA 0.24 0.09 0.38 -0.75 4.36 4.32 1fvyA7 GLN 6 HB2 0.09 0.05 0.11 -0.04 2.15 2.36 1fvyA7 GLN 6 HB3 0.04 -0.14 0.20 -0.04 2.02 2.08 1fvyA7 GLN 6 HG2 0.05 -0.00 0.03 -0.04 2.40 2.43 1fvyA7 GLN 6 HG3 0.06 0.05 -0.21 -0.04 2.39 2.24 1fvyA7 GLN 6 HE21 0.14 -0.11 0.11 -0.04 6.97 7.07 1fvyA7 GLN 6 HE22 0.10 0.06 -0.00 -0.04 7.69 7.80 1fvyA7 LEU 7 H -0.01 0.43 -0.34 -0.55 8.37 7.91 1fvyA7 LEU 7 HA 0.02 0.01 0.35 -0.75 4.35 3.98 1fvyA7 LEU 7 HB2 0.01 0.09 0.09 -0.04 1.64 1.78 1fvyA7 LEU 7 HB3 0.01 0.14 0.10 -0.04 1.64 1.85 1fvyA7 LEU 7 HG 0.02 -0.03 0.03 -0.04 1.64 1.62 1fvyA7 LEU 7 HD13 0.01 -0.01 -0.07 -0.04 0.93 0.82 1fvyA7 LEU 7 HD23 0.04 0.00 -0.11 -0.04 0.89 0.78 1fvyA7 MET 8 H -0.07 0.41 -0.25 -0.55 8.47 8.01 1fvyA7 MET 8 HA 0.18 0.04 0.35 -0.75 4.52 4.34 1fvyA7 MET 8 HB2 -0.28 0.15 0.17 -0.04 2.15 2.15 1fvyA7 MET 8 HB3 0.06 -0.01 0.02 -0.04 2.03 2.06 1fvyA7 MET 8 HG2 0.04 -0.03 0.02 -0.04 2.63 2.62 1fvyA7 MET 8 HG3 -0.03 0.20 0.14 -0.04 2.56 2.84 1fvyA7 MET 8 HE3 -0.03 -0.01 -0.02 -0.04 2.10 2.01 1fvyA7 HIS 9 H -0.25 0.31 -0.20 -0.55 8.41 7.72 1fvyA7 HIS 9 HA 0.08 0.05 0.36 -0.75 4.63 4.36 1fvyA7 HIS 9 HB2 0.04 0.11 0.18 -0.04 3.26 3.54 1fvyA7 HIS 9 HB3 0.03 -0.02 0.02 -0.04 3.20 3.19 1fvyA7 HIS 9 HD2 0.08 0.03 -0.04 -0.04 6.97 6.99 1fvyA7 HIS 9 HE1 0.03 -0.07 -0.08 -0.04 7.75 7.59 1fvyA7 ASN 10 H 0.10 0.57 -0.16 -0.55 8.53 8.50 1fvyA7 ASN 10 HA 0.05 0.00 0.38 -0.75 4.76 4.44 1fvyA7 ASN 10 HB2 0.04 0.10 0.18 -0.04 2.88 3.16 1fvyA7 ASN 10 HB3 0.01 -0.03 -0.01 -0.04 2.79 2.72 1fvyA7 ASN 10 HD21 0.04 0.01 -0.24 -0.04 7.03 6.81 1fvyA7 ASN 10 HD22 0.04 -0.06 -0.06 -0.04 7.74 7.62 1fvyA7 LEU 11 H 0.05 0.46 -0.34 -0.55 8.37 8.00 1fvyA7 LEU 11 HA 0.09 0.02 0.65 -0.75 4.35 4.36 1fvyA7 LEU 11 HB2 0.05 0.06 0.08 -0.04 1.64 1.79 1fvyA7 LEU 11 HB3 0.14 0.04 0.10 -0.04 1.64 1.89 1fvyA7 LEU 11 HG 0.10 -0.06 0.17 -0.04 1.64 1.80 1fvyA7 LEU 11 HD13 -0.15 -0.00 0.01 -0.04 0.93 0.74 1fvyA7 LEU 11 HD23 0.23 -0.01 0.02 -0.04 0.89 1.09 1fvyA7 GLY 12 H -0.09 0.38 -0.63 -0.55 8.43 7.54 1fvyA7 GLY 12 HA2 -1.26 0.10 0.81 -0.51 4.01 3.15 1fvyA7 GLY 12 HA3 -0.08 0.07 0.33 -0.51 4.01 3.83 1fvyA7 LYS 13 H -0.50 0.01 -0.15 -0.55 8.42 7.22 1fvyA7 LYS 13 HA -0.19 0.04 0.53 -0.75 4.32 3.95 1fvyA7 LYS 13 HB2 -0.06 -0.01 0.05 -0.04 1.87 1.81 1fvyA7 LYS 13 HB3 -0.06 0.13 -0.41 -0.04 1.79 1.41 1fvyA7 LYS 13 HG2 -0.04 0.02 -0.39 -0.04 1.46 1.01 1fvyA7 LYS 13 HG3 -0.02 0.00 -0.08 -0.04 1.46 1.32 1fvyA7 LYS 13 HD2 -0.02 -0.10 -0.01 -0.04 1.69 1.52 1fvyA7 LYS 13 HD3 0.06 -0.03 0.08 -0.04 1.68 1.75 1fvyA7 LYS 13 HE2 0.01 -0.06 -0.03 -0.04 2.99 2.87 1fvyA7 LYS 13 HE3 0.03 0.15 0.04 -0.04 2.99 3.17 1fvyA7 HIS 14 H -0.21 0.14 0.09 -0.55 8.41 7.89 1fvyA7 HIS 14 HA -0.08 0.09 0.33 -0.75 4.63 4.22 1fvyA7 HIS 14 HB2 -0.09 0.05 -0.01 -0.04 3.26 3.17 1fvyA7 HIS 14 HB3 -0.09 0.08 0.13 -0.04 3.20 3.27 1fvyA7 HIS 14 HD2 -0.20 0.29 0.20 -0.04 6.97 7.22 1fvyA7 HIS 14 HE1 -0.27 0.03 -0.01 -0.04 7.75 7.46 1fvyA7 LEU 15 H -1.10 0.01 -0.34 -0.55 8.37 6.38 1fvyA7 LEU 15 HA -0.11 0.06 0.25 -0.75 4.35 3.79 1fvyA7 LEU 15 HB2 -0.24 -0.27 -0.11 -0.04 1.64 0.98 1fvyA7 LEU 15 HB3 -0.17 0.01 -0.10 -0.04 1.64 1.34 1fvyA7 LEU 15 HG -0.91 0.06 -0.07 -0.04 1.64 0.68 1fvyA7 LEU 15 HD13 -0.78 0.00 -0.38 -0.04 0.93 -0.26 1fvyA7 LEU 15 HD23 -0.58 0.04 -0.31 -0.04 0.89 -0.00 1fvyA7 ASN 16 H -0.12 0.00 -0.22 -0.55 8.53 7.64 1fvyA7 ASN 16 HA -0.03 0.22 0.56 -0.75 4.76 4.75 1fvyA7 ASN 16 HB2 -0.03 0.29 -0.10 -0.04 2.88 3.00 1fvyA7 ASN 16 HB3 -0.03 -0.40 0.04 -0.04 2.79 2.37 1fvyA7 ASN 16 HD21 -0.01 -0.42 0.07 -0.04 7.03 6.62 1fvyA7 ASN 16 HD22 -0.01 0.09 -0.03 -0.04 7.74 7.75 1fvyA7 SER 17 H -0.04 -0.24 0.11 -0.55 8.46 7.74 1fvyA7 SER 17 HA -0.03 0.22 0.53 -0.75 4.49 4.46 1fvyA7 SER 17 HB2 -0.01 -0.08 -0.17 -0.04 3.95 3.65 1fvyA7 SER 17 HB3 -0.01 0.03 0.04 -0.04 3.93 3.94 1fvyA7 MET 18 H -0.01 0.16 0.20 -0.55 8.47 8.28 1fvyA7 MET 18 HA 0.01 0.22 0.70 -0.75 4.52 4.70 1fvyA7 MET 18 HB2 0.00 0.02 0.14 -0.04 2.15 2.27 1fvyA7 MET 18 HB3 0.01 0.05 0.00 -0.04 2.03 2.05 1fvyA7 MET 18 HG2 0.01 -0.01 0.11 -0.04 2.63 2.70 1fvyA7 MET 18 HG3 0.01 0.05 0.02 -0.04 2.56 2.60 1fvyA7 MET 18 HE3 0.01 0.01 0.01 -0.04 2.10 2.09 1fvyA7 GLU 19 H -0.01 -0.12 0.02 -0.55 8.60 7.93 1fvyA7 GLU 19 HA 0.04 0.14 0.40 -0.75 4.29 4.12 1fvyA7 GLU 19 HB2 -0.06 -0.16 0.01 -0.04 2.09 1.83 1fvyA7 GLU 19 HB3 -0.02 0.12 -0.03 -0.04 1.99 2.02 1fvyA7 GLU 19 HG2 -0.01 -0.14 0.04 -0.04 2.34 2.20 1fvyA7 GLU 19 HG3 -0.01 0.16 -0.06 -0.04 2.34 2.38 1fvyA7 ARG 20 H -0.05 0.03 -0.36 -0.55 8.46 7.53 1fvyA7 ARG 20 HA -0.04 0.08 0.29 -0.75 4.34 3.92 1fvyA7 ARG 20 HB2 -0.05 0.33 -0.09 -0.04 1.90 2.05 1fvyA7 ARG 20 HB3 -0.22 -0.13 -0.27 -0.04 1.80 1.14 1fvyA7 ARG 20 HG2 -0.02 -0.17 -0.06 -0.04 1.67 1.38 1fvyA7 ARG 20 HG3 -0.04 0.11 -0.00 -0.04 1.67 1.70 1fvyA7 ARG 20 HD2 -0.15 -0.13 -0.15 -0.04 3.22 2.74 1fvyA7 ARG 20 HD3 -0.06 -0.24 -0.18 -0.04 3.22 2.70 1fvyA7 VAL 21 H 0.03 0.05 -0.40 -0.55 8.24 7.38 1fvyA7 VAL 21 HA 0.07 0.09 0.36 -0.75 4.13 3.90 1fvyA7 VAL 21 HB 0.03 0.13 0.22 -0.04 2.12 2.46 1fvyA7 VAL 21 HG13 0.03 0.00 -0.07 -0.04 0.97 0.89 1fvyA7 VAL 21 HG23 0.02 0.03 0.10 -0.04 0.95 1.05 1fvyA7 GLU 22 H 0.08 0.39 -0.09 -0.55 8.60 8.43 1fvyA7 GLU 22 HA 0.05 0.06 0.46 -0.75 4.29 4.11 1fvyA7 GLU 22 HB2 0.05 -0.01 0.05 -0.04 2.09 2.14 1fvyA7 GLU 22 HB3 0.05 0.01 0.11 -0.04 1.99 2.12 1fvyA7 GLU 22 HG2 0.10 0.09 0.22 -0.04 2.34 2.72 1fvyA7 GLU 22 HG3 0.12 0.02 0.02 -0.04 2.34 2.46 1fvyA7 TRP 23 H 0.28 0.54 -0.10 -0.55 7.97 8.15 1fvyA7 TRP 23 HA -0.01 -0.04 0.34 -0.75 4.62 4.16 1fvyA7 TRP 23 HB2 -0.02 0.05 0.14 -0.04 3.23 3.35 1fvyA7 TRP 23 HB3 -0.03 0.05 0.16 -0.04 3.23 3.36 1fvyA7 TRP 23 HD1 0.00 -0.03 0.01 -0.04 7.22 7.16 1fvyA7 TRP 23 HE1 0.04 -0.01 0.01 -0.04 10.20 10.20 1fvyA7 TRP 23 HE3 -0.01 0.11 -0.32 -0.04 7.59 7.33 1fvyA7 TRP 23 HZ2 0.04 -0.06 0.01 -0.04 7.44 7.39 1fvyA7 TRP 23 HZ3 0.02 0.01 -0.08 -0.04 7.13 7.04 1fvyA7 TRP 23 HH2 0.02 -0.05 -0.09 -0.04 7.19 7.03 1fvyA7 LEU 24 H 0.32 0.52 -0.35 -0.55 8.37 8.32 1fvyA7 LEU 24 HA 0.08 0.02 0.43 -0.75 4.35 4.11 1fvyA7 LEU 24 HB2 0.16 0.17 0.15 -0.04 1.64 2.07 1fvyA7 LEU 24 HB3 0.13 -0.07 0.10 -0.04 1.64 1.75 1fvyA7 LEU 24 HG 0.56 -0.02 0.08 -0.04 1.64 2.22 1fvyA7 LEU 24 HD13 0.14 0.01 -0.02 -0.04 0.93 1.02 1fvyA7 LEU 24 HD23 0.34 -0.02 0.04 -0.04 0.89 1.21 1fvyA7 ARG 25 H -0.01 0.38 -0.44 -0.55 8.46 7.84 1fvyA7 ARG 25 HA -0.05 0.17 0.93 -0.75 4.34 4.63 1fvyA7 ARG 25 HB2 -0.02 -0.03 0.03 -0.04 1.90 1.84 1fvyA7 ARG 25 HB3 -0.01 -0.02 0.07 -0.04 1.80 1.80 1fvyA7 ARG 25 HG2 0.02 -0.02 -0.13 -0.04 1.67 1.51 1fvyA7 ARG 25 HG3 0.03 0.18 0.20 -0.04 1.67 2.03 1fvyA7 ARG 25 HD2 0.01 -0.04 -0.01 -0.04 3.22 3.14 1fvyA7 ARG 25 HD3 0.02 -0.01 -0.04 -0.04 3.22 3.15 1fvyA7 LYS 26 H -0.06 0.65 0.24 -0.55 8.42 8.70 1fvyA7 LYS 26 HA -0.07 0.10 0.58 -0.75 4.32 4.17 1fvyA7 LYS 26 HB2 -0.05 -0.02 0.11 -0.04 1.87 1.87 1fvyA7 LYS 26 HB3 -0.03 0.01 0.08 -0.04 1.79 1.81 1fvyA7 LYS 26 HG2 -0.00 -0.03 -0.06 -0.04 1.46 1.32 1fvyA7 LYS 26 HG3 -0.00 0.08 0.02 -0.04 1.46 1.52 1fvyA7 LYS 26 HD2 0.02 -0.11 -0.54 -0.04 1.69 1.02 1fvyA7 LYS 26 HD3 -0.15 -0.01 -0.05 -0.04 1.68 1.42 1fvyA7 LYS 26 HE2 -0.08 -0.04 -0.36 -0.04 2.99 2.46 1fvyA7 LYS 26 HE3 0.01 -0.02 -0.12 -0.04 2.99 2.82 1fvyA7 LYS 27 H -0.30 0.30 -0.38 -0.55 8.42 7.48 1fvyA7 LYS 27 HA -0.35 0.02 0.39 -0.75 4.32 3.63 1fvyA7 LYS 27 HB2 -0.69 0.26 0.14 -0.04 1.87 1.54 1fvyA7 LYS 27 HB3 -0.49 -0.03 -0.00 -0.04 1.79 1.23 1fvyA7 LYS 27 HG2 -0.77 -0.09 0.08 -0.04 1.46 0.64 1fvyA7 LYS 27 HG3 -2.45 0.15 0.09 -0.04 1.46 -0.80 1fvyA7 LYS 27 HD2 -0.61 0.00 -0.00 -0.04 1.69 1.03 1fvyA7 LYS 27 HD3 -0.99 0.02 -0.01 -0.04 1.68 0.66 1fvyA7 LYS 27 HE2 -0.18 -0.00 -0.05 -0.04 2.99 2.71 1fvyA7 LYS 27 HE3 -0.30 -0.03 -0.16 -0.04 2.99 2.46 1fvyA7 LEU 28 H -0.20 0.22 -0.14 -0.55 8.37 7.70 1fvyA7 LEU 28 HA -0.11 0.01 0.35 -0.75 4.35 3.85 1fvyA7 LEU 28 HB2 -0.07 0.03 0.02 -0.04 1.64 1.58 1fvyA7 LEU 28 HB3 -0.11 -0.01 0.08 -0.04 1.64 1.56 1fvyA7 LEU 28 HG -0.10 -0.09 0.04 -0.04 1.64 1.45 1fvyA7 LEU 28 HD13 -0.05 0.01 -0.15 -0.04 0.93 0.69 1fvyA7 LEU 28 HD23 -0.08 0.00 0.05 -0.04 0.89 0.82 1fvyA7 GLN 29 H -0.10 0.06 -0.50 -0.55 8.47 7.39 1fvyA7 GLN 29 HA -0.04 0.05 0.37 -0.75 4.36 3.98 1fvyA7 GLN 29 HB2 -0.06 0.03 0.16 -0.04 2.15 2.24 1fvyA7 GLN 29 HB3 -0.04 -0.01 0.00 -0.04 2.02 1.93 1fvyA7 GLN 29 HG2 -0.04 -0.00 0.01 -0.04 2.40 2.33 1fvyA7 GLN 29 HG3 -0.05 0.01 0.03 -0.04 2.39 2.33 1fvyA7 GLN 29 HE21 -0.05 0.34 -0.17 -0.04 6.97 7.06 1fvyA7 GLN 29 HE22 -0.03 -0.07 -0.15 -0.04 7.69 7.39 1fvyA7 ASP 30 H -0.08 0.54 -0.09 -0.55 8.40 8.23 1fvyA7 ASP 30 HA -0.03 0.02 0.50 -0.75 4.63 4.37 1fvyA7 ASP 30 HB2 -0.08 0.10 0.19 -0.04 2.71 2.89 1fvyA7 ASP 30 HB3 -0.03 -0.05 -0.01 -0.04 2.70 2.57 1fvyA7 VAL 31 H -0.08 0.54 -0.04 -0.55 8.24 8.12 1fvyA7 VAL 31 HA -0.03 0.18 0.60 -0.75 4.13 4.13 1fvyA7 VAL 31 HB -0.03 -0.04 0.03 -0.04 2.12 2.04 1fvyA7 VAL 31 HG13 -0.01 -0.01 -0.17 -0.04 0.97 0.73 1fvyA7 VAL 31 HG23 -0.07 -0.02 0.01 -0.04 0.95 0.83