============================================================================= 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 -3.574 0.775 5.374 -99.200 -91.000 HIS 14 0.900 -2.819 -5.868 -4.993 -99.200 -91.000 TRP 23 1.040 1.775 -0.255 -3.757 -99.200 -91.000 TRP6 23 1.020 -0.215 0.304 -2.585 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fvyA3 SER 1 HA 0.01 -0.05 0.15 -0.75 4.49 3.85 1fvyA3 SER 1 HB2 0.01 -0.01 0.10 -0.04 3.95 4.00 1fvyA3 SER 1 HB3 0.01 0.00 0.08 -0.04 3.93 3.99 1fvyA3 VAL 2 H 0.02 0.07 -0.05 -0.55 8.24 7.73 1fvyA3 VAL 2 HA 0.02 0.21 0.75 -0.75 4.13 4.35 1fvyA3 VAL 2 HB 0.03 -0.17 0.15 -0.04 2.12 2.09 1fvyA3 VAL 2 HG13 0.03 0.05 -0.22 -0.04 0.97 0.78 1fvyA3 VAL 2 HG23 0.03 0.06 -0.12 -0.04 0.95 0.88 1fvyA3 SER 3 H 0.03 0.05 0.16 -0.55 8.46 8.15 1fvyA3 SER 3 HA 0.01 0.32 0.89 -0.75 4.49 4.96 1fvyA3 SER 3 HB2 0.01 0.04 0.16 -0.04 3.95 4.13 1fvyA3 SER 3 HB3 0.02 0.13 -0.01 -0.04 3.93 4.03 1fvyA3 GLU 4 H 0.00 0.23 0.16 -0.55 8.60 8.44 1fvyA3 GLU 4 HA -0.01 0.12 0.36 -0.75 4.29 4.01 1fvyA3 GLU 4 HB2 -0.01 0.01 0.18 -0.04 2.09 2.24 1fvyA3 GLU 4 HB3 -0.02 0.03 0.04 -0.04 1.99 1.99 1fvyA3 GLU 4 HG2 -0.01 0.02 0.06 -0.04 2.34 2.36 1fvyA3 GLU 4 HG3 -0.02 0.05 0.03 -0.04 2.34 2.36 1fvyA3 ILE 5 H -0.01 0.02 -0.20 -0.55 8.25 7.51 1fvyA3 ILE 5 HA -0.14 0.17 0.48 -0.75 4.18 3.94 1fvyA3 ILE 5 HB 0.03 -0.11 0.12 -0.04 1.89 1.88 1fvyA3 ILE 5 HG12 0.01 0.09 0.02 -0.04 1.49 1.57 1fvyA3 ILE 5 HG13 -0.03 -0.01 -0.03 -0.04 1.21 1.10 1fvyA3 ILE 5 HG23 0.12 0.03 -0.08 -0.04 0.93 0.96 1fvyA3 ILE 5 HD13 0.01 -0.01 0.04 -0.04 0.88 0.88 1fvyA3 GLN 6 H 0.03 0.01 -0.05 -0.55 8.47 7.91 1fvyA3 GLN 6 HA 0.25 0.11 0.39 -0.75 4.36 4.35 1fvyA3 GLN 6 HB2 0.09 0.07 0.13 -0.04 2.15 2.39 1fvyA3 GLN 6 HB3 0.05 -0.26 0.21 -0.04 2.02 1.98 1fvyA3 GLN 6 HG2 0.05 0.03 0.02 -0.04 2.40 2.46 1fvyA3 GLN 6 HG3 0.07 0.05 -0.24 -0.04 2.39 2.23 1fvyA3 GLN 6 HE21 0.15 -0.10 0.12 -0.04 6.97 7.10 1fvyA3 GLN 6 HE22 0.10 0.06 0.00 -0.04 7.69 7.81 1fvyA3 LEU 7 H 0.01 0.60 -0.22 -0.55 8.37 8.22 1fvyA3 LEU 7 HA 0.05 0.03 0.36 -0.75 4.35 4.03 1fvyA3 LEU 7 HB2 0.03 0.02 0.01 -0.04 1.64 1.65 1fvyA3 LEU 7 HB3 0.02 0.08 0.02 -0.04 1.64 1.72 1fvyA3 LEU 7 HG 0.05 -0.03 0.03 -0.04 1.64 1.65 1fvyA3 LEU 7 HD13 0.03 -0.02 -0.07 -0.04 0.93 0.83 1fvyA3 LEU 7 HD23 0.07 0.01 -0.17 -0.04 0.89 0.76 1fvyA3 MET 8 H -0.05 0.30 -0.36 -0.55 8.47 7.82 1fvyA3 MET 8 HA 0.33 0.05 0.32 -0.75 4.52 4.47 1fvyA3 MET 8 HB2 0.01 -0.04 0.08 -0.04 2.15 2.16 1fvyA3 MET 8 HB3 -0.08 0.18 0.21 -0.04 2.03 2.30 1fvyA3 MET 8 HG2 -0.68 0.19 0.07 -0.04 2.63 2.17 1fvyA3 MET 8 HG3 0.02 -0.03 -0.22 -0.04 2.56 2.29 1fvyA3 MET 8 HE3 0.02 -0.02 0.04 -0.04 2.10 2.10 1fvyA3 HIS 9 H -0.14 0.28 -0.32 -0.55 8.41 7.69 1fvyA3 HIS 9 HA 0.11 0.07 0.38 -0.75 4.63 4.43 1fvyA3 HIS 9 HB2 0.05 0.12 0.17 -0.04 3.26 3.56 1fvyA3 HIS 9 HB3 0.04 -0.03 0.01 -0.04 3.20 3.18 1fvyA3 HIS 9 HD2 0.04 -0.14 -0.16 -0.04 6.97 6.66 1fvyA3 HIS 9 HE1 0.05 0.03 0.00 -0.04 7.75 7.79 1fvyA3 ASN 10 H 0.13 0.47 -0.13 -0.55 8.53 8.46 1fvyA3 ASN 10 HA 0.07 0.01 0.37 -0.75 4.76 4.46 1fvyA3 ASN 10 HB2 0.07 0.09 0.18 -0.04 2.88 3.17 1fvyA3 ASN 10 HB3 0.05 -0.02 -0.02 -0.04 2.79 2.76 1fvyA3 ASN 10 HD21 0.07 0.04 -0.23 -0.04 7.03 6.87 1fvyA3 ASN 10 HD22 0.06 -0.07 -0.07 -0.04 7.74 7.61 1fvyA3 LEU 11 H 0.09 0.53 -0.23 -0.55 8.37 8.21 1fvyA3 LEU 11 HA 0.12 0.07 0.68 -0.75 4.35 4.48 1fvyA3 LEU 11 HB2 0.07 -0.00 0.04 -0.04 1.64 1.70 1fvyA3 LEU 11 HB3 0.14 0.05 0.12 -0.04 1.64 1.91 1fvyA3 LEU 11 HG 0.16 -0.06 0.15 -0.04 1.64 1.85 1fvyA3 LEU 11 HD13 -0.09 0.00 0.00 -0.04 0.93 0.80 1fvyA3 LEU 11 HD23 0.09 -0.01 0.03 -0.04 0.89 0.96 1fvyA3 GLY 12 H -0.09 0.37 -0.71 -0.55 8.43 7.46 1fvyA3 GLY 12 HA2 -1.45 0.04 0.77 -0.51 4.01 2.86 1fvyA3 GLY 12 HA3 -0.15 0.20 0.36 -0.51 4.01 3.91 1fvyA3 LYS 13 H -0.50 0.08 -0.07 -0.55 8.42 7.37 1fvyA3 LYS 13 HA -0.20 0.04 0.53 -0.75 4.32 3.94 1fvyA3 LYS 13 HB2 -0.06 -0.02 0.14 -0.04 1.87 1.90 1fvyA3 LYS 13 HB3 -0.05 0.10 -0.02 -0.04 1.79 1.79 1fvyA3 LYS 13 HG2 -0.00 0.01 -0.04 -0.04 1.46 1.39 1fvyA3 LYS 13 HG3 -0.04 0.01 -0.22 -0.04 1.46 1.17 1fvyA3 LYS 13 HD2 0.05 0.29 0.04 -0.04 1.69 2.03 1fvyA3 LYS 13 HD3 0.00 -0.12 -0.23 -0.04 1.68 1.30 1fvyA3 LYS 13 HE2 -0.01 -0.03 -0.06 -0.04 2.99 2.85 1fvyA3 LYS 13 HE3 0.01 0.00 -0.03 -0.04 2.99 2.94 1fvyA3 HIS 14 H -1.06 -0.03 0.05 -0.55 8.41 6.83 1fvyA3 HIS 14 HA -0.08 0.26 0.77 -0.75 4.63 4.83 1fvyA3 HIS 14 HB2 -0.09 0.06 -0.03 -0.04 3.26 3.16 1fvyA3 HIS 14 HB3 -0.09 0.08 0.01 -0.04 3.20 3.16 1fvyA3 HIS 14 HD2 -0.16 0.12 0.01 -0.04 6.97 6.90 1fvyA3 HIS 14 HE1 -0.29 0.04 0.00 -0.04 7.75 7.46 1fvyA3 LEU 15 H -0.78 -0.04 -0.01 -0.55 8.37 6.99 1fvyA3 LEU 15 HA -0.07 0.09 0.28 -0.75 4.35 3.90 1fvyA3 LEU 15 HB2 -0.20 -0.30 -0.09 -0.04 1.64 1.01 1fvyA3 LEU 15 HB3 -0.14 0.05 -0.07 -0.04 1.64 1.44 1fvyA3 LEU 15 HG -0.71 0.08 0.01 -0.04 1.64 0.98 1fvyA3 LEU 15 HD13 -0.70 -0.02 -0.28 -0.04 0.93 -0.10 1fvyA3 LEU 15 HD23 -0.63 0.05 -0.25 -0.04 0.89 0.01 1fvyA3 ASN 16 H -0.10 -0.08 -0.30 -0.55 8.53 7.50 1fvyA3 ASN 16 HA -0.02 0.25 0.58 -0.75 4.76 4.81 1fvyA3 ASN 16 HB2 -0.02 0.25 -0.20 -0.04 2.88 2.88 1fvyA3 ASN 16 HB3 -0.02 -0.41 0.07 -0.04 2.79 2.38 1fvyA3 ASN 16 HD21 -0.00 0.00 0.01 -0.04 7.03 7.00 1fvyA3 ASN 16 HD22 -0.01 0.13 0.11 -0.04 7.74 7.94 1fvyA3 SER 17 H -0.03 -0.25 0.09 -0.55 8.46 7.72 1fvyA3 SER 17 HA -0.02 0.21 0.47 -0.75 4.49 4.39 1fvyA3 SER 17 HB2 -0.01 0.06 0.06 -0.04 3.95 4.01 1fvyA3 SER 17 HB3 -0.01 0.27 -0.02 -0.04 3.93 4.13 1fvyA3 MET 18 H -0.00 0.14 0.19 -0.55 8.47 8.25 1fvyA3 MET 18 HA 0.01 0.24 0.74 -0.75 4.52 4.75 1fvyA3 MET 18 HB2 0.01 0.00 0.12 -0.04 2.15 2.23 1fvyA3 MET 18 HB3 0.01 0.05 0.07 -0.04 2.03 2.13 1fvyA3 MET 18 HG2 0.00 -0.04 -0.11 -0.04 2.63 2.44 1fvyA3 MET 18 HG3 0.01 0.06 0.01 -0.04 2.56 2.60 1fvyA3 MET 18 HE3 0.00 0.05 -0.07 -0.04 2.10 2.03 1fvyA3 GLU 19 H -0.01 -0.13 0.05 -0.55 8.60 7.97 1fvyA3 GLU 19 HA 0.05 0.15 0.40 -0.75 4.29 4.13 1fvyA3 GLU 19 HB2 -0.04 -0.18 0.01 -0.04 2.09 1.84 1fvyA3 GLU 19 HB3 -0.00 0.12 -0.02 -0.04 1.99 2.05 1fvyA3 GLU 19 HG2 0.00 -0.13 0.05 -0.04 2.34 2.22 1fvyA3 GLU 19 HG3 0.00 0.15 -0.05 -0.04 2.34 2.40 1fvyA3 ARG 20 H -0.04 -0.01 -0.38 -0.55 8.46 7.48 1fvyA3 ARG 20 HA -0.04 0.08 0.31 -0.75 4.34 3.94 1fvyA3 ARG 20 HB2 -0.04 0.32 0.03 -0.04 1.90 2.16 1fvyA3 ARG 20 HB3 -0.21 -0.18 -0.21 -0.04 1.80 1.16 1fvyA3 ARG 20 HG2 -0.02 -0.12 -0.12 -0.04 1.67 1.37 1fvyA3 ARG 20 HG3 -0.04 0.14 -0.04 -0.04 1.67 1.69 1fvyA3 ARG 20 HD2 -0.13 -0.26 -0.30 -0.04 3.22 2.49 1fvyA3 ARG 20 HD3 -0.05 -0.20 -0.29 -0.04 3.22 2.64 1fvyA3 VAL 21 H 0.04 0.05 -0.43 -0.55 8.24 7.34 1fvyA3 VAL 21 HA 0.07 0.10 0.37 -0.75 4.13 3.92 1fvyA3 VAL 21 HB 0.04 0.13 0.20 -0.04 2.12 2.45 1fvyA3 VAL 21 HG13 0.03 0.00 -0.07 -0.04 0.97 0.89 1fvyA3 VAL 21 HG23 0.02 0.02 0.10 -0.04 0.95 1.05 1fvyA3 GLU 22 H 0.08 0.35 -0.08 -0.55 8.60 8.40 1fvyA3 GLU 22 HA 0.05 0.07 0.47 -0.75 4.29 4.12 1fvyA3 GLU 22 HB2 0.05 -0.01 0.07 -0.04 2.09 2.15 1fvyA3 GLU 22 HB3 0.05 0.02 0.10 -0.04 1.99 2.11 1fvyA3 GLU 22 HG2 0.12 0.13 0.20 -0.04 2.34 2.75 1fvyA3 GLU 22 HG3 0.11 -0.00 -0.07 -0.04 2.34 2.34 1fvyA3 TRP 23 H 0.28 0.50 -0.16 -0.55 7.97 8.04 1fvyA3 TRP 23 HA -0.01 -0.02 0.44 -0.75 4.62 4.27 1fvyA3 TRP 23 HB2 -0.02 0.07 0.14 -0.04 3.23 3.37 1fvyA3 TRP 23 HB3 -0.04 0.06 0.15 -0.04 3.23 3.36 1fvyA3 TRP 23 HD1 -0.01 -0.03 0.02 -0.04 7.22 7.16 1fvyA3 TRP 23 HE1 0.02 0.00 0.02 -0.04 10.20 10.20 1fvyA3 TRP 23 HE3 -0.02 0.12 -0.43 -0.04 7.59 7.22 1fvyA3 TRP 23 HZ2 0.03 -0.03 0.04 -0.04 7.44 7.43 1fvyA3 TRP 23 HZ3 -0.02 0.14 -0.05 -0.04 7.13 7.15 1fvyA3 TRP 23 HH2 -0.00 -0.06 -0.03 -0.04 7.19 7.06 1fvyA3 LEU 24 H 0.28 0.46 -0.35 -0.55 8.37 8.22 1fvyA3 LEU 24 HA 0.15 0.06 0.52 -0.75 4.35 4.32 1fvyA3 LEU 24 HB2 0.18 0.15 0.16 -0.04 1.64 2.10 1fvyA3 LEU 24 HB3 0.20 -0.08 0.17 -0.04 1.64 1.89 1fvyA3 LEU 24 HG 0.53 -0.03 0.06 -0.04 1.64 2.15 1fvyA3 LEU 24 HD13 0.17 -0.00 0.02 -0.04 0.93 1.08 1fvyA3 LEU 24 HD23 0.45 -0.01 -0.08 -0.04 0.89 1.21 1fvyA3 ARG 25 H -0.02 0.20 -0.66 -0.55 8.46 7.43 1fvyA3 ARG 25 HA -0.03 0.16 0.82 -0.75 4.34 4.54 1fvyA3 ARG 25 HB2 -0.01 -0.04 -0.01 -0.04 1.90 1.80 1fvyA3 ARG 25 HB3 0.01 0.06 -0.01 -0.04 1.80 1.82 1fvyA3 ARG 25 HG2 0.03 0.10 0.02 -0.04 1.67 1.78 1fvyA3 ARG 25 HG3 0.03 0.05 0.11 -0.04 1.67 1.82 1fvyA3 ARG 25 HD2 0.01 0.01 0.22 -0.04 3.22 3.43 1fvyA3 ARG 25 HD3 -0.00 -0.03 0.00 -0.04 3.22 3.15 1fvyA3 LYS 26 H -0.05 0.61 0.24 -0.55 8.42 8.66 1fvyA3 LYS 26 HA -0.07 -0.00 0.52 -0.75 4.32 4.02 1fvyA3 LYS 26 HB2 -0.05 -0.02 0.09 -0.04 1.87 1.85 1fvyA3 LYS 26 HB3 -0.03 0.03 0.10 -0.04 1.79 1.84 1fvyA3 LYS 26 HG2 -0.02 -0.01 -0.03 -0.04 1.46 1.37 1fvyA3 LYS 26 HG3 -0.01 0.20 0.13 -0.04 1.46 1.73 1fvyA3 LYS 26 HD2 -0.16 -0.06 0.08 -0.04 1.69 1.50 1fvyA3 LYS 26 HD3 -0.13 -0.01 -0.39 -0.04 1.68 1.11 1fvyA3 LYS 26 HE2 0.01 -0.01 -0.11 -0.04 2.99 2.84 1fvyA3 LYS 26 HE3 0.06 -0.07 -0.39 -0.04 2.99 2.55 1fvyA3 LYS 27 H -0.27 0.17 -0.31 -0.55 8.42 7.46 1fvyA3 LYS 27 HA -0.30 0.09 0.47 -0.75 4.32 3.84 1fvyA3 LYS 27 HB2 -0.70 0.30 0.23 -0.04 1.87 1.66 1fvyA3 LYS 27 HB3 -0.58 0.00 0.04 -0.04 1.79 1.22 1fvyA3 LYS 27 HG2 -0.57 -0.03 0.07 -0.04 1.46 0.89 1fvyA3 LYS 27 HG3 -1.48 0.01 0.13 -0.04 1.46 0.08 1fvyA3 LYS 27 HD2 -0.93 -0.03 0.03 -0.04 1.69 0.72 1fvyA3 LYS 27 HD3 -2.23 0.06 0.04 -0.04 1.68 -0.50 1fvyA3 LYS 27 HE2 -0.42 -0.01 -0.08 -0.04 2.99 2.44 1fvyA3 LYS 27 HE3 -0.27 -0.02 -0.02 -0.04 2.99 2.65 1fvyA3 LEU 28 H -0.24 0.15 -0.07 -0.55 8.37 7.66 1fvyA3 LEU 28 HA -0.12 0.08 0.36 -0.75 4.35 3.90 1fvyA3 LEU 28 HB2 -0.08 0.00 0.03 -0.04 1.64 1.55 1fvyA3 LEU 28 HB3 -0.13 -0.01 0.07 -0.04 1.64 1.53 1fvyA3 LEU 28 HG -0.10 -0.06 0.03 -0.04 1.64 1.46 1fvyA3 LEU 28 HD13 -0.04 0.00 -0.11 -0.04 0.93 0.74 1fvyA3 LEU 28 HD23 -0.08 0.01 -0.02 -0.04 0.89 0.75 1fvyA3 GLN 29 H -0.10 0.18 -0.39 -0.55 8.47 7.61 1fvyA3 GLN 29 HA -0.05 0.09 0.46 -0.75 4.36 4.11 1fvyA3 GLN 29 HB2 -0.06 0.04 0.12 -0.04 2.15 2.21 1fvyA3 GLN 29 HB3 -0.04 -0.06 -0.01 -0.04 2.02 1.87 1fvyA3 GLN 29 HG2 -0.03 -0.01 0.00 -0.04 2.40 2.32 1fvyA3 GLN 29 HG3 -0.04 -0.02 0.00 -0.04 2.39 2.29 1fvyA3 GLN 29 HE21 -0.03 0.06 0.09 -0.04 6.97 7.05 1fvyA3 GLN 29 HE22 -0.01 -0.06 -0.02 -0.04 7.69 7.55 1fvyA3 ASP 30 H -0.09 0.21 -0.49 -0.55 8.40 7.48 1fvyA3 ASP 30 HA -0.07 0.07 0.35 -0.75 4.63 4.23 1fvyA3 ASP 30 HB2 -0.06 0.03 -0.41 -0.04 2.71 2.24 1fvyA3 ASP 30 HB3 -0.04 0.05 0.15 -0.04 2.70 2.82 1fvyA3 VAL 31 H -0.05 0.01 -0.29 -0.55 8.24 7.36 1fvyA3 VAL 31 HA -0.02 0.13 0.37 -0.75 4.13 3.85 1fvyA3 VAL 31 HB -0.02 0.20 -0.33 -0.04 2.12 1.93 1fvyA3 VAL 31 HG13 -0.02 -0.03 -0.13 -0.04 0.97 0.74 1fvyA3 VAL 31 HG23 -0.01 -0.02 0.02 -0.04 0.95 0.90