============================================================================= 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 -6.930 -3.727 3.211 -99.200 -91.000 HIS 14 0.900 -2.203 -4.904 -5.875 -99.200 -91.000 TRP 23 1.040 2.473 0.081 -3.893 -99.200 -91.000 TRP6 23 1.020 0.459 0.847 -2.884 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fvyA17 SER 1 HA 0.01 -0.07 0.14 -0.75 4.49 3.81 1fvyA17 SER 1 HB2 0.01 0.01 -0.01 -0.04 3.95 3.92 1fvyA17 SER 1 HB3 0.01 -0.02 -0.03 -0.04 3.93 3.85 1fvyA17 VAL 2 H 0.02 0.03 -0.06 -0.55 8.24 7.69 1fvyA17 VAL 2 HA 0.02 0.25 0.79 -0.75 4.13 4.45 1fvyA17 VAL 2 HB 0.05 -0.14 0.14 -0.04 2.12 2.14 1fvyA17 VAL 2 HG13 0.02 0.04 -0.19 -0.04 0.97 0.80 1fvyA17 VAL 2 HG23 0.03 0.04 -0.09 -0.04 0.95 0.89 1fvyA17 SER 3 H 0.05 0.03 0.17 -0.55 8.46 8.17 1fvyA17 SER 3 HA 0.03 0.33 0.90 -0.75 4.49 4.99 1fvyA17 SER 3 HB2 0.05 -0.19 0.17 -0.04 3.95 3.93 1fvyA17 SER 3 HB3 0.03 -0.02 0.16 -0.04 3.93 4.06 1fvyA17 GLU 4 H 0.03 0.23 0.17 -0.55 8.60 8.48 1fvyA17 GLU 4 HA 0.03 0.12 0.37 -0.75 4.29 4.06 1fvyA17 GLU 4 HB2 0.02 -0.04 0.17 -0.04 2.09 2.21 1fvyA17 GLU 4 HB3 0.02 0.08 0.02 -0.04 1.99 2.07 1fvyA17 GLU 4 HG2 0.01 0.05 0.05 -0.04 2.34 2.41 1fvyA17 GLU 4 HG3 0.02 0.04 0.07 -0.04 2.34 2.43 1fvyA17 ILE 5 H 0.04 -0.04 -0.30 -0.55 8.25 7.41 1fvyA17 ILE 5 HA 0.06 0.22 0.62 -0.75 4.18 4.33 1fvyA17 ILE 5 HB 0.04 -0.11 0.11 -0.04 1.89 1.89 1fvyA17 ILE 5 HG12 0.03 -0.10 -0.01 -0.04 1.49 1.37 1fvyA17 ILE 5 HG13 0.02 0.06 0.01 -0.04 1.21 1.26 1fvyA17 ILE 5 HG23 0.04 0.03 -0.08 -0.04 0.93 0.88 1fvyA17 ILE 5 HD13 0.03 0.04 -0.08 -0.04 0.88 0.83 1fvyA17 GLN 6 H 0.08 -0.00 -0.01 -0.55 8.47 7.99 1fvyA17 GLN 6 HA 0.31 0.11 0.39 -0.75 4.36 4.42 1fvyA17 GLN 6 HB2 0.11 0.09 0.13 -0.04 2.15 2.43 1fvyA17 GLN 6 HB3 0.09 -0.23 0.23 -0.04 2.02 2.06 1fvyA17 GLN 6 HG2 0.09 -0.03 -0.10 -0.04 2.40 2.33 1fvyA17 GLN 6 HG3 0.30 0.02 -0.00 -0.04 2.39 2.67 1fvyA17 GLN 6 HE21 0.20 -0.00 0.01 -0.04 6.97 7.13 1fvyA17 GLN 6 HE22 0.08 0.05 0.00 -0.04 7.69 7.78 1fvyA17 LEU 7 H 0.07 0.54 -0.19 -0.55 8.37 8.25 1fvyA17 LEU 7 HA 0.02 0.02 0.35 -0.75 4.35 3.98 1fvyA17 LEU 7 HB2 0.04 0.11 0.06 -0.04 1.64 1.81 1fvyA17 LEU 7 HB3 0.06 0.09 -0.04 -0.04 1.64 1.70 1fvyA17 LEU 7 HG 0.03 -0.03 0.04 -0.04 1.64 1.64 1fvyA17 LEU 7 HD13 0.03 -0.03 -0.06 -0.04 0.93 0.83 1fvyA17 LEU 7 HD23 0.06 0.01 -0.12 -0.04 0.89 0.80 1fvyA17 MET 8 H 0.10 0.21 -0.46 -0.55 8.47 7.78 1fvyA17 MET 8 HA 0.23 0.05 0.36 -0.75 4.52 4.41 1fvyA17 MET 8 HB2 0.15 0.12 0.14 -0.04 2.15 2.52 1fvyA17 MET 8 HB3 0.21 0.00 0.06 -0.04 2.03 2.26 1fvyA17 MET 8 HG2 0.10 -0.06 0.02 -0.04 2.63 2.65 1fvyA17 MET 8 HG3 0.08 0.22 0.19 -0.04 2.56 3.01 1fvyA17 MET 8 HE3 0.05 0.00 0.09 -0.04 2.10 2.21 1fvyA17 HIS 9 H 0.19 0.31 -0.16 -0.55 8.41 8.20 1fvyA17 HIS 9 HA 0.05 0.12 0.36 -0.75 4.63 4.40 1fvyA17 HIS 9 HB2 0.03 0.00 0.04 -0.04 3.26 3.29 1fvyA17 HIS 9 HB3 0.04 0.03 0.13 -0.04 3.20 3.36 1fvyA17 HIS 9 HD2 -0.00 -0.01 -0.17 -0.04 6.97 6.74 1fvyA17 HIS 9 HE1 0.01 -0.02 -0.04 -0.04 7.75 7.66 1fvyA17 ASN 10 H -0.31 0.58 -0.14 -0.55 8.53 8.11 1fvyA17 ASN 10 HA -0.51 -0.00 0.34 -0.75 4.76 3.83 1fvyA17 ASN 10 HB2 -0.13 0.13 0.16 -0.04 2.88 3.00 1fvyA17 ASN 10 HB3 -0.12 -0.01 -0.01 -0.04 2.79 2.61 1fvyA17 ASN 10 HD21 -0.04 0.01 -0.29 -0.04 7.03 6.66 1fvyA17 ASN 10 HD22 0.00 -0.06 -0.08 -0.04 7.74 7.55 1fvyA17 LEU 11 H -0.04 0.40 -0.26 -0.55 8.37 7.92 1fvyA17 LEU 11 HA 0.01 0.08 0.70 -0.75 4.35 4.38 1fvyA17 LEU 11 HB2 0.10 0.13 0.09 -0.04 1.64 1.91 1fvyA17 LEU 11 HB3 0.09 -0.03 0.17 -0.04 1.64 1.82 1fvyA17 LEU 11 HG -0.04 -0.04 -0.18 -0.04 1.64 1.34 1fvyA17 LEU 11 HD13 0.04 0.01 -0.01 -0.04 0.93 0.93 1fvyA17 LEU 11 HD23 -0.11 -0.01 0.03 -0.04 0.89 0.76 1fvyA17 GLY 12 H -0.18 0.38 -0.75 -0.55 8.43 7.33 1fvyA17 GLY 12 HA2 -1.41 0.05 0.76 -0.51 4.01 2.90 1fvyA17 GLY 12 HA3 -0.13 0.15 0.36 -0.51 4.01 3.89 1fvyA17 LYS 13 H -0.55 -0.01 -0.11 -0.55 8.42 7.20 1fvyA17 LYS 13 HA -0.17 0.03 0.56 -0.75 4.32 3.98 1fvyA17 LYS 13 HB2 0.00 -0.03 0.06 -0.04 1.87 1.87 1fvyA17 LYS 13 HB3 -0.01 0.25 -0.32 -0.04 1.79 1.68 1fvyA17 LYS 13 HG2 -0.03 0.00 -0.41 -0.04 1.46 0.98 1fvyA17 LYS 13 HG3 0.05 -0.02 -0.08 -0.04 1.46 1.37 1fvyA17 LYS 13 HD2 -0.07 0.01 0.06 -0.04 1.69 1.65 1fvyA17 LYS 13 HD3 0.02 -0.06 0.05 -0.04 1.68 1.65 1fvyA17 LYS 13 HE2 0.06 -0.08 -0.06 -0.04 2.99 2.87 1fvyA17 LYS 13 HE3 -0.29 0.07 -0.13 -0.04 2.99 2.60 1fvyA17 HIS 14 H -0.24 0.14 0.09 -0.55 8.41 7.87 1fvyA17 HIS 14 HA -0.08 0.10 0.33 -0.75 4.63 4.23 1fvyA17 HIS 14 HB2 -0.10 0.05 -0.01 -0.04 3.26 3.17 1fvyA17 HIS 14 HB3 -0.11 0.07 0.13 -0.04 3.20 3.25 1fvyA17 HIS 14 HD2 -0.24 0.21 0.11 -0.04 6.97 7.00 1fvyA17 HIS 14 HE1 -0.27 0.03 -0.01 -0.04 7.75 7.45 1fvyA17 LEU 15 H -1.10 0.01 -0.31 -0.55 8.37 6.42 1fvyA17 LEU 15 HA -0.12 0.06 0.27 -0.75 4.35 3.80 1fvyA17 LEU 15 HB2 -0.24 -0.30 -0.05 -0.04 1.64 1.02 1fvyA17 LEU 15 HB3 -0.18 0.02 -0.05 -0.04 1.64 1.39 1fvyA17 LEU 15 HG -0.92 0.08 -0.05 -0.04 1.64 0.71 1fvyA17 LEU 15 HD13 -0.76 0.01 -0.37 -0.04 0.93 -0.24 1fvyA17 LEU 15 HD23 -0.64 0.02 -0.26 -0.04 0.89 -0.04 1fvyA17 ASN 16 H -0.12 -0.01 -0.21 -0.55 8.53 7.64 1fvyA17 ASN 16 HA -0.03 0.22 0.57 -0.75 4.76 4.77 1fvyA17 ASN 16 HB2 -0.03 0.28 -0.08 -0.04 2.88 3.01 1fvyA17 ASN 16 HB3 -0.03 -0.37 0.04 -0.04 2.79 2.39 1fvyA17 ASN 16 HD21 -0.01 -0.42 0.07 -0.04 7.03 6.63 1fvyA17 ASN 16 HD22 -0.01 0.09 -0.03 -0.04 7.74 7.75 1fvyA17 SER 17 H -0.04 -0.24 0.12 -0.55 8.46 7.76 1fvyA17 SER 17 HA -0.02 0.21 0.53 -0.75 4.49 4.46 1fvyA17 SER 17 HB2 -0.01 0.23 -0.19 -0.04 3.95 3.94 1fvyA17 SER 17 HB3 -0.01 -0.14 0.07 -0.04 3.93 3.81 1fvyA17 MET 18 H -0.01 0.15 0.19 -0.55 8.47 8.26 1fvyA17 MET 18 HA 0.01 0.23 0.70 -0.75 4.52 4.70 1fvyA17 MET 18 HB2 0.00 0.01 0.13 -0.04 2.15 2.25 1fvyA17 MET 18 HB3 0.01 0.05 0.01 -0.04 2.03 2.05 1fvyA17 MET 18 HG2 0.01 -0.01 0.11 -0.04 2.63 2.71 1fvyA17 MET 18 HG3 0.01 0.04 0.01 -0.04 2.56 2.58 1fvyA17 MET 18 HE3 0.01 0.01 0.01 -0.04 2.10 2.09 1fvyA17 GLU 19 H -0.02 -0.14 -0.00 -0.55 8.60 7.90 1fvyA17 GLU 19 HA 0.04 0.15 0.41 -0.75 4.29 4.14 1fvyA17 GLU 19 HB2 -0.07 -0.19 0.06 -0.04 2.09 1.85 1fvyA17 GLU 19 HB3 -0.03 0.12 -0.04 -0.04 1.99 2.00 1fvyA17 GLU 19 HG2 0.01 0.07 0.00 -0.04 2.34 2.38 1fvyA17 GLU 19 HG3 -0.01 -0.11 0.02 -0.04 2.34 2.20 1fvyA17 ARG 20 H -0.07 0.03 -0.24 -0.55 8.46 7.63 1fvyA17 ARG 20 HA -0.01 0.04 0.22 -0.75 4.34 3.84 1fvyA17 ARG 20 HB2 -0.03 0.35 -0.02 -0.04 1.90 2.16 1fvyA17 ARG 20 HB3 -0.21 -0.14 -0.26 -0.04 1.80 1.16 1fvyA17 ARG 20 HG2 -0.02 -0.19 -0.12 -0.04 1.67 1.30 1fvyA17 ARG 20 HG3 -0.02 0.10 -0.02 -0.04 1.67 1.69 1fvyA17 ARG 20 HD2 -0.15 -0.12 -0.13 -0.04 3.22 2.78 1fvyA17 ARG 20 HD3 -0.06 -0.25 -0.18 -0.04 3.22 2.69 1fvyA17 VAL 21 H 0.04 0.04 -0.63 -0.55 8.24 7.13 1fvyA17 VAL 21 HA 0.06 0.08 0.37 -0.75 4.13 3.89 1fvyA17 VAL 21 HB 0.04 0.19 0.20 -0.04 2.12 2.50 1fvyA17 VAL 21 HG13 0.03 -0.00 -0.04 -0.04 0.97 0.91 1fvyA17 VAL 21 HG23 0.02 0.02 0.10 -0.04 0.95 1.04 1fvyA17 GLU 22 H 0.08 0.34 -0.03 -0.55 8.60 8.44 1fvyA17 GLU 22 HA 0.05 0.07 0.51 -0.75 4.29 4.16 1fvyA17 GLU 22 HB2 0.04 -0.01 0.09 -0.04 2.09 2.16 1fvyA17 GLU 22 HB3 0.05 0.01 0.12 -0.04 1.99 2.12 1fvyA17 GLU 22 HG2 0.13 0.21 0.19 -0.04 2.34 2.83 1fvyA17 GLU 22 HG3 0.09 -0.03 -0.11 -0.04 2.34 2.25 1fvyA17 TRP 23 H 0.27 0.52 -0.14 -0.55 7.97 8.07 1fvyA17 TRP 23 HA -0.01 0.01 0.43 -0.75 4.62 4.30 1fvyA17 TRP 23 HB2 -0.03 0.04 0.02 -0.04 3.23 3.22 1fvyA17 TRP 23 HB3 -0.04 0.01 0.09 -0.04 3.23 3.25 1fvyA17 TRP 23 HD1 -0.01 -0.03 -0.02 -0.04 7.22 7.12 1fvyA17 TRP 23 HE1 0.03 -0.00 0.00 -0.04 10.20 10.18 1fvyA17 TRP 23 HE3 -0.01 0.09 -0.41 -0.04 7.59 7.22 1fvyA17 TRP 23 HZ2 0.04 -0.04 0.02 -0.04 7.44 7.41 1fvyA17 TRP 23 HZ3 0.01 0.07 -0.07 -0.04 7.13 7.10 1fvyA17 TRP 23 HH2 0.03 -0.05 -0.10 -0.04 7.19 7.03 1fvyA17 LEU 24 H 0.34 0.61 -0.13 -0.55 8.37 8.65 1fvyA17 LEU 24 HA 0.23 0.03 0.40 -0.75 4.35 4.26 1fvyA17 LEU 24 HB2 0.16 0.17 0.15 -0.04 1.64 2.08 1fvyA17 LEU 24 HB3 0.14 -0.07 0.08 -0.04 1.64 1.74 1fvyA17 LEU 24 HG 0.46 -0.06 0.12 -0.04 1.64 2.12 1fvyA17 LEU 24 HD13 0.12 0.01 0.00 -0.04 0.93 1.03 1fvyA17 LEU 24 HD23 0.32 -0.01 -0.09 -0.04 0.89 1.08 1fvyA17 ARG 25 H 0.01 0.16 -0.67 -0.55 8.46 7.40 1fvyA17 ARG 25 HA -0.03 0.17 0.88 -0.75 4.34 4.61 1fvyA17 ARG 25 HB2 -0.02 -0.02 -0.02 -0.04 1.90 1.81 1fvyA17 ARG 25 HB3 0.00 0.01 -0.01 -0.04 1.80 1.77 1fvyA17 ARG 25 HG2 0.03 0.21 0.17 -0.04 1.67 2.04 1fvyA17 ARG 25 HG3 -0.01 -0.01 0.20 -0.04 1.67 1.81 1fvyA17 ARG 25 HD2 0.01 -0.04 0.02 -0.04 3.22 3.16 1fvyA17 ARG 25 HD3 0.01 -0.02 -0.00 -0.04 3.22 3.16 1fvyA17 LYS 26 H -0.06 0.56 0.19 -0.55 8.42 8.56 1fvyA17 LYS 26 HA -0.08 0.08 0.44 -0.75 4.32 4.01 1fvyA17 LYS 26 HB2 -0.05 -0.02 0.07 -0.04 1.87 1.84 1fvyA17 LYS 26 HB3 -0.04 0.15 0.19 -0.04 1.79 2.05 1fvyA17 LYS 26 HG2 -0.10 -0.03 -0.16 -0.04 1.46 1.13 1fvyA17 LYS 26 HG3 -0.04 -0.05 -0.06 -0.04 1.46 1.27 1fvyA17 LYS 26 HD2 -0.19 0.04 0.11 -0.04 1.69 1.61 1fvyA17 LYS 26 HD3 -0.25 -0.02 -0.27 -0.04 1.68 1.10 1fvyA17 LYS 26 HE2 0.00 -0.03 -0.11 -0.04 2.99 2.81 1fvyA17 LYS 26 HE3 0.04 -0.04 -0.52 -0.04 2.99 2.43 1fvyA17 LYS 27 H -0.33 0.30 -0.29 -0.55 8.42 7.54 1fvyA17 LYS 27 HA -0.34 0.03 0.43 -0.75 4.32 3.69 1fvyA17 LYS 27 HB2 -0.82 0.31 0.18 -0.04 1.87 1.49 1fvyA17 LYS 27 HB3 -0.61 -0.00 -0.01 -0.04 1.79 1.12 1fvyA17 LYS 27 HG2 -0.73 -0.07 0.04 -0.04 1.46 0.67 1fvyA17 LYS 27 HG3 -2.49 0.04 0.07 -0.04 1.46 -0.96 1fvyA17 LYS 27 HD2 -0.40 -0.04 0.00 -0.04 1.69 1.21 1fvyA17 LYS 27 HD3 -1.02 0.02 -0.02 -0.04 1.68 0.63 1fvyA17 LYS 27 HE2 -0.16 -0.01 -0.05 -0.04 2.99 2.74 1fvyA17 LYS 27 HE3 -0.32 0.04 -0.12 -0.04 2.99 2.55 1fvyA17 LEU 28 H -0.24 0.16 -0.10 -0.55 8.37 7.64 1fvyA17 LEU 28 HA -0.11 0.04 0.34 -0.75 4.35 3.87 1fvyA17 LEU 28 HB2 -0.06 -0.01 0.05 -0.04 1.64 1.58 1fvyA17 LEU 28 HB3 -0.10 -0.03 0.09 -0.04 1.64 1.56 1fvyA17 LEU 28 HG -0.10 0.00 0.04 -0.04 1.64 1.54 1fvyA17 LEU 28 HD13 -0.04 -0.00 -0.13 -0.04 0.93 0.72 1fvyA17 LEU 28 HD23 -0.05 -0.01 0.10 -0.04 0.89 0.89 1fvyA17 GLN 29 H -0.11 0.16 -0.47 -0.55 8.47 7.51 1fvyA17 GLN 29 HA -0.05 -0.00 0.46 -0.75 4.36 4.01 1fvyA17 GLN 29 HB2 -0.07 0.01 0.14 -0.04 2.15 2.19 1fvyA17 GLN 29 HB3 -0.04 0.01 -0.00 -0.04 2.02 1.94 1fvyA17 GLN 29 HG2 -0.03 -0.05 0.03 -0.04 2.40 2.31 1fvyA17 GLN 29 HG3 -0.05 -0.02 0.03 -0.04 2.39 2.31 1fvyA17 GLN 29 HE21 -0.03 0.06 0.03 -0.04 6.97 6.98 1fvyA17 GLN 29 HE22 -0.02 -0.10 -0.08 -0.04 7.69 7.45 1fvyA17 ASP 30 H -0.10 0.33 -0.24 -0.55 8.40 7.84 1fvyA17 ASP 30 HA -0.07 -0.03 0.39 -0.75 4.63 4.16 1fvyA17 ASP 30 HB2 -0.06 0.07 -0.31 -0.04 2.71 2.37 1fvyA17 ASP 30 HB3 -0.04 0.15 0.08 -0.04 2.70 2.85 1fvyA17 VAL 31 H -0.04 0.05 0.06 -0.55 8.24 7.76 1fvyA17 VAL 31 HA -0.03 0.12 0.30 -0.75 4.13 3.77 1fvyA17 VAL 31 HB -0.02 -0.01 0.07 -0.04 2.12 2.12 1fvyA17 VAL 31 HG13 -0.02 -0.00 0.06 -0.04 0.97 0.97 1fvyA17 VAL 31 HG23 -0.01 0.00 0.04 -0.04 0.95 0.93