============================================================================= 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 -3.518 -0.379 4.885 -99.200 -91.000 HIS 14 0.900 -1.705 -4.440 -6.369 -99.200 -91.000 TRP 23 1.040 3.026 0.065 -3.504 -99.200 -91.000 TRP6 23 1.020 0.919 0.905 -2.787 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fvyA8 SER 1 HA 0.01 -0.00 0.18 -0.75 4.49 3.93 1fvyA8 SER 1 HB2 0.02 -0.11 0.04 -0.04 3.95 3.86 1fvyA8 SER 1 HB3 0.02 0.00 -0.07 -0.04 3.93 3.84 1fvyA8 VAL 2 H 0.02 0.09 -0.07 -0.55 8.24 7.73 1fvyA8 VAL 2 HA 0.02 0.22 0.77 -0.75 4.13 4.38 1fvyA8 VAL 2 HB 0.04 -0.13 0.09 -0.04 2.12 2.08 1fvyA8 VAL 2 HG13 0.03 0.03 -0.16 -0.04 0.97 0.83 1fvyA8 VAL 2 HG23 0.04 0.04 -0.20 -0.04 0.95 0.78 1fvyA8 SER 3 H 0.04 -0.01 0.16 -0.55 8.46 8.10 1fvyA8 SER 3 HA 0.02 0.35 0.88 -0.75 4.49 4.98 1fvyA8 SER 3 HB2 0.04 -0.21 0.14 -0.04 3.95 3.88 1fvyA8 SER 3 HB3 0.03 -0.03 0.17 -0.04 3.93 4.07 1fvyA8 GLU 4 H 0.02 0.23 0.17 -0.55 8.60 8.47 1fvyA8 GLU 4 HA 0.01 0.14 0.38 -0.75 4.29 4.06 1fvyA8 GLU 4 HB2 0.01 -0.04 0.17 -0.04 2.09 2.18 1fvyA8 GLU 4 HB3 0.00 0.07 0.03 -0.04 1.99 2.05 1fvyA8 GLU 4 HG2 0.00 0.05 0.05 -0.04 2.34 2.40 1fvyA8 GLU 4 HG3 0.00 0.04 0.06 -0.04 2.34 2.41 1fvyA8 ILE 5 H 0.03 -0.06 -0.30 -0.55 8.25 7.37 1fvyA8 ILE 5 HA -0.04 0.24 0.69 -0.75 4.18 4.31 1fvyA8 ILE 5 HB 0.07 -0.11 0.12 -0.04 1.89 1.92 1fvyA8 ILE 5 HG12 0.04 0.08 -0.01 -0.04 1.49 1.56 1fvyA8 ILE 5 HG13 0.01 0.05 -0.17 -0.04 1.21 1.06 1fvyA8 ILE 5 HG23 0.16 0.03 -0.08 -0.04 0.93 1.00 1fvyA8 ILE 5 HD13 0.03 -0.02 0.02 -0.04 0.88 0.86 1fvyA8 GLN 6 H 0.07 0.01 0.01 -0.55 8.47 8.02 1fvyA8 GLN 6 HA 0.29 0.13 0.39 -0.75 4.36 4.41 1fvyA8 GLN 6 HB2 0.09 0.08 0.13 -0.04 2.15 2.41 1fvyA8 GLN 6 HB3 0.06 -0.25 0.20 -0.04 2.02 1.99 1fvyA8 GLN 6 HG2 0.05 0.07 0.01 -0.04 2.40 2.48 1fvyA8 GLN 6 HG3 0.07 0.02 -0.15 -0.04 2.39 2.28 1fvyA8 GLN 6 HE21 0.04 0.01 0.01 -0.04 6.97 6.99 1fvyA8 GLN 6 HE22 0.03 0.04 -0.00 -0.04 7.69 7.72 1fvyA8 LEU 7 H 0.04 0.47 -0.23 -0.55 8.37 8.10 1fvyA8 LEU 7 HA 0.05 0.03 0.38 -0.75 4.35 4.05 1fvyA8 LEU 7 HB2 0.03 0.06 0.09 -0.04 1.64 1.78 1fvyA8 LEU 7 HB3 0.03 0.08 -0.03 -0.04 1.64 1.67 1fvyA8 LEU 7 HG 0.04 -0.04 0.05 -0.04 1.64 1.64 1fvyA8 LEU 7 HD13 0.02 -0.04 -0.04 -0.04 0.93 0.83 1fvyA8 LEU 7 HD23 0.05 0.01 -0.15 -0.04 0.89 0.76 1fvyA8 MET 8 H -0.03 0.21 -0.44 -0.55 8.47 7.66 1fvyA8 MET 8 HA 0.14 0.05 0.30 -0.75 4.52 4.26 1fvyA8 MET 8 HB2 -0.33 0.15 0.14 -0.04 2.15 2.07 1fvyA8 MET 8 HB3 -0.03 -0.02 0.02 -0.04 2.03 1.96 1fvyA8 MET 8 HG2 -0.01 -0.04 0.03 -0.04 2.63 2.57 1fvyA8 MET 8 HG3 -0.05 0.11 0.13 -0.04 2.56 2.70 1fvyA8 MET 8 HE3 -0.04 0.02 0.05 -0.04 2.10 2.09 1fvyA8 HIS 9 H -0.15 0.27 -0.23 -0.55 8.41 7.74 1fvyA8 HIS 9 HA 0.08 0.10 0.34 -0.75 4.63 4.40 1fvyA8 HIS 9 HB2 0.04 0.08 0.15 -0.04 3.26 3.49 1fvyA8 HIS 9 HB3 0.03 -0.02 -0.01 -0.04 3.20 3.17 1fvyA8 HIS 9 HD2 0.04 -0.16 -0.23 -0.04 6.97 6.57 1fvyA8 HIS 9 HE1 0.05 0.05 0.01 -0.04 7.75 7.82 1fvyA8 ASN 10 H 0.12 0.53 -0.14 -0.55 8.53 8.49 1fvyA8 ASN 10 HA 0.06 0.00 0.36 -0.75 4.76 4.42 1fvyA8 ASN 10 HB2 0.06 0.05 0.20 -0.04 2.88 3.15 1fvyA8 ASN 10 HB3 0.04 -0.00 -0.02 -0.04 2.79 2.77 1fvyA8 ASN 10 HD21 0.09 0.32 0.02 -0.04 7.03 7.41 1fvyA8 ASN 10 HD22 0.05 -0.05 -0.05 -0.04 7.74 7.65 1fvyA8 LEU 11 H 0.07 0.55 -0.23 -0.55 8.37 8.21 1fvyA8 LEU 11 HA 0.06 0.06 0.66 -0.75 4.35 4.37 1fvyA8 LEU 11 HB2 0.07 0.09 0.09 -0.04 1.64 1.85 1fvyA8 LEU 11 HB3 0.13 0.00 0.12 -0.04 1.64 1.85 1fvyA8 LEU 11 HG -0.01 -0.00 0.01 -0.04 1.64 1.60 1fvyA8 LEU 11 HD13 0.04 -0.01 0.00 -0.04 0.93 0.92 1fvyA8 LEU 11 HD23 -0.00 -0.02 0.08 -0.04 0.89 0.91 1fvyA8 GLY 12 H -0.05 0.37 -0.78 -0.55 8.43 7.43 1fvyA8 GLY 12 HA2 -1.40 0.05 0.70 -0.51 4.01 2.86 1fvyA8 GLY 12 HA3 -0.19 0.12 0.34 -0.51 4.01 3.78 1fvyA8 LYS 13 H -0.38 0.02 -0.06 -0.55 8.42 7.45 1fvyA8 LYS 13 HA -0.17 0.10 0.77 -0.75 4.32 4.27 1fvyA8 LYS 13 HB2 -0.04 0.12 0.06 -0.04 1.87 1.96 1fvyA8 LYS 13 HB3 -0.05 -0.01 -0.06 -0.04 1.79 1.62 1fvyA8 LYS 13 HG2 -0.02 0.08 0.02 -0.04 1.46 1.50 1fvyA8 LYS 13 HG3 0.03 0.18 -0.11 -0.04 1.46 1.52 1fvyA8 LYS 13 HD2 -0.01 -0.03 -0.03 -0.04 1.69 1.58 1fvyA8 LYS 13 HD3 -0.01 -0.01 -0.04 -0.04 1.68 1.58 1fvyA8 LYS 13 HE2 -0.04 -0.01 -0.01 -0.04 2.99 2.89 1fvyA8 LYS 13 HE3 -0.03 -0.01 0.03 -0.04 2.99 2.94 1fvyA8 HIS 14 H -0.17 0.10 0.09 -0.55 8.41 7.89 1fvyA8 HIS 14 HA -0.08 0.08 0.31 -0.75 4.63 4.20 1fvyA8 HIS 14 HB2 -0.09 0.06 -0.03 -0.04 3.26 3.16 1fvyA8 HIS 14 HB3 -0.09 0.05 0.11 -0.04 3.20 3.23 1fvyA8 HIS 14 HD2 -0.19 0.08 0.01 -0.04 6.97 6.83 1fvyA8 HIS 14 HE1 -0.30 0.03 -0.03 -0.04 7.75 7.40 1fvyA8 LEU 15 H -1.04 0.02 -0.38 -0.55 8.37 6.42 1fvyA8 LEU 15 HA -0.10 0.04 0.25 -0.75 4.35 3.78 1fvyA8 LEU 15 HB2 -0.22 -0.26 -0.11 -0.04 1.64 1.01 1fvyA8 LEU 15 HB3 -0.17 0.00 -0.10 -0.04 1.64 1.33 1fvyA8 LEU 15 HG -0.86 0.04 -0.10 -0.04 1.64 0.68 1fvyA8 LEU 15 HD13 -0.74 0.05 -0.50 -0.04 0.93 -0.30 1fvyA8 LEU 15 HD23 -0.62 0.03 -0.33 -0.04 0.89 -0.08 1fvyA8 ASN 16 H -0.11 0.02 -0.20 -0.55 8.53 7.69 1fvyA8 ASN 16 HA -0.03 0.22 0.57 -0.75 4.76 4.76 1fvyA8 ASN 16 HB2 -0.02 0.29 -0.10 -0.04 2.88 3.00 1fvyA8 ASN 16 HB3 -0.03 -0.39 0.06 -0.04 2.79 2.39 1fvyA8 ASN 16 HD21 -0.01 -0.42 0.10 -0.04 7.03 6.66 1fvyA8 ASN 16 HD22 -0.01 0.09 -0.01 -0.04 7.74 7.77 1fvyA8 SER 17 H -0.03 -0.23 0.14 -0.55 8.46 7.79 1fvyA8 SER 17 HA -0.02 0.23 0.59 -0.75 4.49 4.53 1fvyA8 SER 17 HB2 -0.01 -0.10 -0.05 -0.04 3.95 3.75 1fvyA8 SER 17 HB3 -0.01 0.04 0.03 -0.04 3.93 3.95 1fvyA8 MET 18 H -0.01 0.13 0.22 -0.55 8.47 8.27 1fvyA8 MET 18 HA 0.01 0.22 0.71 -0.75 4.52 4.71 1fvyA8 MET 18 HB2 0.01 -0.00 0.12 -0.04 2.15 2.24 1fvyA8 MET 18 HB3 0.01 0.05 0.08 -0.04 2.03 2.14 1fvyA8 MET 18 HG2 0.01 0.06 0.03 -0.04 2.63 2.69 1fvyA8 MET 18 HG3 0.00 -0.01 -0.11 -0.04 2.56 2.39 1fvyA8 MET 18 HE3 -0.00 -0.01 0.02 -0.04 2.10 2.07 1fvyA8 GLU 19 H -0.01 -0.13 0.04 -0.55 8.60 7.95 1fvyA8 GLU 19 HA 0.05 0.14 0.39 -0.75 4.29 4.12 1fvyA8 GLU 19 HB2 -0.06 -0.15 0.01 -0.04 2.09 1.85 1fvyA8 GLU 19 HB3 -0.02 0.12 -0.04 -0.04 1.99 2.01 1fvyA8 GLU 19 HG2 -0.00 -0.15 0.05 -0.04 2.34 2.20 1fvyA8 GLU 19 HG3 -0.01 0.15 -0.06 -0.04 2.34 2.38 1fvyA8 ARG 20 H -0.04 0.02 -0.32 -0.55 8.46 7.56 1fvyA8 ARG 20 HA -0.03 0.08 0.30 -0.75 4.34 3.94 1fvyA8 ARG 20 HB2 -0.02 0.26 0.12 -0.04 1.90 2.22 1fvyA8 ARG 20 HB3 -0.19 -0.08 -0.07 -0.04 1.80 1.43 1fvyA8 ARG 20 HG2 -0.01 -0.15 -0.07 -0.04 1.67 1.40 1fvyA8 ARG 20 HG3 -0.02 0.08 0.00 -0.04 1.67 1.68 1fvyA8 ARG 20 HD2 -0.13 -0.14 -0.14 -0.04 3.22 2.77 1fvyA8 ARG 20 HD3 -0.05 -0.26 -0.24 -0.04 3.22 2.63 1fvyA8 VAL 21 H 0.04 0.06 -0.47 -0.55 8.24 7.33 1fvyA8 VAL 21 HA 0.08 0.10 0.40 -0.75 4.13 3.96 1fvyA8 VAL 21 HB 0.04 0.12 0.21 -0.04 2.12 2.45 1fvyA8 VAL 21 HG13 0.03 0.00 -0.06 -0.04 0.97 0.90 1fvyA8 VAL 21 HG23 0.02 0.03 0.09 -0.04 0.95 1.05 1fvyA8 GLU 22 H 0.08 0.39 -0.04 -0.55 8.60 8.48 1fvyA8 GLU 22 HA 0.05 0.05 0.39 -0.75 4.29 4.04 1fvyA8 GLU 22 HB2 0.05 -0.02 0.07 -0.04 2.09 2.15 1fvyA8 GLU 22 HB3 0.05 0.00 0.10 -0.04 1.99 2.10 1fvyA8 GLU 22 HG2 0.11 0.12 0.19 -0.04 2.34 2.71 1fvyA8 GLU 22 HG3 0.13 0.00 -0.11 -0.04 2.34 2.32 1fvyA8 TRP 23 H 0.28 0.33 -0.43 -0.55 7.97 7.61 1fvyA8 TRP 23 HA -0.01 -0.00 0.57 -0.75 4.62 4.42 1fvyA8 TRP 23 HB2 -0.02 0.10 0.09 -0.04 3.23 3.35 1fvyA8 TRP 23 HB3 -0.03 0.08 0.13 -0.04 3.23 3.36 1fvyA8 TRP 23 HD1 -0.00 -0.02 -0.00 -0.04 7.22 7.15 1fvyA8 TRP 23 HE1 0.03 0.00 0.01 -0.04 10.20 10.20 1fvyA8 TRP 23 HE3 -0.02 0.13 -0.42 -0.04 7.59 7.25 1fvyA8 TRP 23 HZ2 0.04 -0.02 0.03 -0.04 7.44 7.45 1fvyA8 TRP 23 HZ3 -0.03 0.11 -0.07 -0.04 7.13 7.09 1fvyA8 TRP 23 HH2 0.01 -0.01 -0.05 -0.04 7.19 7.10 1fvyA8 LEU 24 H 0.29 0.53 -0.16 -0.55 8.37 8.48 1fvyA8 LEU 24 HA 0.13 0.05 0.53 -0.75 4.35 4.30 1fvyA8 LEU 24 HB2 0.21 0.15 0.22 -0.04 1.64 2.17 1fvyA8 LEU 24 HB3 0.21 -0.09 0.21 -0.04 1.64 1.93 1fvyA8 LEU 24 HG 0.55 -0.03 0.07 -0.04 1.64 2.19 1fvyA8 LEU 24 HD13 0.26 -0.03 0.04 -0.04 0.93 1.15 1fvyA8 LEU 24 HD23 0.26 -0.00 -0.16 -0.04 0.89 0.95 1fvyA8 ARG 25 H -0.09 0.09 -0.79 -0.55 8.46 7.11 1fvyA8 ARG 25 HA -0.04 0.12 0.61 -0.75 4.34 4.27 1fvyA8 ARG 25 HB2 -0.01 -0.03 -0.03 -0.04 1.90 1.78 1fvyA8 ARG 25 HB3 0.01 0.12 -0.08 -0.04 1.80 1.81 1fvyA8 ARG 25 HG2 0.03 0.21 -0.06 -0.04 1.67 1.82 1fvyA8 ARG 25 HG3 0.01 -0.08 -0.22 -0.04 1.67 1.33 1fvyA8 ARG 25 HD2 -0.01 0.11 0.14 -0.04 3.22 3.42 1fvyA8 ARG 25 HD3 -0.01 -0.02 -0.08 -0.04 3.22 3.06 1fvyA8 LYS 26 H -0.09 0.39 0.13 -0.55 8.42 8.30 1fvyA8 LYS 26 HA -0.08 0.14 0.66 -0.75 4.32 4.27 1fvyA8 LYS 26 HB2 -0.05 0.01 0.12 -0.04 1.87 1.90 1fvyA8 LYS 26 HB3 -0.05 0.11 0.19 -0.04 1.79 2.00 1fvyA8 LYS 26 HG2 -0.10 -0.07 -0.11 -0.04 1.46 1.14 1fvyA8 LYS 26 HG3 -0.05 0.00 0.01 -0.04 1.46 1.38 1fvyA8 LYS 26 HD2 -0.06 0.12 0.02 -0.04 1.69 1.72 1fvyA8 LYS 26 HD3 -0.20 -0.17 0.17 -0.04 1.68 1.44 1fvyA8 LYS 26 HE2 -0.24 -0.07 -0.29 -0.04 2.99 2.36 1fvyA8 LYS 26 HE3 -0.09 -0.01 -0.06 -0.04 2.99 2.79 1fvyA8 LYS 27 H -0.35 0.19 -0.05 -0.55 8.42 7.66 1fvyA8 LYS 27 HA -0.39 0.04 0.43 -0.75 4.32 3.65 1fvyA8 LYS 27 HB2 -0.80 0.25 0.26 -0.04 1.87 1.54 1fvyA8 LYS 27 HB3 -0.57 0.01 0.01 -0.04 1.79 1.19 1fvyA8 LYS 27 HG2 -0.84 -0.07 0.12 -0.04 1.46 0.63 1fvyA8 LYS 27 HG3 -2.82 0.11 0.12 -0.04 1.46 -1.17 1fvyA8 LYS 27 HD2 -0.41 0.01 0.02 -0.04 1.69 1.27 1fvyA8 LYS 27 HD3 -0.81 0.03 -0.00 -0.04 1.68 0.85 1fvyA8 LYS 27 HE2 -0.29 -0.01 -0.20 -0.04 2.99 2.44 1fvyA8 LYS 27 HE3 -0.23 -0.04 0.03 -0.04 2.99 2.71 1fvyA8 LEU 28 H -0.22 0.15 -0.20 -0.55 8.37 7.55 1fvyA8 LEU 28 HA -0.12 0.03 0.33 -0.75 4.35 3.84 1fvyA8 LEU 28 HB2 -0.08 0.04 0.01 -0.04 1.64 1.57 1fvyA8 LEU 28 HB3 -0.12 -0.02 0.05 -0.04 1.64 1.51 1fvyA8 LEU 28 HG -0.11 -0.10 -0.04 -0.04 1.64 1.35 1fvyA8 LEU 28 HD13 -0.05 0.01 -0.16 -0.04 0.93 0.69 1fvyA8 LEU 28 HD23 -0.08 -0.00 -0.02 -0.04 0.89 0.74 1fvyA8 GLN 29 H -0.11 0.05 -0.51 -0.55 8.47 7.35 1fvyA8 GLN 29 HA -0.05 0.06 0.42 -0.75 4.36 4.03 1fvyA8 GLN 29 HB2 -0.07 0.05 0.19 -0.04 2.15 2.28 1fvyA8 GLN 29 HB3 -0.05 -0.02 0.02 -0.04 2.02 1.94 1fvyA8 GLN 29 HG2 -0.04 -0.00 0.01 -0.04 2.40 2.32 1fvyA8 GLN 29 HG3 -0.06 0.02 0.04 -0.04 2.39 2.35 1fvyA8 GLN 29 HE21 -0.05 0.39 -0.08 -0.04 6.97 7.19 1fvyA8 GLN 29 HE22 -0.03 -0.07 -0.09 -0.04 7.69 7.46 1fvyA8 ASP 30 H -0.10 0.51 -0.02 -0.55 8.40 8.25 1fvyA8 ASP 30 HA -0.05 0.05 0.54 -0.75 4.63 4.42 1fvyA8 ASP 30 HB2 -0.07 -0.04 0.10 -0.04 2.71 2.66 1fvyA8 ASP 30 HB3 -0.10 -0.03 0.18 -0.04 2.70 2.71 1fvyA8 VAL 31 H -0.11 0.48 0.08 -0.55 8.24 8.13 1fvyA8 VAL 31 HA -0.04 0.13 0.50 -0.75 4.13 3.96 1fvyA8 VAL 31 HB -0.11 0.09 0.08 -0.04 2.12 2.14 1fvyA8 VAL 31 HG13 -0.03 -0.01 0.02 -0.04 0.97 0.90 1fvyA8 VAL 31 HG23 -0.05 -0.01 -0.04 -0.04 0.95 0.80