============================================================================= 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 -4.920 0.079 5.903 -99.200 -91.000 HIS 14 0.900 -2.102 -4.367 -5.401 -99.200 -91.000 TRP 23 1.040 2.157 0.518 -2.713 -99.200 -91.000 TRP6 23 1.020 0.144 0.920 -1.516 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fvyA6 SER 1 HA 0.01 -0.08 0.14 -0.75 4.49 3.81 1fvyA6 SER 1 HB2 0.01 0.00 -0.00 -0.04 3.95 3.91 1fvyA6 SER 1 HB3 0.01 -0.00 -0.02 -0.04 3.93 3.88 1fvyA6 VAL 2 H 0.02 0.04 -0.05 -0.55 8.24 7.69 1fvyA6 VAL 2 HA 0.02 0.24 0.79 -0.75 4.13 4.42 1fvyA6 VAL 2 HB 0.03 -0.14 0.13 -0.04 2.12 2.11 1fvyA6 VAL 2 HG13 0.02 0.04 -0.20 -0.04 0.97 0.78 1fvyA6 VAL 2 HG23 0.03 0.05 -0.15 -0.04 0.95 0.85 1fvyA6 SER 3 H 0.03 0.06 0.14 -0.55 8.46 8.14 1fvyA6 SER 3 HA 0.01 0.30 0.84 -0.75 4.49 4.90 1fvyA6 SER 3 HB2 0.03 -0.12 0.14 -0.04 3.95 3.96 1fvyA6 SER 3 HB3 0.02 -0.05 0.14 -0.04 3.93 3.99 1fvyA6 GLU 4 H 0.01 0.23 0.16 -0.55 8.60 8.44 1fvyA6 GLU 4 HA 0.00 0.12 0.37 -0.75 4.29 4.03 1fvyA6 GLU 4 HB2 -0.00 0.03 0.18 -0.04 2.09 2.26 1fvyA6 GLU 4 HB3 -0.01 0.02 0.07 -0.04 1.99 2.02 1fvyA6 GLU 4 HG2 -0.00 0.02 0.07 -0.04 2.34 2.38 1fvyA6 GLU 4 HG3 -0.01 0.04 0.03 -0.04 2.34 2.37 1fvyA6 ILE 5 H -0.01 0.05 -0.15 -0.55 8.25 7.60 1fvyA6 ILE 5 HA -0.12 0.16 0.44 -0.75 4.18 3.90 1fvyA6 ILE 5 HB 0.03 -0.11 0.12 -0.04 1.89 1.89 1fvyA6 ILE 5 HG12 0.02 0.09 0.03 -0.04 1.49 1.59 1fvyA6 ILE 5 HG13 -0.02 -0.01 0.00 -0.04 1.21 1.15 1fvyA6 ILE 5 HG23 0.11 0.03 -0.08 -0.04 0.93 0.96 1fvyA6 ILE 5 HD13 0.02 -0.00 0.05 -0.04 0.88 0.90 1fvyA6 GLN 6 H 0.03 0.02 -0.10 -0.55 8.47 7.87 1fvyA6 GLN 6 HA 0.26 0.10 0.38 -0.75 4.36 4.34 1fvyA6 GLN 6 HB2 0.10 0.06 0.12 -0.04 2.15 2.40 1fvyA6 GLN 6 HB3 0.05 -0.24 0.19 -0.04 2.02 1.98 1fvyA6 GLN 6 HG2 0.05 0.03 0.03 -0.04 2.40 2.47 1fvyA6 GLN 6 HG3 0.07 0.04 -0.19 -0.04 2.39 2.27 1fvyA6 GLN 6 HE21 0.11 0.06 -0.00 -0.04 6.97 7.10 1fvyA6 GLN 6 HE22 0.14 -0.11 0.12 -0.04 7.69 7.80 1fvyA6 LEU 7 H 0.01 0.53 -0.36 -0.55 8.37 8.01 1fvyA6 LEU 7 HA 0.05 0.01 0.36 -0.75 4.35 4.01 1fvyA6 LEU 7 HB2 0.02 0.09 0.02 -0.04 1.64 1.73 1fvyA6 LEU 7 HB3 0.03 0.14 0.08 -0.04 1.64 1.84 1fvyA6 LEU 7 HG 0.06 -0.03 0.01 -0.04 1.64 1.63 1fvyA6 LEU 7 HD13 0.03 -0.01 -0.05 -0.04 0.93 0.85 1fvyA6 LEU 7 HD23 0.05 0.01 -0.08 -0.04 0.89 0.83 1fvyA6 MET 8 H -0.04 0.35 -0.24 -0.55 8.47 7.99 1fvyA6 MET 8 HA 0.35 0.03 0.35 -0.75 4.52 4.50 1fvyA6 MET 8 HB2 -0.25 0.14 0.18 -0.04 2.15 2.18 1fvyA6 MET 8 HB3 0.05 0.01 0.03 -0.04 2.03 2.08 1fvyA6 MET 8 HG2 0.03 -0.05 0.03 -0.04 2.63 2.60 1fvyA6 MET 8 HG3 -0.05 0.31 0.21 -0.04 2.56 2.99 1fvyA6 MET 8 HE3 -0.08 0.00 -0.05 -0.04 2.10 1.93 1fvyA6 HIS 9 H -0.20 0.32 -0.21 -0.55 8.41 7.78 1fvyA6 HIS 9 HA 0.11 0.07 0.36 -0.75 4.63 4.41 1fvyA6 HIS 9 HB2 0.05 0.09 0.17 -0.04 3.26 3.54 1fvyA6 HIS 9 HB3 0.04 -0.01 0.02 -0.04 3.20 3.20 1fvyA6 HIS 9 HD2 0.04 -0.14 -0.17 -0.04 6.97 6.65 1fvyA6 HIS 9 HE1 0.05 0.01 -0.01 -0.04 7.75 7.76 1fvyA6 ASN 10 H 0.12 0.55 -0.17 -0.55 8.53 8.48 1fvyA6 ASN 10 HA 0.06 0.01 0.38 -0.75 4.76 4.45 1fvyA6 ASN 10 HB2 0.06 0.10 0.19 -0.04 2.88 3.19 1fvyA6 ASN 10 HB3 0.03 -0.03 -0.01 -0.04 2.79 2.74 1fvyA6 ASN 10 HD21 0.03 -0.02 -0.02 -0.04 7.03 6.98 1fvyA6 ASN 10 HD22 0.03 -0.01 0.03 -0.04 7.74 7.75 1fvyA6 LEU 11 H 0.08 0.54 -0.23 -0.55 8.37 8.22 1fvyA6 LEU 11 HA 0.16 -0.01 0.53 -0.75 4.35 4.28 1fvyA6 LEU 11 HB2 0.24 0.14 0.12 -0.04 1.64 2.11 1fvyA6 LEU 11 HB3 0.05 -0.07 0.14 -0.04 1.64 1.72 1fvyA6 LEU 11 HG 0.04 -0.04 -0.05 -0.04 1.64 1.56 1fvyA6 LEU 11 HD13 0.14 -0.00 -0.05 -0.04 0.93 0.98 1fvyA6 LEU 11 HD23 -0.04 -0.02 0.02 -0.04 0.89 0.81 1fvyA6 GLY 12 H -0.12 0.36 -0.84 -0.55 8.43 7.28 1fvyA6 GLY 12 HA2 -1.00 0.06 0.78 -0.51 4.01 3.34 1fvyA6 GLY 12 HA3 0.00 0.07 0.33 -0.51 4.01 3.90 1fvyA6 LYS 13 H -0.59 0.06 -0.34 -0.55 8.42 7.00 1fvyA6 LYS 13 HA -0.15 0.12 0.65 -0.75 4.32 4.19 1fvyA6 LYS 13 HB2 -0.05 0.08 0.05 -0.04 1.87 1.91 1fvyA6 LYS 13 HB3 -0.05 -0.01 -0.06 -0.04 1.79 1.63 1fvyA6 LYS 13 HG2 -0.04 0.02 0.04 -0.04 1.46 1.45 1fvyA6 LYS 13 HG3 -0.02 0.24 -0.35 -0.04 1.46 1.28 1fvyA6 LYS 13 HD2 -0.01 -0.05 -0.03 -0.04 1.69 1.56 1fvyA6 LYS 13 HD3 -0.00 -0.03 -0.05 -0.04 1.68 1.56 1fvyA6 LYS 13 HE2 0.01 0.05 0.02 -0.04 2.99 3.03 1fvyA6 LYS 13 HE3 0.01 -0.05 -0.02 -0.04 2.99 2.88 1fvyA6 HIS 14 H -0.14 0.21 0.08 -0.55 8.41 8.02 1fvyA6 HIS 14 HA -0.08 0.08 0.32 -0.75 4.63 4.20 1fvyA6 HIS 14 HB2 -0.09 0.05 -0.02 -0.04 3.26 3.16 1fvyA6 HIS 14 HB3 -0.09 0.05 0.12 -0.04 3.20 3.23 1fvyA6 HIS 14 HD2 -0.19 0.27 0.18 -0.04 6.97 7.19 1fvyA6 HIS 14 HE1 -0.29 0.03 0.03 -0.04 7.75 7.48 1fvyA6 LEU 15 H -0.98 0.05 -0.22 -0.55 8.37 6.68 1fvyA6 LEU 15 HA -0.09 0.05 0.28 -0.75 4.35 3.83 1fvyA6 LEU 15 HB2 -0.22 -0.29 -0.07 -0.04 1.64 1.02 1fvyA6 LEU 15 HB3 -0.16 0.01 -0.05 -0.04 1.64 1.40 1fvyA6 LEU 15 HG -0.84 0.07 -0.02 -0.04 1.64 0.81 1fvyA6 LEU 15 HD13 -0.77 0.02 -0.40 -0.04 0.93 -0.26 1fvyA6 LEU 15 HD23 -0.62 0.03 -0.27 -0.04 0.89 -0.01 1fvyA6 ASN 16 H -0.12 0.00 -0.20 -0.55 8.53 7.67 1fvyA6 ASN 16 HA -0.03 0.21 0.58 -0.75 4.76 4.77 1fvyA6 ASN 16 HB2 -0.02 0.29 -0.07 -0.04 2.88 3.04 1fvyA6 ASN 16 HB3 -0.03 -0.37 0.04 -0.04 2.79 2.39 1fvyA6 ASN 16 HD21 -0.01 -0.42 0.09 -0.04 7.03 6.64 1fvyA6 ASN 16 HD22 -0.01 0.09 -0.02 -0.04 7.74 7.76 1fvyA6 SER 17 H -0.03 -0.24 0.12 -0.55 8.46 7.76 1fvyA6 SER 17 HA -0.03 0.22 0.54 -0.75 4.49 4.47 1fvyA6 SER 17 HB2 -0.01 -0.09 -0.13 -0.04 3.95 3.68 1fvyA6 SER 17 HB3 -0.01 0.03 0.03 -0.04 3.93 3.93 1fvyA6 MET 18 H -0.01 0.15 0.20 -0.55 8.47 8.26 1fvyA6 MET 18 HA 0.01 0.22 0.68 -0.75 4.52 4.67 1fvyA6 MET 18 HB2 0.01 -0.00 0.12 -0.04 2.15 2.23 1fvyA6 MET 18 HB3 0.01 0.05 0.08 -0.04 2.03 2.13 1fvyA6 MET 18 HG2 0.01 0.06 0.03 -0.04 2.63 2.68 1fvyA6 MET 18 HG3 0.00 -0.01 -0.11 -0.04 2.56 2.40 1fvyA6 MET 18 HE3 -0.00 -0.01 0.02 -0.04 2.10 2.06 1fvyA6 GLU 19 H -0.01 -0.13 0.00 -0.55 8.60 7.91 1fvyA6 GLU 19 HA 0.05 0.14 0.40 -0.75 4.29 4.12 1fvyA6 GLU 19 HB2 -0.06 -0.17 0.04 -0.04 2.09 1.85 1fvyA6 GLU 19 HB3 -0.02 0.12 -0.04 -0.04 1.99 2.00 1fvyA6 GLU 19 HG2 0.02 0.06 -0.00 -0.04 2.34 2.38 1fvyA6 GLU 19 HG3 -0.01 -0.10 0.02 -0.04 2.34 2.21 1fvyA6 ARG 20 H -0.06 0.02 -0.29 -0.55 8.46 7.58 1fvyA6 ARG 20 HA -0.06 0.05 0.23 -0.75 4.34 3.82 1fvyA6 ARG 20 HB2 -0.05 0.38 -0.19 -0.04 1.90 2.00 1fvyA6 ARG 20 HB3 -0.22 -0.10 -0.41 -0.04 1.80 1.03 1fvyA6 ARG 20 HG2 -0.02 -0.21 -0.13 -0.04 1.67 1.26 1fvyA6 ARG 20 HG3 -0.04 0.11 -0.05 -0.04 1.67 1.65 1fvyA6 ARG 20 HD2 -0.15 -0.11 -0.20 -0.04 3.22 2.72 1fvyA6 ARG 20 HD3 -0.06 -0.26 -0.21 -0.04 3.22 2.65 1fvyA6 VAL 21 H 0.03 0.05 -0.53 -0.55 8.24 7.24 1fvyA6 VAL 21 HA 0.07 0.09 0.37 -0.75 4.13 3.90 1fvyA6 VAL 21 HB 0.04 0.13 0.19 -0.04 2.12 2.43 1fvyA6 VAL 21 HG13 0.03 -0.00 -0.05 -0.04 0.97 0.91 1fvyA6 VAL 21 HG23 0.02 0.03 0.08 -0.04 0.95 1.04 1fvyA6 GLU 22 H 0.08 0.37 -0.05 -0.55 8.60 8.46 1fvyA6 GLU 22 HA 0.05 0.06 0.47 -0.75 4.29 4.11 1fvyA6 GLU 22 HB2 0.04 -0.02 0.05 -0.04 2.09 2.13 1fvyA6 GLU 22 HB3 0.05 0.01 0.11 -0.04 1.99 2.12 1fvyA6 GLU 22 HG2 0.10 0.15 0.26 -0.04 2.34 2.81 1fvyA6 GLU 22 HG3 0.12 0.00 -0.04 -0.04 2.34 2.38 1fvyA6 TRP 23 H 0.28 0.64 -0.09 -0.55 7.97 8.26 1fvyA6 TRP 23 HA -0.01 -0.03 0.33 -0.75 4.62 4.16 1fvyA6 TRP 23 HB2 -0.03 0.01 0.06 -0.04 3.23 3.23 1fvyA6 TRP 23 HB3 -0.03 0.04 0.11 -0.04 3.23 3.31 1fvyA6 TRP 23 HD1 -0.00 -0.05 -0.01 -0.04 7.22 7.12 1fvyA6 TRP 23 HE1 0.03 -0.02 0.01 -0.04 10.20 10.17 1fvyA6 TRP 23 HE3 -0.01 0.09 -0.39 -0.04 7.59 7.24 1fvyA6 TRP 23 HZ2 0.04 -0.06 -0.02 -0.04 7.44 7.36 1fvyA6 TRP 23 HZ3 0.00 0.09 -0.16 -0.04 7.13 7.02 1fvyA6 TRP 23 HH2 0.01 -0.08 -0.06 -0.04 7.19 7.02 1fvyA6 LEU 24 H 0.32 0.49 -0.34 -0.55 8.37 8.29 1fvyA6 LEU 24 HA 0.11 0.02 0.39 -0.75 4.35 4.12 1fvyA6 LEU 24 HB2 0.17 0.18 0.14 -0.04 1.64 2.09 1fvyA6 LEU 24 HB3 0.15 -0.08 0.09 -0.04 1.64 1.76 1fvyA6 LEU 24 HG 0.55 -0.03 0.08 -0.04 1.64 2.19 1fvyA6 LEU 24 HD13 0.15 0.03 0.02 -0.04 0.93 1.09 1fvyA6 LEU 24 HD23 0.39 -0.01 -0.04 -0.04 0.89 1.18 1fvyA6 ARG 25 H -0.00 0.33 -0.51 -0.55 8.46 7.72 1fvyA6 ARG 25 HA -0.04 0.17 0.92 -0.75 4.34 4.62 1fvyA6 ARG 25 HB2 -0.02 -0.04 -0.01 -0.04 1.90 1.80 1fvyA6 ARG 25 HB3 0.00 0.00 0.02 -0.04 1.80 1.78 1fvyA6 ARG 25 HG2 0.03 0.19 0.17 -0.04 1.67 2.03 1fvyA6 ARG 25 HG3 0.00 -0.01 0.25 -0.04 1.67 1.87 1fvyA6 ARG 25 HD2 0.01 -0.05 0.02 -0.04 3.22 3.15 1fvyA6 ARG 25 HD3 0.01 -0.02 -0.00 -0.04 3.22 3.16 1fvyA6 LYS 26 H -0.06 0.62 0.22 -0.55 8.42 8.65 1fvyA6 LYS 26 HA -0.08 0.11 0.66 -0.75 4.32 4.26 1fvyA6 LYS 26 HB2 -0.05 -0.00 0.13 -0.04 1.87 1.90 1fvyA6 LYS 26 HB3 -0.03 0.01 0.07 -0.04 1.79 1.79 1fvyA6 LYS 26 HG2 -0.01 -0.04 -0.06 -0.04 1.46 1.32 1fvyA6 LYS 26 HG3 -0.01 0.17 0.05 -0.04 1.46 1.62 1fvyA6 LYS 26 HD2 -0.14 0.08 -0.19 -0.04 1.69 1.40 1fvyA6 LYS 26 HD3 -0.09 -0.06 -0.39 -0.04 1.68 1.10 1fvyA6 LYS 26 HE2 0.04 -0.02 -0.16 -0.04 2.99 2.82 1fvyA6 LYS 26 HE3 0.10 -0.09 -0.53 -0.04 2.99 2.43 1fvyA6 LYS 27 H -0.32 0.28 -0.40 -0.55 8.42 7.43 1fvyA6 LYS 27 HA -0.45 -0.01 0.37 -0.75 4.32 3.48 1fvyA6 LYS 27 HB2 -0.69 0.21 0.11 -0.04 1.87 1.46 1fvyA6 LYS 27 HB3 -0.49 -0.04 -0.02 -0.04 1.79 1.20 1fvyA6 LYS 27 HG2 -1.12 -0.09 0.08 -0.04 1.46 0.28 1fvyA6 LYS 27 HG3 -2.87 0.15 0.04 -0.04 1.46 -1.27 1fvyA6 LYS 27 HD2 -0.66 -0.01 -0.03 -0.04 1.69 0.95 1fvyA6 LYS 27 HD3 -0.72 -0.01 -0.04 -0.04 1.68 0.87 1fvyA6 LYS 27 HE2 -0.30 0.03 -0.25 -0.04 2.99 2.44 1fvyA6 LYS 27 HE3 -0.19 -0.03 -0.04 -0.04 2.99 2.69 1fvyA6 LEU 28 H -0.20 0.16 -0.17 -0.55 8.37 7.61 1fvyA6 LEU 28 HA -0.11 0.05 0.34 -0.75 4.35 3.87 1fvyA6 LEU 28 HB2 -0.07 0.01 0.03 -0.04 1.64 1.56 1fvyA6 LEU 28 HB3 -0.11 -0.02 0.07 -0.04 1.64 1.53 1fvyA6 LEU 28 HG -0.10 -0.13 0.01 -0.04 1.64 1.37 1fvyA6 LEU 28 HD13 -0.05 0.01 -0.16 -0.04 0.93 0.69 1fvyA6 LEU 28 HD23 -0.08 0.00 0.04 -0.04 0.89 0.81 1fvyA6 GLN 29 H -0.10 0.01 -0.49 -0.55 8.47 7.34 1fvyA6 GLN 29 HA -0.05 -0.00 0.44 -0.75 4.36 4.00 1fvyA6 GLN 29 HB2 -0.06 0.07 0.20 -0.04 2.15 2.33 1fvyA6 GLN 29 HB3 -0.04 0.02 0.06 -0.04 2.02 2.02 1fvyA6 GLN 29 HG2 -0.04 -0.01 0.01 -0.04 2.40 2.32 1fvyA6 GLN 29 HG3 -0.06 -0.02 0.06 -0.04 2.39 2.33 1fvyA6 GLN 29 HE21 -0.05 0.15 -0.10 -0.04 6.97 6.94 1fvyA6 GLN 29 HE22 -0.03 -0.05 -0.06 -0.04 7.69 7.52 1fvyA6 ASP 30 H -0.09 0.59 -0.01 -0.55 8.40 8.35 1fvyA6 ASP 30 HA -0.05 -0.05 0.30 -0.75 4.63 4.08 1fvyA6 ASP 30 HB2 -0.05 0.14 -0.48 -0.04 2.71 2.28 1fvyA6 ASP 30 HB3 -0.03 0.03 0.03 -0.04 2.70 2.69 1fvyA6 VAL 31 H -0.01 0.06 0.05 -0.55 8.24 7.79 1fvyA6 VAL 31 HA -0.01 0.25 0.62 -0.75 4.13 4.24 1fvyA6 VAL 31 HB 0.00 0.02 -0.23 -0.04 2.12 1.88 1fvyA6 VAL 31 HG13 0.01 -0.01 0.03 -0.04 0.97 0.96 1fvyA6 VAL 31 HG23 0.01 0.00 0.02 -0.04 0.95 0.94