============================================================================= 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 -3.108 0.045 4.940 -99.200 -91.000 HIS 14 0.900 -1.579 -4.843 -6.716 -99.200 -91.000 TRP 23 1.040 2.949 -0.053 -3.658 -99.200 -91.000 TRP6 23 1.020 0.748 0.602 -3.033 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fvyA20 SER 1 HA 0.01 0.00 0.20 -0.75 4.49 3.94 1fvyA20 SER 1 HB2 0.01 0.03 0.04 -0.04 3.95 3.99 1fvyA20 SER 1 HB3 0.02 -0.16 0.08 -0.04 3.93 3.82 1fvyA20 VAL 2 H 0.02 0.09 -0.02 -0.55 8.24 7.78 1fvyA20 VAL 2 HA 0.02 0.22 0.80 -0.75 4.13 4.41 1fvyA20 VAL 2 HB 0.03 -0.20 0.20 -0.04 2.12 2.11 1fvyA20 VAL 2 HG13 0.03 -0.02 0.04 -0.04 0.97 0.97 1fvyA20 VAL 2 HG23 0.02 0.06 -0.21 -0.04 0.95 0.79 1fvyA20 SER 3 H 0.03 -0.00 0.24 -0.55 8.46 8.18 1fvyA20 SER 3 HA 0.02 0.35 0.86 -0.75 4.49 4.95 1fvyA20 SER 3 HB2 0.03 0.10 -0.11 -0.04 3.95 3.93 1fvyA20 SER 3 HB3 0.03 -0.32 0.10 -0.04 3.93 3.70 1fvyA20 GLU 4 H 0.01 0.25 0.13 -0.55 8.60 8.44 1fvyA20 GLU 4 HA 0.00 0.16 0.54 -0.75 4.29 4.24 1fvyA20 GLU 4 HB2 0.00 0.00 0.14 -0.04 2.09 2.19 1fvyA20 GLU 4 HB3 -0.01 0.05 0.12 -0.04 1.99 2.11 1fvyA20 GLU 4 HG2 0.00 0.01 0.02 -0.04 2.34 2.34 1fvyA20 GLU 4 HG3 -0.01 0.04 0.04 -0.04 2.34 2.38 1fvyA20 ILE 5 H 0.02 -0.13 -0.61 -0.55 8.25 6.98 1fvyA20 ILE 5 HA -0.10 0.28 0.79 -0.75 4.18 4.39 1fvyA20 ILE 5 HB 0.05 -0.13 0.08 -0.04 1.89 1.85 1fvyA20 ILE 5 HG12 0.02 0.08 -0.05 -0.04 1.49 1.50 1fvyA20 ILE 5 HG13 -0.02 0.22 -0.30 -0.04 1.21 1.06 1fvyA20 ILE 5 HG23 0.14 0.03 -0.08 -0.04 0.93 0.99 1fvyA20 ILE 5 HD13 0.01 -0.05 -0.11 -0.04 0.88 0.69 1fvyA20 GLN 6 H 0.07 0.02 0.07 -0.55 8.47 8.09 1fvyA20 GLN 6 HA 0.22 0.15 0.40 -0.75 4.36 4.37 1fvyA20 GLN 6 HB2 0.08 0.12 0.12 -0.04 2.15 2.42 1fvyA20 GLN 6 HB3 0.06 -0.16 0.22 -0.04 2.02 2.10 1fvyA20 GLN 6 HG2 0.04 -0.06 0.03 -0.04 2.40 2.38 1fvyA20 GLN 6 HG3 0.06 0.06 -0.40 -0.04 2.39 2.07 1fvyA20 GLN 6 HE21 0.07 -0.04 0.02 -0.04 6.97 6.98 1fvyA20 GLN 6 HE22 0.04 0.06 -0.01 -0.04 7.69 7.73 1fvyA20 LEU 7 H 0.05 0.13 -0.04 -0.55 8.37 7.96 1fvyA20 LEU 7 HA 0.05 0.07 0.36 -0.75 4.35 4.08 1fvyA20 LEU 7 HB2 0.03 0.13 0.14 -0.04 1.64 1.89 1fvyA20 LEU 7 HB3 0.04 0.07 -0.05 -0.04 1.64 1.66 1fvyA20 LEU 7 HG 0.03 0.00 0.05 -0.04 1.64 1.69 1fvyA20 LEU 7 HD13 0.03 -0.01 0.13 -0.04 0.93 1.03 1fvyA20 LEU 7 HD23 0.02 0.04 0.00 -0.04 0.89 0.91 1fvyA20 MET 8 H 0.01 0.01 -0.60 -0.55 8.47 7.35 1fvyA20 MET 8 HA 0.15 0.05 0.26 -0.75 4.52 4.22 1fvyA20 MET 8 HB2 -0.20 0.16 0.05 -0.04 2.15 2.13 1fvyA20 MET 8 HB3 -0.01 0.01 -0.03 -0.04 2.03 1.96 1fvyA20 MET 8 HG2 -0.01 -0.23 -0.35 -0.04 2.63 2.00 1fvyA20 MET 8 HG3 -0.06 0.19 -0.01 -0.04 2.56 2.64 1fvyA20 MET 8 HE3 0.04 -0.03 -0.20 -0.04 2.10 1.88 1fvyA20 HIS 9 H -0.03 0.46 -0.17 -0.55 8.41 8.12 1fvyA20 HIS 9 HA 0.12 0.07 0.37 -0.75 4.63 4.44 1fvyA20 HIS 9 HB2 0.05 0.10 0.21 -0.04 3.26 3.58 1fvyA20 HIS 9 HB3 0.05 -0.03 -0.01 -0.04 3.20 3.17 1fvyA20 HIS 9 HD2 0.04 -0.16 -0.28 -0.04 6.97 6.52 1fvyA20 HIS 9 HE1 0.04 0.10 0.05 -0.04 7.75 7.90 1fvyA20 ASN 10 H 0.14 0.50 -0.11 -0.55 8.53 8.51 1fvyA20 ASN 10 HA 0.06 0.03 0.39 -0.75 4.76 4.48 1fvyA20 ASN 10 HB2 0.07 0.05 0.16 -0.04 2.88 3.11 1fvyA20 ASN 10 HB3 0.04 -0.02 -0.01 -0.04 2.79 2.77 1fvyA20 ASN 10 HD21 0.09 0.32 -0.03 -0.04 7.03 7.37 1fvyA20 ASN 10 HD22 0.06 -0.05 -0.03 -0.04 7.74 7.67 1fvyA20 LEU 11 H 0.08 0.63 -0.15 -0.55 8.37 8.38 1fvyA20 LEU 11 HA 0.06 0.03 0.55 -0.75 4.35 4.24 1fvyA20 LEU 11 HB2 0.07 0.18 0.12 -0.04 1.64 1.97 1fvyA20 LEU 11 HB3 0.10 -0.01 0.06 -0.04 1.64 1.75 1fvyA20 LEU 11 HG 0.01 -0.01 0.03 -0.04 1.64 1.63 1fvyA20 LEU 11 HD13 0.03 -0.01 -0.01 -0.04 0.93 0.90 1fvyA20 LEU 11 HD23 -0.02 -0.02 0.08 -0.04 0.89 0.90 1fvyA20 GLY 12 H 0.01 0.33 -0.85 -0.55 8.43 7.37 1fvyA20 GLY 12 HA2 -1.08 0.07 0.78 -0.51 4.01 3.27 1fvyA20 GLY 12 HA3 -0.17 0.09 0.32 -0.51 4.01 3.74 1fvyA20 LYS 13 H -0.28 0.06 -0.20 -0.55 8.42 7.45 1fvyA20 LYS 13 HA -0.18 0.11 0.80 -0.75 4.32 4.30 1fvyA20 LYS 13 HB2 -0.04 0.10 0.08 -0.04 1.87 1.96 1fvyA20 LYS 13 HB3 -0.06 -0.02 -0.05 -0.04 1.79 1.62 1fvyA20 LYS 13 HG2 -0.00 0.22 -0.35 -0.04 1.46 1.28 1fvyA20 LYS 13 HG3 0.01 -0.02 -0.03 -0.04 1.46 1.37 1fvyA20 LYS 13 HD2 -0.04 -0.06 0.09 -0.04 1.69 1.64 1fvyA20 LYS 13 HD3 0.01 0.00 -0.02 -0.04 1.68 1.63 1fvyA20 LYS 13 HE2 -0.01 0.00 -0.02 -0.04 2.99 2.92 1fvyA20 LYS 13 HE3 -0.03 -0.02 -0.02 -0.04 2.99 2.87 1fvyA20 HIS 14 H -0.15 0.09 0.06 -0.55 8.41 7.86 1fvyA20 HIS 14 HA -0.08 0.08 0.31 -0.75 4.63 4.19 1fvyA20 HIS 14 HB2 -0.09 0.06 -0.02 -0.04 3.26 3.16 1fvyA20 HIS 14 HB3 -0.09 0.04 0.11 -0.04 3.20 3.21 1fvyA20 HIS 14 HD2 -0.18 0.00 -0.05 -0.04 6.97 6.69 1fvyA20 HIS 14 HE1 -0.29 0.01 -0.02 -0.04 7.75 7.41 1fvyA20 LEU 15 H -1.11 0.02 -0.41 -0.55 8.37 6.32 1fvyA20 LEU 15 HA -0.12 0.04 0.26 -0.75 4.35 3.78 1fvyA20 LEU 15 HB2 -0.24 -0.26 -0.03 -0.04 1.64 1.06 1fvyA20 LEU 15 HB3 -0.19 -0.00 -0.04 -0.04 1.64 1.36 1fvyA20 LEU 15 HG -0.91 0.05 -0.08 -0.04 1.64 0.66 1fvyA20 LEU 15 HD13 -0.75 0.05 -0.48 -0.04 0.93 -0.29 1fvyA20 LEU 15 HD23 -0.70 0.00 -0.25 -0.04 0.89 -0.10 1fvyA20 ASN 16 H -0.12 0.02 -0.18 -0.55 8.53 7.71 1fvyA20 ASN 16 HA -0.03 0.22 0.57 -0.75 4.76 4.76 1fvyA20 ASN 16 HB2 -0.03 0.28 -0.07 -0.04 2.88 3.02 1fvyA20 ASN 16 HB3 -0.03 -0.36 0.05 -0.04 2.79 2.40 1fvyA20 ASN 16 HD21 -0.01 -0.41 0.09 -0.04 7.03 6.66 1fvyA20 ASN 16 HD22 -0.01 0.09 -0.02 -0.04 7.74 7.76 1fvyA20 SER 17 H -0.03 -0.22 0.13 -0.55 8.46 7.79 1fvyA20 SER 17 HA -0.03 0.21 0.55 -0.75 4.49 4.47 1fvyA20 SER 17 HB2 -0.01 -0.08 -0.14 -0.04 3.95 3.67 1fvyA20 SER 17 HB3 -0.01 0.03 0.03 -0.04 3.93 3.94 1fvyA20 MET 18 H -0.01 0.14 0.20 -0.55 8.47 8.26 1fvyA20 MET 18 HA 0.01 0.22 0.68 -0.75 4.52 4.67 1fvyA20 MET 18 HB2 0.00 -0.01 0.14 -0.04 2.15 2.24 1fvyA20 MET 18 HB3 0.01 0.05 0.06 -0.04 2.03 2.12 1fvyA20 MET 18 HG2 0.01 0.05 0.03 -0.04 2.63 2.68 1fvyA20 MET 18 HG3 0.01 0.06 0.01 -0.04 2.56 2.60 1fvyA20 MET 18 HE3 0.00 0.02 0.01 -0.04 2.10 2.09 1fvyA20 GLU 19 H -0.01 -0.14 0.00 -0.55 8.60 7.90 1fvyA20 GLU 19 HA 0.05 0.15 0.41 -0.75 4.29 4.13 1fvyA20 GLU 19 HB2 -0.07 -0.18 0.07 -0.04 2.09 1.87 1fvyA20 GLU 19 HB3 -0.04 0.12 -0.03 -0.04 1.99 1.99 1fvyA20 GLU 19 HG2 0.01 0.07 0.01 -0.04 2.34 2.38 1fvyA20 GLU 19 HG3 -0.01 -0.11 0.03 -0.04 2.34 2.21 1fvyA20 ARG 20 H -0.06 0.03 -0.19 -0.55 8.46 7.68 1fvyA20 ARG 20 HA 0.03 0.07 0.31 -0.75 4.34 3.99 1fvyA20 ARG 20 HB2 -0.01 0.22 0.16 -0.04 1.90 2.23 1fvyA20 ARG 20 HB3 -0.18 -0.07 0.05 -0.04 1.80 1.55 1fvyA20 ARG 20 HG2 -0.01 -0.16 -0.09 -0.04 1.67 1.38 1fvyA20 ARG 20 HG3 -0.02 0.08 -0.01 -0.04 1.67 1.68 1fvyA20 ARG 20 HD2 -0.14 -0.11 -0.07 -0.04 3.22 2.86 1fvyA20 ARG 20 HD3 -0.05 -0.24 -0.18 -0.04 3.22 2.71 1fvyA20 VAL 21 H 0.04 0.05 -0.62 -0.55 8.24 7.15 1fvyA20 VAL 21 HA 0.07 0.09 0.39 -0.75 4.13 3.91 1fvyA20 VAL 21 HB 0.04 0.17 0.17 -0.04 2.12 2.46 1fvyA20 VAL 21 HG13 0.03 -0.00 -0.05 -0.04 0.97 0.91 1fvyA20 VAL 21 HG23 0.02 0.02 0.10 -0.04 0.95 1.05 1fvyA20 GLU 22 H 0.09 0.34 -0.07 -0.55 8.60 8.40 1fvyA20 GLU 22 HA 0.05 0.11 0.59 -0.75 4.29 4.29 1fvyA20 GLU 22 HB2 0.04 -0.02 0.10 -0.04 2.09 2.17 1fvyA20 GLU 22 HB3 0.05 0.01 0.10 -0.04 1.99 2.12 1fvyA20 GLU 22 HG2 0.14 0.23 0.15 -0.04 2.34 2.82 1fvyA20 GLU 22 HG3 0.09 -0.05 -0.13 -0.04 2.34 2.21 1fvyA20 TRP 23 H 0.28 0.49 -0.08 -0.55 7.97 8.11 1fvyA20 TRP 23 HA -0.01 0.00 0.51 -0.75 4.62 4.37 1fvyA20 TRP 23 HB2 -0.02 0.05 0.02 -0.04 3.23 3.23 1fvyA20 TRP 23 HB3 -0.03 0.07 0.07 -0.04 3.23 3.29 1fvyA20 TRP 23 HD1 -0.01 -0.02 -0.02 -0.04 7.22 7.14 1fvyA20 TRP 23 HE1 0.02 0.01 -0.01 -0.04 10.20 10.18 1fvyA20 TRP 23 HE3 -0.02 0.14 -0.44 -0.04 7.59 7.22 1fvyA20 TRP 23 HZ2 0.04 -0.00 -0.01 -0.04 7.44 7.42 1fvyA20 TRP 23 HZ3 -0.03 0.14 -0.09 -0.04 7.13 7.11 1fvyA20 TRP 23 HH2 0.01 0.01 -0.08 -0.04 7.19 7.09 1fvyA20 LEU 24 H 0.28 0.50 -0.24 -0.55 8.37 8.37 1fvyA20 LEU 24 HA 0.12 0.07 0.53 -0.75 4.35 4.31 1fvyA20 LEU 24 HB2 0.22 0.17 0.16 -0.04 1.64 2.15 1fvyA20 LEU 24 HB3 0.29 -0.08 0.19 -0.04 1.64 2.00 1fvyA20 LEU 24 HG 0.52 -0.05 0.07 -0.04 1.64 2.14 1fvyA20 LEU 24 HD13 0.23 -0.01 0.06 -0.04 0.93 1.17 1fvyA20 LEU 24 HD23 0.35 -0.01 -0.08 -0.04 0.89 1.12 1fvyA20 ARG 25 H -0.06 0.08 -0.78 -0.55 8.46 7.15 1fvyA20 ARG 25 HA -0.02 0.14 0.70 -0.75 4.34 4.41 1fvyA20 ARG 25 HB2 -0.01 -0.02 -0.02 -0.04 1.90 1.81 1fvyA20 ARG 25 HB3 0.02 0.07 -0.02 -0.04 1.80 1.84 1fvyA20 ARG 25 HG2 0.04 0.29 0.02 -0.04 1.67 1.98 1fvyA20 ARG 25 HG3 0.02 -0.02 -0.13 -0.04 1.67 1.51 1fvyA20 ARG 25 HD2 0.01 0.05 0.20 -0.04 3.22 3.43 1fvyA20 ARG 25 HD3 -0.00 -0.03 0.00 -0.04 3.22 3.15 1fvyA20 LYS 26 H -0.07 0.44 0.18 -0.55 8.42 8.42 1fvyA20 LYS 26 HA -0.08 0.15 0.68 -0.75 4.32 4.32 1fvyA20 LYS 26 HB2 -0.06 -0.00 0.13 -0.04 1.87 1.89 1fvyA20 LYS 26 HB3 -0.04 0.01 0.10 -0.04 1.79 1.82 1fvyA20 LYS 26 HG2 -0.03 -0.05 0.03 -0.04 1.46 1.37 1fvyA20 LYS 26 HG3 -0.03 0.23 0.21 -0.04 1.46 1.83 1fvyA20 LYS 26 HD2 -0.19 -0.14 0.18 -0.04 1.69 1.49 1fvyA20 LYS 26 HD3 -0.15 -0.03 -0.35 -0.04 1.68 1.11 1fvyA20 LYS 26 HE2 -0.01 -0.03 -0.08 -0.04 2.99 2.83 1fvyA20 LYS 26 HE3 0.02 -0.01 -0.36 -0.04 2.99 2.61 1fvyA20 LYS 27 H -0.31 0.15 -0.11 -0.55 8.42 7.60 1fvyA20 LYS 27 HA -0.34 0.04 0.43 -0.75 4.32 3.69 1fvyA20 LYS 27 HB2 -0.77 0.26 0.25 -0.04 1.87 1.57 1fvyA20 LYS 27 HB3 -0.64 0.01 -0.01 -0.04 1.79 1.11 1fvyA20 LYS 27 HG2 -0.73 -0.06 0.09 -0.04 1.46 0.72 1fvyA20 LYS 27 HG3 -2.41 0.07 0.13 -0.04 1.46 -0.78 1fvyA20 LYS 27 HD2 -0.51 -0.03 0.01 -0.04 1.69 1.12 1fvyA20 LYS 27 HD3 -1.26 0.02 -0.01 -0.04 1.68 0.39 1fvyA20 LYS 27 HE2 -0.19 -0.01 -0.05 -0.04 2.99 2.70 1fvyA20 LYS 27 HE3 -0.35 0.03 -0.17 -0.04 2.99 2.47 1fvyA20 LEU 28 H -0.24 0.11 -0.17 -0.55 8.37 7.53 1fvyA20 LEU 28 HA -0.13 0.04 0.30 -0.75 4.35 3.81 1fvyA20 LEU 28 HB2 -0.08 0.01 0.03 -0.04 1.64 1.55 1fvyA20 LEU 28 HB3 -0.13 -0.02 0.05 -0.04 1.64 1.49 1fvyA20 LEU 28 HG -0.11 -0.06 -0.07 -0.04 1.64 1.36 1fvyA20 LEU 28 HD13 -0.05 0.00 -0.15 -0.04 0.93 0.69 1fvyA20 LEU 28 HD23 -0.09 -0.01 -0.05 -0.04 0.89 0.70 1fvyA20 GLN 29 H -0.11 0.01 -0.66 -0.55 8.47 7.17 1fvyA20 GLN 29 HA -0.05 0.03 0.49 -0.75 4.36 4.07 1fvyA20 GLN 29 HB2 -0.07 0.00 0.19 -0.04 2.15 2.23 1fvyA20 GLN 29 HB3 -0.04 0.04 0.03 -0.04 2.02 2.01 1fvyA20 GLN 29 HG2 -0.04 -0.02 0.00 -0.04 2.40 2.30 1fvyA20 GLN 29 HG3 -0.06 0.03 0.02 -0.04 2.39 2.34 1fvyA20 GLN 29 HE21 -0.04 0.35 -0.09 -0.04 6.97 7.15 1fvyA20 GLN 29 HE22 -0.03 -0.08 -0.07 -0.04 7.69 7.47 1fvyA20 ASP 30 H -0.09 0.52 0.05 -0.55 8.40 8.33 1fvyA20 ASP 30 HA -0.07 -0.03 0.31 -0.75 4.63 4.09 1fvyA20 ASP 30 HB2 -0.05 -0.22 0.17 -0.04 2.71 2.56 1fvyA20 ASP 30 HB3 -0.09 0.21 0.09 -0.04 2.70 2.86 1fvyA20 VAL 31 H -0.03 0.06 0.08 -0.55 8.24 7.79 1fvyA20 VAL 31 HA -0.02 0.11 0.37 -0.75 4.13 3.84 1fvyA20 VAL 31 HB -0.02 0.01 0.12 -0.04 2.12 2.18 1fvyA20 VAL 31 HG13 -0.01 0.00 0.05 -0.04 0.97 0.97 1fvyA20 VAL 31 HG23 -0.02 -0.01 0.01 -0.04 0.95 0.90