============================================================================= 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 -4.968 1.140 5.813 -99.200 -91.000 HIS 14 0.900 -2.304 -5.042 -4.716 -99.200 -91.000 TRP 23 1.040 2.108 -0.000 -2.726 -99.200 -91.000 TRP6 23 1.020 0.198 0.656 -1.475 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fvyA5 SER 1 HA 0.00 0.01 0.18 -0.75 4.49 3.92 1fvyA5 SER 1 HB2 0.01 0.04 0.03 -0.04 3.95 3.99 1fvyA5 SER 1 HB3 0.02 -0.20 0.07 -0.04 3.93 3.78 1fvyA5 VAL 2 H 0.02 0.04 -0.02 -0.55 8.24 7.73 1fvyA5 VAL 2 HA 0.01 0.24 0.78 -0.75 4.13 4.41 1fvyA5 VAL 2 HB 0.03 -0.30 0.01 -0.04 2.12 1.81 1fvyA5 VAL 2 HG13 0.03 -0.00 -0.01 -0.04 0.97 0.94 1fvyA5 VAL 2 HG23 0.03 0.06 -0.32 -0.04 0.95 0.68 1fvyA5 SER 3 H 0.02 -0.08 0.18 -0.55 8.46 8.03 1fvyA5 SER 3 HA 0.01 0.37 0.89 -0.75 4.49 5.00 1fvyA5 SER 3 HB2 0.02 -0.20 0.16 -0.04 3.95 3.90 1fvyA5 SER 3 HB3 0.01 -0.01 0.19 -0.04 3.93 4.08 1fvyA5 GLU 4 H 0.00 0.22 0.16 -0.55 8.60 8.45 1fvyA5 GLU 4 HA -0.00 0.14 0.35 -0.75 4.29 4.02 1fvyA5 GLU 4 HB2 -0.00 -0.05 0.16 -0.04 2.09 2.16 1fvyA5 GLU 4 HB3 -0.01 0.07 0.03 -0.04 1.99 2.04 1fvyA5 GLU 4 HG2 -0.00 0.05 0.05 -0.04 2.34 2.39 1fvyA5 GLU 4 HG3 -0.00 0.05 0.07 -0.04 2.34 2.42 1fvyA5 ILE 5 H -0.01 -0.12 -0.41 -0.55 8.25 7.15 1fvyA5 ILE 5 HA -0.11 0.27 0.79 -0.75 4.18 4.37 1fvyA5 ILE 5 HB 0.02 -0.12 0.10 -0.04 1.89 1.86 1fvyA5 ILE 5 HG12 0.02 0.08 -0.03 -0.04 1.49 1.51 1fvyA5 ILE 5 HG13 -0.01 0.10 -0.26 -0.04 1.21 0.99 1fvyA5 ILE 5 HG23 0.10 0.03 -0.09 -0.04 0.93 0.93 1fvyA5 ILE 5 HD13 0.01 -0.03 -0.02 -0.04 0.88 0.80 1fvyA5 GLN 6 H 0.01 -0.00 0.05 -0.55 8.47 7.98 1fvyA5 GLN 6 HA 0.21 0.15 0.41 -0.75 4.36 4.37 1fvyA5 GLN 6 HB2 0.08 0.09 0.14 -0.04 2.15 2.42 1fvyA5 GLN 6 HB3 0.04 -0.27 0.21 -0.04 2.02 1.96 1fvyA5 GLN 6 HG2 0.05 0.07 0.01 -0.04 2.40 2.49 1fvyA5 GLN 6 HG3 0.06 0.01 -0.16 -0.04 2.39 2.27 1fvyA5 GLN 6 HE21 0.18 -0.12 0.12 -0.04 6.97 7.11 1fvyA5 GLN 6 HE22 0.14 0.07 0.01 -0.04 7.69 7.88 1fvyA5 LEU 7 H -0.01 0.36 -0.08 -0.55 8.37 8.09 1fvyA5 LEU 7 HA 0.03 0.01 0.37 -0.75 4.35 4.00 1fvyA5 LEU 7 HB2 0.02 0.01 0.05 -0.04 1.64 1.68 1fvyA5 LEU 7 HB3 0.03 0.08 -0.04 -0.04 1.64 1.66 1fvyA5 LEU 7 HG 0.03 -0.06 0.07 -0.04 1.64 1.63 1fvyA5 LEU 7 HD13 0.02 0.02 -0.12 -0.04 0.93 0.82 1fvyA5 LEU 7 HD23 0.07 -0.00 -0.16 -0.04 0.89 0.75 1fvyA5 MET 8 H -0.06 0.16 -0.50 -0.55 8.47 7.52 1fvyA5 MET 8 HA 0.35 0.05 0.24 -0.75 4.52 4.41 1fvyA5 MET 8 HB2 -0.29 0.16 0.10 -0.04 2.15 2.08 1fvyA5 MET 8 HB3 0.10 0.00 0.00 -0.04 2.03 2.09 1fvyA5 MET 8 HG2 0.05 -0.05 -0.01 -0.04 2.63 2.58 1fvyA5 MET 8 HG3 -0.07 0.04 0.01 -0.04 2.56 2.50 1fvyA5 MET 8 HE3 -0.05 0.02 0.05 -0.04 2.10 2.07 1fvyA5 HIS 9 H -0.26 0.25 -0.29 -0.55 8.41 7.57 1fvyA5 HIS 9 HA 0.09 0.08 0.39 -0.75 4.63 4.43 1fvyA5 HIS 9 HB2 0.05 0.09 0.17 -0.04 3.26 3.53 1fvyA5 HIS 9 HB3 0.04 -0.02 0.02 -0.04 3.20 3.20 1fvyA5 HIS 9 HD2 0.04 -0.13 -0.06 -0.04 6.97 6.77 1fvyA5 HIS 9 HE1 0.05 0.01 -0.02 -0.04 7.75 7.75 1fvyA5 ASN 10 H 0.10 0.48 -0.08 -0.55 8.53 8.49 1fvyA5 ASN 10 HA 0.05 0.01 0.38 -0.75 4.76 4.45 1fvyA5 ASN 10 HB2 0.04 0.04 0.17 -0.04 2.88 3.10 1fvyA5 ASN 10 HB3 0.02 -0.00 -0.02 -0.04 2.79 2.75 1fvyA5 ASN 10 HD21 0.07 0.25 -0.14 -0.04 7.03 7.16 1fvyA5 ASN 10 HD22 0.05 -0.05 -0.08 -0.04 7.74 7.63 1fvyA5 LEU 11 H 0.05 0.66 -0.20 -0.55 8.37 8.33 1fvyA5 LEU 11 HA 0.11 0.03 0.66 -0.75 4.35 4.39 1fvyA5 LEU 11 HB2 0.08 0.21 0.08 -0.04 1.64 1.97 1fvyA5 LEU 11 HB3 0.04 -0.05 0.17 -0.04 1.64 1.77 1fvyA5 LEU 11 HG -0.18 -0.04 0.04 -0.04 1.64 1.41 1fvyA5 LEU 11 HD13 -0.02 0.02 -0.16 -0.04 0.93 0.72 1fvyA5 LEU 11 HD23 0.01 -0.00 -0.01 -0.04 0.89 0.85 1fvyA5 GLY 12 H -0.11 0.37 -0.76 -0.55 8.43 7.38 1fvyA5 GLY 12 HA2 -1.30 0.08 0.79 -0.51 4.01 3.07 1fvyA5 GLY 12 HA3 -0.09 0.13 0.36 -0.51 4.01 3.89 1fvyA5 LYS 13 H -0.51 -0.01 -0.18 -0.55 8.42 7.17 1fvyA5 LYS 13 HA -0.18 0.06 0.56 -0.75 4.32 4.00 1fvyA5 LYS 13 HB2 -0.06 -0.02 -0.01 -0.04 1.87 1.74 1fvyA5 LYS 13 HB3 -0.06 0.17 -0.20 -0.04 1.79 1.65 1fvyA5 LYS 13 HG2 -0.01 0.10 -0.03 -0.04 1.46 1.47 1fvyA5 LYS 13 HG3 -0.04 -0.11 0.07 -0.04 1.46 1.33 1fvyA5 LYS 13 HD2 0.02 0.03 -0.00 -0.04 1.69 1.69 1fvyA5 LYS 13 HD3 -0.03 0.02 -0.40 -0.04 1.68 1.23 1fvyA5 LYS 13 HE2 -0.02 -0.01 -0.07 -0.04 2.99 2.84 1fvyA5 LYS 13 HE3 -0.00 0.01 -0.03 -0.04 2.99 2.93 1fvyA5 HIS 14 H -0.22 0.12 0.08 -0.55 8.41 7.85 1fvyA5 HIS 14 HA -0.08 0.10 0.33 -0.75 4.63 4.22 1fvyA5 HIS 14 HB2 -0.09 0.06 -0.02 -0.04 3.26 3.17 1fvyA5 HIS 14 HB3 -0.09 0.06 0.12 -0.04 3.20 3.25 1fvyA5 HIS 14 HD2 -0.21 0.15 0.14 -0.04 6.97 7.01 1fvyA5 HIS 14 HE1 -0.26 0.03 -0.01 -0.04 7.75 7.46 1fvyA5 LEU 15 H -1.10 0.02 -0.32 -0.55 8.37 6.42 1fvyA5 LEU 15 HA -0.11 0.06 0.25 -0.75 4.35 3.80 1fvyA5 LEU 15 HB2 -0.23 -0.28 -0.10 -0.04 1.64 0.99 1fvyA5 LEU 15 HB3 -0.16 0.01 -0.09 -0.04 1.64 1.36 1fvyA5 LEU 15 HG -0.91 0.07 -0.07 -0.04 1.64 0.69 1fvyA5 LEU 15 HD13 -0.75 0.01 -0.41 -0.04 0.93 -0.26 1fvyA5 LEU 15 HD23 -0.58 0.03 -0.33 -0.04 0.89 -0.02 1fvyA5 ASN 16 H -0.12 -0.00 -0.21 -0.55 8.53 7.65 1fvyA5 ASN 16 HA -0.03 0.22 0.57 -0.75 4.76 4.76 1fvyA5 ASN 16 HB2 -0.02 0.29 -0.07 -0.04 2.88 3.03 1fvyA5 ASN 16 HB3 -0.03 -0.38 0.03 -0.04 2.79 2.37 1fvyA5 ASN 16 HD21 -0.01 -0.45 0.08 -0.04 7.03 6.61 1fvyA5 ASN 16 HD22 -0.01 0.09 -0.02 -0.04 7.74 7.76 1fvyA5 SER 17 H -0.03 -0.24 0.11 -0.55 8.46 7.75 1fvyA5 SER 17 HA -0.03 0.21 0.51 -0.75 4.49 4.43 1fvyA5 SER 17 HB2 -0.01 -0.07 -0.21 -0.04 3.95 3.62 1fvyA5 SER 17 HB3 -0.01 0.02 0.03 -0.04 3.93 3.93 1fvyA5 MET 18 H -0.01 0.15 0.20 -0.55 8.47 8.27 1fvyA5 MET 18 HA 0.01 0.22 0.68 -0.75 4.52 4.68 1fvyA5 MET 18 HB2 0.01 0.07 0.11 -0.04 2.15 2.30 1fvyA5 MET 18 HB3 0.00 0.06 0.09 -0.04 2.03 2.14 1fvyA5 MET 18 HG2 0.00 -0.18 0.08 -0.04 2.63 2.49 1fvyA5 MET 18 HG3 0.02 0.04 -0.19 -0.04 2.56 2.38 1fvyA5 MET 18 HE3 0.00 -0.00 0.03 -0.04 2.10 2.08 1fvyA5 GLU 19 H -0.01 -0.12 0.02 -0.55 8.60 7.94 1fvyA5 GLU 19 HA 0.05 0.14 0.41 -0.75 4.29 4.13 1fvyA5 GLU 19 HB2 -0.06 -0.16 0.01 -0.04 2.09 1.85 1fvyA5 GLU 19 HB3 -0.01 0.12 -0.03 -0.04 1.99 2.02 1fvyA5 GLU 19 HG2 -0.00 -0.13 0.04 -0.04 2.34 2.20 1fvyA5 GLU 19 HG3 -0.00 0.15 -0.06 -0.04 2.34 2.39 1fvyA5 ARG 20 H -0.05 0.01 -0.31 -0.55 8.46 7.56 1fvyA5 ARG 20 HA -0.05 0.06 0.24 -0.75 4.34 3.84 1fvyA5 ARG 20 HB2 -0.05 0.35 -0.06 -0.04 1.90 2.10 1fvyA5 ARG 20 HB3 -0.21 -0.13 -0.24 -0.04 1.80 1.18 1fvyA5 ARG 20 HG2 -0.02 -0.16 -0.09 -0.04 1.67 1.36 1fvyA5 ARG 20 HG3 -0.04 0.10 -0.01 -0.04 1.67 1.68 1fvyA5 ARG 20 HD2 -0.14 -0.15 -0.16 -0.04 3.22 2.73 1fvyA5 ARG 20 HD3 -0.06 -0.23 -0.17 -0.04 3.22 2.72 1fvyA5 VAL 21 H 0.03 0.05 -0.49 -0.55 8.24 7.28 1fvyA5 VAL 21 HA 0.07 0.10 0.37 -0.75 4.13 3.91 1fvyA5 VAL 21 HB 0.04 0.13 0.20 -0.04 2.12 2.45 1fvyA5 VAL 21 HG13 0.03 0.00 -0.08 -0.04 0.97 0.88 1fvyA5 VAL 21 HG23 0.02 0.03 0.09 -0.04 0.95 1.05 1fvyA5 GLU 22 H 0.07 0.38 -0.03 -0.55 8.60 8.47 1fvyA5 GLU 22 HA 0.05 0.05 0.42 -0.75 4.29 4.05 1fvyA5 GLU 22 HB2 0.05 -0.02 0.06 -0.04 2.09 2.13 1fvyA5 GLU 22 HB3 0.05 0.02 0.12 -0.04 1.99 2.13 1fvyA5 GLU 22 HG2 0.11 0.12 0.24 -0.04 2.34 2.76 1fvyA5 GLU 22 HG3 0.12 0.01 -0.02 -0.04 2.34 2.41 1fvyA5 TRP 23 H 0.28 0.58 -0.16 -0.55 7.97 8.12 1fvyA5 TRP 23 HA -0.01 -0.05 0.38 -0.75 4.62 4.19 1fvyA5 TRP 23 HB2 -0.03 0.05 0.10 -0.04 3.23 3.32 1fvyA5 TRP 23 HB3 -0.03 0.07 0.11 -0.04 3.23 3.34 1fvyA5 TRP 23 HD1 -0.00 -0.04 0.00 -0.04 7.22 7.14 1fvyA5 TRP 23 HE1 0.03 -0.01 0.01 -0.04 10.20 10.20 1fvyA5 TRP 23 HE3 -0.01 0.11 -0.38 -0.04 7.59 7.27 1fvyA5 TRP 23 HZ2 0.04 -0.05 0.00 -0.04 7.44 7.39 1fvyA5 TRP 23 HZ3 0.01 0.05 -0.08 -0.04 7.13 7.07 1fvyA5 TRP 23 HH2 0.01 -0.10 -0.06 -0.04 7.19 7.00 1fvyA5 LEU 24 H 0.28 0.47 -0.40 -0.55 8.37 8.17 1fvyA5 LEU 24 HA 0.10 0.04 0.51 -0.75 4.35 4.25 1fvyA5 LEU 24 HB2 0.16 0.18 0.17 -0.04 1.64 2.11 1fvyA5 LEU 24 HB3 0.15 -0.08 0.18 -0.04 1.64 1.85 1fvyA5 LEU 24 HG 0.57 -0.04 0.04 -0.04 1.64 2.18 1fvyA5 LEU 24 HD13 0.15 0.03 0.04 -0.04 0.93 1.10 1fvyA5 LEU 24 HD23 0.39 -0.01 -0.01 -0.04 0.89 1.22 1fvyA5 ARG 25 H -0.03 0.28 -0.56 -0.55 8.46 7.60 1fvyA5 ARG 25 HA -0.04 0.15 0.83 -0.75 4.34 4.53 1fvyA5 ARG 25 HB2 -0.01 -0.04 0.02 -0.04 1.90 1.83 1fvyA5 ARG 25 HB3 -0.00 -0.01 0.07 -0.04 1.80 1.81 1fvyA5 ARG 25 HG2 0.04 0.00 -0.39 -0.04 1.67 1.28 1fvyA5 ARG 25 HG3 0.03 0.04 0.17 -0.04 1.67 1.87 1fvyA5 ARG 25 HD2 0.01 -0.04 -0.03 -0.04 3.22 3.12 1fvyA5 ARG 25 HD3 0.03 0.00 -0.08 -0.04 3.22 3.13 1fvyA5 LYS 26 H -0.06 0.66 0.27 -0.55 8.42 8.74 1fvyA5 LYS 26 HA -0.07 0.12 0.66 -0.75 4.32 4.28 1fvyA5 LYS 26 HB2 -0.05 -0.01 0.12 -0.04 1.87 1.89 1fvyA5 LYS 26 HB3 -0.03 0.01 0.08 -0.04 1.79 1.81 1fvyA5 LYS 26 HG2 -0.01 -0.03 -0.04 -0.04 1.46 1.34 1fvyA5 LYS 26 HG3 -0.01 0.15 0.07 -0.04 1.46 1.63 1fvyA5 LYS 26 HD2 -0.14 -0.00 -0.04 -0.04 1.69 1.46 1fvyA5 LYS 26 HD3 -0.10 -0.03 -0.42 -0.04 1.68 1.09 1fvyA5 LYS 26 HE2 0.04 -0.01 -0.13 -0.04 2.99 2.85 1fvyA5 LYS 26 HE3 0.09 -0.09 -0.49 -0.04 2.99 2.47 1fvyA5 LYS 27 H -0.29 0.24 -0.21 -0.55 8.42 7.61 1fvyA5 LYS 27 HA -0.34 0.04 0.42 -0.75 4.32 3.69 1fvyA5 LYS 27 HB2 -0.69 0.25 0.21 -0.04 1.87 1.59 1fvyA5 LYS 27 HB3 -0.57 -0.01 -0.00 -0.04 1.79 1.17 1fvyA5 LYS 27 HG2 -0.88 -0.09 0.10 -0.04 1.46 0.55 1fvyA5 LYS 27 HG3 -2.69 0.17 0.14 -0.04 1.46 -0.96 1fvyA5 LYS 27 HD2 -0.55 -0.01 0.01 -0.04 1.69 1.10 1fvyA5 LYS 27 HD3 -0.99 0.02 -0.01 -0.04 1.68 0.66 1fvyA5 LYS 27 HE2 -0.17 0.01 -0.05 -0.04 2.99 2.74 1fvyA5 LYS 27 HE3 -0.32 -0.02 -0.16 -0.04 2.99 2.46 1fvyA5 LEU 28 H -0.22 0.18 -0.14 -0.55 8.37 7.65 1fvyA5 LEU 28 HA -0.12 0.05 0.33 -0.75 4.35 3.86 1fvyA5 LEU 28 HB2 -0.07 0.02 0.02 -0.04 1.64 1.57 1fvyA5 LEU 28 HB3 -0.12 0.00 0.07 -0.04 1.64 1.55 1fvyA5 LEU 28 HG -0.10 -0.12 -0.01 -0.04 1.64 1.36 1fvyA5 LEU 28 HD13 -0.05 0.01 -0.15 -0.04 0.93 0.70 1fvyA5 LEU 28 HD23 -0.08 0.01 0.01 -0.04 0.89 0.79 1fvyA5 GLN 29 H -0.10 0.06 -0.55 -0.55 8.47 7.33 1fvyA5 GLN 29 HA -0.05 0.05 0.40 -0.75 4.36 4.01 1fvyA5 GLN 29 HB2 -0.06 0.06 0.14 -0.04 2.15 2.25 1fvyA5 GLN 29 HB3 -0.04 -0.01 0.01 -0.04 2.02 1.94 1fvyA5 GLN 29 HG2 -0.04 -0.00 0.00 -0.04 2.40 2.32 1fvyA5 GLN 29 HG3 -0.05 0.01 0.03 -0.04 2.39 2.34 1fvyA5 GLN 29 HE21 -0.05 0.40 -0.05 -0.04 6.97 7.23 1fvyA5 GLN 29 HE22 -0.03 -0.07 -0.10 -0.04 7.69 7.46 1fvyA5 ASP 30 H -0.09 0.51 -0.08 -0.55 8.40 8.19 1fvyA5 ASP 30 HA -0.04 -0.02 0.40 -0.75 4.63 4.22 1fvyA5 ASP 30 HB2 -0.05 -0.08 0.11 -0.04 2.71 2.65 1fvyA5 ASP 30 HB3 -0.10 0.14 0.27 -0.04 2.70 2.97 1fvyA5 VAL 31 H -0.08 0.47 -0.16 -0.55 8.24 7.92 1fvyA5 VAL 31 HA -0.03 0.05 0.29 -0.75 4.13 3.68 1fvyA5 VAL 31 HB -0.04 -0.05 0.04 -0.04 2.12 2.03 1fvyA5 VAL 31 HG13 -0.07 0.02 -0.02 -0.04 0.97 0.87 1fvyA5 VAL 31 HG23 -0.08 0.02 0.04 -0.04 0.95 0.88