============================================================================= 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 -5.542 -0.186 5.841 -99.200 -91.000 HIS 14 0.900 -2.320 -3.935 -5.361 -99.200 -91.000 TRP 23 1.040 2.581 0.393 -2.778 -99.200 -91.000 TRP6 23 1.020 0.678 1.134 -1.565 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fvyA1 SER 1 HA 0.01 -0.05 0.15 -0.75 4.49 3.84 1fvyA1 SER 1 HB2 0.00 -0.01 0.10 -0.04 3.95 4.00 1fvyA1 SER 1 HB3 0.00 0.00 0.09 -0.04 3.93 3.98 1fvyA1 VAL 2 H 0.01 0.08 -0.05 -0.55 8.24 7.73 1fvyA1 VAL 2 HA 0.01 0.20 0.75 -0.75 4.13 4.34 1fvyA1 VAL 2 HB 0.03 -0.16 0.15 -0.04 2.12 2.09 1fvyA1 VAL 2 HG13 0.02 0.05 -0.23 -0.04 0.97 0.77 1fvyA1 VAL 2 HG23 0.02 0.06 -0.12 -0.04 0.95 0.87 1fvyA1 SER 3 H 0.03 0.08 0.15 -0.55 8.46 8.17 1fvyA1 SER 3 HA 0.01 0.29 0.83 -0.75 4.49 4.87 1fvyA1 SER 3 HB2 0.03 -0.10 0.15 -0.04 3.95 3.99 1fvyA1 SER 3 HB3 0.02 -0.06 0.13 -0.04 3.93 3.98 1fvyA1 GLU 4 H 0.01 0.23 0.16 -0.55 8.60 8.44 1fvyA1 GLU 4 HA 0.00 0.12 0.37 -0.75 4.29 4.03 1fvyA1 GLU 4 HB2 0.00 0.02 0.18 -0.04 2.09 2.25 1fvyA1 GLU 4 HB3 -0.01 0.03 0.04 -0.04 1.99 2.01 1fvyA1 GLU 4 HG2 0.00 0.03 0.05 -0.04 2.34 2.38 1fvyA1 GLU 4 HG3 -0.00 0.04 0.02 -0.04 2.34 2.36 1fvyA1 ILE 5 H -0.00 0.05 -0.16 -0.55 8.25 7.59 1fvyA1 ILE 5 HA -0.13 0.14 0.41 -0.75 4.18 3.85 1fvyA1 ILE 5 HB 0.03 -0.11 0.11 -0.04 1.89 1.89 1fvyA1 ILE 5 HG12 0.02 0.08 0.03 -0.04 1.49 1.58 1fvyA1 ILE 5 HG13 -0.01 -0.02 0.02 -0.04 1.21 1.16 1fvyA1 ILE 5 HG23 0.11 0.03 -0.08 -0.04 0.93 0.95 1fvyA1 ILE 5 HD13 0.02 -0.00 0.05 -0.04 0.88 0.90 1fvyA1 GLN 6 H 0.04 0.01 -0.13 -0.55 8.47 7.84 1fvyA1 GLN 6 HA 0.25 0.09 0.37 -0.75 4.36 4.31 1fvyA1 GLN 6 HB2 0.09 0.05 0.12 -0.04 2.15 2.37 1fvyA1 GLN 6 HB3 0.05 -0.20 0.20 -0.04 2.02 2.03 1fvyA1 GLN 6 HG2 0.04 0.01 0.02 -0.04 2.40 2.44 1fvyA1 GLN 6 HG3 0.06 0.07 -0.23 -0.04 2.39 2.24 1fvyA1 GLN 6 HE21 0.08 0.05 -0.00 -0.04 6.97 7.06 1fvyA1 GLN 6 HE22 0.12 -0.09 0.12 -0.04 7.69 7.80 1fvyA1 LEU 7 H 0.01 0.59 -0.29 -0.55 8.37 8.14 1fvyA1 LEU 7 HA 0.03 0.02 0.35 -0.75 4.35 4.00 1fvyA1 LEU 7 HB2 0.02 0.07 -0.00 -0.04 1.64 1.68 1fvyA1 LEU 7 HB3 0.02 0.11 0.08 -0.04 1.64 1.81 1fvyA1 LEU 7 HG 0.03 -0.02 0.01 -0.04 1.64 1.63 1fvyA1 LEU 7 HD13 0.02 -0.01 -0.06 -0.04 0.93 0.84 1fvyA1 LEU 7 HD23 0.04 0.00 -0.09 -0.04 0.89 0.80 1fvyA1 MET 8 H -0.05 0.40 -0.23 -0.55 8.47 8.05 1fvyA1 MET 8 HA 0.18 0.04 0.35 -0.75 4.52 4.34 1fvyA1 MET 8 HB2 -0.24 0.12 0.18 -0.04 2.15 2.18 1fvyA1 MET 8 HB3 0.05 -0.01 0.02 -0.04 2.03 2.05 1fvyA1 MET 8 HG2 -0.00 0.10 0.14 -0.04 2.63 2.83 1fvyA1 MET 8 HG3 -0.05 -0.07 0.04 -0.04 2.56 2.44 1fvyA1 MET 8 HE3 0.11 -0.00 -0.08 -0.04 2.10 2.09 1fvyA1 HIS 9 H -0.18 0.38 -0.19 -0.55 8.41 7.87 1fvyA1 HIS 9 HA 0.06 0.05 0.35 -0.75 4.63 4.33 1fvyA1 HIS 9 HB2 0.03 0.10 0.18 -0.04 3.26 3.54 1fvyA1 HIS 9 HB3 0.02 -0.03 0.00 -0.04 3.20 3.16 1fvyA1 HIS 9 HD2 0.03 -0.14 -0.23 -0.04 6.97 6.59 1fvyA1 HIS 9 HE1 0.04 0.00 -0.02 -0.04 7.75 7.73 1fvyA1 ASN 10 H 0.10 0.57 -0.16 -0.55 8.53 8.50 1fvyA1 ASN 10 HA 0.05 -0.01 0.38 -0.75 4.76 4.42 1fvyA1 ASN 10 HB2 0.04 0.12 0.19 -0.04 2.88 3.19 1fvyA1 ASN 10 HB3 0.02 -0.03 -0.01 -0.04 2.79 2.73 1fvyA1 ASN 10 HD21 0.02 -0.03 -0.01 -0.04 7.03 6.97 1fvyA1 ASN 10 HD22 0.02 -0.01 0.05 -0.04 7.74 7.75 1fvyA1 LEU 11 H 0.05 0.47 -0.31 -0.55 8.37 8.03 1fvyA1 LEU 11 HA 0.08 0.03 0.67 -0.75 4.35 4.38 1fvyA1 LEU 11 HB2 0.06 0.13 0.10 -0.04 1.64 1.89 1fvyA1 LEU 11 HB3 0.12 0.01 0.10 -0.04 1.64 1.83 1fvyA1 LEU 11 HG -0.13 -0.02 0.06 -0.04 1.64 1.51 1fvyA1 LEU 11 HD13 0.04 -0.01 -0.00 -0.04 0.93 0.92 1fvyA1 LEU 11 HD23 0.14 -0.02 0.09 -0.04 0.89 1.05 1fvyA1 GLY 12 H -0.09 0.40 -0.62 -0.55 8.43 7.57 1fvyA1 GLY 12 HA2 -1.05 0.10 0.81 -0.51 4.01 3.36 1fvyA1 GLY 12 HA3 -0.06 0.08 0.34 -0.51 4.01 3.86 1fvyA1 LYS 13 H -0.50 0.01 -0.14 -0.55 8.42 7.23 1fvyA1 LYS 13 HA -0.18 0.04 0.53 -0.75 4.32 3.96 1fvyA1 LYS 13 HB2 -0.06 -0.01 0.06 -0.04 1.87 1.81 1fvyA1 LYS 13 HB3 -0.06 0.14 -0.41 -0.04 1.79 1.43 1fvyA1 LYS 13 HG2 -0.04 0.02 -0.39 -0.04 1.46 1.00 1fvyA1 LYS 13 HG3 -0.02 -0.01 -0.08 -0.04 1.46 1.32 1fvyA1 LYS 13 HD2 -0.01 -0.08 -0.00 -0.04 1.69 1.55 1fvyA1 LYS 13 HD3 0.06 -0.04 0.08 -0.04 1.68 1.74 1fvyA1 LYS 13 HE2 0.01 -0.07 -0.04 -0.04 2.99 2.86 1fvyA1 LYS 13 HE3 0.03 0.16 0.01 -0.04 2.99 3.15 1fvyA1 HIS 14 H -0.22 0.15 0.09 -0.55 8.41 7.89 1fvyA1 HIS 14 HA -0.08 0.09 0.34 -0.75 4.63 4.23 1fvyA1 HIS 14 HB2 -0.09 0.05 -0.01 -0.04 3.26 3.18 1fvyA1 HIS 14 HB3 -0.09 0.08 0.13 -0.04 3.20 3.28 1fvyA1 HIS 14 HD2 -0.20 0.30 0.20 -0.04 6.97 7.22 1fvyA1 HIS 14 HE1 -0.28 0.04 -0.01 -0.04 7.75 7.46 1fvyA1 LEU 15 H -1.10 0.01 -0.32 -0.55 8.37 6.41 1fvyA1 LEU 15 HA -0.11 0.06 0.26 -0.75 4.35 3.82 1fvyA1 LEU 15 HB2 -0.23 -0.30 -0.07 -0.04 1.64 1.00 1fvyA1 LEU 15 HB3 -0.17 0.02 -0.06 -0.04 1.64 1.39 1fvyA1 LEU 15 HG -0.93 0.07 -0.05 -0.04 1.64 0.69 1fvyA1 LEU 15 HD13 -0.75 -0.00 -0.36 -0.04 0.93 -0.23 1fvyA1 LEU 15 HD23 -0.61 0.03 -0.28 -0.04 0.89 -0.01 1fvyA1 ASN 16 H -0.12 -0.00 -0.21 -0.55 8.53 7.64 1fvyA1 ASN 16 HA -0.03 0.22 0.55 -0.75 4.76 4.75 1fvyA1 ASN 16 HB2 -0.02 0.30 -0.05 -0.04 2.88 3.06 1fvyA1 ASN 16 HB3 -0.03 -0.37 0.02 -0.04 2.79 2.37 1fvyA1 ASN 16 HD21 -0.01 -0.45 0.09 -0.04 7.03 6.61 1fvyA1 ASN 16 HD22 -0.01 0.09 -0.02 -0.04 7.74 7.76 1fvyA1 SER 17 H -0.04 -0.23 0.11 -0.55 8.46 7.76 1fvyA1 SER 17 HA -0.03 0.21 0.52 -0.75 4.49 4.43 1fvyA1 SER 17 HB2 -0.02 0.25 -0.15 -0.04 3.95 4.00 1fvyA1 SER 17 HB3 -0.01 -0.14 0.06 -0.04 3.93 3.80 1fvyA1 MET 18 H -0.01 0.16 0.19 -0.55 8.47 8.27 1fvyA1 MET 18 HA 0.01 0.21 0.66 -0.75 4.52 4.65 1fvyA1 MET 18 HB2 0.01 0.07 0.11 -0.04 2.15 2.30 1fvyA1 MET 18 HB3 0.00 0.05 0.10 -0.04 2.03 2.14 1fvyA1 MET 18 HG2 0.00 -0.18 0.09 -0.04 2.63 2.50 1fvyA1 MET 18 HG3 0.01 0.04 -0.18 -0.04 2.56 2.39 1fvyA1 MET 18 HE3 0.00 -0.00 0.03 -0.04 2.10 2.08 1fvyA1 GLU 19 H -0.01 -0.13 0.00 -0.55 8.60 7.91 1fvyA1 GLU 19 HA 0.05 0.15 0.39 -0.75 4.29 4.13 1fvyA1 GLU 19 HB2 -0.06 -0.19 0.03 -0.04 2.09 1.83 1fvyA1 GLU 19 HB3 -0.03 0.13 -0.04 -0.04 1.99 2.01 1fvyA1 GLU 19 HG2 0.02 0.06 0.00 -0.04 2.34 2.38 1fvyA1 GLU 19 HG3 -0.01 -0.10 0.02 -0.04 2.34 2.20 1fvyA1 ARG 20 H -0.06 0.02 -0.29 -0.55 8.46 7.59 1fvyA1 ARG 20 HA -0.00 0.07 0.28 -0.75 4.34 3.94 1fvyA1 ARG 20 HB2 -0.04 0.31 -0.07 -0.04 1.90 2.06 1fvyA1 ARG 20 HB3 -0.21 -0.12 -0.28 -0.04 1.80 1.15 1fvyA1 ARG 20 HG2 -0.02 -0.15 -0.06 -0.04 1.67 1.40 1fvyA1 ARG 20 HG3 -0.03 0.10 -0.01 -0.04 1.67 1.69 1fvyA1 ARG 20 HD2 -0.15 -0.13 -0.14 -0.04 3.22 2.75 1fvyA1 ARG 20 HD3 -0.06 -0.24 -0.16 -0.04 3.22 2.72 1fvyA1 VAL 21 H 0.03 0.07 -0.46 -0.55 8.24 7.33 1fvyA1 VAL 21 HA 0.06 0.08 0.37 -0.75 4.13 3.89 1fvyA1 VAL 21 HB 0.03 0.15 0.19 -0.04 2.12 2.46 1fvyA1 VAL 21 HG13 0.03 -0.00 -0.07 -0.04 0.97 0.89 1fvyA1 VAL 21 HG23 0.02 0.03 0.10 -0.04 0.95 1.07 1fvyA1 GLU 22 H 0.08 0.37 -0.10 -0.55 8.60 8.40 1fvyA1 GLU 22 HA 0.05 0.07 0.54 -0.75 4.29 4.19 1fvyA1 GLU 22 HB2 0.04 -0.02 0.08 -0.04 2.09 2.16 1fvyA1 GLU 22 HB3 0.04 0.00 0.10 -0.04 1.99 2.10 1fvyA1 GLU 22 HG2 0.10 0.15 0.25 -0.04 2.34 2.79 1fvyA1 GLU 22 HG3 0.12 0.02 -0.06 -0.04 2.34 2.37 1fvyA1 TRP 23 H 0.28 0.51 -0.13 -0.55 7.97 8.08 1fvyA1 TRP 23 HA -0.01 0.02 0.43 -0.75 4.62 4.30 1fvyA1 TRP 23 HB2 -0.03 0.08 0.09 -0.04 3.23 3.34 1fvyA1 TRP 23 HB3 -0.03 0.02 0.15 -0.04 3.23 3.32 1fvyA1 TRP 23 HD1 0.00 -0.03 0.00 -0.04 7.22 7.15 1fvyA1 TRP 23 HE1 0.04 0.01 0.02 -0.04 10.20 10.22 1fvyA1 TRP 23 HE3 -0.01 0.06 -0.34 -0.04 7.59 7.26 1fvyA1 TRP 23 HZ2 0.05 -0.05 0.02 -0.04 7.44 7.41 1fvyA1 TRP 23 HZ3 0.01 -0.00 -0.10 -0.04 7.13 6.99 1fvyA1 TRP 23 HH2 0.02 -0.07 -0.07 -0.04 7.19 7.03 1fvyA1 LEU 24 H 0.29 0.53 -0.20 -0.55 8.37 8.45 1fvyA1 LEU 24 HA 0.09 0.05 0.44 -0.75 4.35 4.18 1fvyA1 LEU 24 HB2 0.16 -0.06 0.12 -0.04 1.64 1.81 1fvyA1 LEU 24 HB3 0.28 0.09 0.14 -0.04 1.64 2.10 1fvyA1 LEU 24 HG 0.09 0.14 0.01 -0.04 1.64 1.84 1fvyA1 LEU 24 HD13 0.06 -0.03 -0.17 -0.04 0.93 0.74 1fvyA1 LEU 24 HD23 0.10 0.00 0.04 -0.04 0.89 0.99 1fvyA1 ARG 25 H -0.00 0.18 -0.56 -0.55 8.46 7.52 1fvyA1 ARG 25 HA -0.04 0.17 0.87 -0.75 4.34 4.58 1fvyA1 ARG 25 HB2 -0.01 -0.01 -0.02 -0.04 1.90 1.82 1fvyA1 ARG 25 HB3 -0.01 -0.01 0.05 -0.04 1.80 1.79 1fvyA1 ARG 25 HG2 0.03 -0.03 -0.13 -0.04 1.67 1.50 1fvyA1 ARG 25 HG3 0.03 0.07 0.18 -0.04 1.67 1.91 1fvyA1 ARG 25 HD2 0.01 -0.05 -0.00 -0.04 3.22 3.13 1fvyA1 ARG 25 HD3 0.02 -0.01 0.00 -0.04 3.22 3.19 1fvyA1 LYS 26 H -0.05 0.69 0.25 -0.55 8.42 8.75 1fvyA1 LYS 26 HA -0.07 0.04 0.55 -0.75 4.32 4.09 1fvyA1 LYS 26 HB2 -0.03 -0.04 0.11 -0.04 1.87 1.87 1fvyA1 LYS 26 HB3 -0.02 0.14 0.21 -0.04 1.79 2.07 1fvyA1 LYS 26 HG2 -0.06 0.02 -0.05 -0.04 1.46 1.32 1fvyA1 LYS 26 HG3 -0.01 -0.06 -0.03 -0.04 1.46 1.31 1fvyA1 LYS 26 HD2 -0.13 0.03 0.02 -0.04 1.69 1.56 1fvyA1 LYS 26 HD3 -0.14 0.09 -0.28 -0.04 1.68 1.31 1fvyA1 LYS 26 HE2 0.04 -0.04 -0.11 -0.04 2.99 2.84 1fvyA1 LYS 26 HE3 0.08 -0.12 -0.66 -0.04 2.99 2.25 1fvyA1 LYS 27 H -0.30 0.24 -0.25 -0.55 8.42 7.56 1fvyA1 LYS 27 HA -0.33 0.18 0.32 -0.75 4.32 3.74 1fvyA1 LYS 27 HB2 -0.69 0.25 0.14 -0.04 1.87 1.53 1fvyA1 LYS 27 HB3 -0.53 -0.05 -0.08 -0.04 1.79 1.10 1fvyA1 LYS 27 HG2 -0.76 0.01 0.08 -0.04 1.46 0.76 1fvyA1 LYS 27 HG3 -2.44 0.08 0.11 -0.04 1.46 -0.84 1fvyA1 LYS 27 HD2 -0.58 -0.02 0.01 -0.04 1.69 1.05 1fvyA1 LYS 27 HD3 -1.06 -0.01 -0.02 -0.04 1.68 0.54 1fvyA1 LYS 27 HE2 -0.20 -0.05 -0.07 -0.04 2.99 2.63 1fvyA1 LYS 27 HE3 -0.32 0.01 -0.20 -0.04 2.99 2.44 1fvyA1 LEU 28 H -0.21 0.16 -0.23 -0.55 8.37 7.54 1fvyA1 LEU 28 HA -0.12 0.02 0.26 -0.75 4.35 3.76 1fvyA1 LEU 28 HB2 -0.07 -0.02 0.00 -0.04 1.64 1.51 1fvyA1 LEU 28 HB3 -0.11 -0.01 0.04 -0.04 1.64 1.52 1fvyA1 LEU 28 HG -0.10 -0.05 -0.03 -0.04 1.64 1.42 1fvyA1 LEU 28 HD13 -0.05 -0.01 -0.13 -0.04 0.93 0.70 1fvyA1 LEU 28 HD23 -0.08 -0.01 0.03 -0.04 0.89 0.80 1fvyA1 GLN 29 H -0.10 0.11 -0.56 -0.55 8.47 7.38 1fvyA1 GLN 29 HA -0.05 0.02 0.46 -0.75 4.36 4.04 1fvyA1 GLN 29 HB2 -0.06 0.08 0.15 -0.04 2.15 2.27 1fvyA1 GLN 29 HB3 -0.04 -0.05 0.01 -0.04 2.02 1.90 1fvyA1 GLN 29 HG2 -0.03 -0.03 0.01 -0.04 2.40 2.30 1fvyA1 GLN 29 HG3 -0.05 -0.00 -0.01 -0.04 2.39 2.29 1fvyA1 GLN 29 HE21 -0.05 0.44 -0.04 -0.04 6.97 7.28 1fvyA1 GLN 29 HE22 -0.03 -0.09 -0.11 -0.04 7.69 7.42 1fvyA1 ASP 30 H -0.08 0.72 -0.06 -0.55 8.40 8.43 1fvyA1 ASP 30 HA -0.04 0.05 0.77 -0.75 4.63 4.65 1fvyA1 ASP 30 HB2 -0.04 0.04 0.15 -0.04 2.71 2.81 1fvyA1 ASP 30 HB3 -0.03 -0.07 0.04 -0.04 2.70 2.61 1fvyA1 VAL 31 H -0.05 0.12 -0.04 -0.55 8.24 7.72 1fvyA1 VAL 31 HA -0.11 0.15 0.38 -0.75 4.13 3.80 1fvyA1 VAL 31 HB -0.04 -0.04 0.05 -0.04 2.12 2.05 1fvyA1 VAL 31 HG13 -0.08 0.01 -0.08 -0.04 0.97 0.79 1fvyA1 VAL 31 HG23 -0.03 -0.00 0.04 -0.04 0.95 0.92