============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. HIS 12 0.900 1.332 13.400 -11.605 -99.200 -91.000 HIS 30 0.900 6.765 -3.484 11.944 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1go9A1 SER 1 HA 0.00 -0.05 0.18 -0.75 4.49 3.86 1go9A1 SER 1 HB2 0.00 -0.04 0.16 -0.04 3.95 4.02 1go9A1 SER 1 HB3 0.00 -0.01 0.06 -0.04 3.93 3.94 1go9A1 GLU 2 H 0.00 0.12 0.12 -0.55 8.60 8.30 1go9A1 GLU 2 HA 0.00 0.10 0.84 -0.75 4.29 4.48 1go9A1 GLU 2 HB2 0.00 0.02 0.05 -0.04 2.09 2.12 1go9A1 GLU 2 HB3 0.00 -0.01 0.12 -0.04 1.99 2.06 1go9A1 GLU 2 HG2 0.00 0.02 0.10 -0.04 2.34 2.42 1go9A1 GLU 2 HG3 0.00 -0.01 0.03 -0.04 2.34 2.32 1go9A1 GLU 3 H 0.00 0.29 0.15 -0.55 8.60 8.50 1go9A1 GLU 3 HA 0.00 0.11 0.59 -0.75 4.29 4.24 1go9A1 GLU 3 HB2 0.00 -0.06 -0.09 -0.04 2.09 1.90 1go9A1 GLU 3 HB3 0.00 -0.01 0.10 -0.04 1.99 2.04 1go9A1 GLU 3 HG2 0.00 0.04 -0.08 -0.04 2.34 2.26 1go9A1 GLU 3 HG3 0.00 0.05 -0.93 -0.04 2.34 1.42 1go9A1 PRO 4 HA 0.00 0.15 0.69 -0.51 4.44 4.77 1go9A1 PRO 4 HB2 0.00 0.01 -0.02 -0.04 2.28 2.23 1go9A1 PRO 4 HB3 0.00 0.05 0.13 -0.04 2.02 2.16 1go9A1 PRO 4 HG2 0.00 -0.05 0.08 -0.04 2.03 2.03 1go9A1 PRO 4 HG3 0.00 0.07 0.08 -0.04 2.03 2.14 1go9A1 PRO 4 HD2 0.00 0.11 0.25 -0.04 3.68 4.00 1go9A1 PRO 4 HD3 0.00 0.15 0.15 -0.04 3.65 3.91 1go9A1 PRO 5 HA 0.00 0.13 0.36 -0.51 4.44 4.43 1go9A1 PRO 5 HB2 0.00 -0.06 0.18 -0.04 2.28 2.36 1go9A1 PRO 5 HB3 0.00 0.11 0.13 -0.04 2.02 2.22 1go9A1 PRO 5 HG2 0.01 -0.02 0.12 -0.04 2.03 2.10 1go9A1 PRO 5 HG3 0.00 0.08 0.11 -0.04 2.03 2.18 1go9A1 PRO 5 HD2 0.00 0.09 0.17 -0.04 3.68 3.90 1go9A1 PRO 5 HD3 0.00 0.22 0.25 -0.04 3.65 4.08 1go9A1 ILE 6 H 0.00 0.64 0.29 -0.55 8.25 8.63 1go9A1 ILE 6 HA 0.00 0.07 0.03 -0.75 4.18 3.53 1go9A1 ILE 6 HB 0.00 0.18 0.06 -0.04 1.89 2.09 1go9A1 ILE 6 HG12 -0.00 -0.00 -0.01 -0.04 1.49 1.44 1go9A1 ILE 6 HG13 -0.00 0.05 0.00 -0.04 1.21 1.22 1go9A1 ILE 6 HG23 0.00 0.01 0.05 -0.04 0.93 0.96 1go9A1 ILE 6 HD13 -0.00 -0.02 -0.05 -0.04 0.88 0.77 1go9A1 SER 7 H 0.00 0.18 0.04 -0.55 8.46 8.14 1go9A1 SER 7 HA 0.01 0.09 0.41 -0.75 4.49 4.24 1go9A1 SER 7 HB2 0.00 0.02 0.02 -0.04 3.95 3.95 1go9A1 SER 7 HB3 0.01 0.05 0.05 -0.04 3.93 3.99 1go9A1 LEU 8 H 0.01 0.09 -0.55 -0.55 8.37 7.38 1go9A1 LEU 8 HA 0.01 0.08 0.43 -0.75 4.35 4.12 1go9A1 LEU 8 HB2 0.01 -0.04 0.05 -0.04 1.64 1.61 1go9A1 LEU 8 HB3 0.01 0.15 0.09 -0.04 1.64 1.85 1go9A1 LEU 8 HG 0.01 0.02 -0.12 -0.04 1.64 1.51 1go9A1 LEU 8 HD13 0.01 -0.00 0.02 -0.04 0.93 0.91 1go9A1 LEU 8 HD23 0.00 0.01 -0.00 -0.04 0.89 0.86 1go9A1 ASP 9 H 0.01 0.49 -0.05 -0.55 8.40 8.30 1go9A1 ASP 9 HA 0.02 0.05 0.37 -0.75 4.63 4.32 1go9A1 ASP 9 HB2 0.01 0.03 0.09 -0.04 2.71 2.81 1go9A1 ASP 9 HB3 0.01 0.04 0.13 -0.04 2.70 2.85 1go9A1 LEU 10 H 0.02 0.55 -0.10 -0.55 8.37 8.30 1go9A1 LEU 10 HA 0.04 0.02 0.43 -0.75 4.35 4.08 1go9A1 LEU 10 HB2 0.01 0.16 0.14 -0.04 1.64 1.91 1go9A1 LEU 10 HB3 0.01 -0.01 -0.03 -0.04 1.64 1.57 1go9A1 LEU 10 HG -0.01 -0.00 0.03 -0.04 1.64 1.62 1go9A1 LEU 10 HD13 -0.01 -0.00 -0.02 -0.04 0.93 0.85 1go9A1 LEU 10 HD23 -0.03 -0.01 0.04 -0.04 0.89 0.84 1go9A1 THR 11 H 0.02 0.40 -0.43 -0.55 8.28 7.73 1go9A1 THR 11 HA 0.03 -0.08 0.35 -0.75 4.39 3.93 1go9A1 THR 11 HB 0.02 0.18 0.24 -0.04 4.32 4.71 1go9A1 THR 11 HG23 0.01 -0.03 0.07 -0.04 1.22 1.23 1go9A1 HIS 13 H 0.12 0.44 0.03 -0.55 8.41 8.45 1go9A1 HIS 13 HA 0.00 -0.09 0.42 -0.75 4.63 4.20 1go9A1 HIS 13 HB2 0.00 0.02 0.18 -0.04 3.26 3.43 1go9A1 HIS 13 HB3 0.00 0.00 0.13 -0.04 3.20 3.30 1go9A1 HIS 13 HD2 0.00 -0.04 -0.24 -0.04 6.97 6.65 1go9A1 HIS 13 HE1 0.00 -0.01 0.01 -0.04 7.75 7.71 1go9A1 LEU 14 H 0.13 0.65 -0.29 -0.55 8.37 8.31 1go9A1 LEU 14 HA 0.08 0.05 0.18 -0.75 4.35 3.91 1go9A1 LEU 14 HB2 0.05 -0.09 0.11 -0.04 1.64 1.67 1go9A1 LEU 14 HB3 0.09 0.05 0.02 -0.04 1.64 1.75 1go9A1 LEU 14 HG 0.05 0.23 -0.03 -0.04 1.64 1.86 1go9A1 LEU 14 HD13 0.02 -0.02 0.09 -0.04 0.93 0.99 1go9A1 LEU 14 HD23 0.03 -0.00 -0.05 -0.04 0.89 0.83 1go9A1 ARG 16 H -0.03 0.78 0.34 -0.55 8.46 8.99 1go9A1 ARG 16 HA -0.02 -0.13 0.36 -0.75 4.34 3.79 1go9A1 ARG 16 HB2 -0.08 0.24 0.16 -0.04 1.90 2.17 1go9A1 ARG 16 HB3 -0.03 -0.03 0.05 -0.04 1.80 1.74 1go9A1 ARG 16 HG2 -0.09 0.02 0.09 -0.04 1.67 1.65 1go9A1 ARG 16 HG3 -0.04 -0.06 0.13 -0.04 1.67 1.65 1go9A1 ARG 16 HD2 -0.05 -0.11 0.17 -0.04 3.22 3.18 1go9A1 ARG 16 HD3 -0.11 0.13 0.16 -0.04 3.22 3.36 1go9A1 GLU 17 H 0.01 0.42 -0.42 -0.55 8.60 8.07 1go9A1 GLU 17 HA 0.01 0.16 0.87 -0.75 4.29 4.58 1go9A1 GLU 17 HB2 0.03 0.02 0.13 -0.04 2.09 2.22 1go9A1 GLU 17 HB3 0.02 0.02 0.24 -0.04 1.99 2.22 1go9A1 GLU 17 HG2 0.01 -0.01 0.05 -0.04 2.34 2.36 1go9A1 GLU 17 HG3 0.02 0.02 0.03 -0.04 2.34 2.37 1go9A1 VAL 18 H 0.01 0.66 0.40 -0.55 8.24 8.76 1go9A1 VAL 18 HA 0.01 0.10 -0.05 -0.75 4.13 3.43 1go9A1 VAL 18 HB 0.01 0.09 0.20 -0.04 2.12 2.38 1go9A1 VAL 18 HG13 0.01 0.01 -0.07 -0.04 0.97 0.87 1go9A1 VAL 18 HG23 0.01 0.01 0.06 -0.04 0.95 0.98 1go9A1 LEU 19 H -0.00 -0.01 -0.31 -0.55 8.37 7.51 1go9A1 LEU 19 HA -0.00 0.23 0.91 -0.75 4.35 4.74 1go9A1 LEU 19 HB2 -0.00 0.04 -0.09 -0.04 1.64 1.55 1go9A1 LEU 19 HB3 -0.01 -0.00 -0.00 -0.04 1.64 1.59 1go9A1 LEU 19 HG -0.00 0.01 0.05 -0.04 1.64 1.66 1go9A1 LEU 19 HD13 -0.00 0.02 -0.03 -0.04 0.93 0.87 1go9A1 LEU 19 HD23 -0.01 0.00 -0.19 -0.04 0.89 0.65 1go9A1 GLU 20 H -0.01 0.03 -0.11 -0.55 8.60 7.97 1go9A1 GLU 20 HA -0.01 0.13 0.54 -0.75 4.29 4.20 1go9A1 GLU 20 HB2 -0.01 -0.05 0.15 -0.04 2.09 2.13 1go9A1 GLU 20 HB3 -0.01 0.30 0.13 -0.04 1.99 2.36 1go9A1 GLU 20 HG2 -0.01 0.01 0.02 -0.04 2.34 2.32 1go9A1 GLU 20 HG3 -0.01 -0.01 0.06 -0.04 2.34 2.34 1go9A1 MET 21 H -0.00 0.25 -0.15 -0.55 8.47 8.02 1go9A1 MET 21 HA 0.00 0.07 0.49 -0.75 4.52 4.33 1go9A1 MET 21 HB2 0.00 0.05 0.34 -0.04 2.15 2.50 1go9A1 MET 21 HB3 0.01 -0.00 0.03 -0.04 2.03 2.02 1go9A1 MET 21 HG2 0.01 -0.05 0.07 -0.04 2.63 2.61 1go9A1 MET 21 HG3 0.00 0.02 0.09 -0.04 2.56 2.64 1go9A1 MET 21 HE3 0.01 0.00 0.08 -0.04 2.10 2.15 1go9A1 ALA 22 H 0.00 0.29 -0.27 -0.55 8.40 7.88 1go9A1 ALA 22 HA 0.00 0.03 0.37 -0.75 4.34 3.99 1go9A1 ALA 22 HB3 0.00 0.03 0.03 -0.04 1.41 1.43 1go9A1 ARG 23 H 0.00 0.44 -0.42 -0.55 8.46 7.93 1go9A1 ARG 23 HA 0.00 0.01 0.37 -0.75 4.34 3.97 1go9A1 ARG 23 HB2 -0.00 0.03 0.16 -0.04 1.90 2.05 1go9A1 ARG 23 HB3 -0.00 0.07 0.17 -0.04 1.80 2.00 1go9A1 ARG 23 HG2 -0.00 -0.02 -0.13 -0.04 1.67 1.47 1go9A1 ARG 23 HG3 -0.00 -0.04 0.05 -0.04 1.67 1.64 1go9A1 ARG 23 HD2 -0.00 -0.01 -0.00 -0.04 3.22 3.16 1go9A1 ARG 23 HD3 -0.00 0.00 -0.02 -0.04 3.22 3.15 1go9A1 ALA 24 H 0.00 0.50 -0.30 -0.55 8.40 8.05 1go9A1 ALA 24 HA 0.00 0.02 0.54 -0.75 4.34 4.15 1go9A1 ALA 24 HB3 0.00 0.02 0.14 -0.04 1.41 1.53 1go9A1 GLU 25 H 0.01 0.67 -0.04 -0.55 8.60 8.69 1go9A1 GLU 25 HA 0.01 0.00 0.46 -0.75 4.29 4.01 1go9A1 GLU 25 HB2 0.01 0.03 0.13 -0.04 2.09 2.21 1go9A1 GLU 25 HB3 0.01 0.12 0.17 -0.04 1.99 2.25 1go9A1 GLU 25 HG2 0.01 -0.01 -0.11 -0.04 2.34 2.19 1go9A1 GLU 25 HG3 0.01 -0.04 0.09 -0.04 2.34 2.35 1go9A1 GLN 26 H 0.01 0.53 -0.25 -0.55 8.47 8.21 1go9A1 GLN 26 HA 0.01 0.01 0.56 -0.75 4.36 4.18 1go9A1 GLN 26 HB2 0.00 0.01 0.10 -0.04 2.15 2.23 1go9A1 GLN 26 HB3 0.00 0.15 0.16 -0.04 2.02 2.29 1go9A1 GLN 26 HG2 0.01 -0.00 -0.24 -0.04 2.40 2.12 1go9A1 GLN 26 HG3 0.01 -0.05 0.04 -0.04 2.39 2.34 1go9A1 GLN 26 HE21 0.00 -0.02 -0.04 -0.04 6.97 6.88 1go9A1 GLN 26 HE22 0.00 -0.00 -0.02 -0.04 7.69 7.63 1go9A1 LEU 27 H 0.01 0.51 -0.15 -0.55 8.37 8.19 1go9A1 LEU 27 HA 0.01 0.02 0.38 -0.75 4.35 4.01 1go9A1 LEU 27 HB2 0.00 0.13 0.24 -0.04 1.64 1.97 1go9A1 LEU 27 HB3 -0.00 -0.03 0.00 -0.04 1.64 1.58 1go9A1 LEU 27 HG 0.00 -0.03 0.06 -0.04 1.64 1.63 1go9A1 LEU 27 HD13 0.00 -0.01 0.01 -0.04 0.93 0.89 1go9A1 LEU 27 HD23 -0.00 -0.01 0.01 -0.04 0.89 0.84 1go9A1 ALA 28 H 0.01 0.36 -0.54 -0.55 8.40 7.69 1go9A1 ALA 28 HA 0.02 0.05 0.47 -0.75 4.34 4.11 1go9A1 ALA 28 HB3 0.03 0.03 0.12 -0.04 1.41 1.55 1go9A1 GLN 29 H 0.02 0.67 0.08 -0.55 8.47 8.70 1go9A1 GLN 29 HA 0.05 0.01 0.46 -0.75 4.36 4.12 1go9A1 GLN 29 HB2 0.02 0.04 0.18 -0.04 2.15 2.35 1go9A1 GLN 29 HB3 0.02 0.09 0.19 -0.04 2.02 2.28 1go9A1 GLN 29 HG2 0.01 -0.02 -0.08 -0.04 2.40 2.27 1go9A1 GLN 29 HG3 0.01 -0.04 0.11 -0.04 2.39 2.42 1go9A1 GLN 29 HE21 0.00 -0.01 -0.02 -0.04 6.97 6.91 1go9A1 GLN 29 HE22 0.00 -0.00 -0.00 -0.04 7.69 7.65 1go9A1 GLN 30 H 0.02 0.57 -0.29 -0.55 8.47 8.22 1go9A1 GLN 30 HA 0.02 0.01 0.46 -0.75 4.36 4.10 1go9A1 GLN 30 HB2 0.01 -0.00 0.09 -0.04 2.15 2.20 1go9A1 GLN 30 HB3 0.01 0.09 0.03 -0.04 2.02 2.11 1go9A1 GLN 30 HG2 0.01 0.01 0.07 -0.04 2.40 2.44 1go9A1 GLN 30 HG3 0.01 -0.05 0.10 -0.04 2.39 2.41 1go9A1 GLN 30 HE21 0.01 -0.01 0.02 -0.04 6.97 6.94 1go9A1 GLN 30 HE22 0.00 -0.01 -0.00 -0.04 7.69 7.64 1go9A1 ALA 31 H 0.03 0.17 -0.56 -0.55 8.40 7.49 1go9A1 ALA 31 HA 0.01 0.10 0.80 -0.75 4.34 4.49 1go9A1 ALA 31 HB3 -0.01 0.02 0.19 -0.04 1.41 1.56 1go9A1 HIS 32 H 0.11 0.63 0.11 -0.55 8.41 8.72 1go9A1 HIS 32 HA -0.00 0.06 0.24 -0.75 4.63 4.17 1go9A1 HIS 32 HB2 -0.00 0.16 0.20 -0.04 3.26 3.58 1go9A1 HIS 32 HB3 -0.00 0.01 0.08 -0.04 3.20 3.24 1go9A1 HIS 32 HD2 -0.00 -0.05 0.06 -0.04 6.97 6.94 1go9A1 HIS 32 HE1 -0.00 -0.00 -0.00 -0.04 7.75 7.70 1go9A1 SER 33 H 0.09 0.49 0.04 -0.55 8.46 8.54 1go9A1 SER 33 HA 0.02 0.04 0.55 -0.75 4.49 4.35 1go9A1 SER 33 HB2 0.02 0.02 0.22 -0.04 3.95 4.16 1go9A1 SER 33 HB3 0.02 0.03 0.17 -0.04 3.93 4.12 1go9A1 ASN 34 H 0.04 0.18 -0.45 -0.55 8.53 7.75 1go9A1 ASN 34 HA 0.02 -0.00 0.29 -0.75 4.76 4.31 1go9A1 ASN 34 HB2 0.02 0.01 0.14 -0.04 2.88 3.01 1go9A1 ASN 34 HB3 0.02 0.20 0.10 -0.04 2.79 3.07 1go9A1 ASN 34 HD21 0.01 0.06 -0.03 -0.04 7.03 7.03 1go9A1 ASN 34 HD22 0.01 -0.05 -0.02 -0.04 7.74 7.64 1go9A1 ARG 35 H 0.05 0.41 -0.40 -0.55 8.46 7.97 1go9A1 ARG 35 HA 0.02 0.02 0.49 -0.75 4.34 4.11 1go9A1 ARG 35 HB2 0.01 0.08 0.09 -0.04 1.90 2.04 1go9A1 ARG 35 HB3 0.06 0.03 0.08 -0.04 1.80 1.93 1go9A1 ARG 35 HG2 0.02 -0.02 -0.05 -0.04 1.67 1.59 1go9A1 ARG 35 HG3 0.00 -0.02 0.05 -0.04 1.67 1.66 1go9A1 ARG 35 HD2 -0.04 -0.01 -0.03 -0.04 3.22 3.10 1go9A1 ARG 35 HD3 -0.07 -0.01 -0.06 -0.04 3.22 3.04 1go9A1 LYS 36 H 0.07 0.46 -0.21 -0.55 8.42 8.19 1go9A1 LYS 36 HA 0.05 0.06 0.60 -0.75 4.32 4.27 1go9A1 LYS 36 HB2 0.05 0.16 0.21 -0.04 1.87 2.25 1go9A1 LYS 36 HB3 0.01 0.02 0.15 -0.04 1.79 1.93 1go9A1 LYS 36 HG2 0.01 -0.02 -0.01 -0.04 1.46 1.39 1go9A1 LYS 36 HG3 0.02 -0.01 0.06 -0.04 1.46 1.49 1go9A1 LYS 36 HD2 -0.06 -0.00 0.01 -0.04 1.69 1.59 1go9A1 LYS 36 HD3 -0.03 -0.01 -0.00 -0.04 1.68 1.60 1go9A1 LYS 36 HE2 -0.01 0.00 -0.01 -0.04 2.99 2.93 1go9A1 LYS 36 HE3 -0.02 -0.00 -0.00 -0.04 2.99 2.93 1go9A1 LEU 37 H 0.02 0.59 -0.02 -0.55 8.37 8.41 1go9A1 LEU 37 HA 0.01 0.03 0.46 -0.75 4.35 4.09 1go9A1 LEU 37 HB2 0.01 0.10 0.16 -0.04 1.64 1.88 1go9A1 LEU 37 HB3 0.01 0.00 -0.03 -0.04 1.64 1.58 1go9A1 LEU 37 HG 0.00 -0.03 0.04 -0.04 1.64 1.62 1go9A1 LEU 37 HD13 0.01 0.02 -0.02 -0.04 0.93 0.89 1go9A1 LEU 37 HD23 0.00 -0.01 0.00 -0.04 0.89 0.85 1go9A1 MET 38 H 0.02 0.53 -0.18 -0.55 8.47 8.29 1go9A1 MET 38 HA 0.01 0.01 0.38 -0.75 4.52 4.17 1go9A1 MET 38 HB2 0.01 0.09 0.16 -0.04 2.15 2.37 1go9A1 MET 38 HB3 0.01 0.01 0.16 -0.04 2.03 2.17 1go9A1 MET 38 HG2 0.01 0.02 -0.13 -0.04 2.63 2.48 1go9A1 MET 38 HG3 0.01 -0.03 0.04 -0.04 2.56 2.53 1go9A1 MET 38 HE3 0.00 -0.01 -0.02 -0.04 2.10 2.03 1go9A1 GLU 39 H 0.02 0.37 -0.39 -0.55 8.60 8.05 1go9A1 GLU 39 HA 0.01 -0.01 0.41 -0.75 4.29 3.95 1go9A1 GLU 39 HB2 0.02 0.02 0.19 -0.04 2.09 2.27 1go9A1 GLU 39 HB3 0.02 0.09 0.25 -0.04 1.99 2.31 1go9A1 GLU 39 HG2 0.01 -0.00 -0.10 -0.04 2.34 2.22 1go9A1 GLU 39 HG3 0.01 -0.06 0.07 -0.04 2.34 2.33 1go9A1 ILE 40 H 0.01 0.26 -0.61 -0.55 8.25 7.37 1go9A1 ILE 40 HA 0.01 0.03 0.52 -0.75 4.18 3.98 1go9A1 ILE 40 HB 0.01 0.12 0.18 -0.04 1.89 2.16 1go9A1 ILE 40 HG12 0.01 -0.01 0.01 -0.04 1.49 1.46 1go9A1 ILE 40 HG13 0.00 -0.07 0.01 -0.04 1.21 1.12 1go9A1 ILE 40 HG23 0.00 -0.01 -0.06 -0.04 0.93 0.82 1go9A1 ILE 40 HD13 0.00 -0.01 0.05 -0.04 0.88 0.88 1go9A1 ILE 41 H 0.01 0.46 -0.10 -0.55 8.25 8.07 1go9A1 ILE 41 HA 0.00 0.09 0.44 -0.75 4.18 3.96 1go9A1 ILE 41 HB 0.00 -0.02 0.03 -0.04 1.89 1.87 1go9A1 ILE 41 HG12 0.00 -0.02 0.04 -0.04 1.49 1.48 1go9A1 ILE 41 HG13 0.00 -0.00 0.03 -0.04 1.21 1.20 1go9A1 ILE 41 HG23 0.00 0.01 0.08 -0.04 0.93 0.99 1go9A1 ILE 41 HD13 0.00 -0.02 0.00 -0.04 0.88 0.82