============================================================================= 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 1.190 12.650 -12.721 -99.200 -91.000 HIS 30 0.900 7.594 -3.575 11.293 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1goeA34 SER 1 HA 0.00 -0.06 0.22 -0.75 4.49 3.90 1goeA34 SER 1 HB2 0.00 0.01 0.05 -0.04 3.95 3.97 1goeA34 SER 1 HB3 0.00 -0.01 0.07 -0.04 3.93 3.95 1goeA34 GLU 2 H 0.00 0.15 0.16 -0.55 8.60 8.36 1goeA34 GLU 2 HA 0.00 0.15 0.78 -0.75 4.29 4.47 1goeA34 GLU 2 HB2 0.00 -0.06 0.05 -0.04 2.09 2.04 1goeA34 GLU 2 HB3 0.00 0.07 0.00 -0.04 1.99 2.02 1goeA34 GLU 2 HG2 -0.00 -0.07 -0.01 -0.04 2.34 2.23 1goeA34 GLU 2 HG3 -0.00 -0.03 0.06 -0.04 2.34 2.33 1goeA34 GLU 3 H 0.00 0.10 0.19 -0.55 8.60 8.34 1goeA34 GLU 3 HA 0.00 0.12 0.68 -0.75 4.29 4.34 1goeA34 GLU 3 HB2 0.00 -0.02 0.20 -0.04 2.09 2.23 1goeA34 GLU 3 HB3 0.00 -0.00 0.01 -0.04 1.99 1.95 1goeA34 GLU 3 HG2 0.00 0.02 0.04 -0.04 2.34 2.36 1goeA34 GLU 3 HG3 0.00 0.00 0.00 -0.04 2.34 2.31 1goeA34 PRO 4 HA 0.00 0.17 0.52 -0.51 4.44 4.62 1goeA34 PRO 4 HB2 -0.00 0.03 -0.02 -0.04 2.28 2.24 1goeA34 PRO 4 HB3 -0.00 0.05 0.10 -0.04 2.02 2.13 1goeA34 PRO 4 HG2 -0.00 -0.05 0.02 -0.04 2.03 1.96 1goeA34 PRO 4 HG3 -0.00 0.08 0.07 -0.04 2.03 2.14 1goeA34 PRO 4 HD2 -0.00 -0.07 0.23 -0.04 3.68 3.80 1goeA34 PRO 4 HD3 -0.00 0.16 0.20 -0.04 3.65 3.96 1goeA34 PRO 5 HA 0.00 0.15 0.38 -0.51 4.44 4.46 1goeA34 PRO 5 HB2 0.01 -0.06 0.16 -0.04 2.28 2.35 1goeA34 PRO 5 HB3 0.01 0.12 0.10 -0.04 2.02 2.20 1goeA34 PRO 5 HG2 0.01 0.00 0.08 -0.04 2.03 2.08 1goeA34 PRO 5 HG3 0.01 0.09 0.08 -0.04 2.03 2.17 1goeA34 PRO 5 HD2 0.00 0.09 0.16 -0.04 3.68 3.89 1goeA34 PRO 5 HD3 0.00 0.22 0.21 -0.04 3.65 4.04 1goeA34 ILE 6 H 0.00 0.68 -0.02 -0.55 8.25 8.37 1goeA34 ILE 6 HA 0.00 0.11 0.35 -0.75 4.18 3.89 1goeA34 ILE 6 HB -0.00 0.07 0.02 -0.04 1.89 1.93 1goeA34 ILE 6 HG12 -0.00 0.01 -0.00 -0.04 1.49 1.45 1goeA34 ILE 6 HG13 -0.00 0.05 -0.00 -0.04 1.21 1.21 1goeA34 ILE 6 HG23 0.00 0.01 0.00 -0.04 0.93 0.91 1goeA34 ILE 6 HD13 -0.00 -0.01 0.00 -0.04 0.88 0.83 1goeA34 SER 7 H 0.00 0.21 0.02 -0.55 8.46 8.14 1goeA34 SER 7 HA 0.01 0.09 0.45 -0.75 4.49 4.29 1goeA34 SER 7 HB2 0.00 0.03 0.08 -0.04 3.95 4.02 1goeA34 SER 7 HB3 0.01 0.05 0.05 -0.04 3.93 3.99 1goeA34 LEU 8 H 0.01 0.05 -0.74 -0.55 8.37 7.15 1goeA34 LEU 8 HA 0.01 0.16 0.73 -0.75 4.35 4.50 1goeA34 LEU 8 HB2 0.01 -0.05 -0.02 -0.04 1.64 1.54 1goeA34 LEU 8 HB3 0.01 0.08 -0.02 -0.04 1.64 1.67 1goeA34 LEU 8 HG 0.01 0.01 0.05 -0.04 1.64 1.67 1goeA34 LEU 8 HD13 0.01 0.01 -0.02 -0.04 0.93 0.89 1goeA34 LEU 8 HD23 0.01 0.01 -0.02 -0.04 0.89 0.85 1goeA34 ASP 9 H 0.01 0.37 -0.07 -0.55 8.40 8.17 1goeA34 ASP 9 HA 0.04 0.08 0.59 -0.75 4.63 4.58 1goeA34 ASP 9 HB2 0.01 0.03 0.15 -0.04 2.71 2.86 1goeA34 ASP 9 HB3 0.01 0.03 0.24 -0.04 2.70 2.94 1goeA34 LEU 10 H 0.01 0.54 0.04 -0.55 8.37 8.41 1goeA34 LEU 10 HA 0.03 0.04 0.32 -0.75 4.35 3.98 1goeA34 LEU 10 HB2 0.01 0.16 0.16 -0.04 1.64 1.92 1goeA34 LEU 10 HB3 0.02 -0.00 -0.05 -0.04 1.64 1.56 1goeA34 LEU 10 HG -0.00 0.00 0.00 -0.04 1.64 1.60 1goeA34 LEU 10 HD13 0.00 -0.01 -0.00 -0.04 0.93 0.88 1goeA34 LEU 10 HD23 -0.02 0.01 0.00 -0.04 0.89 0.84 1goeA34 THR 11 H 0.02 0.27 -0.38 -0.55 8.28 7.64 1goeA34 THR 11 HA 0.02 -0.00 0.32 -0.75 4.39 3.98 1goeA34 THR 11 HB 0.02 0.18 0.19 -0.04 4.32 4.66 1goeA34 THR 11 HG23 0.01 -0.02 0.07 -0.04 1.22 1.24 1goeA34 HIS 13 H 0.14 0.67 0.07 -0.55 8.41 8.75 1goeA34 HIS 13 HA 0.00 -0.10 0.39 -0.75 4.63 4.17 1goeA34 HIS 13 HB2 0.00 0.14 0.14 -0.04 3.26 3.49 1goeA34 HIS 13 HB3 0.00 -0.05 -0.04 -0.04 3.20 3.06 1goeA34 HIS 13 HD2 0.00 -0.02 -0.03 -0.04 6.97 6.88 1goeA34 HIS 13 HE1 0.00 -0.01 0.03 -0.04 7.75 7.72 1goeA34 LEU 14 H 0.08 0.63 -0.97 -0.55 8.37 7.56 1goeA34 LEU 14 HA 0.03 0.06 0.22 -0.75 4.35 3.91 1goeA34 LEU 14 HB2 0.03 -0.06 0.07 -0.04 1.64 1.64 1goeA34 LEU 14 HB3 0.04 0.20 0.05 -0.04 1.64 1.89 1goeA34 LEU 14 HG 0.02 0.17 0.17 -0.04 1.64 1.96 1goeA34 LEU 14 HD13 0.01 -0.04 0.13 -0.04 0.93 0.99 1goeA34 LEU 14 HD23 0.02 0.00 -0.07 -0.04 0.89 0.80 1goeA34 ARG 16 H -0.04 0.66 0.08 -0.55 8.46 8.61 1goeA34 ARG 16 HA -0.03 -0.16 0.33 -0.75 4.34 3.72 1goeA34 ARG 16 HB2 -0.08 0.15 0.10 -0.04 1.90 2.03 1goeA34 ARG 16 HB3 -0.06 -0.06 0.19 -0.04 1.80 1.84 1goeA34 ARG 16 HG2 -0.13 0.10 0.17 -0.04 1.67 1.77 1goeA34 ARG 16 HG3 -0.16 -0.01 0.11 -0.04 1.67 1.57 1goeA34 ARG 16 HD2 -0.05 -0.11 0.10 -0.04 3.22 3.12 1goeA34 ARG 16 HD3 -0.07 0.03 0.05 -0.04 3.22 3.18 1goeA34 GLU 17 H -0.01 0.45 1.82 -0.55 8.60 10.32 1goeA34 GLU 17 HA -0.00 0.14 0.85 -0.75 4.29 4.53 1goeA34 GLU 17 HB2 0.01 0.07 0.05 -0.04 2.09 2.18 1goeA34 GLU 17 HB3 0.01 0.01 0.24 -0.04 1.99 2.20 1goeA34 GLU 17 HG2 0.01 0.06 0.06 -0.04 2.34 2.42 1goeA34 GLU 17 HG3 0.01 0.03 0.02 -0.04 2.34 2.36 1goeA34 VAL 18 H 0.00 0.68 0.41 -0.55 8.24 8.79 1goeA34 VAL 18 HA 0.00 0.08 0.07 -0.75 4.13 3.53 1goeA34 VAL 18 HB 0.00 0.07 0.21 -0.04 2.12 2.37 1goeA34 VAL 18 HG13 0.00 0.01 -0.06 -0.04 0.97 0.88 1goeA34 VAL 18 HG23 0.00 0.01 0.08 -0.04 0.95 1.00 1goeA34 LEU 19 H -0.01 -0.05 -0.36 -0.55 8.37 7.42 1goeA34 LEU 19 HA -0.00 0.23 0.89 -0.75 4.35 4.71 1goeA34 LEU 19 HB2 -0.01 0.03 -0.10 -0.04 1.64 1.53 1goeA34 LEU 19 HB3 -0.01 0.01 -0.01 -0.04 1.64 1.59 1goeA34 LEU 19 HG -0.00 0.01 0.08 -0.04 1.64 1.68 1goeA34 LEU 19 HD13 -0.01 0.02 -0.03 -0.04 0.93 0.87 1goeA34 LEU 19 HD23 -0.01 0.01 -0.15 -0.04 0.89 0.70 1goeA34 GLU 20 H -0.01 -0.00 -0.11 -0.55 8.60 7.92 1goeA34 GLU 20 HA -0.01 0.15 0.58 -0.75 4.29 4.26 1goeA34 GLU 20 HB2 -0.02 -0.04 0.10 -0.04 2.09 2.09 1goeA34 GLU 20 HB3 -0.01 0.23 -0.01 -0.04 1.99 2.15 1goeA34 GLU 20 HG2 -0.01 -0.01 -0.05 -0.04 2.34 2.23 1goeA34 GLU 20 HG3 -0.01 -0.01 0.06 -0.04 2.34 2.34 1goeA34 MET 21 H -0.00 0.31 -0.05 -0.55 8.47 8.18 1goeA34 MET 21 HA -0.00 0.07 0.49 -0.75 4.52 4.33 1goeA34 MET 21 HB2 -0.00 0.02 0.29 -0.04 2.15 2.42 1goeA34 MET 21 HB3 0.00 0.01 -0.02 -0.04 2.03 1.98 1goeA34 MET 21 HG2 0.00 0.01 0.06 -0.04 2.63 2.66 1goeA34 MET 21 HG3 0.00 -0.03 0.07 -0.04 2.56 2.56 1goeA34 MET 21 HE3 -0.00 -0.03 0.19 -0.04 2.10 2.22 1goeA34 ALA 22 H -0.00 0.31 -0.25 -0.55 8.40 7.91 1goeA34 ALA 22 HA 0.00 0.05 0.40 -0.75 4.34 4.04 1goeA34 ALA 22 HB3 0.00 0.02 0.01 -0.04 1.41 1.40 1goeA34 ARG 23 H -0.00 0.41 -0.41 -0.55 8.46 7.91 1goeA34 ARG 23 HA -0.00 0.02 0.38 -0.75 4.34 3.99 1goeA34 ARG 23 HB2 -0.00 0.04 0.16 -0.04 1.90 2.05 1goeA34 ARG 23 HB3 -0.00 0.06 0.14 -0.04 1.80 1.96 1goeA34 ARG 23 HG2 -0.00 -0.05 -0.07 -0.04 1.67 1.51 1goeA34 ARG 23 HG3 -0.00 -0.02 0.05 -0.04 1.67 1.65 1goeA34 ARG 23 HD2 -0.00 -0.02 -0.02 -0.04 3.22 3.14 1goeA34 ARG 23 HD3 -0.01 -0.00 -0.01 -0.04 3.22 3.16 1goeA34 ALA 24 H -0.00 0.49 -0.32 -0.55 8.40 8.02 1goeA34 ALA 24 HA -0.00 0.03 0.49 -0.75 4.34 4.10 1goeA34 ALA 24 HB3 -0.00 0.02 0.14 -0.04 1.41 1.52 1goeA34 GLU 25 H 0.00 0.69 -0.04 -0.55 8.60 8.70 1goeA34 GLU 25 HA 0.01 -0.01 0.41 -0.75 4.29 3.95 1goeA34 GLU 25 HB2 0.01 0.09 0.16 -0.04 2.09 2.31 1goeA34 GLU 25 HB3 0.01 0.09 0.12 -0.04 1.99 2.17 1goeA34 GLU 25 HG2 0.01 0.01 0.01 -0.04 2.34 2.33 1goeA34 GLU 25 HG3 0.01 -0.05 0.03 -0.04 2.34 2.29 1goeA34 GLN 26 H 0.00 0.52 -0.33 -0.55 8.47 8.11 1goeA34 GLN 26 HA 0.01 0.03 0.65 -0.75 4.36 4.30 1goeA34 GLN 26 HB2 0.00 0.00 0.10 -0.04 2.15 2.21 1goeA34 GLN 26 HB3 0.00 0.13 0.16 -0.04 2.02 2.27 1goeA34 GLN 26 HG2 0.00 0.02 -0.16 -0.04 2.40 2.23 1goeA34 GLN 26 HG3 0.01 -0.07 0.06 -0.04 2.39 2.35 1goeA34 GLN 26 HE21 0.00 0.01 -0.03 -0.04 6.97 6.91 1goeA34 GLN 26 HE22 0.00 -0.01 -0.01 -0.04 7.69 7.62 1goeA34 LEU 27 H 0.00 0.50 -0.13 -0.55 8.37 8.20 1goeA34 LEU 27 HA 0.00 0.04 0.46 -0.75 4.35 4.10 1goeA34 LEU 27 HB2 -0.00 0.15 0.22 -0.04 1.64 1.97 1goeA34 LEU 27 HB3 -0.00 -0.03 -0.01 -0.04 1.64 1.55 1goeA34 LEU 27 HG -0.00 -0.02 0.06 -0.04 1.64 1.63 1goeA34 LEU 27 HD13 -0.00 -0.01 -0.00 -0.04 0.93 0.87 1goeA34 LEU 27 HD23 -0.01 -0.01 0.00 -0.04 0.89 0.83 1goeA34 ALA 28 H 0.01 0.35 -0.43 -0.55 8.40 7.78 1goeA34 ALA 28 HA 0.01 0.07 0.44 -0.75 4.34 4.11 1goeA34 ALA 28 HB3 0.02 0.01 0.09 -0.04 1.41 1.49 1goeA34 GLN 29 H 0.02 0.64 0.09 -0.55 8.47 8.68 1goeA34 GLN 29 HA 0.04 0.01 0.53 -0.75 4.36 4.19 1goeA34 GLN 29 HB2 0.02 0.02 0.21 -0.04 2.15 2.36 1goeA34 GLN 29 HB3 0.02 0.11 0.23 -0.04 2.02 2.34 1goeA34 GLN 29 HG2 0.01 -0.01 -0.13 -0.04 2.40 2.24 1goeA34 GLN 29 HG3 0.01 -0.05 0.11 -0.04 2.39 2.42 1goeA34 GLN 29 HE21 0.00 -0.02 0.03 -0.04 6.97 6.94 1goeA34 GLN 29 HE22 0.00 0.00 0.01 -0.04 7.69 7.66 1goeA34 GLN 30 H 0.02 0.50 -0.39 -0.55 8.47 8.05 1goeA34 GLN 30 HA 0.02 0.00 0.49 -0.75 4.36 4.12 1goeA34 GLN 30 HB2 0.01 0.05 0.12 -0.04 2.15 2.29 1goeA34 GLN 30 HB3 0.01 0.08 0.06 -0.04 2.02 2.13 1goeA34 GLN 30 HG2 0.01 -0.08 0.15 -0.04 2.40 2.44 1goeA34 GLN 30 HG3 0.01 -0.01 0.04 -0.04 2.39 2.38 1goeA34 GLN 30 HE21 0.01 -0.03 0.13 -0.04 6.97 7.04 1goeA34 GLN 30 HE22 0.00 -0.00 0.02 -0.04 7.69 7.67 1goeA34 ALA 31 H 0.03 0.15 -0.62 -0.55 8.40 7.41 1goeA34 ALA 31 HA 0.00 0.10 0.81 -0.75 4.34 4.50 1goeA34 ALA 31 HB3 -0.02 0.01 0.18 -0.04 1.41 1.53 1goeA34 HIS 32 H 0.11 0.60 0.08 -0.55 8.41 8.65 1goeA34 HIS 32 HA -0.00 0.10 0.42 -0.75 4.63 4.39 1goeA34 HIS 32 HB2 -0.00 0.16 0.17 -0.04 3.26 3.54 1goeA34 HIS 32 HB3 -0.00 0.01 0.01 -0.04 3.20 3.18 1goeA34 HIS 32 HD2 -0.00 -0.04 0.09 -0.04 6.97 6.97 1goeA34 HIS 32 HE1 -0.00 -0.01 -0.01 -0.04 7.75 7.69 1goeA34 SER 33 H 0.09 0.48 0.08 -0.55 8.46 8.56 1goeA34 SER 33 HA 0.02 0.06 0.68 -0.75 4.49 4.50 1goeA34 SER 33 HB2 0.02 0.03 0.22 -0.04 3.95 4.18 1goeA34 SER 33 HB3 0.03 -0.00 0.19 -0.04 3.93 4.10 1goeA34 ASN 34 H 0.04 0.18 -0.38 -0.55 8.53 7.81 1goeA34 ASN 34 HA 0.02 0.00 0.25 -0.75 4.76 4.28 1goeA34 ASN 34 HB2 0.01 0.02 0.16 -0.04 2.88 3.03 1goeA34 ASN 34 HB3 0.02 0.16 0.11 -0.04 2.79 3.04 1goeA34 ASN 34 HD21 0.01 0.06 0.01 -0.04 7.03 7.06 1goeA34 ASN 34 HD22 0.00 -0.04 -0.01 -0.04 7.74 7.65 1goeA34 ARG 35 H 0.05 0.38 -0.44 -0.55 8.46 7.90 1goeA34 ARG 35 HA 0.02 0.02 0.51 -0.75 4.34 4.14 1goeA34 ARG 35 HB2 0.06 0.04 0.18 -0.04 1.90 2.14 1goeA34 ARG 35 HB3 0.04 -0.06 -0.01 -0.04 1.80 1.73 1goeA34 ARG 35 HG2 -0.01 -0.06 0.05 -0.04 1.67 1.61 1goeA34 ARG 35 HG3 -0.01 0.07 0.10 -0.04 1.67 1.79 1goeA34 ARG 35 HD2 -0.05 -0.05 -0.00 -0.04 3.22 3.08 1goeA34 ARG 35 HD3 -0.10 0.00 -0.10 -0.04 3.22 2.98 1goeA34 LYS 36 H 0.07 0.43 -0.34 -0.55 8.42 8.03 1goeA34 LYS 36 HA 0.05 0.06 0.56 -0.75 4.32 4.23 1goeA34 LYS 36 HB2 0.04 0.26 0.25 -0.04 1.87 2.38 1goeA34 LYS 36 HB3 0.01 -0.02 0.09 -0.04 1.79 1.83 1goeA34 LYS 36 HG2 -0.01 -0.04 0.02 -0.04 1.46 1.38 1goeA34 LYS 36 HG3 0.01 -0.02 0.07 -0.04 1.46 1.48 1goeA34 LYS 36 HD2 0.01 -0.03 0.01 -0.04 1.69 1.65 1goeA34 LYS 36 HD3 0.07 0.02 0.01 -0.04 1.68 1.74 1goeA34 LYS 36 HE2 -0.08 -0.03 0.00 -0.04 2.99 2.84 1goeA34 LYS 36 HE3 -0.12 -0.03 -0.00 -0.04 2.99 2.80 1goeA34 LEU 37 H 0.02 0.59 -0.05 -0.55 8.37 8.38 1goeA34 LEU 37 HA 0.01 0.03 0.41 -0.75 4.35 4.04 1goeA34 LEU 37 HB2 0.01 -0.02 0.08 -0.04 1.64 1.67 1goeA34 LEU 37 HB3 0.01 0.10 0.15 -0.04 1.64 1.86 1goeA34 LEU 37 HG 0.01 0.04 -0.22 -0.04 1.64 1.42 1goeA34 LEU 37 HD13 0.00 -0.01 0.02 -0.04 0.93 0.90 1goeA34 LEU 37 HD23 0.01 -0.01 -0.03 -0.04 0.89 0.81 1goeA34 MET 38 H 0.02 0.55 -0.13 -0.55 8.47 8.36 1goeA34 MET 38 HA 0.01 0.02 0.44 -0.75 4.52 4.23 1goeA34 MET 38 HB2 0.01 0.01 0.15 -0.04 2.15 2.27 1goeA34 MET 38 HB3 0.01 0.02 0.14 -0.04 2.03 2.16 1goeA34 MET 38 HG2 0.01 0.04 -0.12 -0.04 2.63 2.52 1goeA34 MET 38 HG3 0.00 -0.02 0.05 -0.04 2.56 2.55 1goeA34 MET 38 HE3 0.00 -0.01 -0.02 -0.04 2.10 2.03 1goeA34 GLU 39 H 0.02 0.35 -0.40 -0.55 8.60 8.02 1goeA34 GLU 39 HA 0.01 -0.00 0.43 -0.75 4.29 3.97 1goeA34 GLU 39 HB2 0.02 0.00 0.18 -0.04 2.09 2.25 1goeA34 GLU 39 HB3 0.02 0.10 0.23 -0.04 1.99 2.29 1goeA34 GLU 39 HG2 0.01 -0.01 -0.09 -0.04 2.34 2.22 1goeA34 GLU 39 HG3 0.01 -0.06 0.08 -0.04 2.34 2.34 1goeA34 ILE 40 H 0.01 0.23 -0.70 -0.55 8.25 7.24 1goeA34 ILE 40 HA 0.01 0.06 0.64 -0.75 4.18 4.13 1goeA34 ILE 40 HB 0.01 0.12 0.17 -0.04 1.89 2.14 1goeA34 ILE 40 HG12 0.00 -0.01 0.02 -0.04 1.49 1.47 1goeA34 ILE 40 HG13 0.00 -0.06 0.02 -0.04 1.21 1.13 1goeA34 ILE 40 HG23 0.00 -0.00 -0.06 -0.04 0.93 0.83 1goeA34 ILE 40 HD13 0.00 -0.01 0.06 -0.04 0.88 0.89 1goeA34 ILE 41 H 0.01 0.37 -0.07 -0.55 8.25 8.00 1goeA34 ILE 41 HA 0.00 0.09 0.55 -0.75 4.18 4.07 1goeA34 ILE 41 HB 0.00 0.03 0.12 -0.04 1.89 2.00 1goeA34 ILE 41 HG12 0.00 -0.03 -0.01 -0.04 1.49 1.41 1goeA34 ILE 41 HG13 0.00 -0.00 -0.08 -0.04 1.21 1.08 1goeA34 ILE 41 HG23 0.00 -0.02 0.04 -0.04 0.93 0.91 1goeA34 ILE 41 HD13 0.00 -0.01 -0.02 -0.04 0.88 0.81