============================================================================= 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. TRP 2 1.040 12.881 7.037 2.408 -99.200 -91.000 TRP6 2 1.020 11.916 7.029 0.213 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1abzA13 ASP 1 H -0.09 0.00 0.07 -0.55 8.40 7.83 1abzA13 ASP 1 HA -0.03 0.02 0.23 -0.75 4.63 4.10 1abzA13 ASP 1 HB2 0.09 0.03 0.09 -0.04 2.71 2.89 1abzA13 ASP 1 HB3 0.11 0.00 -0.02 -0.04 2.70 2.74 1abzA13 TRP 2 H 0.39 0.25 0.11 -0.55 7.97 8.18 1abzA13 TRP 2 HA 0.00 0.09 0.39 -0.75 4.62 4.35 1abzA13 TRP 2 HB2 0.00 0.04 0.10 -0.04 3.23 3.32 1abzA13 TRP 2 HB3 0.00 0.06 0.14 -0.04 3.23 3.39 1abzA13 TRP 2 HD1 0.00 0.00 0.10 -0.04 7.22 7.28 1abzA13 TRP 2 HE1 0.00 0.07 0.01 -0.04 10.20 10.24 1abzA13 TRP 2 HE3 0.00 -0.06 -0.14 -0.04 7.59 7.35 1abzA13 TRP 2 HZ2 0.00 0.05 -0.02 -0.04 7.44 7.43 1abzA13 TRP 2 HZ3 0.00 0.03 -0.04 -0.04 7.13 7.08 1abzA13 TRP 2 HH2 0.00 0.06 -0.03 -0.04 7.19 7.18 1abzA13 LEU 3 H -1.01 -0.03 -0.53 -0.55 8.37 6.26 1abzA13 LEU 3 HA -1.33 0.07 0.28 -0.75 4.35 2.61 1abzA13 LEU 3 HB2 -0.53 -0.07 0.02 -0.04 1.64 1.02 1abzA13 LEU 3 HB3 -0.41 0.08 -0.12 -0.04 1.64 1.15 1abzA13 LEU 3 HG -0.42 0.11 0.00 -0.04 1.64 1.30 1abzA13 LEU 3 HD13 -0.61 0.02 -0.04 -0.04 0.93 0.26 1abzA13 LEU 3 HD23 -1.63 -0.03 -0.02 -0.04 0.89 -0.83 1abzA13 LYS 4 H -0.22 0.40 -0.31 -0.55 8.42 7.73 1abzA13 LYS 4 HA -0.11 0.03 0.36 -0.75 4.32 3.85 1abzA13 LYS 4 HB2 -0.07 0.13 0.16 -0.04 1.87 2.05 1abzA13 LYS 4 HB3 -0.03 0.00 -0.00 -0.04 1.79 1.72 1abzA13 LYS 4 HG2 -0.03 0.01 0.01 -0.04 1.46 1.41 1abzA13 LYS 4 HG3 -0.06 -0.03 0.09 -0.04 1.46 1.42 1abzA13 LYS 4 HD2 -0.05 -0.00 0.02 -0.04 1.69 1.61 1abzA13 LYS 4 HD3 -0.06 0.01 0.05 -0.04 1.68 1.64 1abzA13 LYS 4 HE2 -0.02 -0.00 0.01 -0.04 2.99 2.93 1abzA13 LYS 4 HE3 -0.03 0.01 0.01 -0.04 2.99 2.94 1abzA13 ALA 5 H -0.02 0.29 -0.21 -0.55 8.40 7.91 1abzA13 ALA 5 HA 0.02 0.05 0.52 -0.75 4.34 4.17 1abzA13 ALA 5 HB3 0.10 0.00 0.10 -0.04 1.41 1.58 1abzA13 ARG 6 H 0.00 0.49 -0.02 -0.55 8.46 8.38 1abzA13 ARG 6 HA 0.09 0.05 0.47 -0.75 4.34 4.20 1abzA13 ARG 6 HB2 0.25 0.00 0.10 -0.04 1.90 2.22 1abzA13 ARG 6 HB3 0.46 -0.03 0.05 -0.04 1.80 2.23 1abzA13 ARG 6 HG2 -1.26 -0.11 -0.06 -0.04 1.67 0.19 1abzA13 ARG 6 HG3 -0.35 0.28 -0.17 -0.04 1.67 1.39 1abzA13 ARG 6 HD2 0.08 -0.01 0.00 -0.04 3.22 3.25 1abzA13 ARG 6 HD3 -0.13 -0.01 -0.05 -0.04 3.22 2.99 1abzA13 VAL 7 H -0.08 0.24 -0.80 -0.55 8.24 7.05 1abzA13 VAL 7 HA -0.07 0.12 0.70 -0.75 4.13 4.13 1abzA13 VAL 7 HB -0.09 0.08 0.20 -0.04 2.12 2.27 1abzA13 VAL 7 HG13 -0.06 -0.02 -0.12 -0.04 0.97 0.73 1abzA13 VAL 7 HG23 -0.18 -0.07 -0.23 -0.04 0.95 0.43 1abzA13 GLU 8 H -0.03 0.50 0.13 -0.55 8.60 8.65 1abzA13 GLU 8 HA -0.02 0.04 0.45 -0.75 4.29 4.01 1abzA13 GLU 8 HB2 -0.00 0.06 0.12 -0.04 2.09 2.22 1abzA13 GLU 8 HB3 -0.01 -0.02 0.07 -0.04 1.99 1.99 1abzA13 GLU 8 HG2 -0.02 -0.05 0.06 -0.04 2.34 2.29 1abzA13 GLU 8 HG3 -0.02 0.24 0.19 -0.04 2.34 2.70 1abzA13 GLN 9 H 0.00 0.38 -0.24 -0.55 8.47 8.07 1abzA13 GLN 9 HA 0.01 0.04 0.38 -0.75 4.36 4.03 1abzA13 GLN 9 HB2 0.03 0.35 0.18 -0.04 2.15 2.67 1abzA13 GLN 9 HB3 0.04 0.02 -0.09 -0.04 2.02 1.94 1abzA13 GLN 9 HG2 0.03 -0.01 0.00 -0.04 2.40 2.39 1abzA13 GLN 9 HG3 0.02 -0.02 0.05 -0.04 2.39 2.40 1abzA13 GLN 9 HE21 0.02 -0.02 -0.01 -0.04 6.97 6.93 1abzA13 GLN 9 HE22 0.03 -0.04 -0.00 -0.04 7.69 7.64 1abzA13 GLU 10 H 0.00 0.21 -0.67 -0.55 8.60 7.60 1abzA13 GLU 10 HA 0.01 0.08 0.51 -0.75 4.29 4.14 1abzA13 GLU 10 HB2 -0.01 0.23 0.24 -0.04 2.09 2.51 1abzA13 GLU 10 HB3 -0.00 -0.03 0.02 -0.04 1.99 1.94 1abzA13 GLU 10 HG2 0.03 -0.05 0.02 -0.04 2.34 2.30 1abzA13 GLU 10 HG3 0.02 0.07 0.08 -0.04 2.34 2.47 1abzA13 LEU 11 H -0.01 0.51 0.06 -0.55 8.37 8.39 1abzA13 LEU 11 HA -0.00 0.04 0.37 -0.75 4.35 4.00 1abzA13 LEU 11 HB2 -0.01 0.06 0.10 -0.04 1.64 1.74 1abzA13 LEU 11 HB3 -0.01 -0.04 0.04 -0.04 1.64 1.59 1abzA13 LEU 11 HG -0.01 -0.03 0.05 -0.04 1.64 1.61 1abzA13 LEU 11 HD13 -0.02 0.09 -0.01 -0.04 0.93 0.94 1abzA13 LEU 11 HD23 -0.01 -0.01 -0.00 -0.04 0.89 0.83 1abzA13 GLN 12 H 0.00 0.37 -0.67 -0.55 8.47 7.63 1abzA13 GLN 12 HA 0.00 -0.01 0.48 -0.75 4.36 4.08 1abzA13 GLN 12 HB2 0.00 0.02 0.07 -0.04 2.15 2.21 1abzA13 GLN 12 HB3 0.01 0.10 0.08 -0.04 2.02 2.16 1abzA13 GLN 12 HG2 0.01 -0.02 -0.04 -0.04 2.40 2.30 1abzA13 GLN 12 HG3 0.01 0.00 -0.20 -0.04 2.39 2.15 1abzA13 GLN 12 HE21 0.00 0.02 -0.05 -0.04 6.97 6.90 1abzA13 GLN 12 HE22 0.00 0.01 -0.10 -0.04 7.69 7.57 1abzA13 ALA 13 H 0.01 0.46 -0.32 -0.55 8.40 8.00 1abzA13 ALA 13 HA 0.01 0.02 0.41 -0.75 4.34 4.02 1abzA13 ALA 13 HB3 0.01 0.04 0.13 -0.04 1.41 1.55 1abzA13 LEU 14 H 0.00 0.25 -0.74 -0.55 8.37 7.33 1abzA13 LEU 14 HA 0.00 0.15 0.63 -0.75 4.35 4.37 1abzA13 LEU 14 HB2 -0.00 0.18 0.11 -0.04 1.64 1.90 1abzA13 LEU 14 HB3 0.00 -0.05 -0.05 -0.04 1.64 1.50 1abzA13 LEU 14 HG 0.00 0.03 -0.10 -0.04 1.64 1.53 1abzA13 LEU 14 HD13 -0.00 -0.01 -0.02 -0.04 0.93 0.85 1abzA13 LEU 14 HD23 0.00 -0.00 0.01 -0.04 0.89 0.86 1abzA13 GLU 15 H 0.00 0.28 -0.06 -0.55 8.60 8.27 1abzA13 GLU 15 HA 0.00 0.07 0.51 -0.75 4.29 4.12 1abzA13 GLU 15 HB2 0.00 0.07 0.10 -0.04 2.09 2.22 1abzA13 GLU 15 HB3 0.00 -0.03 0.05 -0.04 1.99 1.96 1abzA13 GLU 15 HG2 -0.00 -0.04 -0.05 -0.04 2.34 2.21 1abzA13 GLU 15 HG3 -0.00 -0.02 -0.08 -0.04 2.34 2.20 1abzA13 ALA 16 H 0.00 0.27 -0.45 -0.55 8.40 7.68 1abzA13 ALA 16 HA 0.00 0.03 0.42 -0.75 4.34 4.03 1abzA13 ALA 16 HB3 0.00 0.02 0.05 -0.04 1.41 1.45 1abzA13 ARG 17 H 0.00 0.16 -1.00 -0.55 8.46 7.07 1abzA13 ARG 17 HA 0.00 0.11 0.65 -0.75 4.34 4.35 1abzA13 ARG 17 HB2 0.00 -0.06 0.14 -0.04 1.90 1.94 1abzA13 ARG 17 HB3 0.00 0.04 -0.12 -0.04 1.80 1.68 1abzA13 ARG 17 HG2 0.00 0.03 -0.15 -0.04 1.67 1.52 1abzA13 ARG 17 HG3 0.00 0.05 0.07 -0.04 1.67 1.74 1abzA13 ARG 17 HD2 0.00 -0.06 0.03 -0.04 3.22 3.15 1abzA13 ARG 17 HD3 0.00 0.00 -0.00 -0.04 3.22 3.18 1abzA13 GLY 18 H 0.00 0.35 -0.08 -0.55 8.43 8.16 1abzA13 GLY 18 HA2 0.00 0.04 0.46 -0.51 4.01 4.00 1abzA13 GLY 18 HA3 0.00 0.07 0.29 -0.51 4.01 3.86 1abzA13 THR 19 H 0.00 0.19 0.09 -0.55 8.28 8.01 1abzA13 THR 19 HA 0.00 0.25 0.89 -0.75 4.39 4.78 1abzA13 THR 19 HB 0.00 0.01 0.18 -0.04 4.32 4.47 1abzA13 THR 19 HG23 0.00 0.04 -0.20 -0.04 1.22 1.02 1abzA13 ASP 20 H -0.00 0.15 -0.24 -0.55 8.40 7.76 1abzA13 ASP 20 HA -0.00 0.16 0.77 -0.75 4.63 4.81 1abzA13 ASP 20 HB2 -0.00 -0.01 -0.14 -0.04 2.71 2.52 1abzA13 ASP 20 HB3 -0.00 0.03 0.21 -0.04 2.70 2.90 1abzA13 SER 21 H -0.00 0.11 -0.05 -0.55 8.46 7.96 1abzA13 SER 21 HA -0.00 0.04 0.42 -0.75 4.49 4.20 1abzA13 SER 21 HB2 -0.00 0.01 -0.24 -0.04 3.95 3.68 1abzA13 SER 21 HB3 -0.00 -0.00 0.14 -0.04 3.93 4.02 1abzA13 ASN 22 H -0.00 0.11 0.08 -0.55 8.53 8.17 1abzA13 ASN 22 HA -0.00 0.24 0.71 -0.75 4.76 4.96 1abzA13 ASN 22 HB2 -0.00 -0.03 0.09 -0.04 2.88 2.90 1abzA13 ASN 22 HB3 -0.00 0.05 0.17 -0.04 2.79 2.96 1abzA13 ASN 22 HD21 -0.00 -0.16 -0.32 -0.04 7.03 6.51 1abzA13 ASN 22 HD22 -0.00 0.11 -0.04 -0.04 7.74 7.76 1abzA13 ALA 23 H -0.00 -0.06 -0.47 -0.55 8.40 7.32 1abzA13 ALA 23 HA -0.00 0.29 0.93 -0.75 4.34 4.80 1abzA13 ALA 23 HB3 -0.00 0.03 -0.02 -0.04 1.41 1.37 1abzA13 GLU 24 H -0.00 0.03 -0.07 -0.55 8.60 8.02 1abzA13 GLU 24 HA -0.00 0.13 0.61 -0.75 4.29 4.27 1abzA13 GLU 24 HB2 -0.00 0.09 0.09 -0.04 2.09 2.22 1abzA13 GLU 24 HB3 -0.00 0.02 0.18 -0.04 1.99 2.14 1abzA13 GLU 24 HG2 -0.00 0.02 -0.07 -0.04 2.34 2.25 1abzA13 GLU 24 HG3 -0.00 -0.05 0.02 -0.04 2.34 2.26 1abzA13 LEU 25 H -0.00 0.17 -0.96 -0.55 8.37 7.03 1abzA13 LEU 25 HA -0.01 0.16 0.49 -0.75 4.35 4.25 1abzA13 LEU 25 HB2 -0.00 0.04 -0.11 -0.04 1.64 1.53 1abzA13 LEU 25 HB3 -0.00 0.03 -0.05 -0.04 1.64 1.57 1abzA13 LEU 25 HG -0.00 0.04 -0.07 -0.04 1.64 1.57 1abzA13 LEU 25 HD13 -0.00 -0.01 -0.02 -0.04 0.93 0.86 1abzA13 LEU 25 HD23 -0.00 0.01 -0.01 -0.04 0.89 0.84 1abzA13 ARG 26 H -0.00 0.21 -0.20 -0.55 8.46 7.91 1abzA13 ARG 26 HA -0.01 0.14 0.52 -0.75 4.34 4.24 1abzA13 ARG 26 HB2 -0.00 0.08 0.13 -0.04 1.90 2.07 1abzA13 ARG 26 HB3 -0.00 0.03 -0.05 -0.04 1.80 1.73 1abzA13 ARG 26 HG2 -0.00 0.04 0.03 -0.04 1.67 1.69 1abzA13 ARG 26 HG3 -0.00 -0.01 0.06 -0.04 1.67 1.68 1abzA13 ARG 26 HD2 -0.00 0.04 -0.01 -0.04 3.22 3.20 1abzA13 ARG 26 HD3 -0.00 -0.01 -0.13 -0.04 3.22 3.04 1abzA13 ALA 27 H -0.01 0.13 -0.22 -0.55 8.40 7.76 1abzA13 ALA 27 HA -0.01 0.06 0.40 -0.75 4.34 4.04 1abzA13 ALA 27 HB3 -0.01 0.05 0.06 -0.04 1.41 1.47 1abzA13 MET 28 H -0.01 0.17 -0.76 -0.55 8.47 7.32 1abzA13 MET 28 HA -0.01 0.06 0.39 -0.75 4.52 4.20 1abzA13 MET 28 HB2 -0.01 0.04 0.05 -0.04 2.15 2.19 1abzA13 MET 28 HB3 -0.01 0.19 0.01 -0.04 2.03 2.19 1abzA13 MET 28 HG2 -0.02 -0.03 -0.10 -0.04 2.63 2.44 1abzA13 MET 28 HG3 -0.01 -0.01 0.00 -0.04 2.56 2.50 1abzA13 MET 28 HE3 -0.01 0.01 -0.08 -0.04 2.10 1.98 1abzA13 GLU 29 H -0.01 0.37 -0.43 -0.55 8.60 7.97 1abzA13 GLU 29 HA -0.01 0.04 0.39 -0.75 4.29 3.96 1abzA13 GLU 29 HB2 -0.01 0.03 0.17 -0.04 2.09 2.24 1abzA13 GLU 29 HB3 -0.01 0.04 0.18 -0.04 1.99 2.16 1abzA13 GLU 29 HG2 -0.01 -0.02 -0.22 -0.04 2.34 2.05 1abzA13 GLU 29 HG3 -0.01 -0.01 0.04 -0.04 2.34 2.32 1abzA13 ALA 30 H -0.01 0.23 -0.12 -0.55 8.40 7.96 1abzA13 ALA 30 HA -0.01 0.06 0.46 -0.75 4.34 4.10 1abzA13 ALA 30 HB3 -0.01 0.02 0.08 -0.04 1.41 1.47 1abzA13 LYS 31 H -0.01 0.38 -0.15 -0.55 8.42 8.08 1abzA13 LYS 31 HA -0.02 -0.00 0.34 -0.75 4.32 3.89 1abzA13 LYS 31 HB2 -0.01 0.18 0.14 -0.04 1.87 2.13 1abzA13 LYS 31 HB3 -0.02 0.03 -0.06 -0.04 1.79 1.71 1abzA13 LYS 31 HG2 -0.01 -0.04 0.06 -0.04 1.46 1.43 1abzA13 LYS 31 HG3 -0.01 -0.00 0.02 -0.04 1.46 1.43 1abzA13 LYS 31 HD2 -0.01 -0.00 -0.03 -0.04 1.69 1.61 1abzA13 LYS 31 HD3 -0.01 0.00 -0.03 -0.04 1.68 1.60 1abzA13 LYS 31 HE2 -0.01 -0.01 -0.02 -0.04 2.99 2.92 1abzA13 LYS 31 HE3 -0.01 0.00 -0.02 -0.04 2.99 2.92 1abzA13 LEU 32 H -0.02 0.27 -0.99 -0.55 8.37 7.09 1abzA13 LEU 32 HA -0.03 0.00 0.37 -0.75 4.35 3.93 1abzA13 LEU 32 HB2 -0.02 0.11 0.18 -0.04 1.64 1.87 1abzA13 LEU 32 HB3 -0.03 0.08 0.25 -0.04 1.64 1.90 1abzA13 LEU 32 HG -0.05 -0.06 -0.17 -0.04 1.64 1.33 1abzA13 LEU 32 HD13 -0.03 -0.01 -0.02 -0.04 0.93 0.82 1abzA13 LEU 32 HD23 -0.04 -0.02 -0.01 -0.04 0.89 0.78 1abzA13 LYS 33 H -0.03 0.32 0.03 -0.55 8.42 8.18 1abzA13 LYS 33 HA -0.04 0.01 0.43 -0.75 4.32 3.97 1abzA13 LYS 33 HB2 -0.02 0.09 0.13 -0.04 1.87 2.02 1abzA13 LYS 33 HB3 -0.03 -0.00 0.02 -0.04 1.79 1.74 1abzA13 LYS 33 HG2 -0.03 -0.02 0.05 -0.04 1.46 1.41 1abzA13 LYS 33 HG3 -0.03 0.00 0.08 -0.04 1.46 1.47 1abzA13 LYS 33 HD2 -0.02 0.03 0.04 -0.04 1.69 1.70 1abzA13 LYS 33 HD3 -0.02 0.00 0.02 -0.04 1.68 1.64 1abzA13 LYS 33 HE2 -0.03 -0.02 0.01 -0.04 2.99 2.92 1abzA13 LYS 33 HE3 -0.02 0.00 0.02 -0.04 2.99 2.95 1abzA13 ALA 34 H -0.02 0.31 -0.43 -0.55 8.40 7.71 1abzA13 ALA 34 HA -0.02 -0.00 0.34 -0.75 4.34 3.90 1abzA13 ALA 34 HB3 -0.02 0.02 0.04 -0.04 1.41 1.42 1abzA13 GLU 35 H -0.03 0.53 -0.39 -0.55 8.60 8.17 1abzA13 GLU 35 HA -0.02 0.02 0.53 -0.75 4.29 4.05 1abzA13 GLU 35 HB2 -0.03 0.17 0.16 -0.04 2.09 2.34 1abzA13 GLU 35 HB3 -0.05 -0.01 -0.02 -0.04 1.99 1.88 1abzA13 GLU 35 HG2 -0.02 -0.03 0.05 -0.04 2.34 2.29 1abzA13 GLU 35 HG3 -0.02 -0.02 0.00 -0.04 2.34 2.26 1abzA13 ILE 36 H -0.05 0.31 -0.08 -0.55 8.25 7.88 1abzA13 ILE 36 HA -0.08 -0.03 0.28 -0.75 4.18 3.59 1abzA13 ILE 36 HB -0.05 0.15 0.12 -0.04 1.89 2.06 1abzA13 ILE 36 HG12 -0.11 -0.07 -0.00 -0.04 1.49 1.26 1abzA13 ILE 36 HG13 -0.07 0.23 0.12 -0.04 1.21 1.45 1abzA13 ILE 36 HG23 -0.08 -0.03 -0.00 -0.04 0.93 0.78 1abzA13 ILE 36 HD13 -0.07 -0.03 -0.02 -0.04 0.88 0.72 1abzA13 GLN 37 H -0.03 0.25 -0.69 -0.55 8.47 7.44 1abzA13 GLN 37 HA -0.02 0.02 0.47 -0.75 4.36 4.07 1abzA13 GLN 37 HB2 -0.02 0.02 0.07 -0.04 2.15 2.18 1abzA13 GLN 37 HB3 -0.02 -0.04 0.13 -0.04 2.02 2.06 1abzA13 GLN 37 HG2 -0.01 -0.01 0.03 -0.04 2.40 2.36 1abzA13 GLN 37 HG3 -0.01 -0.04 -0.00 -0.04 2.39 2.29 1abzA13 GLN 37 HE21 -0.01 -0.03 -0.03 -0.04 6.97 6.87 1abzA13 GLN 37 HE22 -0.01 -0.01 -0.05 -0.04 7.69 7.58 1abzA13 LYS 38 H -0.02 0.24 0.01 -0.55 8.42 8.10 1abzA13 LYS 38 HA -0.01 -0.01 0.19 -0.75 4.32 3.74 1abzA13 LYS 38 HB2 -0.01 0.05 0.12 -0.04 1.87 1.99 1abzA13 LYS 38 HB3 -0.01 -0.05 0.08 -0.04 1.79 1.78 1abzA13 LYS 38 HG2 -0.01 -0.06 0.06 -0.04 1.46 1.41 1abzA13 LYS 38 HG3 -0.01 0.20 0.14 -0.04 1.46 1.74 1abzA13 LYS 38 HD2 -0.01 -0.02 0.02 -0.04 1.69 1.64 1abzA13 LYS 38 HD3 -0.01 -0.01 0.03 -0.04 1.68 1.65 1abzA13 LYS 38 HE2 -0.01 -0.00 0.02 -0.04 2.99 2.96 1abzA13 LYS 38 HE3 -0.01 -0.03 0.01 -0.04 2.99 2.92