============================================================================= 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 7.798 10.100 -6.977 -99.200 -91.000 TRP6 2 1.020 7.020 8.488 -8.573 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1abzA8 ASP 1 H 0.15 0.00 0.11 -0.55 8.40 8.11 1abzA8 ASP 1 HA -0.03 0.01 0.21 -0.75 4.63 4.07 1abzA8 ASP 1 HB2 0.03 0.02 -0.01 -0.04 2.71 2.71 1abzA8 ASP 1 HB3 0.05 0.06 0.06 -0.04 2.70 2.83 1abzA8 TRP 2 H 0.42 0.20 0.10 -0.55 7.97 8.14 1abzA8 TRP 2 HA 0.00 0.08 0.35 -0.75 4.62 4.29 1abzA8 TRP 2 HB2 0.00 0.05 0.06 -0.04 3.23 3.30 1abzA8 TRP 2 HB3 0.00 0.04 0.14 -0.04 3.23 3.37 1abzA8 TRP 2 HD1 0.00 0.00 0.10 -0.04 7.22 7.28 1abzA8 TRP 2 HE1 0.00 0.07 0.00 -0.04 10.20 10.23 1abzA8 TRP 2 HE3 0.00 -0.02 -0.15 -0.04 7.59 7.38 1abzA8 TRP 2 HZ2 0.00 0.04 -0.02 -0.04 7.44 7.42 1abzA8 TRP 2 HZ3 0.00 0.03 -0.04 -0.04 7.13 7.08 1abzA8 TRP 2 HH2 0.00 0.04 -0.02 -0.04 7.19 7.16 1abzA8 LEU 3 H -1.41 0.12 -0.46 -0.55 8.37 6.07 1abzA8 LEU 3 HA -1.42 0.06 0.32 -0.75 4.35 2.55 1abzA8 LEU 3 HB2 -0.67 0.01 0.03 -0.04 1.64 0.96 1abzA8 LEU 3 HB3 -0.53 0.05 -0.11 -0.04 1.64 1.01 1abzA8 LEU 3 HG -2.49 -0.02 -0.01 -0.04 1.64 -0.93 1abzA8 LEU 3 HD13 -0.20 0.01 -0.01 -0.04 0.93 0.69 1abzA8 LEU 3 HD23 -0.31 0.02 -0.05 -0.04 0.89 0.51 1abzA8 LYS 4 H -0.29 0.30 -0.18 -0.55 8.42 7.69 1abzA8 LYS 4 HA -0.14 -0.02 0.34 -0.75 4.32 3.75 1abzA8 LYS 4 HB2 -0.08 0.21 0.13 -0.04 1.87 2.08 1abzA8 LYS 4 HB3 -0.06 -0.01 -0.00 -0.04 1.79 1.67 1abzA8 LYS 4 HG2 -0.08 -0.01 0.04 -0.04 1.46 1.37 1abzA8 LYS 4 HG3 -0.11 -0.03 0.06 -0.04 1.46 1.34 1abzA8 LYS 4 HD2 -0.04 -0.01 0.04 -0.04 1.69 1.64 1abzA8 LYS 4 HD3 -0.04 0.00 0.01 -0.04 1.68 1.61 1abzA8 LYS 4 HE2 -0.05 0.01 -0.01 -0.04 2.99 2.90 1abzA8 LYS 4 HE3 -0.03 0.01 0.00 -0.04 2.99 2.94 1abzA8 ALA 5 H -0.11 0.33 -0.57 -0.55 8.40 7.50 1abzA8 ALA 5 HA -0.02 0.06 0.57 -0.75 4.34 4.20 1abzA8 ALA 5 HB3 0.04 0.00 0.09 -0.04 1.41 1.50 1abzA8 ARG 6 H -0.15 0.42 0.08 -0.55 8.46 8.26 1abzA8 ARG 6 HA 0.00 0.09 0.65 -0.75 4.34 4.34 1abzA8 ARG 6 HB2 0.07 -0.02 0.16 -0.04 1.90 2.07 1abzA8 ARG 6 HB3 0.16 -0.01 0.07 -0.04 1.80 1.98 1abzA8 ARG 6 HG2 -1.00 -0.08 -0.06 -0.04 1.67 0.50 1abzA8 ARG 6 HG3 -0.48 0.24 0.02 -0.04 1.67 1.41 1abzA8 ARG 6 HD2 -0.06 -0.02 0.05 -0.04 3.22 3.15 1abzA8 ARG 6 HD3 -0.04 -0.01 -0.02 -0.04 3.22 3.11 1abzA8 VAL 7 H -0.13 0.29 -0.65 -0.55 8.24 7.20 1abzA8 VAL 7 HA -0.11 0.13 0.70 -0.75 4.13 4.09 1abzA8 VAL 7 HB -0.12 0.06 0.15 -0.04 2.12 2.18 1abzA8 VAL 7 HG13 -0.08 -0.02 -0.14 -0.04 0.97 0.69 1abzA8 VAL 7 HG23 -0.21 -0.05 -0.35 -0.04 0.95 0.29 1abzA8 GLU 8 H -0.06 0.35 0.08 -0.55 8.60 8.42 1abzA8 GLU 8 HA -0.03 0.01 0.28 -0.75 4.29 3.80 1abzA8 GLU 8 HB2 -0.02 0.01 0.04 -0.04 2.09 2.08 1abzA8 GLU 8 HB3 -0.03 0.01 0.13 -0.04 1.99 2.05 1abzA8 GLU 8 HG2 -0.04 0.18 0.15 -0.04 2.34 2.59 1abzA8 GLU 8 HG3 -0.02 0.04 -0.16 -0.04 2.34 2.16 1abzA8 GLN 9 H -0.03 0.07 -1.00 -0.55 8.47 6.96 1abzA8 GLN 9 HA -0.01 0.07 0.40 -0.75 4.36 4.06 1abzA8 GLN 9 HB2 -0.01 -0.01 -0.01 -0.04 2.15 2.08 1abzA8 GLN 9 HB3 0.01 -0.01 -0.04 -0.04 2.02 1.94 1abzA8 GLN 9 HG2 0.01 -0.04 0.02 -0.04 2.40 2.34 1abzA8 GLN 9 HG3 -0.00 0.04 0.05 -0.04 2.39 2.43 1abzA8 GLN 9 HE21 0.02 -0.04 0.01 -0.04 6.97 6.91 1abzA8 GLN 9 HE22 0.04 -0.08 -0.06 -0.04 7.69 7.55 1abzA8 GLU 10 H -0.02 0.35 -0.10 -0.55 8.60 8.28 1abzA8 GLU 10 HA -0.00 0.03 0.44 -0.75 4.29 4.01 1abzA8 GLU 10 HB2 -0.00 -0.04 0.10 -0.04 2.09 2.10 1abzA8 GLU 10 HB3 -0.01 0.11 0.21 -0.04 1.99 2.26 1abzA8 GLU 10 HG2 -0.03 0.22 0.20 -0.04 2.34 2.68 1abzA8 GLU 10 HG3 -0.02 -0.05 -0.24 -0.04 2.34 1.99 1abzA8 LEU 11 H -0.02 0.51 -0.23 -0.55 8.37 8.08 1abzA8 LEU 11 HA -0.01 0.01 0.41 -0.75 4.35 4.01 1abzA8 LEU 11 HB2 -0.02 0.05 -0.04 -0.04 1.64 1.59 1abzA8 LEU 11 HB3 -0.02 -0.03 -0.02 -0.04 1.64 1.54 1abzA8 LEU 11 HG -0.03 -0.01 -0.06 -0.04 1.64 1.50 1abzA8 LEU 11 HD13 -0.03 -0.01 -0.15 -0.04 0.93 0.69 1abzA8 LEU 11 HD23 -0.02 -0.01 -0.04 -0.04 0.89 0.79 1abzA8 GLN 12 H -0.01 0.34 -0.70 -0.55 8.47 7.56 1abzA8 GLN 12 HA -0.01 -0.02 0.34 -0.75 4.36 3.92 1abzA8 GLN 12 HB2 -0.01 0.26 0.28 -0.04 2.15 2.64 1abzA8 GLN 12 HB3 -0.00 -0.06 -0.03 -0.04 2.02 1.89 1abzA8 GLN 12 HG2 -0.00 -0.06 0.07 -0.04 2.40 2.37 1abzA8 GLN 12 HG3 -0.01 0.04 0.03 -0.04 2.39 2.42 1abzA8 GLN 12 HE21 -0.00 -0.01 -0.04 -0.04 6.97 6.87 1abzA8 GLN 12 HE22 -0.00 -0.03 -0.02 -0.04 7.69 7.60 1abzA8 ALA 13 H -0.00 0.38 -0.56 -0.55 8.40 7.67 1abzA8 ALA 13 HA -0.00 0.05 0.45 -0.75 4.34 4.09 1abzA8 ALA 13 HB3 -0.00 0.00 0.13 -0.04 1.41 1.50 1abzA8 LEU 14 H -0.00 0.21 0.01 -0.55 8.37 8.03 1abzA8 LEU 14 HA -0.00 0.03 0.42 -0.75 4.35 4.03 1abzA8 LEU 14 HB2 -0.01 0.01 0.13 -0.04 1.64 1.73 1abzA8 LEU 14 HB3 -0.01 0.02 -0.02 -0.04 1.64 1.59 1abzA8 LEU 14 HG -0.00 0.00 0.07 -0.04 1.64 1.67 1abzA8 LEU 14 HD13 -0.00 0.00 -0.00 -0.04 0.93 0.88 1abzA8 LEU 14 HD23 -0.00 -0.00 0.01 -0.04 0.89 0.85 1abzA8 GLU 15 H -0.01 0.25 -0.80 -0.55 8.60 7.50 1abzA8 GLU 15 HA -0.01 0.00 0.37 -0.75 4.29 3.90 1abzA8 GLU 15 HB2 -0.01 0.08 0.08 -0.04 2.09 2.20 1abzA8 GLU 15 HB3 -0.01 -0.01 -0.07 -0.04 1.99 1.87 1abzA8 GLU 15 HG2 -0.01 -0.02 -0.10 -0.04 2.34 2.17 1abzA8 GLU 15 HG3 -0.01 -0.07 -0.08 -0.04 2.34 2.14 1abzA8 ALA 16 H -0.00 0.40 -0.43 -0.55 8.40 7.82 1abzA8 ALA 16 HA -0.00 0.02 0.37 -0.75 4.34 3.97 1abzA8 ALA 16 HB3 -0.00 0.05 0.21 -0.04 1.41 1.63 1abzA8 ARG 17 H -0.00 0.13 -0.01 -0.55 8.46 8.03 1abzA8 ARG 17 HA -0.00 -0.05 0.27 -0.75 4.34 3.81 1abzA8 ARG 17 HB2 -0.00 0.14 -0.57 -0.04 1.90 1.43 1abzA8 ARG 17 HB3 -0.00 -0.02 0.08 -0.04 1.80 1.82 1abzA8 ARG 17 HG2 -0.00 -0.03 0.06 -0.04 1.67 1.65 1abzA8 ARG 17 HG3 -0.00 -0.07 0.07 -0.04 1.67 1.63 1abzA8 ARG 17 HD2 -0.00 -0.09 0.03 -0.04 3.22 3.11 1abzA8 ARG 17 HD3 -0.00 0.15 0.02 -0.04 3.22 3.35 1abzA8 GLY 18 H -0.00 -0.06 -0.61 -0.55 8.43 7.22 1abzA8 GLY 18 HA2 -0.00 -0.02 0.23 -0.51 4.01 3.71 1abzA8 GLY 18 HA3 -0.00 0.01 0.44 -0.51 4.01 3.95 1abzA8 THR 19 H -0.00 0.12 0.10 -0.55 8.28 7.94 1abzA8 THR 19 HA -0.00 0.21 0.83 -0.75 4.39 4.67 1abzA8 THR 19 HB -0.00 -0.02 0.19 -0.04 4.32 4.45 1abzA8 THR 19 HG23 -0.00 -0.01 -0.09 -0.04 1.22 1.08 1abzA8 ASP 20 H -0.00 0.48 -0.48 -0.55 8.40 7.85 1abzA8 ASP 20 HA -0.00 0.05 0.70 -0.75 4.63 4.63 1abzA8 ASP 20 HB2 -0.00 -0.00 -0.18 -0.04 2.71 2.49 1abzA8 ASP 20 HB3 -0.00 0.03 0.24 -0.04 2.70 2.93 1abzA8 SER 21 H -0.00 0.01 0.03 -0.55 8.46 7.95 1abzA8 SER 21 HA -0.00 -0.07 0.36 -0.75 4.49 4.02 1abzA8 SER 21 HB2 -0.00 0.17 -0.50 -0.04 3.95 3.57 1abzA8 SER 21 HB3 -0.00 -0.03 0.23 -0.04 3.93 4.09 1abzA8 ASN 22 H -0.00 0.10 0.14 -0.55 8.53 8.22 1abzA8 ASN 22 HA -0.00 0.25 0.71 -0.75 4.76 4.96 1abzA8 ASN 22 HB2 -0.00 -0.04 0.12 -0.04 2.88 2.92 1abzA8 ASN 22 HB3 -0.00 0.03 0.15 -0.04 2.79 2.92 1abzA8 ASN 22 HD21 -0.00 -0.02 0.08 -0.04 7.03 7.05 1abzA8 ASN 22 HD22 -0.00 0.03 0.04 -0.04 7.74 7.76 1abzA8 ALA 23 H -0.00 -0.05 -0.53 -0.55 8.40 7.28 1abzA8 ALA 23 HA -0.00 0.28 0.93 -0.75 4.34 4.79 1abzA8 ALA 23 HB3 -0.00 0.03 -0.02 -0.04 1.41 1.38 1abzA8 GLU 24 H -0.00 0.07 0.04 -0.55 8.60 8.15 1abzA8 GLU 24 HA -0.01 0.05 0.38 -0.75 4.29 3.96 1abzA8 GLU 24 HB2 -0.01 0.03 0.13 -0.04 2.09 2.20 1abzA8 GLU 24 HB3 -0.01 0.07 -0.06 -0.04 1.99 1.95 1abzA8 GLU 24 HG2 -0.01 -0.03 0.04 -0.04 2.34 2.31 1abzA8 GLU 24 HG3 -0.01 0.09 0.03 -0.04 2.34 2.41 1abzA8 LEU 25 H -0.01 0.08 -0.63 -0.55 8.37 7.27 1abzA8 LEU 25 HA -0.01 0.07 0.29 -0.75 4.35 3.94 1abzA8 LEU 25 HB2 -0.01 0.02 -0.12 -0.04 1.64 1.49 1abzA8 LEU 25 HB3 -0.01 0.02 -0.01 -0.04 1.64 1.59 1abzA8 LEU 25 HG -0.01 -0.01 0.04 -0.04 1.64 1.62 1abzA8 LEU 25 HD13 -0.00 -0.00 -0.03 -0.04 0.93 0.85 1abzA8 LEU 25 HD23 -0.01 0.02 -0.00 -0.04 0.89 0.86 1abzA8 ARG 26 H -0.01 0.43 -0.41 -0.55 8.46 7.92 1abzA8 ARG 26 HA -0.01 0.08 0.53 -0.75 4.34 4.19 1abzA8 ARG 26 HB2 -0.01 0.07 0.12 -0.04 1.90 2.04 1abzA8 ARG 26 HB3 -0.01 -0.01 0.03 -0.04 1.80 1.77 1abzA8 ARG 26 HG2 -0.01 -0.02 0.02 -0.04 1.67 1.62 1abzA8 ARG 26 HG3 -0.01 0.02 0.05 -0.04 1.67 1.69 1abzA8 ARG 26 HD2 -0.01 0.02 0.00 -0.04 3.22 3.19 1abzA8 ARG 26 HD3 -0.01 -0.01 0.04 -0.04 3.22 3.20 1abzA8 ALA 27 H -0.01 0.21 -0.06 -0.55 8.40 7.99 1abzA8 ALA 27 HA -0.01 0.05 0.42 -0.75 4.34 4.04 1abzA8 ALA 27 HB3 -0.01 0.01 0.12 -0.04 1.41 1.49 1abzA8 MET 28 H -0.01 0.27 -0.90 -0.55 8.47 7.28 1abzA8 MET 28 HA -0.01 0.04 0.48 -0.75 4.52 4.27 1abzA8 MET 28 HB2 -0.01 0.09 0.04 -0.04 2.15 2.22 1abzA8 MET 28 HB3 -0.02 0.06 0.05 -0.04 2.03 2.09 1abzA8 MET 28 HG2 -0.02 0.00 -0.07 -0.04 2.63 2.51 1abzA8 MET 28 HG3 -0.02 -0.08 -0.08 -0.04 2.56 2.34 1abzA8 MET 28 HE3 -0.02 -0.01 -0.06 -0.04 2.10 1.97 1abzA8 GLU 29 H -0.02 0.37 -0.04 -0.55 8.60 8.37 1abzA8 GLU 29 HA -0.02 -0.02 0.33 -0.75 4.29 3.82 1abzA8 GLU 29 HB2 -0.02 -0.03 0.09 -0.04 2.09 2.09 1abzA8 GLU 29 HB3 -0.02 0.02 0.16 -0.04 1.99 2.12 1abzA8 GLU 29 HG2 -0.01 0.01 0.05 -0.04 2.34 2.35 1abzA8 GLU 29 HG3 -0.01 -0.06 -0.13 -0.04 2.34 2.10 1abzA8 ALA 30 H -0.01 0.16 -1.04 -0.55 8.40 6.96 1abzA8 ALA 30 HA -0.01 0.05 0.40 -0.75 4.34 4.02 1abzA8 ALA 30 HB3 -0.01 0.11 0.10 -0.04 1.41 1.56 1abzA8 LYS 31 H -0.01 0.30 0.10 -0.55 8.42 8.25 1abzA8 LYS 31 HA -0.01 0.04 0.41 -0.75 4.32 4.01 1abzA8 LYS 31 HB2 -0.02 0.08 0.15 -0.04 1.87 2.04 1abzA8 LYS 31 HB3 -0.02 -0.03 0.06 -0.04 1.79 1.76 1abzA8 LYS 31 HG2 -0.01 0.01 0.05 -0.04 1.46 1.46 1abzA8 LYS 31 HG3 -0.01 -0.01 0.07 -0.04 1.46 1.47 1abzA8 LYS 31 HD2 -0.01 -0.10 0.02 -0.04 1.69 1.56 1abzA8 LYS 31 HD3 -0.01 0.07 0.08 -0.04 1.68 1.78 1abzA8 LYS 31 HE2 -0.01 0.01 0.02 -0.04 2.99 2.96 1abzA8 LYS 31 HE3 -0.01 -0.00 0.01 -0.04 2.99 2.95 1abzA8 LEU 32 H -0.02 0.38 -0.84 -0.55 8.37 7.34 1abzA8 LEU 32 HA -0.04 -0.02 0.35 -0.75 4.35 3.89 1abzA8 LEU 32 HB2 -0.03 0.06 0.04 -0.04 1.64 1.67 1abzA8 LEU 32 HB3 -0.03 0.05 0.02 -0.04 1.64 1.64 1abzA8 LEU 32 HG -0.05 -0.01 -0.02 -0.04 1.64 1.52 1abzA8 LEU 32 HD13 -0.06 -0.02 -0.00 -0.04 0.93 0.80 1abzA8 LEU 32 HD23 -0.04 0.02 -0.15 -0.04 0.89 0.68 1abzA8 LYS 33 H -0.02 0.51 -0.09 -0.55 8.42 8.26 1abzA8 LYS 33 HA -0.03 -0.01 0.36 -0.75 4.32 3.88 1abzA8 LYS 33 HB2 -0.02 0.10 0.17 -0.04 1.87 2.08 1abzA8 LYS 33 HB3 -0.02 0.03 -0.04 -0.04 1.79 1.73 1abzA8 LYS 33 HG2 -0.01 0.00 0.03 -0.04 1.46 1.43 1abzA8 LYS 33 HG3 -0.02 -0.01 0.08 -0.04 1.46 1.47 1abzA8 LYS 33 HD2 -0.03 -0.03 -0.00 -0.04 1.69 1.58 1abzA8 LYS 33 HD3 -0.02 0.02 0.03 -0.04 1.68 1.67 1abzA8 LYS 33 HE2 -0.01 0.00 0.01 -0.04 2.99 2.95 1abzA8 LYS 33 HE3 -0.02 -0.03 0.00 -0.04 2.99 2.90 1abzA8 ALA 34 H -0.02 0.24 -0.85 -0.55 8.40 7.22 1abzA8 ALA 34 HA -0.01 0.06 0.47 -0.75 4.34 4.10 1abzA8 ALA 34 HB3 -0.01 0.03 0.12 -0.04 1.41 1.50 1abzA8 GLU 35 H -0.03 0.39 0.04 -0.55 8.60 8.45 1abzA8 GLU 35 HA -0.02 0.13 0.58 -0.75 4.29 4.22 1abzA8 GLU 35 HB2 -0.03 0.00 0.10 -0.04 2.09 2.12 1abzA8 GLU 35 HB3 -0.04 0.01 0.06 -0.04 1.99 1.97 1abzA8 GLU 35 HG2 -0.03 0.03 0.06 -0.04 2.34 2.37 1abzA8 GLU 35 HG3 -0.02 -0.00 0.03 -0.04 2.34 2.30 1abzA8 ILE 36 H -0.04 0.53 -0.06 -0.55 8.25 8.13 1abzA8 ILE 36 HA -0.07 -0.04 0.29 -0.75 4.18 3.60 1abzA8 ILE 36 HB -0.04 0.06 0.02 -0.04 1.89 1.89 1abzA8 ILE 36 HG12 -0.11 -0.11 -0.03 -0.04 1.49 1.20 1abzA8 ILE 36 HG13 -0.07 0.26 0.06 -0.04 1.21 1.43 1abzA8 ILE 36 HG23 -0.06 -0.02 -0.05 -0.04 0.93 0.75 1abzA8 ILE 36 HD13 -0.07 -0.05 -0.13 -0.04 0.88 0.60 1abzA8 GLN 37 H -0.02 0.20 -1.00 -0.55 8.47 7.11 1abzA8 GLN 37 HA -0.01 -0.05 0.29 -0.75 4.36 3.84 1abzA8 GLN 37 HB2 -0.01 0.12 0.04 -0.04 2.15 2.26 1abzA8 GLN 37 HB3 -0.01 -0.09 0.01 -0.04 2.02 1.89 1abzA8 GLN 37 HG2 -0.01 0.06 0.10 -0.04 2.40 2.51 1abzA8 GLN 37 HG3 -0.01 0.14 0.18 -0.04 2.39 2.66 1abzA8 GLN 37 HE21 -0.01 -0.00 0.03 -0.04 6.97 6.95 1abzA8 GLN 37 HE22 -0.00 -0.06 0.02 -0.04 7.69 7.61 1abzA8 LYS 38 H -0.01 0.49 -0.53 -0.55 8.42 7.81 1abzA8 LYS 38 HA 0.01 0.09 0.28 -0.75 4.32 3.94 1abzA8 LYS 38 HB2 0.01 -0.06 0.06 -0.04 1.87 1.84 1abzA8 LYS 38 HB3 0.01 0.16 -0.21 -0.04 1.79 1.71 1abzA8 LYS 38 HG2 -0.00 0.05 -0.06 -0.04 1.46 1.40 1abzA8 LYS 38 HG3 0.00 -0.04 -0.01 -0.04 1.46 1.38 1abzA8 LYS 38 HD2 0.00 -0.02 -0.05 -0.04 1.69 1.58 1abzA8 LYS 38 HD3 0.00 -0.02 -0.06 -0.04 1.68 1.57 1abzA8 LYS 38 HE2 0.00 0.02 -0.13 -0.04 2.99 2.84 1abzA8 LYS 38 HE3 -0.00 -0.12 -0.45 -0.04 2.99 2.37