============================================================================= 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 -13.787 3.565 -0.797 -99.200 -91.000 TRP6 2 1.020 -12.350 5.052 0.414 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1abzA19 ASP 1 H 0.01 0.00 0.07 -0.55 8.40 7.93 1abzA19 ASP 1 HA -0.02 0.01 0.22 -0.75 4.63 4.09 1abzA19 ASP 1 HB2 0.11 0.02 0.10 -0.04 2.71 2.90 1abzA19 ASP 1 HB3 0.09 0.01 -0.05 -0.04 2.70 2.71 1abzA19 TRP 2 H 0.43 0.25 0.11 -0.55 7.97 8.21 1abzA19 TRP 2 HA 0.00 0.09 0.38 -0.75 4.62 4.33 1abzA19 TRP 2 HB2 0.00 0.05 0.07 -0.04 3.23 3.31 1abzA19 TRP 2 HB3 0.00 0.06 0.15 -0.04 3.23 3.39 1abzA19 TRP 2 HD1 0.00 0.01 0.11 -0.04 7.22 7.30 1abzA19 TRP 2 HE1 0.00 0.11 0.01 -0.04 10.20 10.27 1abzA19 TRP 2 HE3 0.00 -0.03 -0.15 -0.04 7.59 7.37 1abzA19 TRP 2 HZ2 0.00 0.07 -0.03 -0.04 7.44 7.44 1abzA19 TRP 2 HZ3 0.00 0.02 -0.04 -0.04 7.13 7.07 1abzA19 TRP 2 HH2 0.00 0.05 -0.03 -0.04 7.19 7.17 1abzA19 LEU 3 H -1.47 0.02 -0.39 -0.55 8.37 5.99 1abzA19 LEU 3 HA -1.51 0.07 0.30 -0.75 4.35 2.46 1abzA19 LEU 3 HB2 -0.68 -0.04 0.01 -0.04 1.64 0.88 1abzA19 LEU 3 HB3 -0.53 0.05 -0.14 -0.04 1.64 0.98 1abzA19 LEU 3 HG -2.46 -0.03 -0.02 -0.04 1.64 -0.91 1abzA19 LEU 3 HD13 -0.15 0.00 -0.02 -0.04 0.93 0.72 1abzA19 LEU 3 HD23 -0.31 0.03 -0.09 -0.04 0.89 0.49 1abzA19 LYS 4 H -0.29 0.29 -0.28 -0.55 8.42 7.58 1abzA19 LYS 4 HA -0.14 -0.02 0.33 -0.75 4.32 3.74 1abzA19 LYS 4 HB2 -0.09 0.29 0.16 -0.04 1.87 2.19 1abzA19 LYS 4 HB3 -0.06 -0.00 -0.04 -0.04 1.79 1.65 1abzA19 LYS 4 HG2 -0.06 -0.01 0.05 -0.04 1.46 1.40 1abzA19 LYS 4 HG3 -0.10 -0.04 0.05 -0.04 1.46 1.33 1abzA19 LYS 4 HD2 -0.05 0.00 0.03 -0.04 1.69 1.63 1abzA19 LYS 4 HD3 -0.06 0.02 0.08 -0.04 1.68 1.68 1abzA19 LYS 4 HE2 -0.03 0.01 0.01 -0.04 2.99 2.94 1abzA19 LYS 4 HE3 -0.03 -0.01 0.01 -0.04 2.99 2.92 1abzA19 ALA 5 H -0.11 0.35 -0.44 -0.55 8.40 7.66 1abzA19 ALA 5 HA -0.02 0.04 0.51 -0.75 4.34 4.11 1abzA19 ALA 5 HB3 0.04 0.03 0.12 -0.04 1.41 1.56 1abzA19 ARG 6 H -0.12 0.36 0.06 -0.55 8.46 8.20 1abzA19 ARG 6 HA -0.00 0.05 0.50 -0.75 4.34 4.13 1abzA19 ARG 6 HB2 0.03 -0.01 0.15 -0.04 1.90 2.03 1abzA19 ARG 6 HB3 0.13 -0.01 0.09 -0.04 1.80 1.96 1abzA19 ARG 6 HG2 -0.77 -0.06 -0.04 -0.04 1.67 0.77 1abzA19 ARG 6 HG3 -0.50 0.24 0.14 -0.04 1.67 1.51 1abzA19 ARG 6 HD2 -0.46 -0.04 -0.10 -0.04 3.22 2.58 1abzA19 ARG 6 HD3 -0.18 0.01 -0.41 -0.04 3.22 2.59 1abzA19 VAL 7 H -0.13 0.28 -0.93 -0.55 8.24 6.91 1abzA19 VAL 7 HA -0.11 0.10 0.63 -0.75 4.13 3.99 1abzA19 VAL 7 HB -0.12 0.12 0.19 -0.04 2.12 2.27 1abzA19 VAL 7 HG13 -0.08 -0.02 -0.11 -0.04 0.97 0.72 1abzA19 VAL 7 HG23 -0.22 -0.07 -0.40 -0.04 0.95 0.22 1abzA19 GLU 8 H -0.06 0.41 0.12 -0.55 8.60 8.52 1abzA19 GLU 8 HA -0.03 0.00 0.35 -0.75 4.29 3.85 1abzA19 GLU 8 HB2 -0.03 0.05 0.18 -0.04 2.09 2.25 1abzA19 GLU 8 HB3 -0.02 0.06 0.10 -0.04 1.99 2.08 1abzA19 GLU 8 HG2 -0.02 0.02 -0.01 -0.04 2.34 2.30 1abzA19 GLU 8 HG3 -0.02 -0.03 -0.02 -0.04 2.34 2.23 1abzA19 GLN 9 H -0.03 0.25 -0.48 -0.55 8.47 7.66 1abzA19 GLN 9 HA -0.01 0.03 0.39 -0.75 4.36 4.01 1abzA19 GLN 9 HB2 -0.01 0.14 0.09 -0.04 2.15 2.33 1abzA19 GLN 9 HB3 0.00 0.05 -0.06 -0.04 2.02 1.97 1abzA19 GLN 9 HG2 0.00 -0.02 0.02 -0.04 2.40 2.36 1abzA19 GLN 9 HG3 0.00 -0.01 0.02 -0.04 2.39 2.36 1abzA19 GLN 9 HE21 0.01 -0.01 -0.01 -0.04 6.97 6.92 1abzA19 GLN 9 HE22 0.02 -0.00 -0.02 -0.04 7.69 7.65 1abzA19 GLU 10 H -0.03 0.31 -0.29 -0.55 8.60 8.04 1abzA19 GLU 10 HA -0.01 -0.01 0.38 -0.75 4.29 3.90 1abzA19 GLU 10 HB2 -0.04 0.34 0.33 -0.04 2.09 2.68 1abzA19 GLU 10 HB3 -0.03 -0.04 0.08 -0.04 1.99 1.95 1abzA19 GLU 10 HG2 -0.00 -0.05 0.09 -0.04 2.34 2.34 1abzA19 GLU 10 HG3 -0.01 0.02 0.06 -0.04 2.34 2.37 1abzA19 LEU 11 H -0.03 0.55 -0.21 -0.55 8.37 8.14 1abzA19 LEU 11 HA -0.02 -0.01 0.37 -0.75 4.35 3.94 1abzA19 LEU 11 HB2 -0.02 0.17 0.09 -0.04 1.64 1.84 1abzA19 LEU 11 HB3 -0.02 -0.08 0.01 -0.04 1.64 1.51 1abzA19 LEU 11 HG -0.03 0.08 -0.02 -0.04 1.64 1.63 1abzA19 LEU 11 HD13 -0.03 -0.02 -0.09 -0.04 0.93 0.75 1abzA19 LEU 11 HD23 -0.02 -0.01 -0.03 -0.04 0.89 0.79 1abzA19 GLN 12 H -0.01 0.48 -0.33 -0.55 8.47 8.06 1abzA19 GLN 12 HA -0.01 -0.05 0.38 -0.75 4.36 3.93 1abzA19 GLN 12 HB2 -0.01 0.05 0.18 -0.04 2.15 2.33 1abzA19 GLN 12 HB3 -0.00 0.11 0.11 -0.04 2.02 2.20 1abzA19 GLN 12 HG2 -0.00 -0.06 0.09 -0.04 2.40 2.38 1abzA19 GLN 12 HG3 -0.00 -0.02 0.02 -0.04 2.39 2.35 1abzA19 GLN 12 HE21 -0.00 -0.02 -0.02 -0.04 6.97 6.89 1abzA19 GLN 12 HE22 0.00 0.01 -0.04 -0.04 7.69 7.62 1abzA19 ALA 13 H -0.00 0.49 -0.25 -0.55 8.40 8.09 1abzA19 ALA 13 HA -0.00 0.04 0.48 -0.75 4.34 4.10 1abzA19 ALA 13 HB3 0.00 0.02 0.08 -0.04 1.41 1.47 1abzA19 LEU 14 H -0.01 0.40 -0.24 -0.55 8.37 7.98 1abzA19 LEU 14 HA -0.00 0.07 0.41 -0.75 4.35 4.07 1abzA19 LEU 14 HB2 -0.01 0.15 0.18 -0.04 1.64 1.91 1abzA19 LEU 14 HB3 -0.01 -0.09 0.03 -0.04 1.64 1.53 1abzA19 LEU 14 HG -0.01 0.18 0.01 -0.04 1.64 1.79 1abzA19 LEU 14 HD13 -0.01 -0.02 -0.06 -0.04 0.93 0.80 1abzA19 LEU 14 HD23 -0.00 -0.01 -0.03 -0.04 0.89 0.81 1abzA19 GLU 15 H -0.00 0.49 -0.23 -0.55 8.60 8.31 1abzA19 GLU 15 HA -0.00 0.00 0.71 -0.75 4.29 4.24 1abzA19 GLU 15 HB2 -0.00 0.16 0.09 -0.04 2.09 2.29 1abzA19 GLU 15 HB3 -0.00 -0.03 0.11 -0.04 1.99 2.02 1abzA19 GLU 15 HG2 -0.01 -0.17 0.06 -0.04 2.34 2.18 1abzA19 GLU 15 HG3 -0.01 -0.02 -0.06 -0.04 2.34 2.21 1abzA19 ALA 16 H -0.00 0.23 -0.48 -0.55 8.40 7.60 1abzA19 ALA 16 HA -0.00 0.02 0.47 -0.75 4.34 4.08 1abzA19 ALA 16 HB3 0.00 0.05 0.13 -0.04 1.41 1.55 1abzA19 ARG 17 H -0.00 0.12 -0.69 -0.55 8.46 7.33 1abzA19 ARG 17 HA -0.00 0.09 0.41 -0.75 4.34 4.08 1abzA19 ARG 17 HB2 0.00 -0.05 0.18 -0.04 1.90 1.98 1abzA19 ARG 17 HB3 0.00 0.12 0.03 -0.04 1.80 1.90 1abzA19 ARG 17 HG2 0.00 0.09 -0.11 -0.04 1.67 1.61 1abzA19 ARG 17 HG3 0.00 -0.05 -0.02 -0.04 1.67 1.56 1abzA19 ARG 17 HD2 0.00 0.13 -0.61 -0.04 3.22 2.69 1abzA19 ARG 17 HD3 0.00 0.10 -0.08 -0.04 3.22 3.20 1abzA19 GLY 18 H -0.00 0.13 0.01 -0.55 8.43 8.02 1abzA19 GLY 18 HA2 -0.00 0.23 0.85 -0.51 4.01 4.58 1abzA19 GLY 18 HA3 -0.00 -0.01 0.39 -0.51 4.01 3.87 1abzA19 THR 19 H -0.00 0.17 0.12 -0.55 8.28 8.02 1abzA19 THR 19 HA -0.00 0.25 0.86 -0.75 4.39 4.75 1abzA19 THR 19 HB -0.00 0.01 0.18 -0.04 4.32 4.47 1abzA19 THR 19 HG23 -0.00 0.03 -0.01 -0.04 1.22 1.20 1abzA19 ASP 20 H -0.00 0.00 -0.23 -0.55 8.40 7.63 1abzA19 ASP 20 HA -0.00 0.15 0.39 -0.75 4.63 4.42 1abzA19 ASP 20 HB2 -0.00 -0.07 -0.36 -0.04 2.71 2.24 1abzA19 ASP 20 HB3 -0.00 -0.08 0.21 -0.04 2.70 2.78 1abzA19 SER 21 H -0.00 0.17 0.00 -0.55 8.46 8.08 1abzA19 SER 21 HA -0.00 0.04 0.56 -0.75 4.49 4.33 1abzA19 SER 21 HB2 -0.00 -0.10 0.20 -0.04 3.95 4.00 1abzA19 SER 21 HB3 -0.00 0.06 0.15 -0.04 3.93 4.10 1abzA19 ASN 22 H -0.00 0.17 0.14 -0.55 8.53 8.29 1abzA19 ASN 22 HA -0.00 0.01 0.34 -0.75 4.76 4.35 1abzA19 ASN 22 HB2 -0.00 0.24 -0.01 -0.04 2.88 3.07 1abzA19 ASN 22 HB3 -0.00 0.01 0.17 -0.04 2.79 2.93 1abzA19 ASN 22 HD21 -0.00 0.02 0.01 -0.04 7.03 7.01 1abzA19 ASN 22 HD22 -0.00 0.04 -0.02 -0.04 7.74 7.71 1abzA19 ALA 23 H -0.00 -0.17 -0.60 -0.55 8.40 7.08 1abzA19 ALA 23 HA -0.00 0.20 0.82 -0.75 4.34 4.60 1abzA19 ALA 23 HB3 -0.00 0.08 -0.06 -0.04 1.41 1.38 1abzA19 GLU 24 H -0.00 0.20 0.11 -0.55 8.60 8.36 1abzA19 GLU 24 HA -0.01 0.14 0.54 -0.75 4.29 4.21 1abzA19 GLU 24 HB2 -0.01 -0.00 0.08 -0.04 2.09 2.12 1abzA19 GLU 24 HB3 -0.01 0.02 0.15 -0.04 1.99 2.12 1abzA19 GLU 24 HG2 -0.00 -0.03 -0.05 -0.04 2.34 2.21 1abzA19 GLU 24 HG3 -0.00 0.09 0.04 -0.04 2.34 2.43 1abzA19 LEU 25 H -0.01 0.05 -0.81 -0.55 8.37 7.06 1abzA19 LEU 25 HA -0.01 0.16 0.43 -0.75 4.35 4.18 1abzA19 LEU 25 HB2 -0.01 -0.02 0.03 -0.04 1.64 1.60 1abzA19 LEU 25 HB3 -0.01 0.10 -0.03 -0.04 1.64 1.67 1abzA19 LEU 25 HG -0.01 -0.07 -0.05 -0.04 1.64 1.48 1abzA19 LEU 25 HD13 -0.01 -0.01 0.00 -0.04 0.93 0.88 1abzA19 LEU 25 HD23 -0.01 0.04 -0.02 -0.04 0.89 0.86 1abzA19 ARG 26 H -0.01 0.18 -0.02 -0.55 8.46 8.06 1abzA19 ARG 26 HA -0.01 0.09 0.38 -0.75 4.34 4.05 1abzA19 ARG 26 HB2 -0.01 0.01 0.12 -0.04 1.90 1.98 1abzA19 ARG 26 HB3 -0.01 0.07 -0.05 -0.04 1.80 1.77 1abzA19 ARG 26 HG2 -0.01 0.04 0.00 -0.04 1.67 1.67 1abzA19 ARG 26 HG3 -0.01 -0.01 0.08 -0.04 1.67 1.69 1abzA19 ARG 26 HD2 -0.01 0.03 0.02 -0.04 3.22 3.22 1abzA19 ARG 26 HD3 -0.01 0.03 0.01 -0.04 3.22 3.21 1abzA19 ALA 27 H -0.01 0.15 -0.34 -0.55 8.40 7.66 1abzA19 ALA 27 HA -0.01 0.08 0.38 -0.75 4.34 4.04 1abzA19 ALA 27 HB3 -0.01 0.06 0.04 -0.04 1.41 1.46 1abzA19 MET 28 H -0.01 0.31 -0.55 -0.55 8.47 7.67 1abzA19 MET 28 HA -0.01 0.01 0.44 -0.75 4.52 4.21 1abzA19 MET 28 HB2 -0.01 0.08 0.21 -0.04 2.15 2.40 1abzA19 MET 28 HB3 -0.01 0.10 0.17 -0.04 2.03 2.25 1abzA19 MET 28 HG2 -0.02 -0.03 -0.04 -0.04 2.63 2.49 1abzA19 MET 28 HG3 -0.02 -0.09 0.13 -0.04 2.56 2.55 1abzA19 MET 28 HE3 -0.01 0.01 -0.01 -0.04 2.10 2.04 1abzA19 GLU 29 H -0.01 0.35 -0.63 -0.55 8.60 7.76 1abzA19 GLU 29 HA -0.02 -0.00 0.44 -0.75 4.29 3.96 1abzA19 GLU 29 HB2 -0.01 -0.01 0.16 -0.04 2.09 2.19 1abzA19 GLU 29 HB3 -0.01 0.12 0.12 -0.04 1.99 2.18 1abzA19 GLU 29 HG2 -0.01 0.00 0.01 -0.04 2.34 2.29 1abzA19 GLU 29 HG3 -0.02 -0.05 0.02 -0.04 2.34 2.25 1abzA19 ALA 30 H -0.01 0.39 -0.22 -0.55 8.40 8.01 1abzA19 ALA 30 HA -0.01 0.04 0.42 -0.75 4.34 4.03 1abzA19 ALA 30 HB3 -0.01 0.05 0.07 -0.04 1.41 1.48 1abzA19 LYS 31 H -0.01 0.25 -0.42 -0.55 8.42 7.68 1abzA19 LYS 31 HA -0.01 0.10 0.55 -0.75 4.32 4.20 1abzA19 LYS 31 HB2 -0.01 0.07 0.11 -0.04 1.87 2.00 1abzA19 LYS 31 HB3 -0.02 -0.02 0.00 -0.04 1.79 1.72 1abzA19 LYS 31 HG2 -0.01 0.00 0.01 -0.04 1.46 1.42 1abzA19 LYS 31 HG3 -0.01 0.00 -0.06 -0.04 1.46 1.35 1abzA19 LYS 31 HD2 -0.01 0.02 -0.03 -0.04 1.69 1.62 1abzA19 LYS 31 HD3 -0.01 0.00 -0.00 -0.04 1.68 1.63 1abzA19 LYS 31 HE2 -0.01 -0.00 -0.02 -0.04 2.99 2.92 1abzA19 LYS 31 HE3 -0.01 0.00 -0.02 -0.04 2.99 2.92 1abzA19 LEU 32 H -0.02 0.33 -0.41 -0.55 8.37 7.73 1abzA19 LEU 32 HA -0.04 0.03 0.39 -0.75 4.35 3.97 1abzA19 LEU 32 HB2 -0.03 0.11 0.25 -0.04 1.64 1.93 1abzA19 LEU 32 HB3 -0.03 -0.06 0.17 -0.04 1.64 1.68 1abzA19 LEU 32 HG -0.05 -0.05 0.03 -0.04 1.64 1.53 1abzA19 LEU 32 HD13 -0.04 -0.00 -0.02 -0.04 0.93 0.83 1abzA19 LEU 32 HD23 -0.05 -0.01 -0.04 -0.04 0.89 0.76 1abzA19 LYS 33 H -0.03 0.32 -0.05 -0.55 8.42 8.11 1abzA19 LYS 33 HA -0.03 -0.00 0.39 -0.75 4.32 3.92 1abzA19 LYS 33 HB2 -0.02 0.10 -0.01 -0.04 1.87 1.90 1abzA19 LYS 33 HB3 -0.02 -0.00 0.10 -0.04 1.79 1.83 1abzA19 LYS 33 HG2 -0.02 -0.00 0.04 -0.04 1.46 1.44 1abzA19 LYS 33 HG3 -0.03 -0.09 0.07 -0.04 1.46 1.37 1abzA19 LYS 33 HD2 -0.02 0.07 0.04 -0.04 1.69 1.74 1abzA19 LYS 33 HD3 -0.01 -0.01 0.02 -0.04 1.68 1.63 1abzA19 LYS 33 HE2 -0.02 -0.05 0.03 -0.04 2.99 2.90 1abzA19 LYS 33 HE3 -0.02 0.08 0.12 -0.04 2.99 3.13 1abzA19 ALA 34 H -0.02 0.13 -1.18 -0.55 8.40 6.78 1abzA19 ALA 34 HA -0.01 0.06 0.51 -0.75 4.34 4.15 1abzA19 ALA 34 HB3 -0.01 0.06 0.12 -0.04 1.41 1.54 1abzA19 GLU 35 H -0.03 0.53 -0.07 -0.55 8.60 8.48 1abzA19 GLU 35 HA -0.02 0.11 0.67 -0.75 4.29 4.30 1abzA19 GLU 35 HB2 -0.04 0.10 0.13 -0.04 2.09 2.25 1abzA19 GLU 35 HB3 -0.06 -0.03 -0.00 -0.04 1.99 1.86 1abzA19 GLU 35 HG2 -0.04 -0.03 -0.03 -0.04 2.34 2.20 1abzA19 GLU 35 HG3 -0.02 0.01 0.06 -0.04 2.34 2.35 1abzA19 ILE 36 H -0.05 0.34 -0.01 -0.55 8.25 7.98 1abzA19 ILE 36 HA -0.07 -0.04 0.25 -0.75 4.18 3.56 1abzA19 ILE 36 HB -0.05 -0.03 0.01 -0.04 1.89 1.78 1abzA19 ILE 36 HG12 -0.03 -0.05 0.09 -0.04 1.49 1.45 1abzA19 ILE 36 HG13 -0.02 0.09 -0.14 -0.04 1.21 1.09 1abzA19 ILE 36 HG23 -0.08 -0.02 -0.02 -0.04 0.93 0.77 1abzA19 ILE 36 HD13 -0.03 -0.02 0.02 -0.04 0.88 0.81 1abzA19 GLN 37 H -0.02 0.15 -0.78 -0.55 8.47 7.28 1abzA19 GLN 37 HA -0.00 -0.02 0.31 -0.75 4.36 3.89 1abzA19 GLN 37 HB2 -0.01 0.02 0.06 -0.04 2.15 2.19 1abzA19 GLN 37 HB3 -0.00 0.08 0.06 -0.04 2.02 2.11 1abzA19 GLN 37 HG2 0.01 0.00 -0.22 -0.04 2.40 2.14 1abzA19 GLN 37 HG3 0.00 -0.04 -0.04 -0.04 2.39 2.27 1abzA19 GLN 37 HE21 -0.00 0.01 0.02 -0.04 6.97 6.96 1abzA19 GLN 37 HE22 -0.00 -0.03 0.01 -0.04 7.69 7.63 1abzA19 LYS 38 H 0.00 0.19 -0.13 -0.55 8.42 7.93 1abzA19 LYS 38 HA 0.02 0.11 0.45 -0.75 4.32 4.15 1abzA19 LYS 38 HB2 0.01 0.04 0.11 -0.04 1.87 1.99 1abzA19 LYS 38 HB3 0.02 -0.02 0.07 -0.04 1.79 1.82 1abzA19 LYS 38 HG2 0.01 -0.02 -0.05 -0.04 1.46 1.36 1abzA19 LYS 38 HG3 0.01 -0.02 0.02 -0.04 1.46 1.42 1abzA19 LYS 38 HD2 0.02 -0.00 0.05 -0.04 1.69 1.72 1abzA19 LYS 38 HD3 0.02 0.05 -0.01 -0.04 1.68 1.70 1abzA19 LYS 38 HE2 0.01 -0.01 0.01 -0.04 2.99 2.96 1abzA19 LYS 38 HE3 0.02 -0.02 0.01 -0.04 2.99 2.96