============================================================================= 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 -13.881 5.263 -2.085 -99.200 -91.000 TRP6 2 1.020 -12.607 6.654 -0.606 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1abzA12 ASP 1 H 0.15 0.00 0.12 -0.55 8.40 8.12 1abzA12 ASP 1 HA -0.03 0.02 0.19 -0.75 4.63 4.06 1abzA12 ASP 1 HB2 0.06 0.05 0.06 -0.04 2.71 2.83 1abzA12 ASP 1 HB3 0.08 0.00 -0.07 -0.04 2.70 2.67 1abzA12 TRP 2 H 0.44 0.23 0.12 -0.55 7.97 8.21 1abzA12 TRP 2 HA 0.00 0.10 0.45 -0.75 4.62 4.41 1abzA12 TRP 2 HB2 0.00 0.05 0.07 -0.04 3.23 3.31 1abzA12 TRP 2 HB3 0.00 0.05 0.15 -0.04 3.23 3.38 1abzA12 TRP 2 HD1 0.00 0.01 0.13 -0.04 7.22 7.32 1abzA12 TRP 2 HE1 0.00 0.09 0.03 -0.04 10.20 10.28 1abzA12 TRP 2 HE3 0.00 -0.03 -0.16 -0.04 7.59 7.36 1abzA12 TRP 2 HZ2 0.00 0.06 -0.01 -0.04 7.44 7.46 1abzA12 TRP 2 HZ3 0.00 0.03 -0.05 -0.04 7.13 7.07 1abzA12 TRP 2 HH2 0.00 0.05 -0.02 -0.04 7.19 7.18 1abzA12 LEU 3 H -1.59 0.17 -0.18 -0.55 8.37 6.22 1abzA12 LEU 3 HA -1.43 0.06 0.34 -0.75 4.35 2.56 1abzA12 LEU 3 HB2 -0.93 0.00 0.06 -0.04 1.64 0.73 1abzA12 LEU 3 HB3 -0.54 0.07 -0.09 -0.04 1.64 1.05 1abzA12 LEU 3 HG -1.94 -0.04 0.02 -0.04 1.64 -0.36 1abzA12 LEU 3 HD13 -0.20 0.02 0.01 -0.04 0.93 0.72 1abzA12 LEU 3 HD23 -0.32 0.03 -0.02 -0.04 0.89 0.53 1abzA12 LYS 4 H -0.29 0.33 -0.70 -0.55 8.42 7.21 1abzA12 LYS 4 HA -0.15 0.08 0.45 -0.75 4.32 3.94 1abzA12 LYS 4 HB2 -0.06 0.08 0.07 -0.04 1.87 1.91 1abzA12 LYS 4 HB3 -0.07 -0.01 0.07 -0.04 1.79 1.74 1abzA12 LYS 4 HG2 -0.16 -0.12 -0.04 -0.04 1.46 1.10 1abzA12 LYS 4 HG3 -0.08 0.10 0.14 -0.04 1.46 1.58 1abzA12 LYS 4 HD2 -0.04 -0.01 0.02 -0.04 1.69 1.62 1abzA12 LYS 4 HD3 -0.05 0.00 0.02 -0.04 1.68 1.61 1abzA12 LYS 4 HE2 -0.10 -0.03 -0.05 -0.04 2.99 2.77 1abzA12 LYS 4 HE3 -0.05 0.02 -0.02 -0.04 2.99 2.90 1abzA12 ALA 5 H -0.09 0.38 -0.09 -0.55 8.40 8.05 1abzA12 ALA 5 HA -0.02 0.11 0.65 -0.75 4.34 4.31 1abzA12 ALA 5 HB3 0.04 0.03 0.11 -0.04 1.41 1.54 1abzA12 ARG 6 H -0.13 0.41 -0.07 -0.55 8.46 8.11 1abzA12 ARG 6 HA 0.02 0.12 0.68 -0.75 4.34 4.40 1abzA12 ARG 6 HB2 0.14 0.01 0.10 -0.04 1.90 2.10 1abzA12 ARG 6 HB3 0.19 0.01 0.02 -0.04 1.80 1.99 1abzA12 ARG 6 HG2 -1.09 -0.07 -0.08 -0.04 1.67 0.38 1abzA12 ARG 6 HG3 -0.43 0.17 -0.09 -0.04 1.67 1.27 1abzA12 ARG 6 HD2 0.06 -0.02 -0.02 -0.04 3.22 3.20 1abzA12 ARG 6 HD3 -0.05 0.00 -0.06 -0.04 3.22 3.08 1abzA12 VAL 7 H -0.15 0.27 -0.38 -0.55 8.24 7.42 1abzA12 VAL 7 HA -0.10 0.11 0.70 -0.75 4.13 4.10 1abzA12 VAL 7 HB -0.21 0.16 0.13 -0.04 2.12 2.16 1abzA12 VAL 7 HG13 -0.11 0.00 0.02 -0.04 0.97 0.84 1abzA12 VAL 7 HG23 -0.09 -0.02 0.01 -0.04 0.95 0.81 1abzA12 GLU 8 H -0.06 0.28 -0.16 -0.55 8.60 8.10 1abzA12 GLU 8 HA -0.03 0.07 0.41 -0.75 4.29 3.98 1abzA12 GLU 8 HB2 -0.03 0.17 0.18 -0.04 2.09 2.37 1abzA12 GLU 8 HB3 -0.02 0.01 -0.07 -0.04 1.99 1.87 1abzA12 GLU 8 HG2 -0.02 -0.01 0.00 -0.04 2.34 2.27 1abzA12 GLU 8 HG3 -0.03 -0.03 0.03 -0.04 2.34 2.28 1abzA12 GLN 9 H -0.02 0.23 -0.32 -0.55 8.47 7.82 1abzA12 GLN 9 HA -0.00 0.04 0.35 -0.75 4.36 4.00 1abzA12 GLN 9 HB2 0.00 0.12 0.12 -0.04 2.15 2.36 1abzA12 GLN 9 HB3 0.01 0.04 -0.04 -0.04 2.02 1.99 1abzA12 GLN 9 HG2 0.01 -0.03 0.05 -0.04 2.40 2.39 1abzA12 GLN 9 HG3 0.01 0.01 0.05 -0.04 2.39 2.41 1abzA12 GLN 9 HE21 0.02 -0.01 0.01 -0.04 6.97 6.95 1abzA12 GLN 9 HE22 0.02 -0.00 0.00 -0.04 7.69 7.67 1abzA12 GLU 10 H -0.02 0.24 -0.39 -0.55 8.60 7.89 1abzA12 GLU 10 HA -0.00 0.05 0.44 -0.75 4.29 4.02 1abzA12 GLU 10 HB2 -0.02 0.12 0.16 -0.04 2.09 2.31 1abzA12 GLU 10 HB3 -0.01 0.01 -0.03 -0.04 1.99 1.91 1abzA12 GLU 10 HG2 0.01 -0.04 0.03 -0.04 2.34 2.29 1abzA12 GLU 10 HG3 0.00 0.05 0.06 -0.04 2.34 2.41 1abzA12 LEU 11 H -0.02 0.51 -0.15 -0.55 8.37 8.16 1abzA12 LEU 11 HA -0.01 0.01 0.40 -0.75 4.35 4.00 1abzA12 LEU 11 HB2 -0.02 0.08 0.11 -0.04 1.64 1.76 1abzA12 LEU 11 HB3 -0.02 -0.07 0.10 -0.04 1.64 1.61 1abzA12 LEU 11 HG -0.03 -0.03 0.04 -0.04 1.64 1.58 1abzA12 LEU 11 HD13 -0.04 0.02 -0.07 -0.04 0.93 0.80 1abzA12 LEU 11 HD23 -0.02 -0.02 0.00 -0.04 0.89 0.82 1abzA12 GLN 12 H -0.01 0.29 -0.92 -0.55 8.47 7.28 1abzA12 GLN 12 HA -0.01 0.01 0.50 -0.75 4.36 4.11 1abzA12 GLN 12 HB2 -0.01 0.17 0.17 -0.04 2.15 2.44 1abzA12 GLN 12 HB3 -0.00 0.01 0.14 -0.04 2.02 2.13 1abzA12 GLN 12 HG2 -0.00 -0.03 -0.06 -0.04 2.40 2.27 1abzA12 GLN 12 HG3 -0.01 -0.04 0.03 -0.04 2.39 2.33 1abzA12 GLN 12 HE21 -0.00 -0.02 -0.03 -0.04 6.97 6.87 1abzA12 GLN 12 HE22 -0.00 -0.01 -0.04 -0.04 7.69 7.60 1abzA12 ALA 13 H -0.00 0.42 0.05 -0.55 8.40 8.31 1abzA12 ALA 13 HA -0.00 0.01 0.39 -0.75 4.34 3.99 1abzA12 ALA 13 HB3 0.00 0.04 0.10 -0.04 1.41 1.50 1abzA12 LEU 14 H -0.01 0.19 -0.81 -0.55 8.37 7.20 1abzA12 LEU 14 HA -0.00 0.11 0.45 -0.75 4.35 4.15 1abzA12 LEU 14 HB2 -0.01 0.05 0.08 -0.04 1.64 1.72 1abzA12 LEU 14 HB3 -0.01 -0.01 -0.08 -0.04 1.64 1.50 1abzA12 LEU 14 HG -0.00 -0.00 0.01 -0.04 1.64 1.60 1abzA12 LEU 14 HD13 -0.00 -0.01 -0.08 -0.04 0.93 0.80 1abzA12 LEU 14 HD23 -0.01 -0.01 -0.03 -0.04 0.89 0.80 1abzA12 GLU 15 H -0.01 0.45 -0.07 -0.55 8.60 8.42 1abzA12 GLU 15 HA -0.01 0.01 0.49 -0.75 4.29 4.02 1abzA12 GLU 15 HB2 -0.01 0.15 0.14 -0.04 2.09 2.33 1abzA12 GLU 15 HB3 -0.01 -0.14 0.09 -0.04 1.99 1.89 1abzA12 GLU 15 HG2 -0.01 0.11 0.05 -0.04 2.34 2.45 1abzA12 GLU 15 HG3 -0.01 -0.03 0.01 -0.04 2.34 2.28 1abzA12 ALA 16 H -0.00 0.31 -0.45 -0.55 8.40 7.71 1abzA12 ALA 16 HA -0.00 0.03 0.53 -0.75 4.34 4.14 1abzA12 ALA 16 HB3 -0.00 0.05 0.05 -0.04 1.41 1.46 1abzA12 ARG 17 H -0.00 0.39 -0.20 -0.55 8.46 8.09 1abzA12 ARG 17 HA -0.00 0.16 0.77 -0.75 4.34 4.51 1abzA12 ARG 17 HB2 -0.00 -0.05 0.09 -0.04 1.90 1.90 1abzA12 ARG 17 HB3 -0.00 0.04 0.22 -0.04 1.80 2.02 1abzA12 ARG 17 HG2 -0.00 0.03 0.08 -0.04 1.67 1.73 1abzA12 ARG 17 HG3 -0.00 -0.03 0.05 -0.04 1.67 1.66 1abzA12 ARG 17 HD2 -0.00 0.01 0.07 -0.04 3.22 3.26 1abzA12 ARG 17 HD3 -0.00 -0.02 0.06 -0.04 3.22 3.21 1abzA12 GLY 18 H -0.00 0.26 -0.65 -0.55 8.43 7.49 1abzA12 GLY 18 HA2 -0.00 0.22 0.83 -0.51 4.01 4.54 1abzA12 GLY 18 HA3 -0.00 -0.05 0.25 -0.51 4.01 3.70 1abzA12 THR 19 H -0.00 0.15 0.09 -0.55 8.28 7.97 1abzA12 THR 19 HA -0.00 0.25 0.87 -0.75 4.39 4.76 1abzA12 THR 19 HB -0.00 0.05 -0.05 -0.04 4.32 4.28 1abzA12 THR 19 HG23 -0.00 0.00 -0.04 -0.04 1.22 1.14 1abzA12 ASP 20 H -0.00 0.04 -0.15 -0.55 8.40 7.74 1abzA12 ASP 20 HA -0.00 0.16 0.48 -0.75 4.63 4.51 1abzA12 ASP 20 HB2 -0.00 0.09 -0.30 -0.04 2.71 2.45 1abzA12 ASP 20 HB3 -0.00 -0.08 0.11 -0.04 2.70 2.68 1abzA12 SER 21 H -0.00 0.16 -0.02 -0.55 8.46 8.06 1abzA12 SER 21 HA -0.00 0.01 0.47 -0.75 4.49 4.21 1abzA12 SER 21 HB2 -0.00 0.06 0.06 -0.04 3.95 4.03 1abzA12 SER 21 HB3 -0.00 -0.13 0.21 -0.04 3.93 3.96 1abzA12 ASN 22 H -0.00 0.18 0.15 -0.55 8.53 8.30 1abzA12 ASN 22 HA -0.00 -0.00 0.34 -0.75 4.76 4.34 1abzA12 ASN 22 HB2 -0.00 -0.05 -0.30 -0.04 2.88 2.49 1abzA12 ASN 22 HB3 -0.00 0.14 0.09 -0.04 2.79 2.98 1abzA12 ASN 22 HD21 -0.00 0.03 0.13 -0.04 7.03 7.15 1abzA12 ASN 22 HD22 -0.00 -0.00 0.06 -0.04 7.74 7.75 1abzA12 ALA 23 H -0.00 -0.17 -0.59 -0.55 8.40 7.10 1abzA12 ALA 23 HA -0.00 0.19 0.87 -0.75 4.34 4.64 1abzA12 ALA 23 HB3 -0.00 0.10 -0.03 -0.04 1.41 1.43 1abzA12 GLU 24 H -0.01 0.16 0.10 -0.55 8.60 8.30 1abzA12 GLU 24 HA -0.01 0.13 0.56 -0.75 4.29 4.23 1abzA12 GLU 24 HB2 -0.01 0.00 0.10 -0.04 2.09 2.15 1abzA12 GLU 24 HB3 -0.01 0.03 0.16 -0.04 1.99 2.13 1abzA12 GLU 24 HG2 -0.01 0.02 -0.03 -0.04 2.34 2.29 1abzA12 GLU 24 HG3 -0.01 0.05 0.00 -0.04 2.34 2.35 1abzA12 LEU 25 H -0.01 0.12 -0.89 -0.55 8.37 7.05 1abzA12 LEU 25 HA -0.01 0.19 0.52 -0.75 4.35 4.30 1abzA12 LEU 25 HB2 -0.01 -0.03 0.04 -0.04 1.64 1.61 1abzA12 LEU 25 HB3 -0.01 0.09 -0.03 -0.04 1.64 1.66 1abzA12 LEU 25 HG -0.01 -0.20 -0.09 -0.04 1.64 1.31 1abzA12 LEU 25 HD13 -0.00 0.04 -0.02 -0.04 0.93 0.90 1abzA12 LEU 25 HD23 -0.01 0.04 -0.01 -0.04 0.89 0.87 1abzA12 ARG 26 H -0.01 0.19 0.01 -0.55 8.46 8.10 1abzA12 ARG 26 HA -0.01 0.10 0.39 -0.75 4.34 4.07 1abzA12 ARG 26 HB2 -0.01 0.04 0.08 -0.04 1.90 1.97 1abzA12 ARG 26 HB3 -0.01 0.04 0.05 -0.04 1.80 1.84 1abzA12 ARG 26 HG2 -0.01 -0.10 0.08 -0.04 1.67 1.61 1abzA12 ARG 26 HG3 -0.01 0.08 0.05 -0.04 1.67 1.75 1abzA12 ARG 26 HD2 -0.01 0.05 0.01 -0.04 3.22 3.24 1abzA12 ARG 26 HD3 -0.01 0.00 0.04 -0.04 3.22 3.22 1abzA12 ALA 27 H -0.01 0.15 -0.33 -0.55 8.40 7.66 1abzA12 ALA 27 HA -0.01 0.06 0.39 -0.75 4.34 4.02 1abzA12 ALA 27 HB3 -0.01 0.05 0.03 -0.04 1.41 1.44 1abzA12 MET 28 H -0.01 0.26 -0.66 -0.55 8.47 7.51 1abzA12 MET 28 HA -0.01 -0.01 0.36 -0.75 4.52 4.11 1abzA12 MET 28 HB2 -0.01 0.38 0.26 -0.04 2.15 2.74 1abzA12 MET 28 HB3 -0.02 0.02 0.01 -0.04 2.03 2.00 1abzA12 MET 28 HG2 -0.02 -0.05 0.06 -0.04 2.63 2.58 1abzA12 MET 28 HG3 -0.02 0.01 0.05 -0.04 2.56 2.56 1abzA12 MET 28 HE3 -0.02 0.01 -0.05 -0.04 2.10 1.99 1abzA12 GLU 29 H -0.01 0.35 -0.51 -0.55 8.60 7.87 1abzA12 GLU 29 HA -0.02 0.04 0.41 -0.75 4.29 3.97 1abzA12 GLU 29 HB2 -0.01 0.30 0.24 -0.04 2.09 2.58 1abzA12 GLU 29 HB3 -0.01 -0.03 -0.01 -0.04 1.99 1.90 1abzA12 GLU 29 HG2 -0.01 -0.02 0.03 -0.04 2.34 2.30 1abzA12 GLU 29 HG3 -0.01 -0.01 0.03 -0.04 2.34 2.30 1abzA12 ALA 30 H -0.01 0.29 -0.08 -0.55 8.40 8.05 1abzA12 ALA 30 HA -0.01 0.06 0.46 -0.75 4.34 4.09 1abzA12 ALA 30 HB3 -0.01 0.03 0.10 -0.04 1.41 1.49 1abzA12 LYS 31 H -0.01 0.44 0.00 -0.55 8.42 8.29 1abzA12 LYS 31 HA -0.01 0.01 0.34 -0.75 4.32 3.90 1abzA12 LYS 31 HB2 -0.01 0.12 0.11 -0.04 1.87 2.05 1abzA12 LYS 31 HB3 -0.02 0.03 -0.07 -0.04 1.79 1.70 1abzA12 LYS 31 HG2 -0.01 -0.02 0.06 -0.04 1.46 1.44 1abzA12 LYS 31 HG3 -0.01 -0.01 0.03 -0.04 1.46 1.43 1abzA12 LYS 31 HD2 -0.01 -0.00 -0.02 -0.04 1.69 1.61 1abzA12 LYS 31 HD3 -0.01 0.01 -0.03 -0.04 1.68 1.61 1abzA12 LYS 31 HE2 -0.01 -0.00 -0.01 -0.04 2.99 2.93 1abzA12 LYS 31 HE3 -0.01 0.00 -0.02 -0.04 2.99 2.93 1abzA12 LEU 32 H -0.02 0.24 -1.02 -0.55 8.37 7.02 1abzA12 LEU 32 HA -0.03 -0.01 0.45 -0.75 4.35 4.00 1abzA12 LEU 32 HB2 -0.03 0.12 0.15 -0.04 1.64 1.84 1abzA12 LEU 32 HB3 -0.03 0.29 0.26 -0.04 1.64 2.13 1abzA12 LEU 32 HG -0.04 -0.03 -0.32 -0.04 1.64 1.22 1abzA12 LEU 32 HD13 -0.06 -0.03 0.04 -0.04 0.93 0.84 1abzA12 LEU 32 HD23 -0.04 -0.01 -0.01 -0.04 0.89 0.79 1abzA12 LYS 33 H -0.02 0.49 0.04 -0.55 8.42 8.37 1abzA12 LYS 33 HA -0.03 0.03 0.51 -0.75 4.32 4.07 1abzA12 LYS 33 HB2 -0.02 0.08 0.19 -0.04 1.87 2.08 1abzA12 LYS 33 HB3 -0.02 0.02 -0.02 -0.04 1.79 1.73 1abzA12 LYS 33 HG2 -0.02 -0.02 0.10 -0.04 1.46 1.48 1abzA12 LYS 33 HG3 -0.02 -0.01 0.04 -0.04 1.46 1.43 1abzA12 LYS 33 HD2 -0.01 0.00 -0.00 -0.04 1.69 1.63 1abzA12 LYS 33 HD3 -0.01 -0.02 0.01 -0.04 1.68 1.62 1abzA12 LYS 33 HE2 -0.01 0.04 0.01 -0.04 2.99 2.98 1abzA12 LYS 33 HE3 -0.01 -0.01 -0.00 -0.04 2.99 2.92 1abzA12 ALA 34 H -0.02 0.34 -0.36 -0.55 8.40 7.82 1abzA12 ALA 34 HA -0.01 0.09 0.52 -0.75 4.34 4.18 1abzA12 ALA 34 HB3 -0.01 0.02 0.01 -0.04 1.41 1.39 1abzA12 GLU 35 H -0.03 0.42 -0.22 -0.55 8.60 8.23 1abzA12 GLU 35 HA -0.02 0.10 0.65 -0.75 4.29 4.26 1abzA12 GLU 35 HB2 -0.03 0.21 0.17 -0.04 2.09 2.41 1abzA12 GLU 35 HB3 -0.04 -0.00 0.03 -0.04 1.99 1.94 1abzA12 GLU 35 HG2 -0.03 -0.02 -0.01 -0.04 2.34 2.25 1abzA12 GLU 35 HG3 -0.02 -0.03 0.08 -0.04 2.34 2.33 1abzA12 ILE 36 H -0.04 0.51 0.01 -0.55 8.25 8.18 1abzA12 ILE 36 HA -0.07 0.00 0.32 -0.75 4.18 3.68 1abzA12 ILE 36 HB -0.07 0.15 0.15 -0.04 1.89 2.08 1abzA12 ILE 36 HG12 -0.08 -0.03 -0.07 -0.04 1.49 1.27 1abzA12 ILE 36 HG13 -0.11 0.00 0.04 -0.04 1.21 1.10 1abzA12 ILE 36 HG23 -0.04 -0.00 -0.09 -0.04 0.93 0.76 1abzA12 ILE 36 HD13 -0.16 -0.02 -0.10 -0.04 0.88 0.56 1abzA12 GLN 37 H -0.03 0.19 -0.70 -0.55 8.47 7.39 1abzA12 GLN 37 HA -0.01 -0.04 0.28 -0.75 4.36 3.84 1abzA12 GLN 37 HB2 -0.01 0.14 0.00 -0.04 2.15 2.24 1abzA12 GLN 37 HB3 -0.01 -0.01 -0.11 -0.04 2.02 1.84 1abzA12 GLN 37 HG2 -0.01 -0.04 0.07 -0.04 2.40 2.38 1abzA12 GLN 37 HG3 -0.01 0.02 0.05 -0.04 2.39 2.41 1abzA12 GLN 37 HE21 -0.00 0.08 -0.01 -0.04 6.97 6.99 1abzA12 GLN 37 HE22 -0.00 -0.04 -0.03 -0.04 7.69 7.58 1abzA12 LYS 38 H -0.01 0.36 -0.60 -0.55 8.42 7.61 1abzA12 LYS 38 HA 0.01 0.07 0.24 -0.75 4.32 3.88 1abzA12 LYS 38 HB2 0.00 0.11 -0.43 -0.04 1.87 1.51 1abzA12 LYS 38 HB3 0.00 -0.04 -0.05 -0.04 1.79 1.67 1abzA12 LYS 38 HG2 0.01 -0.06 0.03 -0.04 1.46 1.41 1abzA12 LYS 38 HG3 0.02 -0.01 0.11 -0.04 1.46 1.54 1abzA12 LYS 38 HD2 0.01 0.09 0.08 -0.04 1.69 1.83 1abzA12 LYS 38 HD3 0.01 -0.04 -0.01 -0.04 1.68 1.60 1abzA12 LYS 38 HE2 0.01 -0.03 0.01 -0.04 2.99 2.95 1abzA12 LYS 38 HE3 0.02 -0.02 0.02 -0.04 2.99 2.96