============================================================================= 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 31 1.040 0.486 -9.625 8.971 -99.200 -91.000 TRP6 31 1.020 0.044 -8.496 6.935 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gypA1 VAL 2 HA 0.00 -0.10 0.21 -0.75 4.13 3.48 2gypA1 VAL 2 HB 0.00 0.01 0.02 -0.04 2.12 2.11 2gypA1 VAL 2 HG13 0.00 0.02 -0.15 -0.04 0.97 0.80 2gypA1 VAL 2 HG23 0.00 0.00 0.02 -0.04 0.95 0.93 2gypA1 SER 3 H 0.00 0.06 0.09 -0.55 8.46 8.07 2gypA1 SER 3 HA 0.00 0.14 0.46 -0.75 4.49 4.34 2gypA1 SER 3 HB2 0.01 -0.02 0.18 -0.04 3.95 4.08 2gypA1 SER 3 HB3 0.01 0.12 0.16 -0.04 3.93 4.17 2gypA1 LYS 4 H 0.00 0.17 0.21 -0.55 8.42 8.25 2gypA1 LYS 4 HA 0.00 0.17 0.46 -0.75 4.32 4.20 2gypA1 LYS 4 HB2 0.00 -0.07 0.22 -0.04 1.87 1.99 2gypA1 LYS 4 HB3 0.01 0.04 -0.00 -0.04 1.79 1.80 2gypA1 LYS 4 HG2 0.00 0.02 0.09 -0.04 1.46 1.53 2gypA1 LYS 4 HG3 0.00 0.03 0.05 -0.04 1.46 1.51 2gypA1 LYS 4 HD2 0.00 0.00 0.08 -0.04 1.69 1.73 2gypA1 LYS 4 HD3 0.00 0.04 0.06 -0.04 1.68 1.74 2gypA1 LYS 4 HE2 0.00 -0.00 0.03 -0.04 2.99 2.98 2gypA1 LYS 4 HE3 0.00 -0.00 0.03 -0.04 2.99 2.97 2gypA1 LEU 5 H 0.01 0.10 -0.05 -0.55 8.37 7.88 2gypA1 LEU 5 HA 0.01 0.10 0.33 -0.75 4.35 4.04 2gypA1 LEU 5 HB2 0.01 -0.01 0.11 -0.04 1.64 1.71 2gypA1 LEU 5 HB3 0.01 0.01 -0.04 -0.04 1.64 1.57 2gypA1 LEU 5 HG 0.01 0.03 0.02 -0.04 1.64 1.66 2gypA1 LEU 5 HD13 0.02 0.02 -0.08 -0.04 0.93 0.84 2gypA1 LEU 5 HD23 0.01 0.00 0.03 -0.04 0.89 0.89 2gypA1 SER 6 H 0.01 0.01 -0.36 -0.55 8.46 7.57 2gypA1 SER 6 HA 0.01 0.07 0.39 -0.75 4.49 4.20 2gypA1 SER 6 HB2 0.01 -0.04 0.07 -0.04 3.95 3.95 2gypA1 SER 6 HB3 0.01 0.08 0.01 -0.04 3.93 3.98 2gypA1 GLN 7 H 0.01 0.53 -0.31 -0.55 8.47 8.15 2gypA1 GLN 7 HA 0.00 0.02 0.46 -0.75 4.36 4.09 2gypA1 GLN 7 HB2 0.00 0.24 0.05 -0.04 2.15 2.41 2gypA1 GLN 7 HB3 0.00 0.09 0.20 -0.04 2.02 2.27 2gypA1 GLN 7 HG2 0.00 -0.05 -0.06 -0.04 2.40 2.25 2gypA1 GLN 7 HG3 0.00 -0.01 0.02 -0.04 2.39 2.36 2gypA1 GLN 7 HE21 0.00 -0.02 -0.02 -0.04 6.97 6.89 2gypA1 GLN 7 HE22 0.00 0.02 -0.02 -0.04 7.69 7.65 2gypA1 LEU 8 H 0.01 0.70 -0.01 -0.55 8.37 8.52 2gypA1 LEU 8 HA 0.01 -0.01 0.40 -0.75 4.35 3.99 2gypA1 LEU 8 HB2 0.01 0.02 0.11 -0.04 1.64 1.73 2gypA1 LEU 8 HB3 0.01 0.08 0.17 -0.04 1.64 1.85 2gypA1 LEU 8 HG 0.01 0.01 -0.16 -0.04 1.64 1.46 2gypA1 LEU 8 HD13 0.01 -0.02 0.06 -0.04 0.93 0.93 2gypA1 LEU 8 HD23 0.01 -0.01 -0.02 -0.04 0.89 0.82 2gypA1 GLN 9 H 0.01 0.54 -0.20 -0.55 8.47 8.27 2gypA1 GLN 9 HA 0.01 0.02 0.43 -0.75 4.36 4.07 2gypA1 GLN 9 HB2 0.01 0.11 0.14 -0.04 2.15 2.37 2gypA1 GLN 9 HB3 0.02 -0.03 -0.01 -0.04 2.02 1.96 2gypA1 GLN 9 HG2 0.02 -0.04 0.02 -0.04 2.40 2.35 2gypA1 GLN 9 HG3 0.02 0.30 0.09 -0.04 2.39 2.76 2gypA1 GLN 9 HE21 0.04 -0.01 -0.04 -0.04 6.97 6.91 2gypA1 GLN 9 HE22 0.03 -0.00 -0.03 -0.04 7.69 7.65 2gypA1 THR 10 H 0.00 0.49 -0.10 -0.55 8.28 8.12 2gypA1 THR 10 HA -0.00 0.03 0.51 -0.75 4.39 4.17 2gypA1 THR 10 HB 0.00 0.07 0.18 -0.04 4.32 4.52 2gypA1 THR 10 HG23 -0.00 -0.01 -0.04 -0.04 1.22 1.12 2gypA1 GLU 11 H 0.00 0.57 -0.03 -0.55 8.60 8.60 2gypA1 GLU 11 HA 0.00 0.02 0.42 -0.75 4.29 3.98 2gypA1 GLU 11 HB2 0.00 0.08 0.11 -0.04 2.09 2.25 2gypA1 GLU 11 HB3 0.00 -0.04 -0.00 -0.04 1.99 1.91 2gypA1 GLU 11 HG2 0.00 -0.04 0.05 -0.04 2.34 2.31 2gypA1 GLU 11 HG3 0.00 0.11 0.08 -0.04 2.34 2.50 2gypA1 LEU 12 H 0.01 0.59 -0.16 -0.55 8.37 8.26 2gypA1 LEU 12 HA 0.00 -0.00 0.42 -0.75 4.35 4.02 2gypA1 LEU 12 HB2 0.01 0.40 0.22 -0.04 1.64 2.23 2gypA1 LEU 12 HB3 0.01 -0.01 -0.01 -0.04 1.64 1.58 2gypA1 LEU 12 HG 0.01 -0.04 0.05 -0.04 1.64 1.62 2gypA1 LEU 12 HD13 0.01 -0.01 0.00 -0.04 0.93 0.89 2gypA1 LEU 12 HD23 0.01 -0.01 -0.03 -0.04 0.89 0.82 2gypA1 LEU 13 H 0.00 0.49 -0.18 -0.55 8.37 8.13 2gypA1 LEU 13 HA 0.01 0.03 0.49 -0.75 4.35 4.12 2gypA1 LEU 13 HB2 0.00 0.05 0.13 -0.04 1.64 1.78 2gypA1 LEU 13 HB3 -0.00 0.09 0.16 -0.04 1.64 1.84 2gypA1 LEU 13 HG -0.01 -0.01 -0.14 -0.04 1.64 1.44 2gypA1 LEU 13 HD13 0.00 -0.01 0.05 -0.04 0.93 0.92 2gypA1 LEU 13 HD23 -0.01 -0.01 -0.02 -0.04 0.89 0.81 2gypA1 ALA 14 H -0.00 0.50 -0.12 -0.55 8.40 8.24 2gypA1 ALA 14 HA -0.00 0.02 0.47 -0.75 4.34 4.07 2gypA1 ALA 14 HB3 -0.00 0.01 0.12 -0.04 1.41 1.50 2gypA1 ALA 15 H 0.00 0.57 -0.11 -0.55 8.40 8.32 2gypA1 ALA 15 HA 0.00 -0.01 0.35 -0.75 4.34 3.92 2gypA1 ALA 15 HB3 0.00 0.00 0.10 -0.04 1.41 1.47 2gypA1 LEU 16 H 0.00 0.44 -0.30 -0.55 8.37 7.97 2gypA1 LEU 16 HA 0.00 0.00 0.42 -0.75 4.35 4.02 2gypA1 LEU 16 HB2 0.01 0.11 0.19 -0.04 1.64 1.91 2gypA1 LEU 16 HB3 0.01 -0.05 -0.02 -0.04 1.64 1.53 2gypA1 LEU 16 HG 0.01 0.17 0.08 -0.04 1.64 1.85 2gypA1 LEU 16 HD13 0.01 -0.03 -0.03 -0.04 0.93 0.84 2gypA1 LEU 16 HD23 0.01 -0.02 -0.01 -0.04 0.89 0.82 2gypA1 LEU 17 H 0.00 0.47 -0.04 -0.55 8.37 8.26 2gypA1 LEU 17 HA 0.00 0.11 0.51 -0.75 4.35 4.22 2gypA1 LEU 17 HB2 -0.00 0.09 0.24 -0.04 1.64 1.93 2gypA1 LEU 17 HB3 -0.00 -0.06 0.04 -0.04 1.64 1.58 2gypA1 LEU 17 HG -0.00 -0.01 0.07 -0.04 1.64 1.65 2gypA1 LEU 17 HD13 -0.01 -0.02 -0.03 -0.04 0.93 0.83 2gypA1 LEU 17 HD23 -0.00 0.00 0.02 -0.04 0.89 0.86 2gypA1 GLU 18 H -0.00 0.51 -0.17 -0.55 8.60 8.39 2gypA1 GLU 18 HA -0.00 -0.03 0.38 -0.75 4.29 3.89 2gypA1 GLU 18 HB2 -0.00 0.00 0.07 -0.04 2.09 2.12 2gypA1 GLU 18 HB3 0.00 0.13 0.07 -0.04 1.99 2.14 2gypA1 GLU 18 HG2 -0.00 -0.07 -0.01 -0.04 2.34 2.21 2gypA1 GLU 18 HG3 0.00 -0.01 -0.11 -0.04 2.34 2.18 2gypA1 SER 19 H 0.00 0.36 -0.37 -0.55 8.46 7.90 2gypA1 SER 19 HA 0.00 -0.01 0.39 -0.75 4.49 4.12 2gypA1 SER 19 HB2 0.00 -0.14 0.07 -0.04 3.95 3.84 2gypA1 SER 19 HB3 0.00 0.11 0.11 -0.04 3.93 4.11 2gypA1 LEU 21 HA 0.00 -0.17 0.29 -0.75 4.35 3.73 2gypA1 LEU 21 HB2 0.00 0.04 -0.16 -0.04 1.64 1.48 2gypA1 LEU 21 HB3 0.00 -0.03 -0.08 -0.04 1.64 1.49 2gypA1 LEU 21 HG 0.01 0.09 -0.25 -0.04 1.64 1.45 2gypA1 LEU 21 HD13 0.01 -0.03 0.00 -0.04 0.93 0.87 2gypA1 LEU 21 HD23 0.01 -0.02 -0.10 -0.04 0.89 0.74 2gypA1 SER 22 H 0.01 0.04 0.14 -0.55 8.46 8.09 2gypA1 SER 22 HA 0.00 0.20 0.53 -0.75 4.49 4.48 2gypA1 SER 22 HB2 0.00 0.07 0.17 -0.04 3.95 4.16 2gypA1 SER 22 HB3 0.01 0.10 0.18 -0.04 3.93 4.17 2gypA1 LYS 23 H 0.00 0.20 0.21 -0.55 8.42 8.28 2gypA1 LYS 23 HA 0.00 0.20 0.58 -0.75 4.32 4.35 2gypA1 LYS 23 HB2 -0.00 0.04 0.12 -0.04 1.87 1.98 2gypA1 LYS 23 HB3 -0.00 0.09 0.14 -0.04 1.79 1.98 2gypA1 LYS 23 HG2 0.00 -0.04 0.10 -0.04 1.46 1.49 2gypA1 LYS 23 HG3 0.00 -0.00 -0.17 -0.04 1.46 1.26 2gypA1 LYS 23 HD2 -0.00 0.01 -0.01 -0.04 1.69 1.66 2gypA1 LYS 23 HD3 -0.00 0.04 0.03 -0.04 1.68 1.71 2gypA1 LYS 23 HE2 0.00 0.00 -0.01 -0.04 2.99 2.94 2gypA1 LYS 23 HE3 0.00 0.03 0.01 -0.04 2.99 2.98 2gypA1 GLU 24 H 0.01 0.07 -0.07 -0.55 8.60 8.06 2gypA1 GLU 24 HA 0.01 0.12 0.44 -0.75 4.29 4.10 2gypA1 GLU 24 HB2 0.01 -0.03 0.11 -0.04 2.09 2.13 2gypA1 GLU 24 HB3 0.01 0.08 0.02 -0.04 1.99 2.06 2gypA1 GLU 24 HG2 0.01 0.06 0.03 -0.04 2.34 2.40 2gypA1 GLU 24 HG3 0.01 0.05 0.03 -0.04 2.34 2.39 2gypA1 ALA 25 H 0.01 0.09 -0.32 -0.55 8.40 7.63 2gypA1 ALA 25 HA 0.02 0.06 0.38 -0.75 4.34 4.05 2gypA1 ALA 25 HB3 0.01 0.06 0.06 -0.04 1.41 1.51 2gypA1 LEU 26 H 0.01 0.35 -0.24 -0.55 8.37 7.94 2gypA1 LEU 26 HA 0.02 0.04 0.40 -0.75 4.35 4.06 2gypA1 LEU 26 HB2 0.00 0.07 0.13 -0.04 1.64 1.80 2gypA1 LEU 26 HB3 -0.00 -0.03 -0.01 -0.04 1.64 1.57 2gypA1 LEU 26 HG 0.01 0.04 -0.02 -0.04 1.64 1.62 2gypA1 LEU 26 HD13 -0.01 0.00 -0.03 -0.04 0.93 0.85 2gypA1 LEU 26 HD23 0.00 -0.01 -0.02 -0.04 0.89 0.83 2gypA1 ILE 27 H 0.02 0.54 -0.21 -0.55 8.25 8.04 2gypA1 ILE 27 HA 0.02 0.02 0.48 -0.75 4.18 3.95 2gypA1 ILE 27 HB 0.02 0.11 0.17 -0.04 1.89 2.14 2gypA1 ILE 27 HG12 0.01 -0.03 0.02 -0.04 1.49 1.44 2gypA1 ILE 27 HG13 0.01 0.22 0.03 -0.04 1.21 1.43 2gypA1 ILE 27 HG23 0.02 -0.01 -0.09 -0.04 0.93 0.80 2gypA1 ILE 27 HD13 0.01 -0.03 -0.04 -0.04 0.88 0.78 2gypA1 GLN 28 H 0.03 0.43 -0.21 -0.55 8.47 8.17 2gypA1 GLN 28 HA 0.04 0.02 0.46 -0.75 4.36 4.13 2gypA1 GLN 28 HB2 0.03 -0.02 0.12 -0.04 2.15 2.24 2gypA1 GLN 28 HB3 0.02 -0.01 0.05 -0.04 2.02 2.04 2gypA1 GLN 28 HG2 0.02 -0.05 -0.01 -0.04 2.40 2.32 2gypA1 GLN 28 HG3 0.03 0.07 0.05 -0.04 2.39 2.50 2gypA1 GLN 28 HE21 0.01 -0.01 -0.02 -0.04 6.97 6.91 2gypA1 GLN 28 HE22 0.02 -0.01 -0.02 -0.04 7.69 7.64 2gypA1 ALA 29 H 0.06 0.51 -0.06 -0.55 8.40 8.36 2gypA1 ALA 29 HA 0.12 0.02 0.40 -0.75 4.34 4.12 2gypA1 ALA 29 HB3 0.10 0.00 0.09 -0.04 1.41 1.55 2gypA1 LEU 30 H 0.08 0.57 -0.16 -0.55 8.37 8.31 2gypA1 LEU 30 HA 0.14 0.02 0.46 -0.75 4.35 4.21 2gypA1 LEU 30 HB2 0.01 0.13 0.15 -0.04 1.64 1.89 2gypA1 LEU 30 HB3 0.04 0.07 0.05 -0.04 1.64 1.76 2gypA1 LEU 30 HG -0.02 -0.02 -0.04 -0.04 1.64 1.53 2gypA1 LEU 30 HD13 -0.26 -0.01 0.05 -0.04 0.93 0.66 2gypA1 LEU 30 HD23 -0.06 -0.01 -0.01 -0.04 0.89 0.77 2gypA1 GLY 31 H 0.11 0.39 -0.33 -0.55 8.43 8.05 2gypA1 GLY 31 HA2 0.11 -0.01 0.37 -0.51 4.01 3.97 2gypA1 GLY 31 HA3 0.08 0.05 0.30 -0.51 4.01 3.94 2gypA1 GLU 32 H 0.20 0.30 -0.54 -0.55 8.60 8.01 2gypA1 GLU 32 HA -0.03 0.00 0.36 -0.75 4.29 3.87 2gypA1 GLU 32 HB2 -0.13 0.10 0.01 -0.04 2.09 2.02 2gypA1 GLU 32 HB3 -0.30 -0.09 0.15 -0.04 1.99 1.71 2gypA1 GLU 32 HG2 -0.03 -0.05 0.02 -0.04 2.34 2.25 2gypA1 GLU 32 HG3 0.06 0.13 0.07 -0.04 2.34 2.55 2gypA1 TRP 33 H 0.33 0.28 -0.98 -0.55 7.97 7.05 2gypA1 TRP 33 HA 0.00 0.16 0.72 -0.75 4.62 4.74 2gypA1 TRP 33 HB2 0.00 0.27 0.09 -0.04 3.23 3.55 2gypA1 TRP 33 HB3 0.00 -0.08 0.06 -0.04 3.23 3.17 2gypA1 TRP 33 HD1 0.00 -0.04 0.02 -0.04 7.22 7.16 2gypA1 TRP 33 HE1 0.00 -0.05 -0.01 -0.04 10.20 10.10 2gypA1 TRP 33 HE3 0.00 0.14 -0.05 -0.04 7.59 7.64 2gypA1 TRP 33 HZ2 0.00 -0.05 -0.02 -0.04 7.44 7.32 2gypA1 TRP 33 HZ3 0.00 0.11 -0.02 -0.04 7.13 7.18 2gypA1 TRP 33 HH2 0.00 -0.05 -0.03 -0.04 7.19 7.07