============================================================================= 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 7.962 -3.798 18.833 -99.200 -91.000 TRP6 31 1.020 9.305 -5.634 18.207 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gypB1 VAL 35 HA 0.00 -0.09 0.21 -0.75 4.13 3.50 2gypB1 VAL 35 HB 0.00 0.01 -0.06 -0.04 2.12 2.03 2gypB1 VAL 35 HG13 0.01 0.00 -0.05 -0.04 0.97 0.89 2gypB1 VAL 35 HG23 0.00 0.01 0.01 -0.04 0.95 0.93 2gypB1 SER 36 H 0.01 0.05 0.10 -0.55 8.46 8.07 2gypB1 SER 36 HA 0.01 0.18 0.50 -0.75 4.49 4.43 2gypB1 SER 36 HB2 0.01 -0.03 0.17 -0.04 3.95 4.06 2gypB1 SER 36 HB3 0.01 0.13 0.15 -0.04 3.93 4.17 2gypB1 LYS 37 H 0.01 0.18 0.20 -0.55 8.42 8.25 2gypB1 LYS 37 HA 0.01 0.17 0.48 -0.75 4.32 4.22 2gypB1 LYS 37 HB2 0.01 0.06 0.12 -0.04 1.87 2.02 2gypB1 LYS 37 HB3 0.00 0.06 0.16 -0.04 1.79 1.97 2gypB1 LYS 37 HG2 0.01 -0.03 0.10 -0.04 1.46 1.49 2gypB1 LYS 37 HG3 0.01 0.01 -0.10 -0.04 1.46 1.34 2gypB1 LYS 37 HD2 0.00 0.02 -0.00 -0.04 1.69 1.67 2gypB1 LYS 37 HD3 0.00 0.03 0.04 -0.04 1.68 1.71 2gypB1 LYS 37 HE2 0.00 0.02 0.03 -0.04 2.99 3.00 2gypB1 LYS 37 HE3 0.00 -0.02 0.02 -0.04 2.99 2.96 2gypB1 LEU 38 H 0.01 0.08 -0.06 -0.55 8.37 7.85 2gypB1 LEU 38 HA 0.01 0.13 0.41 -0.75 4.35 4.15 2gypB1 LEU 38 HB2 0.01 0.04 0.10 -0.04 1.64 1.74 2gypB1 LEU 38 HB3 0.01 -0.04 0.08 -0.04 1.64 1.66 2gypB1 LEU 38 HG 0.02 0.01 -0.18 -0.04 1.64 1.44 2gypB1 LEU 38 HD13 0.01 0.01 0.04 -0.04 0.93 0.95 2gypB1 LEU 38 HD23 0.02 0.02 -0.01 -0.04 0.89 0.87 2gypB1 SER 39 H 0.01 0.02 -0.31 -0.55 8.46 7.64 2gypB1 SER 39 HA 0.02 0.10 0.39 -0.75 4.49 4.24 2gypB1 SER 39 HB2 0.01 -0.12 0.10 -0.04 3.95 3.90 2gypB1 SER 39 HB3 0.01 0.09 -0.07 -0.04 3.93 3.92 2gypB1 GLN 40 H 0.01 0.53 -0.25 -0.55 8.47 8.22 2gypB1 GLN 40 HA 0.01 0.04 0.44 -0.75 4.36 4.09 2gypB1 GLN 40 HB2 0.01 0.14 0.01 -0.04 2.15 2.26 2gypB1 GLN 40 HB3 0.01 0.04 0.07 -0.04 2.02 2.09 2gypB1 GLN 40 HG2 0.00 0.04 -0.03 -0.04 2.40 2.38 2gypB1 GLN 40 HG3 0.00 -0.03 -0.07 -0.04 2.39 2.25 2gypB1 GLN 40 HE21 0.00 0.01 -0.00 -0.04 6.97 6.93 2gypB1 GLN 40 HE22 0.00 0.00 -0.01 -0.04 7.69 7.64 2gypB1 LEU 41 H 0.01 0.48 -0.18 -0.55 8.37 8.14 2gypB1 LEU 41 HA 0.01 0.02 0.43 -0.75 4.35 4.05 2gypB1 LEU 41 HB2 0.01 0.02 0.12 -0.04 1.64 1.74 2gypB1 LEU 41 HB3 0.01 0.07 0.18 -0.04 1.64 1.86 2gypB1 LEU 41 HG 0.01 0.01 -0.16 -0.04 1.64 1.45 2gypB1 LEU 41 HD13 0.01 -0.02 0.05 -0.04 0.93 0.93 2gypB1 LEU 41 HD23 0.01 -0.01 -0.01 -0.04 0.89 0.84 2gypB1 GLN 42 H 0.02 0.50 -0.16 -0.55 8.47 8.27 2gypB1 GLN 42 HA 0.02 0.04 0.42 -0.75 4.36 4.08 2gypB1 GLN 42 HB2 0.02 0.10 0.15 -0.04 2.15 2.38 2gypB1 GLN 42 HB3 0.03 -0.02 -0.01 -0.04 2.02 1.97 2gypB1 GLN 42 HG2 0.03 -0.02 0.03 -0.04 2.40 2.40 2gypB1 GLN 42 HG3 0.02 0.07 0.07 -0.04 2.39 2.51 2gypB1 GLN 42 HE21 0.05 -0.02 -0.04 -0.04 6.97 6.92 2gypB1 GLN 42 HE22 0.04 0.01 -0.02 -0.04 7.69 7.68 2gypB1 THR 43 H 0.01 0.53 -0.17 -0.55 8.28 8.10 2gypB1 THR 43 HA 0.01 0.03 0.49 -0.75 4.39 4.16 2gypB1 THR 43 HB 0.01 0.05 0.10 -0.04 4.32 4.44 2gypB1 THR 43 HG23 0.00 -0.02 0.02 -0.04 1.22 1.19 2gypB1 GLU 44 H 0.01 0.66 -0.04 -0.55 8.60 8.68 2gypB1 GLU 44 HA 0.01 0.02 0.41 -0.75 4.29 3.97 2gypB1 GLU 44 HB2 0.01 0.07 0.09 -0.04 2.09 2.22 2gypB1 GLU 44 HB3 0.01 -0.04 -0.02 -0.04 1.99 1.89 2gypB1 GLU 44 HG2 0.01 0.15 0.07 -0.04 2.34 2.52 2gypB1 GLU 44 HG3 0.01 -0.05 -0.04 -0.04 2.34 2.22 2gypB1 LEU 45 H 0.01 0.47 -0.26 -0.55 8.37 8.04 2gypB1 LEU 45 HA 0.01 0.02 0.45 -0.75 4.35 4.08 2gypB1 LEU 45 HB2 0.01 0.17 0.25 -0.04 1.64 2.04 2gypB1 LEU 45 HB3 0.01 -0.02 -0.02 -0.04 1.64 1.57 2gypB1 LEU 45 HG 0.01 -0.04 0.02 -0.04 1.64 1.59 2gypB1 LEU 45 HD13 0.01 0.01 0.00 -0.04 0.93 0.90 2gypB1 LEU 45 HD23 0.01 0.01 -0.07 -0.04 0.89 0.81 2gypB1 LEU 46 H 0.01 0.58 -0.09 -0.55 8.37 8.32 2gypB1 LEU 46 HA 0.01 0.03 0.40 -0.75 4.35 4.04 2gypB1 LEU 46 HB2 0.02 0.05 0.14 -0.04 1.64 1.81 2gypB1 LEU 46 HB3 0.01 0.09 0.18 -0.04 1.64 1.87 2gypB1 LEU 46 HG 0.01 -0.02 -0.18 -0.04 1.64 1.40 2gypB1 LEU 46 HD13 0.02 -0.01 0.02 -0.04 0.93 0.92 2gypB1 LEU 46 HD23 0.01 -0.01 -0.02 -0.04 0.89 0.83 2gypB1 ALA 47 H 0.01 0.54 -0.12 -0.55 8.40 8.28 2gypB1 ALA 47 HA 0.00 0.02 0.42 -0.75 4.34 4.02 2gypB1 ALA 47 HB3 0.00 0.02 0.10 -0.04 1.41 1.49 2gypB1 ALA 48 H 0.01 0.55 -0.16 -0.55 8.40 8.25 2gypB1 ALA 48 HA 0.00 -0.00 0.43 -0.75 4.34 4.02 2gypB1 ALA 48 HB3 0.01 0.01 0.10 -0.04 1.41 1.48 2gypB1 LEU 49 H 0.01 0.47 -0.34 -0.55 8.37 7.96 2gypB1 LEU 49 HA 0.01 -0.01 0.38 -0.75 4.35 3.97 2gypB1 LEU 49 HB2 0.01 0.12 0.20 -0.04 1.64 1.93 2gypB1 LEU 49 HB3 0.01 -0.06 -0.06 -0.04 1.64 1.49 2gypB1 LEU 49 HG 0.01 0.08 0.04 -0.04 1.64 1.73 2gypB1 LEU 49 HD13 0.02 -0.04 -0.07 -0.04 0.93 0.80 2gypB1 LEU 49 HD23 0.01 -0.02 0.00 -0.04 0.89 0.83 2gypB1 LEU 50 H 0.01 0.46 -0.10 -0.55 8.37 8.19 2gypB1 LEU 50 HA 0.00 0.09 0.45 -0.75 4.35 4.13 2gypB1 LEU 50 HB2 0.00 0.08 0.21 -0.04 1.64 1.90 2gypB1 LEU 50 HB3 0.00 -0.05 0.01 -0.04 1.64 1.56 2gypB1 LEU 50 HG 0.01 0.09 0.06 -0.04 1.64 1.75 2gypB1 LEU 50 HD13 0.00 -0.04 -0.01 -0.04 0.93 0.84 2gypB1 LEU 50 HD23 0.00 -0.01 0.01 -0.04 0.89 0.86 2gypB1 GLU 51 H 0.00 0.48 -0.12 -0.55 8.60 8.42 2gypB1 GLU 51 HA 0.00 -0.04 0.40 -0.75 4.29 3.90 2gypB1 GLU 51 HB2 0.00 -0.04 0.12 -0.04 2.09 2.13 2gypB1 GLU 51 HB3 0.00 0.14 0.19 -0.04 1.99 2.28 2gypB1 GLU 51 HG2 0.00 0.03 -0.19 -0.04 2.34 2.14 2gypB1 GLU 51 HG3 0.00 -0.06 0.03 -0.04 2.34 2.28 2gypB1 SER 52 H 0.00 0.38 -0.45 -0.55 8.46 7.85 2gypB1 SER 52 HA 0.00 -0.03 0.24 -0.75 4.49 3.94 2gypB1 SER 52 HB2 0.00 -0.14 0.05 -0.04 3.95 3.82 2gypB1 SER 52 HB3 0.00 -0.01 0.08 -0.04 3.93 3.96 2gypB1 LEU 54 HA 0.01 -0.17 0.30 -0.75 4.35 3.73 2gypB1 LEU 54 HB2 0.01 0.11 -0.09 -0.04 1.64 1.63 2gypB1 LEU 54 HB3 0.01 -0.03 -0.09 -0.04 1.64 1.49 2gypB1 LEU 54 HG 0.01 0.05 -0.27 -0.04 1.64 1.39 2gypB1 LEU 54 HD13 0.01 -0.03 -0.00 -0.04 0.93 0.87 2gypB1 LEU 54 HD23 0.01 -0.01 -0.12 -0.04 0.89 0.74 2gypB1 SER 55 H 0.01 0.06 0.13 -0.55 8.46 8.11 2gypB1 SER 55 HA 0.01 0.14 0.46 -0.75 4.49 4.34 2gypB1 SER 55 HB2 0.01 0.01 0.16 -0.04 3.95 4.08 2gypB1 SER 55 HB3 0.01 0.15 0.18 -0.04 3.93 4.22 2gypB1 LYS 56 H 0.00 0.20 0.23 -0.55 8.42 8.30 2gypB1 LYS 56 HA 0.01 0.18 0.47 -0.75 4.32 4.23 2gypB1 LYS 56 HB2 0.00 -0.02 0.19 -0.04 1.87 2.00 2gypB1 LYS 56 HB3 0.00 0.02 -0.05 -0.04 1.79 1.72 2gypB1 LYS 56 HG2 0.00 0.02 0.08 -0.04 1.46 1.53 2gypB1 LYS 56 HG3 0.00 0.07 0.08 -0.04 1.46 1.56 2gypB1 LYS 56 HD2 0.00 -0.02 0.01 -0.04 1.69 1.63 2gypB1 LYS 56 HD3 -0.00 0.02 0.02 -0.04 1.68 1.68 2gypB1 LYS 56 HE2 0.00 0.03 0.02 -0.04 2.99 3.00 2gypB1 LYS 56 HE3 0.00 -0.02 0.04 -0.04 2.99 2.98 2gypB1 GLU 57 H 0.01 0.07 -0.08 -0.55 8.60 8.04 2gypB1 GLU 57 HA 0.01 0.13 0.46 -0.75 4.29 4.13 2gypB1 GLU 57 HB2 0.01 0.00 0.03 -0.04 2.09 2.09 2gypB1 GLU 57 HB3 0.01 0.06 0.03 -0.04 1.99 2.06 2gypB1 GLU 57 HG2 0.01 0.06 0.03 -0.04 2.34 2.40 2gypB1 GLU 57 HG3 0.01 0.05 0.02 -0.04 2.34 2.38 2gypB1 ALA 58 H 0.01 0.07 -0.35 -0.55 8.40 7.58 2gypB1 ALA 58 HA 0.02 0.08 0.42 -0.75 4.34 4.10 2gypB1 ALA 58 HB3 0.01 0.07 0.06 -0.04 1.41 1.51 2gypB1 LEU 59 H 0.01 0.38 -0.27 -0.55 8.37 7.95 2gypB1 LEU 59 HA 0.03 0.06 0.42 -0.75 4.35 4.10 2gypB1 LEU 59 HB2 0.01 0.08 0.09 -0.04 1.64 1.78 2gypB1 LEU 59 HB3 0.01 -0.03 0.02 -0.04 1.64 1.59 2gypB1 LEU 59 HG 0.01 -0.00 -0.06 -0.04 1.64 1.56 2gypB1 LEU 59 HD13 0.01 0.01 -0.05 -0.04 0.93 0.86 2gypB1 LEU 59 HD23 0.02 -0.01 -0.03 -0.04 0.89 0.83 2gypB1 ILE 60 H 0.01 0.38 -0.27 -0.55 8.25 7.83 2gypB1 ILE 60 HA 0.02 0.02 0.43 -0.75 4.18 3.90 2gypB1 ILE 60 HB 0.01 0.04 0.17 -0.04 1.89 2.08 2gypB1 ILE 60 HG12 0.01 -0.03 0.03 -0.04 1.49 1.46 2gypB1 ILE 60 HG13 0.01 -0.01 0.03 -0.04 1.21 1.20 2gypB1 ILE 60 HG23 0.01 -0.00 -0.13 -0.04 0.93 0.77 2gypB1 ILE 60 HD13 0.01 -0.01 -0.11 -0.04 0.88 0.72 2gypB1 GLN 61 H 0.02 0.40 -0.20 -0.55 8.47 8.15 2gypB1 GLN 61 HA 0.03 0.13 0.50 -0.75 4.36 4.27 2gypB1 GLN 61 HB2 0.02 0.02 0.05 -0.04 2.15 2.20 2gypB1 GLN 61 HB3 0.02 -0.01 0.06 -0.04 2.02 2.06 2gypB1 GLN 61 HG2 0.02 0.44 0.17 -0.04 2.40 2.98 2gypB1 GLN 61 HG3 0.01 -0.09 -0.01 -0.04 2.39 2.26 2gypB1 GLN 61 HE21 0.01 -0.04 -0.02 -0.04 6.97 6.89 2gypB1 GLN 61 HE22 0.01 -0.01 -0.01 -0.04 7.69 7.64 2gypB1 ALA 62 H 0.04 0.44 -0.17 -0.55 8.40 8.17 2gypB1 ALA 62 HA 0.07 0.04 0.31 -0.75 4.34 4.01 2gypB1 ALA 62 HB3 0.08 -0.01 0.03 -0.04 1.41 1.46 2gypB1 LEU 63 H 0.06 0.52 -0.31 -0.55 8.37 8.09 2gypB1 LEU 63 HA 0.09 -0.03 0.36 -0.75 4.35 4.02 2gypB1 LEU 63 HB2 0.02 0.08 0.11 -0.04 1.64 1.81 2gypB1 LEU 63 HB3 0.03 0.07 0.14 -0.04 1.64 1.84 2gypB1 LEU 63 HG 0.00 -0.01 -0.11 -0.04 1.64 1.48 2gypB1 LEU 63 HD13 -0.07 -0.02 0.07 -0.04 0.93 0.87 2gypB1 LEU 63 HD23 -0.03 -0.02 -0.01 -0.04 0.89 0.79 2gypB1 GLY 64 H 0.06 0.57 -0.21 -0.55 8.43 8.30 2gypB1 GLY 64 HA2 0.08 0.04 0.75 -0.51 4.01 4.37 2gypB1 GLY 64 HA3 0.05 -0.02 0.38 -0.51 4.01 3.91 2gypB1 GLU 65 H 0.13 0.15 0.00 -0.55 8.60 8.34 2gypB1 GLU 65 HA 0.04 -0.06 0.27 -0.75 4.29 3.79 2gypB1 GLU 65 HB2 0.05 0.56 -0.00 -0.04 2.09 2.66 2gypB1 GLU 65 HB3 0.05 -0.02 -0.21 -0.04 1.99 1.76 2gypB1 GLU 65 HG2 0.00 -0.09 0.11 -0.04 2.34 2.32 2gypB1 GLU 65 HG3 0.02 0.02 0.11 -0.04 2.34 2.44 2gypB1 TRP 66 H 0.27 0.34 -0.11 -0.55 7.97 7.92 2gypB1 TRP 66 HA 0.00 0.08 0.33 -0.75 4.62 4.27 2gypB1 TRP 66 HB2 0.00 0.18 0.23 -0.04 3.23 3.61 2gypB1 TRP 66 HB3 0.00 -0.02 0.18 -0.04 3.23 3.35 2gypB1 TRP 66 HD1 0.00 0.05 -0.02 -0.04 7.22 7.21 2gypB1 TRP 66 HE1 0.00 -0.04 -0.00 -0.04 10.20 10.12 2gypB1 TRP 66 HE3 0.00 0.01 0.05 -0.04 7.59 7.61 2gypB1 TRP 66 HZ2 0.00 -0.03 0.01 -0.04 7.44 7.37 2gypB1 TRP 66 HZ3 0.00 -0.02 0.02 -0.04 7.13 7.09 2gypB1 TRP 66 HH2 0.00 -0.03 0.01 -0.04 7.19 7.13