============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. TRP 2 1.040 -37.658 1.614 -4.054 -99.200 -91.000 TRP6 2 1.020 -36.238 -0.226 -4.455 -99.200 -91.000 HIS 28 0.900 -6.831 -4.130 -25.844 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jgoA1 GLU 1 HA 0.05 0.02 0.24 -0.75 4.29 3.84 2jgoA1 GLU 1 HB2 0.05 0.08 0.06 -0.04 2.09 2.24 2jgoA1 GLU 1 HB3 0.09 -0.03 0.05 -0.04 1.99 2.06 2jgoA1 GLU 1 HG2 0.10 -0.03 -0.25 -0.04 2.34 2.12 2jgoA1 GLU 1 HG3 0.06 0.01 -0.00 -0.04 2.34 2.36 2jgoA1 TRP 2 H 0.28 0.22 0.13 -0.55 7.97 8.05 2jgoA1 TRP 2 HA 0.00 0.00 0.71 -0.75 4.62 4.58 2jgoA1 TRP 2 HB2 0.00 0.00 0.14 -0.04 3.23 3.33 2jgoA1 TRP 2 HB3 0.00 0.00 0.17 -0.04 3.23 3.36 2jgoA1 TRP 2 HD1 0.00 0.01 -0.04 -0.04 7.22 7.14 2jgoA1 TRP 2 HE1 0.00 0.03 -0.04 -0.04 10.20 10.15 2jgoA1 TRP 2 HE3 0.00 0.00 0.09 -0.04 7.59 7.64 2jgoA1 TRP 2 HZ2 0.00 0.03 -0.01 -0.04 7.44 7.41 2jgoA1 TRP 2 HZ3 0.00 0.02 0.01 -0.04 7.13 7.11 2jgoA1 TRP 2 HH2 0.00 0.03 -0.00 -0.04 7.19 7.17 2jgoA1 GLU 3 H 0.06 0.23 -0.04 -0.55 8.60 8.30 2jgoA1 GLU 3 HA -0.37 0.09 0.43 -0.75 4.29 3.68 2jgoA1 GLU 3 HB2 -0.03 0.04 0.07 -0.04 2.09 2.13 2jgoA1 GLU 3 HB3 -0.08 0.05 0.00 -0.04 1.99 1.93 2jgoA1 GLU 3 HG2 0.00 0.07 0.03 -0.04 2.34 2.41 2jgoA1 GLU 3 HG3 -0.04 -0.01 0.03 -0.04 2.34 2.28 2jgoA1 ALA 4 H -0.05 0.15 -0.35 -0.55 8.40 7.60 2jgoA1 ALA 4 HA -0.07 0.07 0.38 -0.75 4.34 3.96 2jgoA1 ALA 4 HB3 -0.02 0.05 0.08 -0.04 1.41 1.48 2jgoA1 LEU 5 H -0.09 0.37 -0.21 -0.55 8.37 7.90 2jgoA1 LEU 5 HA -0.07 0.04 0.38 -0.75 4.35 3.95 2jgoA1 LEU 5 HB2 0.02 0.05 0.15 -0.04 1.64 1.81 2jgoA1 LEU 5 HB3 -0.08 0.07 0.18 -0.04 1.64 1.76 2jgoA1 LEU 5 HG -0.04 -0.02 -0.10 -0.04 1.64 1.44 2jgoA1 LEU 5 HD13 0.00 -0.01 0.05 -0.04 0.93 0.93 2jgoA1 LEU 5 HD23 0.18 0.00 0.01 -0.04 0.89 1.04 2jgoA1 GLU 6 H -0.50 0.54 -0.13 -0.55 8.60 7.96 2jgoA1 GLU 6 HA -0.36 0.01 0.42 -0.75 4.29 3.60 2jgoA1 GLU 6 HB2 -0.49 0.10 0.16 -0.04 2.09 1.82 2jgoA1 GLU 6 HB3 -0.35 -0.02 -0.01 -0.04 1.99 1.56 2jgoA1 GLU 6 HG2 -1.01 -0.03 0.04 -0.04 2.34 1.30 2jgoA1 GLU 6 HG3 -1.97 0.14 0.05 -0.04 2.34 0.51 2jgoA1 LYS 7 H -0.19 0.60 -0.12 -0.55 8.42 8.15 2jgoA1 LYS 7 HA -0.10 0.02 0.54 -0.75 4.32 4.03 2jgoA1 LYS 7 HB2 -0.09 0.10 0.16 -0.04 1.87 2.00 2jgoA1 LYS 7 HB3 -0.06 -0.04 0.02 -0.04 1.79 1.67 2jgoA1 LYS 7 HG2 -0.12 0.22 0.08 -0.04 1.46 1.59 2jgoA1 LYS 7 HG3 -0.07 -0.03 0.00 -0.04 1.46 1.32 2jgoA1 LYS 7 HD2 -0.06 -0.01 0.03 -0.04 1.69 1.60 2jgoA1 LYS 7 HD3 -0.10 -0.03 -0.04 -0.04 1.68 1.47 2jgoA1 LYS 7 HE2 -0.08 -0.01 -0.01 -0.04 2.99 2.85 2jgoA1 LYS 7 HE3 -0.05 0.00 -0.01 -0.04 2.99 2.89 2jgoA1 LYS 8 H -0.09 0.69 -0.05 -0.55 8.42 8.42 2jgoA1 LYS 8 HA -0.04 0.00 0.52 -0.75 4.32 4.04 2jgoA1 LYS 8 HB2 -0.04 0.05 0.14 -0.04 1.87 1.98 2jgoA1 LYS 8 HB3 -0.05 0.14 0.20 -0.04 1.79 2.04 2jgoA1 LYS 8 HG2 -0.03 -0.04 -0.19 -0.04 1.46 1.16 2jgoA1 LYS 8 HG3 -0.02 -0.03 0.04 -0.04 1.46 1.41 2jgoA1 LYS 8 HD2 -0.02 -0.00 -0.01 -0.04 1.69 1.62 2jgoA1 LYS 8 HD3 -0.02 0.00 -0.01 -0.04 1.68 1.62 2jgoA1 LYS 8 HE2 -0.01 -0.01 -0.03 -0.04 2.99 2.91 2jgoA1 LYS 8 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.92 2jgoA1 CYS 9 H -0.09 0.72 -0.01 -0.55 8.50 8.57 2jgoA1 CYS 9 HA -0.03 -0.01 0.47 -0.75 4.58 4.26 2jgoA1 CYS 9 HB2 -0.08 0.10 0.13 -0.04 2.97 3.08 2jgoA1 CYS 9 HB3 -0.03 -0.05 0.07 -0.04 2.97 2.92 2jgoA1 ALA 10 H -0.07 0.48 -0.26 -0.55 8.40 8.00 2jgoA1 ALA 10 HA -0.04 0.01 0.57 -0.75 4.34 4.13 2jgoA1 ALA 10 HB3 -0.05 0.02 0.13 -0.04 1.41 1.47 2jgoA1 ALA 11 H -0.04 0.55 -0.15 -0.55 8.40 8.21 2jgoA1 ALA 11 HA -0.02 0.01 0.50 -0.75 4.34 4.07 2jgoA1 ALA 11 HB3 -0.03 0.04 0.16 -0.04 1.41 1.54 2jgoA1 LEU 12 H -0.03 0.63 -0.04 -0.55 8.37 8.39 2jgoA1 LEU 12 HA -0.01 -0.02 0.42 -0.75 4.35 3.99 2jgoA1 LEU 12 HB2 -0.02 0.11 0.19 -0.04 1.64 1.88 2jgoA1 LEU 12 HB3 -0.01 -0.05 0.07 -0.04 1.64 1.60 2jgoA1 LEU 12 HG -0.02 0.17 0.09 -0.04 1.64 1.84 2jgoA1 LEU 12 HD13 -0.01 -0.02 -0.02 -0.04 0.93 0.83 2jgoA1 LEU 12 HD23 -0.01 -0.02 0.01 -0.04 0.89 0.84 2jgoA1 GLU 13 H -0.02 0.52 -0.29 -0.55 8.60 8.27 2jgoA1 GLU 13 HA -0.01 -0.00 0.41 -0.75 4.29 3.93 2jgoA1 GLU 13 HB2 -0.01 0.07 0.15 -0.04 2.09 2.25 2jgoA1 GLU 13 HB3 -0.02 0.14 0.14 -0.04 1.99 2.21 2jgoA1 GLU 13 HG2 -0.01 -0.02 -0.16 -0.04 2.34 2.10 2jgoA1 GLU 13 HG3 -0.01 -0.05 0.07 -0.04 2.34 2.31 2jgoA1 SER 14 H -0.02 0.54 -0.14 -0.55 8.46 8.29 2jgoA1 SER 14 HA -0.01 0.00 0.55 -0.75 4.49 4.28 2jgoA1 SER 14 HB2 -0.01 0.16 0.26 -0.04 3.95 4.32 2jgoA1 SER 14 HB3 -0.01 -0.06 0.07 -0.04 3.93 3.89 2jgoA1 LYS 15 H -0.01 0.54 -0.15 -0.55 8.42 8.25 2jgoA1 LYS 15 HA -0.01 0.03 0.27 -0.75 4.32 3.86 2jgoA1 LYS 15 HB2 -0.01 0.10 0.16 -0.04 1.87 2.08 2jgoA1 LYS 15 HB3 -0.01 -0.04 -0.01 -0.04 1.79 1.69 2jgoA1 LYS 15 HG2 -0.01 -0.03 0.02 -0.04 1.46 1.40 2jgoA1 LYS 15 HG3 -0.01 0.02 0.03 -0.04 1.46 1.46 2jgoA1 LYS 15 HD2 -0.01 0.03 -0.20 -0.04 1.69 1.47 2jgoA1 LYS 15 HD3 -0.01 -0.02 -0.03 -0.04 1.68 1.58 2jgoA1 LYS 15 HE2 -0.01 -0.01 -0.02 -0.04 2.99 2.91 2jgoA1 LYS 15 HE3 -0.01 0.00 -0.03 -0.04 2.99 2.91 2jgoA1 LEU 16 H -0.01 0.56 -0.17 -0.55 8.37 8.20 2jgoA1 LEU 16 HA -0.00 0.00 0.49 -0.75 4.35 4.09 2jgoA1 LEU 16 HB2 -0.00 0.00 0.16 -0.04 1.64 1.76 2jgoA1 LEU 16 HB3 -0.00 0.11 0.19 -0.04 1.64 1.89 2jgoA1 LEU 16 HG -0.00 0.00 0.02 -0.04 1.64 1.62 2jgoA1 LEU 16 HD13 0.00 0.00 0.05 -0.04 0.93 0.94 2jgoA1 LEU 16 HD23 0.00 -0.02 -0.15 -0.04 0.89 0.68 2jgoA1 GLN 17 H -0.00 0.60 -0.14 -0.55 8.47 8.38 2jgoA1 GLN 17 HA 0.00 0.00 0.38 -0.75 4.36 3.99 2jgoA1 GLN 17 HB2 -0.00 0.13 0.19 -0.04 2.15 2.43 2jgoA1 GLN 17 HB3 -0.00 -0.04 0.08 -0.04 2.02 2.01 2jgoA1 GLN 17 HG2 -0.00 0.22 0.09 -0.04 2.40 2.67 2jgoA1 GLN 17 HG3 -0.00 -0.04 0.04 -0.04 2.39 2.35 2jgoA1 GLN 17 HE21 -0.00 -0.05 0.01 -0.04 6.97 6.89 2jgoA1 GLN 17 HE22 -0.00 0.35 0.17 -0.04 7.69 8.17 2jgoA1 ALA 18 H -0.00 0.47 -0.19 -0.55 8.40 8.13 2jgoA1 ALA 18 HA -0.00 0.00 0.42 -0.75 4.34 4.01 2jgoA1 ALA 18 HB3 -0.00 0.04 0.11 -0.04 1.41 1.52 2jgoA1 LEU 19 H -0.00 0.60 -0.05 -0.55 8.37 8.38 2jgoA1 LEU 19 HA 0.00 -0.02 0.44 -0.75 4.35 4.03 2jgoA1 LEU 19 HB2 0.00 0.14 0.21 -0.04 1.64 1.95 2jgoA1 LEU 19 HB3 0.00 0.06 0.07 -0.04 1.64 1.73 2jgoA1 LEU 19 HG 0.00 0.00 0.04 -0.04 1.64 1.64 2jgoA1 LEU 19 HD13 0.00 -0.00 -0.01 -0.04 0.93 0.88 2jgoA1 LEU 19 HD23 0.00 -0.02 0.03 -0.04 0.89 0.86 2jgoA1 GLU 20 H 0.00 0.55 -0.13 -0.55 8.60 8.48 2jgoA1 GLU 20 HA 0.01 0.01 0.41 -0.75 4.29 3.97 2jgoA1 GLU 20 HB2 0.00 0.16 0.17 -0.04 2.09 2.38 2jgoA1 GLU 20 HB3 0.01 -0.04 0.03 -0.04 1.99 1.95 2jgoA1 GLU 20 HG2 0.01 -0.04 0.04 -0.04 2.34 2.30 2jgoA1 GLU 20 HG3 0.00 0.18 0.07 -0.04 2.34 2.56 2jgoA1 LYS 21 H 0.01 0.53 -0.11 -0.55 8.42 8.30 2jgoA1 LYS 21 HA 0.01 0.05 0.53 -0.75 4.32 4.15 2jgoA1 LYS 21 HB2 0.00 0.09 0.13 -0.04 1.87 2.06 2jgoA1 LYS 21 HB3 0.00 -0.04 0.01 -0.04 1.79 1.72 2jgoA1 LYS 21 HG2 0.00 0.31 0.13 -0.04 1.46 1.86 2jgoA1 LYS 21 HG3 -0.00 -0.04 0.01 -0.04 1.46 1.39 2jgoA1 LYS 21 HD2 -0.00 -0.02 0.02 -0.04 1.69 1.65 2jgoA1 LYS 21 HD3 0.00 -0.03 -0.03 -0.04 1.68 1.58 2jgoA1 LYS 21 HE2 -0.00 -0.00 -0.01 -0.04 2.99 2.93 2jgoA1 LYS 21 HE3 -0.00 -0.01 -0.01 -0.04 2.99 2.93 2jgoA1 LYS 22 H 0.01 0.64 0.01 -0.55 8.42 8.52 2jgoA1 LYS 22 HA 0.01 0.00 0.55 -0.75 4.32 4.13 2jgoA1 LYS 22 HB2 0.01 0.10 0.17 -0.04 1.87 2.10 2jgoA1 LYS 22 HB3 0.01 0.00 0.06 -0.04 1.79 1.81 2jgoA1 LYS 22 HG2 0.00 0.00 0.06 -0.04 1.46 1.48 2jgoA1 LYS 22 HG3 0.00 0.00 0.14 -0.04 1.46 1.57 2jgoA1 LYS 22 HD2 0.00 -0.02 -0.04 -0.04 1.69 1.59 2jgoA1 LYS 22 HD3 0.00 -0.03 -0.01 -0.04 1.68 1.61 2jgoA1 LYS 22 HE2 0.00 -0.02 -0.02 -0.04 2.99 2.91 2jgoA1 LYS 22 HE3 0.00 0.02 -0.12 -0.04 2.99 2.84 2jgoA1 LEU 23 H 0.01 0.65 -0.15 -0.55 8.37 8.34 2jgoA1 LEU 23 HA 0.01 -0.01 0.42 -0.75 4.35 4.02 2jgoA1 LEU 23 HB2 0.01 0.14 0.21 -0.04 1.64 1.96 2jgoA1 LEU 23 HB3 0.01 -0.02 0.04 -0.04 1.64 1.64 2jgoA1 LEU 23 HG 0.01 0.01 0.03 -0.04 1.64 1.65 2jgoA1 LEU 23 HD13 0.00 -0.01 -0.02 -0.04 0.93 0.87 2jgoA1 LEU 23 HD23 0.00 -0.01 0.02 -0.04 0.89 0.86 2jgoA1 GLU 24 H 0.03 0.51 -0.14 -0.55 8.60 8.45 2jgoA1 GLU 24 HA 0.10 0.01 0.36 -0.75 4.29 4.01 2jgoA1 GLU 24 HB2 0.04 0.08 0.17 -0.04 2.09 2.34 2jgoA1 GLU 24 HB3 0.03 0.12 0.15 -0.04 1.99 2.25 2jgoA1 GLU 24 HG2 0.01 -0.02 -0.02 -0.04 2.34 2.26 2jgoA1 GLU 24 HG3 0.06 -0.01 -0.12 -0.04 2.34 2.23 2jgoA1 ALA 25 H 0.04 0.49 -0.13 -0.55 8.40 8.26 2jgoA1 ALA 25 HA 0.07 0.07 0.60 -0.75 4.34 4.31 2jgoA1 ALA 25 HB3 0.02 0.03 0.09 -0.04 1.41 1.51 2jgoA1 LEU 26 H 0.04 0.52 -0.09 -0.55 8.37 8.29 2jgoA1 LEU 26 HA 0.02 0.00 0.32 -0.75 4.35 3.94 2jgoA1 LEU 26 HB2 0.01 0.06 0.14 -0.04 1.64 1.82 2jgoA1 LEU 26 HB3 0.01 0.00 -0.00 -0.04 1.64 1.60 2jgoA1 LEU 26 HG 0.02 0.13 0.07 -0.04 1.64 1.81 2jgoA1 LEU 26 HD13 0.01 -0.03 -0.04 -0.04 0.93 0.83 2jgoA1 LEU 26 HD23 0.01 -0.01 0.00 -0.04 0.89 0.85 2jgoA1 GLU 27 H 0.03 0.71 -0.11 -0.55 8.60 8.69 2jgoA1 GLU 27 HA -0.07 -0.00 0.50 -0.75 4.29 3.97 2jgoA1 GLU 27 HB2 -0.02 0.04 0.12 -0.04 2.09 2.19 2jgoA1 GLU 27 HB3 0.00 0.25 0.06 -0.04 1.99 2.26 2jgoA1 GLU 27 HG2 -0.49 0.00 -0.15 -0.04 2.34 1.66 2jgoA1 GLU 27 HG3 -0.14 -0.05 0.05 -0.04 2.34 2.16 2jgoA1 HIS 28 H 0.13 0.38 -0.65 -0.55 8.41 7.73 2jgoA1 HIS 28 HA -0.00 0.13 0.77 -0.75 4.63 4.78 2jgoA1 HIS 28 HB2 -0.00 0.08 0.14 -0.04 3.26 3.44 2jgoA1 HIS 28 HB3 -0.00 -0.07 0.20 -0.04 3.20 3.29 2jgoA1 HIS 28 HD2 -0.00 -0.03 0.02 -0.04 6.97 6.91 2jgoA1 HIS 28 HE1 -0.00 -0.07 -0.01 -0.04 7.75 7.63 2jgoA1 GLY 29 H 0.02 0.48 -0.48 -0.55 8.43 7.90 2jgoA1 GLY 29 HA2 0.01 0.03 0.12 -0.51 4.01 3.66 2jgoA1 GLY 29 HA3 0.03 0.15 0.40 -0.51 4.01 4.08