============================================================================= 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 -9.640 2.387 15.871 -99.200 -91.000 TRP6 2 1.020 -7.842 0.866 15.966 -99.200 -91.000 HIS 27 0.900 20.994 -2.946 -6.653 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3h5fA1 GLU 1 HA 0.08 0.03 0.21 -0.75 4.29 3.85 3h5fA1 GLU 1 HB2 0.06 0.06 0.07 -0.04 2.09 2.25 3h5fA1 GLU 1 HB3 0.11 -0.04 0.04 -0.04 1.99 2.06 3h5fA1 GLU 1 HG2 0.12 -0.01 -0.12 -0.04 2.34 2.29 3h5fA1 GLU 1 HG3 0.07 0.01 0.03 -0.04 2.34 2.41 3h5fA1 TRP 2 H 0.28 0.22 0.12 -0.55 7.97 8.05 3h5fA1 TRP 2 HA 0.00 0.00 0.48 -0.75 4.62 4.35 3h5fA1 TRP 2 HB2 0.00 0.00 0.15 -0.04 3.23 3.34 3h5fA1 TRP 2 HB3 0.00 0.00 0.14 -0.04 3.23 3.33 3h5fA1 TRP 2 HD1 0.00 0.01 -0.01 -0.04 7.22 7.18 3h5fA1 TRP 2 HE1 0.00 0.03 -0.01 -0.04 10.20 10.18 3h5fA1 TRP 2 HE3 0.00 -0.01 0.08 -0.04 7.59 7.62 3h5fA1 TRP 2 HZ2 0.00 0.02 -0.00 -0.04 7.44 7.42 3h5fA1 TRP 2 HZ3 0.00 0.02 0.01 -0.04 7.13 7.11 3h5fA1 TRP 2 HH2 0.00 0.03 -0.01 -0.04 7.19 7.17 3h5fA1 GLU 3 H 0.12 0.20 -0.02 -0.55 8.60 8.35 3h5fA1 GLU 3 HA -0.18 0.09 0.36 -0.75 4.29 3.81 3h5fA1 GLU 3 HB2 0.01 0.02 0.08 -0.04 2.09 2.16 3h5fA1 GLU 3 HB3 -0.03 0.06 0.01 -0.04 1.99 1.99 3h5fA1 GLU 3 HG2 0.01 0.07 0.03 -0.04 2.34 2.41 3h5fA1 GLU 3 HG3 -0.01 0.01 0.04 -0.04 2.34 2.34 3h5fA1 ALA 4 H 0.01 0.13 -0.31 -0.55 8.40 7.68 3h5fA1 ALA 4 HA -0.03 0.04 0.40 -0.75 4.34 3.99 3h5fA1 ALA 4 HB3 0.02 0.06 0.06 -0.04 1.41 1.50 3h5fA1 LEU 5 H 0.01 0.48 -0.17 -0.55 8.37 8.15 3h5fA1 LEU 5 HA -0.02 0.03 0.47 -0.75 4.35 4.08 3h5fA1 LEU 5 HB2 0.14 0.03 0.14 -0.04 1.64 1.92 3h5fA1 LEU 5 HB3 -0.06 0.09 0.19 -0.04 1.64 1.83 3h5fA1 LEU 5 HG 0.01 -0.04 0.08 -0.04 1.64 1.64 3h5fA1 LEU 5 HD13 0.22 0.00 0.01 -0.04 0.93 1.12 3h5fA1 LEU 5 HD23 -0.19 0.00 -0.25 -0.04 0.89 0.41 3h5fA1 GLU 6 H -0.36 0.50 -0.09 -0.55 8.60 8.11 3h5fA1 GLU 6 HA -0.29 0.01 0.45 -0.75 4.29 3.71 3h5fA1 GLU 6 HB2 -0.31 0.14 0.17 -0.04 2.09 2.04 3h5fA1 GLU 6 HB3 -0.26 -0.03 -0.00 -0.04 1.99 1.66 3h5fA1 GLU 6 HG2 -0.70 -0.02 0.04 -0.04 2.34 1.62 3h5fA1 GLU 6 HG3 -1.13 0.12 0.04 -0.04 2.34 1.34 3h5fA1 LYS 7 H -0.12 0.55 -0.07 -0.55 8.42 8.23 3h5fA1 LYS 7 HA -0.07 0.03 0.57 -0.75 4.32 4.09 3h5fA1 LYS 7 HB2 -0.05 0.08 0.14 -0.04 1.87 2.00 3h5fA1 LYS 7 HB3 -0.04 -0.03 0.05 -0.04 1.79 1.73 3h5fA1 LYS 7 HG2 -0.07 0.18 0.02 -0.04 1.46 1.54 3h5fA1 LYS 7 HG3 -0.04 -0.03 -0.02 -0.04 1.46 1.33 3h5fA1 LYS 7 HD2 -0.05 -0.00 0.04 -0.04 1.69 1.64 3h5fA1 LYS 7 HD3 -0.07 -0.02 -0.05 -0.04 1.68 1.50 3h5fA1 LYS 7 HE2 -0.03 0.00 -0.01 -0.04 2.99 2.91 3h5fA1 LYS 7 HE3 -0.05 0.00 -0.02 -0.04 2.99 2.89 3h5fA1 LYS 8 H -0.06 0.58 -0.12 -0.55 8.42 8.27 3h5fA1 LYS 8 HA -0.03 -0.00 0.41 -0.75 4.32 3.95 3h5fA1 LYS 8 HB2 -0.03 0.14 0.22 -0.04 1.87 2.16 3h5fA1 LYS 8 HB3 -0.01 -0.05 0.05 -0.04 1.79 1.74 3h5fA1 LYS 8 HG2 -0.01 -0.05 0.03 -0.04 1.46 1.39 3h5fA1 LYS 8 HG3 -0.02 0.17 0.08 -0.04 1.46 1.65 3h5fA1 LYS 8 HD2 0.00 -0.01 -0.04 -0.04 1.69 1.61 3h5fA1 LYS 8 HD3 0.00 -0.02 -0.00 -0.04 1.68 1.62 3h5fA1 LYS 8 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.92 3h5fA1 LYS 8 HE3 0.01 -0.04 -0.10 -0.04 2.99 2.81 3h5fA1 LEU 9 H -0.08 0.58 -0.09 -0.55 8.37 8.24 3h5fA1 LEU 9 HA -0.03 0.02 0.52 -0.75 4.35 4.10 3h5fA1 LEU 9 HB2 -0.08 0.09 0.15 -0.04 1.64 1.76 3h5fA1 LEU 9 HB3 -0.09 0.09 0.15 -0.04 1.64 1.74 3h5fA1 LEU 9 HG -0.04 -0.02 -0.03 -0.04 1.64 1.52 3h5fA1 LEU 9 HD13 -0.01 -0.01 0.03 -0.04 0.93 0.90 3h5fA1 LEU 9 HD23 -0.06 -0.01 -0.01 -0.04 0.89 0.78 3h5fA1 ALA 10 H -0.07 0.57 -0.07 -0.55 8.40 8.29 3h5fA1 ALA 10 HA -0.04 0.02 0.49 -0.75 4.34 4.05 3h5fA1 ALA 10 HB3 -0.05 0.03 0.13 -0.04 1.41 1.48 3h5fA1 ALA 11 H -0.03 0.53 -0.19 -0.55 8.40 8.16 3h5fA1 ALA 11 HA -0.02 -0.00 0.47 -0.75 4.34 4.03 3h5fA1 ALA 11 HB3 -0.02 0.05 0.12 -0.04 1.41 1.52 3h5fA1 LEU 12 H -0.02 0.54 -0.12 -0.55 8.37 8.23 3h5fA1 LEU 12 HA -0.01 -0.01 0.54 -0.75 4.35 4.12 3h5fA1 LEU 12 HB2 -0.01 0.13 0.22 -0.04 1.64 1.93 3h5fA1 LEU 12 HB3 -0.01 -0.04 0.02 -0.04 1.64 1.57 3h5fA1 LEU 12 HG -0.01 0.04 0.07 -0.04 1.64 1.70 3h5fA1 LEU 12 HD13 -0.00 -0.02 -0.01 -0.04 0.93 0.85 3h5fA1 LEU 12 HD23 -0.00 -0.02 0.04 -0.04 0.89 0.87 3h5fA1 GLU 13 H -0.02 0.47 -0.18 -0.55 8.60 8.32 3h5fA1 GLU 13 HA -0.01 0.02 0.50 -0.75 4.29 4.05 3h5fA1 GLU 13 HB2 -0.02 0.13 0.21 -0.04 2.09 2.38 3h5fA1 GLU 13 HB3 -0.01 -0.06 0.05 -0.04 1.99 1.93 3h5fA1 GLU 13 HG2 -0.01 -0.05 0.05 -0.04 2.34 2.28 3h5fA1 GLU 13 HG3 -0.02 0.26 0.08 -0.04 2.34 2.62 3h5fA1 SER 14 H -0.01 0.41 -0.18 -0.55 8.46 8.13 3h5fA1 SER 14 HA -0.01 0.01 0.48 -0.75 4.49 4.21 3h5fA1 SER 14 HB2 -0.01 0.15 0.18 -0.04 3.95 4.23 3h5fA1 SER 14 HB3 -0.01 -0.09 0.03 -0.04 3.93 3.82 3h5fA1 LYS 15 H -0.01 0.40 -0.24 -0.55 8.42 8.01 3h5fA1 LYS 15 HA -0.00 -0.03 0.25 -0.75 4.32 3.79 3h5fA1 LYS 15 HB2 -0.01 0.15 0.22 -0.04 1.87 2.19 3h5fA1 LYS 15 HB3 -0.00 -0.09 0.15 -0.04 1.79 1.80 3h5fA1 LYS 15 HG2 -0.00 -0.07 0.03 -0.04 1.46 1.37 3h5fA1 LYS 15 HG3 -0.01 0.22 0.06 -0.04 1.46 1.69 3h5fA1 LYS 15 HD2 -0.01 0.00 -0.02 -0.04 1.69 1.63 3h5fA1 LYS 15 HD3 -0.00 -0.04 0.03 -0.04 1.68 1.62 3h5fA1 LYS 15 HE2 -0.00 -0.03 -0.01 -0.04 2.99 2.91 3h5fA1 LYS 15 HE3 -0.01 0.01 -0.03 -0.04 2.99 2.93 3h5fA1 GLN 17 HA -0.00 -0.09 0.35 -0.75 4.36 3.86 3h5fA1 GLN 17 HB2 -0.00 0.10 0.16 -0.04 2.15 2.36 3h5fA1 GLN 17 HB3 -0.00 0.09 0.09 -0.04 2.02 2.15 3h5fA1 GLN 17 HG2 -0.00 -0.05 -0.14 -0.04 2.40 2.17 3h5fA1 GLN 17 HG3 -0.00 -0.04 0.04 -0.04 2.39 2.35 3h5fA1 GLN 17 HE21 -0.01 -0.01 -0.01 -0.04 6.97 6.91 3h5fA1 GLN 17 HE22 -0.00 -0.02 -0.01 -0.04 7.69 7.62 3h5fA1 ALA 18 H -0.00 0.69 -0.56 -0.55 8.40 7.98 3h5fA1 ALA 18 HA -0.00 -0.00 0.52 -0.75 4.34 4.10 3h5fA1 ALA 18 HB3 -0.00 0.04 0.14 -0.04 1.41 1.55 3h5fA1 LEU 19 H 0.00 0.61 0.29 -0.55 8.37 8.72 3h5fA1 LEU 19 HA 0.00 0.00 0.39 -0.75 4.35 3.99 3h5fA1 LEU 19 HB2 0.00 0.00 0.05 -0.04 1.64 1.66 3h5fA1 LEU 19 HB3 0.00 0.00 0.05 -0.04 1.64 1.66 3h5fA1 LEU 19 HG 0.00 0.30 0.18 -0.04 1.64 2.08 3h5fA1 LEU 19 HD13 0.00 -0.02 0.04 -0.04 0.93 0.90 3h5fA1 LEU 19 HD23 0.00 -0.02 0.01 -0.04 0.89 0.84 3h5fA1 GLU 20 H 0.00 0.24 -0.18 -0.55 8.60 8.12 3h5fA1 GLU 20 HA 0.01 0.03 0.46 -0.75 4.29 4.04 3h5fA1 GLU 20 HB2 0.00 0.01 0.11 -0.04 2.09 2.17 3h5fA1 GLU 20 HB3 0.00 0.21 0.10 -0.04 1.99 2.26 3h5fA1 GLU 20 HG2 0.01 -0.01 -0.09 -0.04 2.34 2.21 3h5fA1 GLU 20 HG3 0.01 -0.03 0.05 -0.04 2.34 2.32 3h5fA1 LYS 21 H 0.00 0.51 -0.21 -0.55 8.42 8.17 3h5fA1 LYS 21 HA 0.01 0.05 0.51 -0.75 4.32 4.14 3h5fA1 LYS 21 HB2 0.00 0.10 0.14 -0.04 1.87 2.07 3h5fA1 LYS 21 HB3 0.00 -0.05 0.03 -0.04 1.79 1.73 3h5fA1 LYS 21 HG2 0.00 0.36 0.08 -0.04 1.46 1.86 3h5fA1 LYS 21 HG3 -0.00 -0.05 0.00 -0.04 1.46 1.37 3h5fA1 LYS 21 HD2 -0.00 -0.03 0.02 -0.04 1.69 1.64 3h5fA1 LYS 21 HD3 0.00 -0.04 -0.07 -0.04 1.68 1.52 3h5fA1 LYS 21 HE2 -0.00 0.04 -0.00 -0.04 2.99 2.99 3h5fA1 LYS 21 HE3 -0.00 -0.02 -0.01 -0.04 2.99 2.92 3h5fA1 LYS 22 H 0.01 0.49 -0.01 -0.55 8.42 8.36 3h5fA1 LYS 22 HA 0.01 0.04 0.52 -0.75 4.32 4.13 3h5fA1 LYS 22 HB2 0.01 0.02 0.21 -0.04 1.87 2.07 3h5fA1 LYS 22 HB3 0.01 -0.03 0.03 -0.04 1.79 1.75 3h5fA1 LYS 22 HG2 0.00 -0.03 0.06 -0.04 1.46 1.45 3h5fA1 LYS 22 HG3 0.00 0.14 0.11 -0.04 1.46 1.68 3h5fA1 LYS 22 HD2 0.00 -0.04 -0.02 -0.04 1.69 1.60 3h5fA1 LYS 22 HD3 0.00 -0.02 0.00 -0.04 1.68 1.62 3h5fA1 LYS 22 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.93 3h5fA1 LYS 22 HE3 0.00 0.04 -0.16 -0.04 2.99 2.83 3h5fA1 LEU 23 H 0.01 0.63 -0.09 -0.55 8.37 8.38 3h5fA1 LEU 23 HA 0.01 0.01 0.44 -0.75 4.35 4.06 3h5fA1 LEU 23 HB2 0.01 0.13 0.18 -0.04 1.64 1.92 3h5fA1 LEU 23 HB3 0.01 -0.02 -0.02 -0.04 1.64 1.57 3h5fA1 LEU 23 HG 0.01 -0.04 0.03 -0.04 1.64 1.60 3h5fA1 LEU 23 HD13 0.01 0.02 -0.00 -0.04 0.93 0.91 3h5fA1 LEU 23 HD23 0.01 -0.02 -0.03 -0.04 0.89 0.80 3h5fA1 GLU 24 H 0.03 0.44 -0.23 -0.55 8.60 8.30 3h5fA1 GLU 24 HA 0.11 -0.01 0.45 -0.75 4.29 4.09 3h5fA1 GLU 24 HB2 0.04 0.08 0.19 -0.04 2.09 2.35 3h5fA1 GLU 24 HB3 0.03 0.14 0.17 -0.04 1.99 2.29 3h5fA1 GLU 24 HG2 0.00 -0.03 0.01 -0.04 2.34 2.28 3h5fA1 GLU 24 HG3 0.05 -0.00 -0.06 -0.04 2.34 2.29 3h5fA1 ALA 25 H 0.04 0.45 -0.22 -0.55 8.40 8.12 3h5fA1 ALA 25 HA 0.06 0.01 0.37 -0.75 4.34 4.04 3h5fA1 ALA 25 HB3 0.02 0.03 0.12 -0.04 1.41 1.55 3h5fA1 LEU 26 H 0.04 0.53 -0.03 -0.55 8.37 8.36 3h5fA1 LEU 26 HA 0.02 0.11 0.36 -0.75 4.35 4.08 3h5fA1 LEU 26 HB2 0.01 0.06 0.15 -0.04 1.64 1.83 3h5fA1 LEU 26 HB3 0.01 -0.07 0.02 -0.04 1.64 1.56 3h5fA1 LEU 26 HG 0.01 0.16 0.08 -0.04 1.64 1.85 3h5fA1 LEU 26 HD13 0.01 -0.03 -0.03 -0.04 0.93 0.83 3h5fA1 LEU 26 HD23 0.01 0.00 0.01 -0.04 0.89 0.87 3h5fA1 GLU 27 H 0.04 0.51 -0.29 -0.55 8.60 8.31 3h5fA1 GLU 27 HA -0.07 -0.03 0.45 -0.75 4.29 3.88 3h5fA1 GLU 27 HB2 -0.04 -0.05 0.10 -0.04 2.09 2.07 3h5fA1 GLU 27 HB3 0.02 0.22 0.14 -0.04 1.99 2.32 3h5fA1 GLU 27 HG2 -0.66 0.02 -0.22 -0.04 2.34 1.44 3h5fA1 GLU 27 HG3 -0.18 -0.07 0.05 -0.04 2.34 2.09 3h5fA1 HIS 28 H 0.13 0.50 -0.44 -0.55 8.41 8.05 3h5fA1 HIS 28 HA -0.00 0.09 0.81 -0.75 4.63 4.78 3h5fA1 HIS 28 HB2 -0.00 0.15 0.14 -0.04 3.26 3.51 3h5fA1 HIS 28 HB3 -0.00 -0.11 0.19 -0.04 3.20 3.24 3h5fA1 HIS 28 HD2 -0.00 -0.05 0.02 -0.04 6.97 6.89 3h5fA1 HIS 28 HE1 -0.00 -0.07 -0.00 -0.04 7.75 7.64 3h5fA1 GLY 29 H 0.03 0.35 -0.47 -0.55 8.43 7.79 3h5fA1 GLY 29 HA2 0.01 0.04 0.13 -0.51 4.01 3.69 3h5fA1 GLY 29 HA3 0.03 0.09 0.37 -0.51 4.01 3.99