============================================================================= 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 -6.097 -0.025 23.443 -99.200 -91.000 TRP6 2 1.020 -5.897 0.950 21.312 -99.200 -91.000 HIS 27 0.900 25.741 8.128 5.225 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3h5gB1 GLU 1 HA 0.05 0.01 0.23 -0.75 4.29 3.82 3h5gB1 GLU 1 HB2 0.10 -0.03 0.07 -0.04 2.09 2.19 3h5gB1 GLU 1 HB3 0.09 0.03 -0.07 -0.04 1.99 2.01 3h5gB1 GLU 1 HG2 0.04 0.00 0.06 -0.04 2.34 2.40 3h5gB1 GLU 1 HG3 0.05 0.04 0.03 -0.04 2.34 2.41 3h5gB1 TRP 2 H 0.27 0.24 0.13 -0.55 7.97 8.07 3h5gB1 TRP 2 HA 0.00 0.10 0.47 -0.75 4.62 4.43 3h5gB1 TRP 2 HB2 0.00 0.05 0.14 -0.04 3.23 3.38 3h5gB1 TRP 2 HB3 0.00 -0.02 0.18 -0.04 3.23 3.36 3h5gB1 TRP 2 HD1 0.00 0.00 -0.03 -0.04 7.22 7.15 3h5gB1 TRP 2 HE1 0.00 0.03 -0.03 -0.04 10.20 10.16 3h5gB1 TRP 2 HE3 0.00 -0.00 0.06 -0.04 7.59 7.61 3h5gB1 TRP 2 HZ2 0.00 0.03 -0.01 -0.04 7.44 7.42 3h5gB1 TRP 2 HZ3 0.00 0.02 0.00 -0.04 7.13 7.12 3h5gB1 TRP 2 HH2 0.00 0.03 -0.00 -0.04 7.19 7.18 3h5gB1 GLU 3 H 0.10 0.17 -0.01 -0.55 8.60 8.32 3h5gB1 GLU 3 HA -0.30 0.07 0.41 -0.75 4.29 3.72 3h5gB1 GLU 3 HB2 -0.00 0.04 0.09 -0.04 2.09 2.18 3h5gB1 GLU 3 HB3 0.00 0.02 0.07 -0.04 1.99 2.05 3h5gB1 GLU 3 HG2 -0.06 0.01 -0.37 -0.04 2.34 1.88 3h5gB1 GLU 3 HG3 -0.07 0.00 -0.01 -0.04 2.34 2.22 3h5gB1 ALA 4 H -0.03 0.14 -0.41 -0.55 8.40 7.56 3h5gB1 ALA 4 HA -0.06 0.05 0.38 -0.75 4.34 3.96 3h5gB1 ALA 4 HB3 -0.01 0.05 0.06 -0.04 1.41 1.47 3h5gB1 LEU 5 H -0.09 0.45 -0.18 -0.55 8.37 8.01 3h5gB1 LEU 5 HA -0.08 0.03 0.50 -0.75 4.35 4.05 3h5gB1 LEU 5 HB2 -0.10 0.12 0.22 -0.04 1.64 1.84 3h5gB1 LEU 5 HB3 -0.09 -0.03 0.01 -0.04 1.64 1.49 3h5gB1 LEU 5 HG 0.01 -0.03 0.05 -0.04 1.64 1.62 3h5gB1 LEU 5 HD13 0.03 0.14 0.04 -0.04 0.93 1.10 3h5gB1 LEU 5 HD23 0.14 -0.01 -0.00 -0.04 0.89 0.97 3h5gB1 GLU 6 H -0.50 0.60 -0.02 -0.55 8.60 8.14 3h5gB1 GLU 6 HA -0.35 0.02 0.48 -0.75 4.29 3.69 3h5gB1 GLU 6 HB2 -0.49 0.07 0.17 -0.04 2.09 1.80 3h5gB1 GLU 6 HB3 -0.34 -0.03 0.02 -0.04 1.99 1.59 3h5gB1 GLU 6 HG2 -0.91 -0.02 0.05 -0.04 2.34 1.41 3h5gB1 GLU 6 HG3 -1.86 0.15 0.06 -0.04 2.34 0.65 3h5gB1 LYS 7 H -0.18 0.61 -0.15 -0.55 8.42 8.14 3h5gB1 LYS 7 HA -0.10 0.02 0.44 -0.75 4.32 3.93 3h5gB1 LYS 7 HB2 -0.08 0.07 0.12 -0.04 1.87 1.95 3h5gB1 LYS 7 HB3 -0.06 -0.04 0.05 -0.04 1.79 1.69 3h5gB1 LYS 7 HG2 -0.12 0.22 0.11 -0.04 1.46 1.62 3h5gB1 LYS 7 HG3 -0.07 -0.06 -0.02 -0.04 1.46 1.27 3h5gB1 LYS 7 HD2 -0.05 -0.00 0.00 -0.04 1.69 1.60 3h5gB1 LYS 7 HD3 -0.08 -0.02 -0.01 -0.04 1.68 1.53 3h5gB1 LYS 7 HE2 -0.06 0.00 -0.02 -0.04 2.99 2.88 3h5gB1 LYS 7 HE3 -0.10 -0.02 -0.01 -0.04 2.99 2.82 3h5gB1 LYS 8 H -0.09 0.57 -0.10 -0.55 8.42 8.24 3h5gB1 LYS 8 HA -0.04 0.01 0.55 -0.75 4.32 4.08 3h5gB1 LYS 8 HB2 -0.06 0.10 0.22 -0.04 1.87 2.09 3h5gB1 LYS 8 HB3 -0.04 -0.04 0.04 -0.04 1.79 1.71 3h5gB1 LYS 8 HG2 -0.03 -0.05 0.06 -0.04 1.46 1.40 3h5gB1 LYS 8 HG3 -0.04 0.13 0.11 -0.04 1.46 1.62 3h5gB1 LYS 8 HD2 -0.02 -0.00 -0.01 -0.04 1.69 1.61 3h5gB1 LYS 8 HD3 -0.02 -0.02 0.01 -0.04 1.68 1.61 3h5gB1 LYS 8 HE2 -0.02 -0.02 -0.00 -0.04 2.99 2.91 3h5gB1 LYS 8 HE3 -0.02 0.00 -0.03 -0.04 2.99 2.90 3h5gB1 LEU 9 H -0.09 0.59 -0.11 -0.55 8.37 8.21 3h5gB1 LEU 9 HA -0.04 0.01 0.48 -0.75 4.35 4.05 3h5gB1 LEU 9 HB2 -0.07 0.02 0.13 -0.04 1.64 1.68 3h5gB1 LEU 9 HB3 -0.10 0.11 0.17 -0.04 1.64 1.78 3h5gB1 LEU 9 HG -0.04 0.00 -0.16 -0.04 1.64 1.39 3h5gB1 LEU 9 HD13 -0.02 -0.02 0.06 -0.04 0.93 0.91 3h5gB1 LEU 9 HD23 -0.03 -0.01 -0.00 -0.04 0.89 0.80 3h5gB1 ALA 10 H -0.08 0.60 -0.07 -0.55 8.40 8.30 3h5gB1 ALA 10 HA -0.04 0.01 0.51 -0.75 4.34 4.06 3h5gB1 ALA 10 HB3 -0.06 0.01 0.13 -0.04 1.41 1.45 3h5gB1 ALA 11 H -0.04 0.61 -0.13 -0.55 8.40 8.29 3h5gB1 ALA 11 HA -0.02 -0.00 0.48 -0.75 4.34 4.05 3h5gB1 ALA 11 HB3 -0.03 0.01 0.13 -0.04 1.41 1.48 3h5gB1 LEU 12 H -0.03 0.66 -0.04 -0.55 8.37 8.42 3h5gB1 LEU 12 HA -0.02 -0.03 0.54 -0.75 4.35 4.09 3h5gB1 LEU 12 HB2 -0.02 0.11 0.20 -0.04 1.64 1.88 3h5gB1 LEU 12 HB3 -0.01 -0.05 0.02 -0.04 1.64 1.56 3h5gB1 LEU 12 HG -0.02 0.12 0.10 -0.04 1.64 1.79 3h5gB1 LEU 12 HD13 -0.02 -0.03 -0.04 -0.04 0.93 0.81 3h5gB1 LEU 12 HD23 -0.01 -0.02 0.03 -0.04 0.89 0.85 3h5gB1 GLU 13 H -0.02 0.56 -0.13 -0.55 8.60 8.46 3h5gB1 GLU 13 HA -0.01 0.00 0.48 -0.75 4.29 4.01 3h5gB1 GLU 13 HB2 -0.02 0.09 0.20 -0.04 2.09 2.32 3h5gB1 GLU 13 HB3 -0.01 -0.05 0.06 -0.04 1.99 1.95 3h5gB1 GLU 13 HG2 -0.01 -0.05 0.05 -0.04 2.34 2.29 3h5gB1 GLU 13 HG3 -0.02 0.09 0.08 -0.04 2.34 2.45 3h5gB1 SER 14 H -0.02 0.40 -0.21 -0.55 8.46 8.09 3h5gB1 SER 14 HA -0.01 0.02 0.44 -0.75 4.49 4.18 3h5gB1 SER 14 HB2 -0.01 0.07 0.15 -0.04 3.95 4.12 3h5gB1 SER 14 HB3 -0.01 -0.09 0.05 -0.04 3.93 3.83 3h5gB1 LYS 15 H -0.01 0.56 -0.07 -0.55 8.42 8.35 3h5gB1 LYS 15 HA -0.01 -0.04 0.39 -0.75 4.32 3.91 3h5gB1 LYS 15 HB2 -0.01 0.16 0.21 -0.04 1.87 2.19 3h5gB1 LYS 15 HB3 -0.01 -0.09 0.15 -0.04 1.79 1.80 3h5gB1 LYS 15 HG2 -0.01 -0.08 0.04 -0.04 1.46 1.37 3h5gB1 LYS 15 HG3 -0.01 0.28 0.09 -0.04 1.46 1.77 3h5gB1 LYS 15 HD2 -0.01 0.00 -0.03 -0.04 1.69 1.61 3h5gB1 LYS 15 HD3 -0.01 -0.04 0.03 -0.04 1.68 1.61 3h5gB1 LYS 15 HE2 -0.01 -0.03 -0.00 -0.04 2.99 2.91 3h5gB1 LYS 15 HE3 -0.01 0.01 -0.02 -0.04 2.99 2.93 3h5gB1 GLN 17 HA 0.00 -0.13 0.40 -0.75 4.36 3.88 3h5gB1 GLN 17 HB2 -0.00 0.15 0.18 -0.04 2.15 2.44 3h5gB1 GLN 17 HB3 -0.00 -0.08 -0.05 -0.04 2.02 1.85 3h5gB1 GLN 17 HG2 -0.00 -0.07 0.08 -0.04 2.40 2.36 3h5gB1 GLN 17 HG3 -0.00 0.03 0.14 -0.04 2.39 2.52 3h5gB1 GLN 17 HE21 -0.01 -0.05 -0.00 -0.04 6.97 6.88 3h5gB1 GLN 17 HE22 -0.00 0.03 0.03 -0.04 7.69 7.71 3h5gB1 ALA 18 H -0.00 0.69 -0.58 -0.55 8.40 7.96 3h5gB1 ALA 18 HA -0.00 -0.01 0.44 -0.75 4.34 4.01 3h5gB1 ALA 18 HB3 -0.00 0.00 0.10 -0.04 1.41 1.47 3h5gB1 LEU 19 H -0.00 0.77 0.27 -0.55 8.37 8.86 3h5gB1 LEU 19 HA -0.00 0.02 0.50 -0.75 4.35 4.12 3h5gB1 LEU 19 HB2 -0.00 0.14 0.14 -0.04 1.64 1.87 3h5gB1 LEU 19 HB3 -0.00 -0.05 0.02 -0.04 1.64 1.57 3h5gB1 LEU 19 HG -0.00 -0.05 0.06 -0.04 1.64 1.61 3h5gB1 LEU 19 HD13 -0.00 0.01 0.09 -0.04 0.93 0.98 3h5gB1 LEU 19 HD23 -0.00 -0.01 0.03 -0.04 0.89 0.87 3h5gB1 GLU 20 H 0.00 0.25 -0.17 -0.55 8.60 8.13 3h5gB1 GLU 20 HA 0.01 0.01 0.40 -0.75 4.29 3.96 3h5gB1 GLU 20 HB2 0.01 0.01 0.09 -0.04 2.09 2.15 3h5gB1 GLU 20 HB3 0.01 0.16 0.14 -0.04 1.99 2.26 3h5gB1 GLU 20 HG2 0.01 0.02 -0.00 -0.04 2.34 2.33 3h5gB1 GLU 20 HG3 0.02 -0.01 -0.21 -0.04 2.34 2.10 3h5gB1 LYS 21 H 0.01 0.55 -0.21 -0.55 8.42 8.21 3h5gB1 LYS 21 HA 0.02 -0.01 0.45 -0.75 4.32 4.02 3h5gB1 LYS 21 HB2 0.01 0.11 0.16 -0.04 1.87 2.10 3h5gB1 LYS 21 HB3 0.00 0.16 0.20 -0.04 1.79 2.12 3h5gB1 LYS 21 HG2 0.01 -0.04 -0.07 -0.04 1.46 1.32 3h5gB1 LYS 21 HG3 0.01 -0.04 0.05 -0.04 1.46 1.44 3h5gB1 LYS 21 HD2 0.00 -0.00 0.00 -0.04 1.69 1.65 3h5gB1 LYS 21 HD3 0.00 -0.04 -0.00 -0.04 1.68 1.60 3h5gB1 LYS 21 HE2 0.00 -0.00 -0.01 -0.04 2.99 2.94 3h5gB1 LYS 21 HE3 0.00 0.06 -0.03 -0.04 2.99 2.98 3h5gB1 LYS 22 H 0.00 0.48 -0.13 -0.55 8.42 8.22 3h5gB1 LYS 22 HA 0.01 0.02 0.47 -0.75 4.32 4.06 3h5gB1 LYS 22 HB2 -0.00 0.10 0.19 -0.04 1.87 2.12 3h5gB1 LYS 22 HB3 -0.00 -0.06 0.05 -0.04 1.79 1.74 3h5gB1 LYS 22 HG2 0.00 -0.06 0.04 -0.04 1.46 1.41 3h5gB1 LYS 22 HG3 0.00 0.26 0.10 -0.04 1.46 1.78 3h5gB1 LYS 22 HD2 -0.00 -0.03 0.02 -0.04 1.69 1.64 3h5gB1 LYS 22 HD3 -0.00 -0.02 0.00 -0.04 1.68 1.62 3h5gB1 LYS 22 HE2 -0.00 0.02 -0.01 -0.04 2.99 2.96 3h5gB1 LYS 22 HE3 -0.00 -0.01 0.01 -0.04 2.99 2.94 3h5gB1 LEU 23 H 0.00 0.59 -0.11 -0.55 8.37 8.30 3h5gB1 LEU 23 HA -0.02 0.00 0.48 -0.75 4.35 4.07 3h5gB1 LEU 23 HB2 -0.01 0.01 0.12 -0.04 1.64 1.72 3h5gB1 LEU 23 HB3 0.00 0.14 0.22 -0.04 1.64 1.95 3h5gB1 LEU 23 HG -0.03 -0.05 0.02 -0.04 1.64 1.55 3h5gB1 LEU 23 HD13 -0.01 -0.01 -0.01 -0.04 0.93 0.86 3h5gB1 LEU 23 HD23 -0.01 -0.00 -0.25 -0.04 0.89 0.59 3h5gB1 GLU 24 H 0.02 0.59 -0.14 -0.55 8.60 8.53 3h5gB1 GLU 24 HA 0.07 -0.00 0.41 -0.75 4.29 4.01 3h5gB1 GLU 24 HB2 0.06 0.13 0.17 -0.04 2.09 2.41 3h5gB1 GLU 24 HB3 0.15 -0.05 0.02 -0.04 1.99 2.06 3h5gB1 GLU 24 HG2 0.05 0.17 0.11 -0.04 2.34 2.63 3h5gB1 GLU 24 HG3 0.05 -0.04 -0.00 -0.04 2.34 2.31 3h5gB1 ALA 25 H 0.03 0.50 -0.16 -0.55 8.40 8.22 3h5gB1 ALA 25 HA 0.05 0.00 0.44 -0.75 4.34 4.08 3h5gB1 ALA 25 HB3 0.01 0.02 0.13 -0.04 1.41 1.54 3h5gB1 LEU 26 H -0.01 0.52 -0.20 -0.55 8.37 8.13 3h5gB1 LEU 26 HA -0.02 0.01 0.42 -0.75 4.35 4.01 3h5gB1 LEU 26 HB2 -0.02 0.02 0.13 -0.04 1.64 1.74 3h5gB1 LEU 26 HB3 -0.03 0.08 0.17 -0.04 1.64 1.81 3h5gB1 LEU 26 HG -0.03 0.01 -0.12 -0.04 1.64 1.46 3h5gB1 LEU 26 HD13 -0.01 -0.01 0.05 -0.04 0.93 0.91 3h5gB1 LEU 26 HD23 -0.02 -0.02 -0.00 -0.04 0.89 0.81 3h5gB1 GLU 27 H -0.10 0.60 -0.06 -0.55 8.60 8.49 3h5gB1 GLU 27 HA -0.15 0.02 0.41 -0.75 4.29 3.82 3h5gB1 GLU 27 HB2 -0.21 -0.00 0.11 -0.04 2.09 1.95 3h5gB1 GLU 27 HB3 -0.58 0.03 0.12 -0.04 1.99 1.53 3h5gB1 GLU 27 HG2 -0.80 0.01 -0.20 -0.04 2.34 1.31 3h5gB1 GLU 27 HG3 -0.24 -0.03 0.06 -0.04 2.34 2.08 3h5gB1 HIS 28 H -0.07 0.46 -0.15 -0.55 8.41 8.11 3h5gB1 HIS 28 HA -0.00 0.18 0.88 -0.75 4.63 4.93 3h5gB1 HIS 28 HB2 -0.00 0.08 -0.00 -0.04 3.26 3.30 3h5gB1 HIS 28 HB3 -0.00 -0.06 0.07 -0.04 3.20 3.16 3h5gB1 HIS 28 HD2 -0.00 0.04 0.07 -0.04 6.97 7.04 3h5gB1 HIS 28 HE1 -0.00 -0.03 -0.04 -0.04 7.75 7.64 3h5gB1 GLY 29 H 0.03 0.46 -0.12 -0.55 8.43 8.26 3h5gB1 GLY 29 HA2 0.04 0.09 0.43 -0.51 4.01 4.07 3h5gB1 GLY 29 HA3 0.03 0.04 0.23 -0.51 4.01 3.80