============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. HIS 4 0.900 -6.122 18.400 -3.242 -99.200 -91.000 TYR 8 0.840 5.331 5.608 3.061 -99.200 -91.000 TRP 12 1.040 -1.012 0.689 3.660 -99.200 -91.000 TRP6 12 1.020 -3.232 1.114 3.038 -99.200 -91.000 HIS 18 0.900 4.961 -5.584 -2.596 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rpwX20 LYS 1 HA 0.03 -0.17 0.24 -0.75 4.32 3.67 2rpwX20 LYS 1 HB2 0.02 0.04 0.15 -0.04 1.87 2.04 2rpwX20 LYS 1 HB3 0.03 -0.06 0.05 -0.04 1.79 1.77 2rpwX20 LYS 1 HG2 0.01 -0.03 0.05 -0.04 1.46 1.45 2rpwX20 LYS 1 HG3 0.01 0.03 0.05 -0.04 1.46 1.51 2rpwX20 LYS 1 HD2 0.01 -0.02 0.02 -0.04 1.69 1.65 2rpwX20 LYS 1 HD3 0.00 0.02 0.02 -0.04 1.68 1.68 2rpwX20 LYS 1 HE2 0.01 0.02 0.03 -0.04 2.99 3.00 2rpwX20 LYS 1 HE3 0.01 -0.00 0.04 -0.04 2.99 3.00 2rpwX20 LYS 2 H 0.04 -0.02 0.13 -0.55 8.42 8.01 2rpwX20 LYS 2 HA 0.04 0.53 0.50 -0.75 4.32 4.63 2rpwX20 LYS 2 HB2 0.02 -0.03 0.22 -0.04 1.87 2.05 2rpwX20 LYS 2 HB3 0.03 0.16 -0.04 -0.04 1.79 1.90 2rpwX20 LYS 2 HG2 0.02 0.00 -0.15 -0.04 1.46 1.29 2rpwX20 LYS 2 HG3 0.01 -0.04 -0.11 -0.04 1.46 1.28 2rpwX20 LYS 2 HD2 0.02 0.04 -0.05 -0.04 1.69 1.65 2rpwX20 LYS 2 HD3 0.00 -0.03 -0.04 -0.04 1.68 1.58 2rpwX20 LYS 2 HE2 -0.01 -0.03 0.02 -0.04 2.99 2.92 2rpwX20 LYS 2 HE3 0.01 0.04 0.05 -0.04 2.99 3.04 2rpwX20 SER 3 H 0.06 -0.10 0.15 -0.55 8.46 8.02 2rpwX20 SER 3 HA -0.02 0.29 0.94 -0.75 4.49 4.95 2rpwX20 SER 3 HB2 0.02 0.05 -0.00 -0.04 3.95 3.97 2rpwX20 SER 3 HB3 0.10 -0.08 0.14 -0.04 3.93 4.04 2rpwX20 HIS 4 H 0.17 -0.01 0.14 -0.55 8.41 8.17 2rpwX20 HIS 4 HA 0.01 0.22 0.69 -0.75 4.63 4.79 2rpwX20 HIS 4 HB2 0.01 -0.04 0.10 -0.04 3.26 3.29 2rpwX20 HIS 4 HB3 0.01 0.04 0.04 -0.04 3.20 3.24 2rpwX20 HIS 4 HD2 0.00 -0.06 -0.00 -0.04 6.97 6.87 2rpwX20 HIS 4 HE1 0.00 0.02 -0.00 -0.04 7.75 7.72 2rpwX20 THR 5 H 0.09 -0.01 -0.16 -0.55 8.28 7.65 2rpwX20 THR 5 HA 0.06 0.15 0.80 -0.75 4.39 4.64 2rpwX20 THR 5 HB 0.04 -0.04 -0.04 -0.04 4.32 4.24 2rpwX20 THR 5 HG23 0.05 0.02 -0.15 -0.04 1.22 1.09 2rpwX20 ALA 6 H 0.05 0.18 -0.01 -0.55 8.40 8.08 2rpwX20 ALA 6 HA 0.03 0.27 0.25 -0.75 4.34 4.14 2rpwX20 ALA 6 HB3 0.06 -0.01 0.04 -0.04 1.41 1.46 2rpwX20 SER 7 H 0.06 0.03 -0.08 -0.55 8.46 7.93 2rpwX20 SER 7 HA 0.04 -0.00 0.28 -0.75 4.49 4.05 2rpwX20 SER 7 HB2 0.05 0.33 -0.28 -0.04 3.95 4.02 2rpwX20 SER 7 HB3 0.02 -0.00 0.13 -0.04 3.93 4.04 2rpwX20 TYR 8 H 0.15 -0.02 -0.93 -0.55 8.29 6.94 2rpwX20 TYR 8 HA 0.05 0.08 0.49 -0.75 4.56 4.43 2rpwX20 TYR 8 HB2 0.01 0.16 -0.22 -0.04 3.06 2.97 2rpwX20 TYR 8 HB3 -0.01 0.04 0.11 -0.04 2.98 3.08 2rpwX20 TYR 8 HD2 0.04 -0.08 0.02 -0.04 7.15 7.09 2rpwX20 TYR 8 HE2 0.04 -0.01 -0.01 -0.04 6.85 6.83 2rpwX20 LEU 9 H 0.20 -0.19 0.13 -0.55 8.37 7.97 2rpwX20 LEU 9 HA 0.50 0.18 0.81 -0.75 4.35 5.08 2rpwX20 LEU 9 HB2 0.18 -0.03 0.00 -0.04 1.64 1.75 2rpwX20 LEU 9 HB3 0.44 0.07 0.10 -0.04 1.64 2.21 2rpwX20 LEU 9 HG 0.04 -0.10 -0.77 -0.04 1.64 0.77 2rpwX20 LEU 9 HD13 -0.08 0.02 -0.04 -0.04 0.93 0.80 2rpwX20 LEU 9 HD23 -0.45 0.06 0.12 -0.04 0.89 0.57 2rpwX20 ARG 10 H 0.16 -0.20 0.17 -0.55 8.46 8.04 2rpwX20 ARG 10 HA 0.09 0.20 0.55 -0.75 4.34 4.42 2rpwX20 ARG 10 HB2 0.05 0.14 0.10 -0.04 1.90 2.15 2rpwX20 ARG 10 HB3 0.08 -0.13 0.15 -0.04 1.80 1.85 2rpwX20 ARG 10 HG2 0.06 -0.04 -0.31 -0.04 1.67 1.34 2rpwX20 ARG 10 HG3 0.03 0.13 -0.17 -0.04 1.67 1.62 2rpwX20 ARG 10 HD2 0.03 0.10 -0.03 -0.04 3.22 3.28 2rpwX20 ARG 10 HD3 0.06 -0.31 -0.06 -0.04 3.22 2.87 2rpwX20 LEU 11 H 0.17 -0.11 -0.39 -0.55 8.37 7.49 2rpwX20 LEU 11 HA 0.00 0.29 0.80 -0.75 4.35 4.69 2rpwX20 LEU 11 HB2 0.10 -0.01 -0.08 -0.04 1.64 1.60 2rpwX20 LEU 11 HB3 0.03 0.08 -0.05 -0.04 1.64 1.66 2rpwX20 LEU 11 HG 0.01 -0.10 -0.22 -0.04 1.64 1.29 2rpwX20 LEU 11 HD13 -0.07 0.03 -0.05 -0.04 0.93 0.81 2rpwX20 LEU 11 HD23 -0.01 0.05 -0.06 -0.04 0.89 0.83 2rpwX20 TRP 12 H 0.38 -0.12 -0.32 -0.55 7.97 7.36 2rpwX20 TRP 12 HA 0.01 0.16 0.57 -0.75 4.62 4.61 2rpwX20 TRP 12 HB2 -0.01 0.15 0.15 -0.04 3.23 3.48 2rpwX20 TRP 12 HB3 0.03 -0.10 0.31 -0.04 3.23 3.42 2rpwX20 TRP 12 HD1 -0.04 0.03 0.06 -0.04 7.22 7.22 2rpwX20 TRP 12 HE1 -0.03 0.04 -0.01 -0.04 10.20 10.16 2rpwX20 TRP 12 HE3 0.00 -0.06 0.11 -0.04 7.59 7.60 2rpwX20 TRP 12 HZ2 -0.02 0.03 -0.02 -0.04 7.44 7.39 2rpwX20 TRP 12 HZ3 -0.01 0.01 -0.00 -0.04 7.13 7.09 2rpwX20 TRP 12 HH2 -0.01 0.03 -0.01 -0.04 7.19 7.16 2rpwX20 ALA 13 H 0.10 0.75 -0.01 -0.55 8.40 8.69 2rpwX20 ALA 13 HA -1.24 0.08 0.48 -0.75 4.34 2.91 2rpwX20 ALA 13 HB3 -0.21 0.04 0.09 -0.04 1.41 1.29 2rpwX20 LEU 14 H -0.17 0.04 -1.03 -0.55 8.37 6.67 2rpwX20 LEU 14 HA -0.14 0.16 0.80 -0.75 4.35 4.41 2rpwX20 LEU 14 HB2 -0.14 0.11 0.04 -0.04 1.64 1.61 2rpwX20 LEU 14 HB3 -0.13 -0.00 0.05 -0.04 1.64 1.52 2rpwX20 LEU 14 HG -0.05 0.02 -0.13 -0.04 1.64 1.44 2rpwX20 LEU 14 HD13 -0.01 -0.02 0.05 -0.04 0.93 0.92 2rpwX20 LEU 14 HD23 -0.03 0.01 -0.02 -0.04 0.89 0.81 2rpwX20 SER 15 H -0.29 0.21 -0.25 -0.55 8.46 7.58 2rpwX20 SER 15 HA -0.36 0.12 0.60 -0.75 4.49 4.11 2rpwX20 SER 15 HB2 -0.13 0.11 0.28 -0.04 3.95 4.17 2rpwX20 SER 15 HB3 -0.03 -0.00 0.08 -0.04 3.93 3.93 2rpwX20 LEU 16 H -0.47 0.52 0.05 -0.55 8.37 7.93 2rpwX20 LEU 16 HA -0.11 0.16 0.62 -0.75 4.35 4.26 2rpwX20 LEU 16 HB2 -0.17 0.02 0.08 -0.04 1.64 1.53 2rpwX20 LEU 16 HB3 -0.42 0.03 0.09 -0.04 1.64 1.31 2rpwX20 LEU 16 HG -0.37 0.03 -0.19 -0.04 1.64 1.07 2rpwX20 LEU 16 HD13 -0.18 -0.00 -0.14 -0.04 0.93 0.57 2rpwX20 LEU 16 HD23 -0.99 0.02 0.03 -0.04 0.89 -0.09 2rpwX20 ALA 17 H -0.21 0.05 -0.86 -0.55 8.40 6.83 2rpwX20 ALA 17 HA -0.06 0.12 0.67 -0.75 4.34 4.32 2rpwX20 ALA 17 HB3 -0.07 0.05 0.15 -0.04 1.41 1.50 2rpwX20 HIS 18 H 0.00 0.20 -0.62 -0.55 8.41 7.45 2rpwX20 HIS 18 HA -0.03 0.09 0.70 -0.75 4.63 4.64 2rpwX20 HIS 18 HB2 -0.03 0.20 0.21 -0.04 3.26 3.60 2rpwX20 HIS 18 HB3 -0.02 -0.03 0.08 -0.04 3.20 3.19 2rpwX20 HIS 18 HD2 0.00 -0.02 0.03 -0.04 6.97 6.93 2rpwX20 HIS 18 HE1 -0.01 -0.05 -0.02 -0.04 7.75 7.63 2rpwX20 ALA 19 H 0.02 0.14 -0.92 -0.55 8.40 7.09 2rpwX20 ALA 19 HA 0.01 0.20 0.69 -0.75 4.34 4.48 2rpwX20 ALA 19 HB3 -0.01 0.07 0.07 -0.04 1.41 1.50 2rpwX20 GLN 20 H 0.00 0.08 -0.62 -0.55 8.47 7.39 2rpwX20 GLN 20 HA -0.01 0.15 0.95 -0.75 4.36 4.69 2rpwX20 GLN 20 HB2 -0.02 0.05 0.24 -0.04 2.15 2.37 2rpwX20 GLN 20 HB3 -0.02 -0.03 0.06 -0.04 2.02 1.98 2rpwX20 GLN 20 HG2 -0.03 -0.01 0.03 -0.04 2.40 2.35 2rpwX20 GLN 20 HG3 -0.04 0.13 -0.09 -0.04 2.39 2.35 2rpwX20 GLN 20 HE21 -0.06 0.04 -0.07 -0.04 6.97 6.84 2rpwX20 GLN 20 HE22 -0.06 -0.02 -0.04 -0.04 7.69 7.53 2rpwX20 LEU 21 H 0.01 0.82 0.14 -0.55 8.37 8.79 2rpwX20 LEU 21 HA -0.02 0.03 0.61 -0.75 4.35 4.23 2rpwX20 LEU 21 HB2 -0.02 0.08 0.24 -0.04 1.64 1.90 2rpwX20 LEU 21 HB3 -0.03 -0.01 0.20 -0.04 1.64 1.76 2rpwX20 LEU 21 HG 0.01 0.00 0.08 -0.04 1.64 1.69 2rpwX20 LEU 21 HD13 0.04 -0.00 0.02 -0.04 0.93 0.94 2rpwX20 LEU 21 HD23 -0.01 -0.01 0.00 -0.04 0.89 0.83 2rpwX20 SER 22 H -0.02 0.27 -0.52 -0.55 8.46 7.64 2rpwX20 SER 22 HA -0.03 0.07 0.37 -0.75 4.49 4.14 2rpwX20 SER 22 HB2 -0.02 0.05 -0.46 -0.04 3.95 3.48 2rpwX20 SER 22 HB3 -0.02 -0.01 -0.08 -0.04 3.93 3.78 2rpwX20 SER 23 H -0.01 0.04 -0.24 -0.55 8.46 7.70 2rpwX20 SER 23 HA -0.01 0.12 0.30 -0.75 4.49 4.15 2rpwX20 SER 23 HB2 -0.01 -0.01 0.11 -0.04 3.95 4.00 2rpwX20 SER 23 HB3 -0.01 0.47 0.28 -0.04 3.93 4.63 2rpwX20 LYS 24 H -0.01 0.07 0.16 -0.55 8.42 8.08 2rpwX20 LYS 24 HA -0.01 0.29 0.89 -0.75 4.32 4.73 2rpwX20 LYS 24 HB2 -0.01 -0.03 0.04 -0.04 1.87 1.83 2rpwX20 LYS 24 HB3 -0.01 0.02 0.10 -0.04 1.79 1.87 2rpwX20 LYS 24 HG2 -0.01 -0.08 -0.15 -0.04 1.46 1.18 2rpwX20 LYS 24 HG3 -0.01 -0.01 -0.01 -0.04 1.46 1.39 2rpwX20 LYS 24 HD2 -0.01 0.19 -0.08 -0.04 1.69 1.75 2rpwX20 LYS 24 HD3 -0.00 -0.02 -0.06 -0.04 1.68 1.56 2rpwX20 LYS 24 HE2 -0.00 0.01 0.05 -0.04 2.99 3.01 2rpwX20 LYS 24 HE3 -0.00 0.00 0.02 -0.04 2.99 2.97 2rpwX20 LYS 25 H -0.01 -0.06 -0.12 -0.55 8.42 7.68 2rpwX20 LYS 25 HA -0.01 0.28 0.71 -0.75 4.32 4.55 2rpwX20 LYS 25 HB2 -0.01 0.02 0.06 -0.04 1.87 1.90 2rpwX20 LYS 25 HB3 -0.01 0.03 0.03 -0.04 1.79 1.80 2rpwX20 LYS 25 HG2 -0.01 0.08 -0.12 -0.04 1.46 1.37 2rpwX20 LYS 25 HG3 -0.01 -0.10 -0.18 -0.04 1.46 1.13 2rpwX20 LYS 25 HD2 -0.01 0.00 -0.02 -0.04 1.69 1.63 2rpwX20 LYS 25 HD3 -0.01 0.01 -0.02 -0.04 1.68 1.62 2rpwX20 LYS 25 HE2 -0.01 -0.02 -0.03 -0.04 2.99 2.89 2rpwX20 LYS 25 HE3 -0.01 -0.00 -0.02 -0.04 2.99 2.92