============================================================================= 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 -8.877 12.561 -5.345 -99.200 -91.000 TYR 8 0.840 5.754 4.372 2.165 -99.200 -91.000 TRP 12 1.040 -1.476 0.331 3.312 -99.200 -91.000 TRP6 12 1.020 -3.665 0.471 2.496 -99.200 -91.000 HIS 18 0.900 5.439 -5.580 -1.213 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rpwX6 LYS 1 HA 0.03 -0.14 0.21 -0.75 4.32 3.66 2rpwX6 LYS 1 HB2 0.02 0.03 0.07 -0.04 1.87 1.94 2rpwX6 LYS 1 HB3 0.01 0.04 0.14 -0.04 1.79 1.94 2rpwX6 LYS 1 HG2 0.02 0.05 0.01 -0.04 1.46 1.50 2rpwX6 LYS 1 HG3 0.02 -0.08 -0.14 -0.04 1.46 1.22 2rpwX6 LYS 1 HD2 0.04 0.02 -0.02 -0.04 1.69 1.69 2rpwX6 LYS 1 HD3 0.04 -0.10 0.01 -0.04 1.68 1.60 2rpwX6 LYS 1 HE2 0.02 0.01 0.02 -0.04 2.99 3.00 2rpwX6 LYS 1 HE3 0.02 0.04 0.01 -0.04 2.99 3.01 2rpwX6 LYS 2 H 0.03 0.02 -0.01 -0.55 8.42 7.91 2rpwX6 LYS 2 HA -0.00 0.26 0.83 -0.75 4.32 4.66 2rpwX6 LYS 2 HB2 0.02 -0.13 0.11 -0.04 1.87 1.82 2rpwX6 LYS 2 HB3 0.00 0.04 0.13 -0.04 1.79 1.92 2rpwX6 LYS 2 HG2 0.01 0.06 -0.43 -0.04 1.46 1.06 2rpwX6 LYS 2 HG3 0.01 -0.04 -0.05 -0.04 1.46 1.34 2rpwX6 LYS 2 HD2 0.00 -0.05 0.02 -0.04 1.69 1.62 2rpwX6 LYS 2 HD3 0.00 0.20 0.13 -0.04 1.68 1.98 2rpwX6 LYS 2 HE2 0.01 0.06 -0.06 -0.04 2.99 2.95 2rpwX6 LYS 2 HE3 0.01 -0.06 -0.03 -0.04 2.99 2.87 2rpwX6 SER 3 H -0.01 0.20 -0.10 -0.55 8.46 8.00 2rpwX6 SER 3 HA -0.10 0.04 0.26 -0.75 4.49 3.93 2rpwX6 SER 3 HB2 -0.07 -0.01 -0.09 -0.04 3.95 3.74 2rpwX6 SER 3 HB3 -0.10 0.16 -0.12 -0.04 3.93 3.83 2rpwX6 HIS 4 H 0.05 -0.08 -0.27 -0.55 8.41 7.56 2rpwX6 HIS 4 HA 0.01 -0.13 0.23 -0.75 4.63 3.99 2rpwX6 HIS 4 HB2 0.01 0.05 0.09 -0.04 3.26 3.37 2rpwX6 HIS 4 HB3 0.01 -0.05 0.05 -0.04 3.20 3.17 2rpwX6 HIS 4 HD2 0.01 -0.08 -0.18 -0.04 6.97 6.68 2rpwX6 HIS 4 HE1 0.01 -0.02 0.02 -0.04 7.75 7.72 2rpwX6 THR 5 H 0.05 -0.06 -0.16 -0.55 8.28 7.55 2rpwX6 THR 5 HA 0.02 0.25 0.55 -0.75 4.39 4.47 2rpwX6 THR 5 HB 0.01 0.23 0.05 -0.04 4.32 4.57 2rpwX6 THR 5 HG23 0.04 -0.03 0.04 -0.04 1.22 1.22 2rpwX6 ALA 6 H 0.07 0.18 0.04 -0.55 8.40 8.14 2rpwX6 ALA 6 HA 0.05 0.11 0.42 -0.75 4.34 4.17 2rpwX6 ALA 6 HB3 0.04 0.07 -0.04 -0.04 1.41 1.43 2rpwX6 SER 7 H 0.06 0.26 0.10 -0.55 8.46 8.33 2rpwX6 SER 7 HA 0.05 0.10 0.31 -0.75 4.49 4.21 2rpwX6 SER 7 HB2 0.07 -0.02 0.14 -0.04 3.95 4.10 2rpwX6 SER 7 HB3 0.03 0.08 0.07 -0.04 3.93 4.08 2rpwX6 TYR 8 H 0.17 0.13 -0.20 -0.55 8.29 7.84 2rpwX6 TYR 8 HA 0.05 0.21 0.97 -0.75 4.56 5.04 2rpwX6 TYR 8 HB2 0.03 0.02 -0.01 -0.04 3.06 3.05 2rpwX6 TYR 8 HB3 0.03 0.04 0.14 -0.04 2.98 3.15 2rpwX6 TYR 8 HD2 0.05 -0.07 -0.01 -0.04 7.15 7.08 2rpwX6 TYR 8 HE2 0.05 0.01 -0.07 -0.04 6.85 6.80 2rpwX6 LEU 9 H 0.20 0.44 -0.24 -0.55 8.37 8.22 2rpwX6 LEU 9 HA 0.37 0.12 0.71 -0.75 4.35 4.80 2rpwX6 LEU 9 HB2 0.11 0.03 -0.05 -0.04 1.64 1.69 2rpwX6 LEU 9 HB3 0.17 0.05 0.07 -0.04 1.64 1.89 2rpwX6 LEU 9 HG 0.01 -0.19 -0.64 -0.04 1.64 0.78 2rpwX6 LEU 9 HD13 -0.16 0.02 -0.07 -0.04 0.93 0.68 2rpwX6 LEU 9 HD23 -0.30 0.09 0.12 -0.04 0.89 0.76 2rpwX6 ARG 10 H 0.16 0.50 0.21 -0.55 8.46 8.78 2rpwX6 ARG 10 HA 0.10 0.13 0.59 -0.75 4.34 4.41 2rpwX6 ARG 10 HB2 0.11 0.10 0.22 -0.04 1.90 2.29 2rpwX6 ARG 10 HB3 0.06 0.07 -0.03 -0.04 1.80 1.87 2rpwX6 ARG 10 HG2 0.04 0.06 0.05 -0.04 1.67 1.78 2rpwX6 ARG 10 HG3 0.07 -0.13 0.12 -0.04 1.67 1.69 2rpwX6 ARG 10 HD2 0.04 0.01 -0.02 -0.04 3.22 3.21 2rpwX6 ARG 10 HD3 0.06 -0.14 -0.30 -0.04 3.22 2.80 2rpwX6 LEU 11 H 0.21 0.16 -0.14 -0.55 8.37 8.04 2rpwX6 LEU 11 HA 0.03 0.20 0.43 -0.75 4.35 4.25 2rpwX6 LEU 11 HB2 0.37 0.00 -0.04 -0.04 1.64 1.93 2rpwX6 LEU 11 HB3 0.15 0.05 0.01 -0.04 1.64 1.81 2rpwX6 LEU 11 HG 0.05 -0.01 0.02 -0.04 1.64 1.66 2rpwX6 LEU 11 HD13 -0.09 0.02 0.00 -0.04 0.93 0.81 2rpwX6 LEU 11 HD23 0.02 0.03 -0.09 -0.04 0.89 0.80 2rpwX6 TRP 12 H 0.34 -0.09 -0.57 -0.55 7.97 7.10 2rpwX6 TRP 12 HA -0.07 0.12 0.67 -0.75 4.62 4.59 2rpwX6 TRP 12 HB2 -0.12 0.17 0.21 -0.04 3.23 3.45 2rpwX6 TRP 12 HB3 -0.03 -0.00 0.30 -0.04 3.23 3.45 2rpwX6 TRP 12 HD1 -0.09 0.02 0.06 -0.04 7.22 7.17 2rpwX6 TRP 12 HE1 -0.04 0.04 -0.02 -0.04 10.20 10.14 2rpwX6 TRP 12 HE3 -0.02 0.14 0.04 -0.04 7.59 7.71 2rpwX6 TRP 12 HZ2 -0.02 0.02 -0.03 -0.04 7.44 7.37 2rpwX6 TRP 12 HZ3 -0.01 0.03 -0.02 -0.04 7.13 7.09 2rpwX6 TRP 12 HH2 -0.02 0.03 -0.03 -0.04 7.19 7.14 2rpwX6 ALA 13 H 0.11 0.80 -0.18 -0.55 8.40 8.58 2rpwX6 ALA 13 HA -1.16 0.04 0.44 -0.75 4.34 2.90 2rpwX6 ALA 13 HB3 -0.16 0.05 0.15 -0.04 1.41 1.40 2rpwX6 LEU 14 H -0.25 -0.02 -1.43 -0.55 8.37 6.12 2rpwX6 LEU 14 HA -0.23 0.14 0.63 -0.75 4.35 4.14 2rpwX6 LEU 14 HB2 -0.16 0.06 0.01 -0.04 1.64 1.51 2rpwX6 LEU 14 HB3 -0.18 0.01 0.04 -0.04 1.64 1.47 2rpwX6 LEU 14 HG -0.08 0.14 -0.31 -0.04 1.64 1.34 2rpwX6 LEU 14 HD13 -0.02 -0.04 -0.10 -0.04 0.93 0.72 2rpwX6 LEU 14 HD23 -0.08 0.04 0.02 -0.04 0.89 0.83 2rpwX6 SER 15 H -0.32 0.18 -0.01 -0.55 8.46 7.77 2rpwX6 SER 15 HA -0.56 0.16 0.79 -0.75 4.49 4.13 2rpwX6 SER 15 HB2 -0.09 -0.01 0.29 -0.04 3.95 4.09 2rpwX6 SER 15 HB3 -0.00 -0.00 0.09 -0.04 3.93 3.97 2rpwX6 LEU 16 H -0.58 0.90 0.28 -0.55 8.37 8.43 2rpwX6 LEU 16 HA -0.18 0.17 0.65 -0.75 4.35 4.24 2rpwX6 LEU 16 HB2 -0.30 0.02 0.07 -0.04 1.64 1.39 2rpwX6 LEU 16 HB3 -1.14 0.12 0.12 -0.04 1.64 0.70 2rpwX6 LEU 16 HG -0.46 0.02 -0.45 -0.04 1.64 0.70 2rpwX6 LEU 16 HD13 -0.18 0.00 -0.11 -0.04 0.93 0.59 2rpwX6 LEU 16 HD23 -1.16 -0.01 -0.04 -0.04 0.89 -0.35 2rpwX6 ALA 17 H -0.35 0.05 -0.72 -0.55 8.40 6.82 2rpwX6 ALA 17 HA -0.13 0.12 0.64 -0.75 4.34 4.21 2rpwX6 ALA 17 HB3 -0.16 0.06 0.09 -0.04 1.41 1.36 2rpwX6 HIS 18 H -0.14 0.08 -1.10 -0.55 8.41 6.70 2rpwX6 HIS 18 HA -0.04 0.12 0.63 -0.75 4.63 4.58 2rpwX6 HIS 18 HB2 -0.04 0.31 0.15 -0.04 3.26 3.64 2rpwX6 HIS 18 HB3 -0.02 -0.03 0.11 -0.04 3.20 3.22 2rpwX6 HIS 18 HD2 -0.03 -0.02 -0.02 -0.04 6.97 6.85 2rpwX6 HIS 18 HE1 0.02 -0.06 -0.02 -0.04 7.75 7.65 2rpwX6 ALA 19 H -0.02 0.12 -0.87 -0.55 8.40 7.09 2rpwX6 ALA 19 HA 0.01 0.22 0.39 -0.75 4.34 4.21 2rpwX6 ALA 19 HB3 -0.01 0.04 0.00 -0.04 1.41 1.41 2rpwX6 GLN 20 H -0.03 0.04 -0.28 -0.55 8.47 7.66 2rpwX6 GLN 20 HA -0.03 0.23 0.97 -0.75 4.36 4.77 2rpwX6 GLN 20 HB2 -0.08 -0.05 0.19 -0.04 2.15 2.17 2rpwX6 GLN 20 HB3 -0.05 0.02 0.06 -0.04 2.02 2.00 2rpwX6 GLN 20 HG2 -0.09 0.17 -0.24 -0.04 2.40 2.20 2rpwX6 GLN 20 HG3 -0.12 -0.02 -0.15 -0.04 2.39 2.05 2rpwX6 GLN 20 HE21 -0.04 -0.01 -0.02 -0.04 6.97 6.86 2rpwX6 GLN 20 HE22 -0.08 -0.02 -0.07 -0.04 7.69 7.48 2rpwX6 LEU 21 H -0.02 0.70 0.25 -0.55 8.37 8.75 2rpwX6 LEU 21 HA -0.01 0.11 0.87 -0.75 4.35 4.56 2rpwX6 LEU 21 HB2 0.00 0.12 0.17 -0.04 1.64 1.89 2rpwX6 LEU 21 HB3 -0.00 0.02 0.23 -0.04 1.64 1.85 2rpwX6 LEU 21 HG -0.04 -0.11 -0.04 -0.04 1.64 1.41 2rpwX6 LEU 21 HD13 -0.03 0.01 0.05 -0.04 0.93 0.91 2rpwX6 LEU 21 HD23 -0.02 0.02 0.01 -0.04 0.89 0.86 2rpwX6 SER 22 H -0.00 -0.09 -0.83 -0.55 8.46 7.00 2rpwX6 SER 22 HA -0.00 0.11 0.35 -0.75 4.49 4.20 2rpwX6 SER 22 HB2 0.03 0.07 -0.38 -0.04 3.95 3.63 2rpwX6 SER 22 HB3 -0.01 0.02 0.13 -0.04 3.93 4.03 2rpwX6 SER 23 H -0.01 -0.10 -0.28 -0.55 8.46 7.53 2rpwX6 SER 23 HA -0.01 0.27 0.74 -0.75 4.49 4.74 2rpwX6 SER 23 HB2 -0.01 0.04 0.02 -0.04 3.95 3.97 2rpwX6 SER 23 HB3 -0.01 0.35 -0.06 -0.04 3.93 4.16 2rpwX6 LYS 24 H -0.01 0.09 0.06 -0.55 8.42 8.01 2rpwX6 LYS 24 HA -0.01 0.18 0.36 -0.75 4.32 4.11 2rpwX6 LYS 24 HB2 -0.01 -0.02 -0.01 -0.04 1.87 1.79 2rpwX6 LYS 24 HB3 -0.01 0.01 0.17 -0.04 1.79 1.93 2rpwX6 LYS 24 HG2 -0.01 0.02 -0.48 -0.04 1.46 0.96 2rpwX6 LYS 24 HG3 -0.00 -0.03 -0.04 -0.04 1.46 1.34 2rpwX6 LYS 24 HD2 -0.00 -0.06 0.06 -0.04 1.69 1.64 2rpwX6 LYS 24 HD3 -0.01 0.12 0.21 -0.04 1.68 1.97 2rpwX6 LYS 24 HE2 -0.00 -0.03 0.03 -0.04 2.99 2.95 2rpwX6 LYS 24 HE3 -0.00 0.07 0.02 -0.04 2.99 3.03 2rpwX6 LYS 25 H -0.01 -0.05 -0.10 -0.55 8.42 7.71 2rpwX6 LYS 25 HA -0.01 0.22 0.57 -0.75 4.32 4.35 2rpwX6 LYS 25 HB2 -0.01 0.05 -0.27 -0.04 1.87 1.60 2rpwX6 LYS 25 HB3 -0.01 0.13 0.08 -0.04 1.79 1.94 2rpwX6 LYS 25 HG2 -0.01 0.00 0.02 -0.04 1.46 1.43 2rpwX6 LYS 25 HG3 -0.01 0.00 0.06 -0.04 1.46 1.47 2rpwX6 LYS 25 HD2 -0.01 0.01 0.07 -0.04 1.69 1.72 2rpwX6 LYS 25 HD3 -0.01 0.03 0.02 -0.04 1.68 1.68 2rpwX6 LYS 25 HE2 -0.01 -0.00 0.02 -0.04 2.99 2.96 2rpwX6 LYS 25 HE3 -0.01 -0.01 0.01 -0.04 2.99 2.94