============================================================================= 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 -1.672 17.059 -5.063 -99.200 -91.000 TYR 8 0.840 4.452 4.330 2.115 -99.200 -91.000 TRP 12 1.040 -2.041 0.830 2.588 -99.200 -91.000 TRP6 12 1.020 -4.114 1.104 1.537 -99.200 -91.000 HIS 18 0.900 5.377 -5.332 -1.958 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rpwX5 LYS 1 HA -0.00 -0.00 0.20 -0.75 4.32 3.76 2rpwX5 LYS 1 HB2 -0.00 0.01 -0.02 -0.04 1.87 1.82 2rpwX5 LYS 1 HB3 0.01 -0.21 0.10 -0.04 1.79 1.65 2rpwX5 LYS 1 HG2 -0.03 0.02 0.06 -0.04 1.46 1.47 2rpwX5 LYS 1 HG3 -0.04 0.06 0.04 -0.04 1.46 1.48 2rpwX5 LYS 1 HD2 -0.11 0.06 0.01 -0.04 1.69 1.62 2rpwX5 LYS 1 HD3 -0.16 0.01 -0.00 -0.04 1.68 1.49 2rpwX5 LYS 1 HE2 -0.31 0.06 0.01 -0.04 2.99 2.72 2rpwX5 LYS 1 HE3 -0.10 -0.17 0.04 -0.04 2.99 2.71 2rpwX5 LYS 2 H 0.04 0.01 0.17 -0.55 8.42 8.08 2rpwX5 LYS 2 HA 0.00 0.28 0.89 -0.75 4.32 4.74 2rpwX5 LYS 2 HB2 -0.01 0.00 0.04 -0.04 1.87 1.86 2rpwX5 LYS 2 HB3 -0.01 0.11 -0.05 -0.04 1.79 1.80 2rpwX5 LYS 2 HG2 0.02 -0.04 0.13 -0.04 1.46 1.53 2rpwX5 LYS 2 HG3 0.03 -0.01 -0.06 -0.04 1.46 1.38 2rpwX5 LYS 2 HD2 0.01 0.00 -0.03 -0.04 1.69 1.63 2rpwX5 LYS 2 HD3 0.00 0.06 -0.00 -0.04 1.68 1.70 2rpwX5 LYS 2 HE2 0.02 0.01 0.02 -0.04 2.99 3.00 2rpwX5 LYS 2 HE3 0.03 -0.03 -0.01 -0.04 2.99 2.94 2rpwX5 SER 3 H 0.08 0.02 0.19 -0.55 8.46 8.20 2rpwX5 SER 3 HA 0.04 0.08 0.50 -0.75 4.49 4.35 2rpwX5 SER 3 HB2 0.02 0.09 0.05 -0.04 3.95 4.06 2rpwX5 SER 3 HB3 0.06 0.02 0.09 -0.04 3.93 4.07 2rpwX5 HIS 4 H 0.21 -0.04 -0.11 -0.55 8.41 7.93 2rpwX5 HIS 4 HA 0.01 0.21 0.55 -0.75 4.63 4.64 2rpwX5 HIS 4 HB2 0.00 -0.04 -0.00 -0.04 3.26 3.18 2rpwX5 HIS 4 HB3 0.00 0.09 -0.00 -0.04 3.20 3.25 2rpwX5 HIS 4 HD2 0.00 0.05 -0.00 -0.04 6.97 6.97 2rpwX5 HIS 4 HE1 0.01 0.01 -0.02 -0.04 7.75 7.70 2rpwX5 THR 5 H 0.08 -0.13 -0.53 -0.55 8.28 7.15 2rpwX5 THR 5 HA 0.04 0.16 0.43 -0.75 4.39 4.27 2rpwX5 THR 5 HB 0.01 0.04 0.02 -0.04 4.32 4.35 2rpwX5 THR 5 HG23 0.02 -0.00 -0.04 -0.04 1.22 1.16 2rpwX5 ALA 6 H 0.01 0.14 0.02 -0.55 8.40 8.03 2rpwX5 ALA 6 HA 0.02 0.11 0.28 -0.75 4.34 4.01 2rpwX5 ALA 6 HB3 -0.01 0.01 0.09 -0.04 1.41 1.45 2rpwX5 SER 7 H 0.04 0.15 -0.18 -0.55 8.46 7.93 2rpwX5 SER 7 HA 0.03 -0.02 0.31 -0.75 4.49 4.06 2rpwX5 SER 7 HB2 0.02 0.27 -0.10 -0.04 3.95 4.10 2rpwX5 SER 7 HB3 -0.00 -0.08 0.20 -0.04 3.93 4.00 2rpwX5 TYR 8 H 0.13 0.04 -0.36 -0.55 8.29 7.56 2rpwX5 TYR 8 HA 0.04 0.04 0.55 -0.75 4.56 4.44 2rpwX5 TYR 8 HB2 0.01 0.28 -0.25 -0.04 3.06 3.06 2rpwX5 TYR 8 HB3 0.00 -0.01 0.04 -0.04 2.98 2.98 2rpwX5 TYR 8 HD2 0.06 -0.09 -0.14 -0.04 7.15 6.94 2rpwX5 TYR 8 HE2 0.05 -0.01 -0.14 -0.04 6.85 6.71 2rpwX5 LEU 9 H 0.22 0.05 0.14 -0.55 8.37 8.23 2rpwX5 LEU 9 HA 0.43 0.22 0.85 -0.75 4.35 5.10 2rpwX5 LEU 9 HB2 0.13 -0.03 0.03 -0.04 1.64 1.72 2rpwX5 LEU 9 HB3 0.19 0.09 0.04 -0.04 1.64 1.92 2rpwX5 LEU 9 HG 0.02 -0.22 -0.78 -0.04 1.64 0.61 2rpwX5 LEU 9 HD13 -0.08 0.03 -0.02 -0.04 0.93 0.81 2rpwX5 LEU 9 HD23 -0.44 0.08 0.11 -0.04 0.89 0.60 2rpwX5 ARG 10 H 0.16 0.10 0.16 -0.55 8.46 8.33 2rpwX5 ARG 10 HA 0.11 0.17 0.54 -0.75 4.34 4.41 2rpwX5 ARG 10 HB2 0.08 -0.08 0.07 -0.04 1.90 1.93 2rpwX5 ARG 10 HB3 0.05 0.13 0.00 -0.04 1.80 1.94 2rpwX5 ARG 10 HG2 0.04 0.12 0.04 -0.04 1.67 1.82 2rpwX5 ARG 10 HG3 0.07 0.00 0.10 -0.04 1.67 1.80 2rpwX5 ARG 10 HD2 0.03 0.13 0.05 -0.04 3.22 3.39 2rpwX5 ARG 10 HD3 0.09 -0.32 0.08 -0.04 3.22 3.02 2rpwX5 LEU 11 H 0.19 -0.02 -0.23 -0.55 8.37 7.77 2rpwX5 LEU 11 HA 0.03 0.24 0.58 -0.75 4.35 4.44 2rpwX5 LEU 11 HB2 0.11 -0.01 -0.04 -0.04 1.64 1.65 2rpwX5 LEU 11 HB3 0.04 0.08 -0.03 -0.04 1.64 1.69 2rpwX5 LEU 11 HG -0.01 -0.07 -0.07 -0.04 1.64 1.45 2rpwX5 LEU 11 HD13 -0.14 0.04 -0.02 -0.04 0.93 0.77 2rpwX5 LEU 11 HD23 -0.01 0.03 -0.10 -0.04 0.89 0.78 2rpwX5 TRP 12 H 0.45 -0.09 -0.44 -0.55 7.97 7.33 2rpwX5 TRP 12 HA 0.01 0.13 0.56 -0.75 4.62 4.56 2rpwX5 TRP 12 HB2 -0.18 0.16 0.13 -0.04 3.23 3.29 2rpwX5 TRP 12 HB3 -0.01 -0.12 0.28 -0.04 3.23 3.33 2rpwX5 TRP 12 HD1 -0.11 0.02 0.05 -0.04 7.22 7.14 2rpwX5 TRP 12 HE1 -0.05 0.03 -0.02 -0.04 10.20 10.13 2rpwX5 TRP 12 HE3 -0.01 0.06 0.10 -0.04 7.59 7.71 2rpwX5 TRP 12 HZ2 -0.02 0.03 -0.02 -0.04 7.44 7.38 2rpwX5 TRP 12 HZ3 -0.01 -0.00 -0.02 -0.04 7.13 7.07 2rpwX5 TRP 12 HH2 -0.01 0.02 -0.02 -0.04 7.19 7.14 2rpwX5 ALA 13 H 0.11 0.78 -0.13 -0.55 8.40 8.61 2rpwX5 ALA 13 HA -1.25 0.06 0.44 -0.75 4.34 2.84 2rpwX5 ALA 13 HB3 -0.21 0.04 0.10 -0.04 1.41 1.29 2rpwX5 LEU 14 H -0.16 0.07 -1.03 -0.55 8.37 6.70 2rpwX5 LEU 14 HA -0.15 0.16 0.78 -0.75 4.35 4.39 2rpwX5 LEU 14 HB2 -0.12 0.11 0.06 -0.04 1.64 1.65 2rpwX5 LEU 14 HB3 -0.10 -0.01 0.06 -0.04 1.64 1.56 2rpwX5 LEU 14 HG -0.05 0.11 -0.09 -0.04 1.64 1.57 2rpwX5 LEU 14 HD13 -0.00 -0.03 -0.02 -0.04 0.93 0.83 2rpwX5 LEU 14 HD23 -0.03 0.02 -0.03 -0.04 0.89 0.80 2rpwX5 SER 15 H -0.27 0.21 -0.18 -0.55 8.46 7.67 2rpwX5 SER 15 HA -0.44 0.13 0.64 -0.75 4.49 4.06 2rpwX5 SER 15 HB2 -0.10 0.07 0.30 -0.04 3.95 4.18 2rpwX5 SER 15 HB3 -0.02 -0.00 0.07 -0.04 3.93 3.94 2rpwX5 LEU 16 H -0.44 0.59 0.11 -0.55 8.37 8.08 2rpwX5 LEU 16 HA -0.11 0.15 0.55 -0.75 4.35 4.18 2rpwX5 LEU 16 HB2 -0.16 0.02 0.08 -0.04 1.64 1.54 2rpwX5 LEU 16 HB3 -0.41 0.03 0.10 -0.04 1.64 1.33 2rpwX5 LEU 16 HG -0.34 0.03 -0.28 -0.04 1.64 1.01 2rpwX5 LEU 16 HD13 -0.17 -0.00 -0.12 -0.04 0.93 0.60 2rpwX5 LEU 16 HD23 -0.99 0.04 0.03 -0.04 0.89 -0.07 2rpwX5 ALA 17 H -0.22 0.06 -0.87 -0.55 8.40 6.83 2rpwX5 ALA 17 HA -0.07 0.12 0.73 -0.75 4.34 4.37 2rpwX5 ALA 17 HB3 -0.09 0.05 0.11 -0.04 1.41 1.44 2rpwX5 HIS 18 H -0.02 0.18 -0.62 -0.55 8.41 7.41 2rpwX5 HIS 18 HA -0.03 0.10 0.71 -0.75 4.63 4.66 2rpwX5 HIS 18 HB2 -0.02 0.28 0.21 -0.04 3.26 3.69 2rpwX5 HIS 18 HB3 -0.01 -0.04 0.06 -0.04 3.20 3.17 2rpwX5 HIS 18 HD2 0.01 -0.03 0.04 -0.04 6.97 6.95 2rpwX5 HIS 18 HE1 -0.01 -0.06 -0.01 -0.04 7.75 7.63 2rpwX5 ALA 19 H 0.02 0.13 -0.84 -0.55 8.40 7.16 2rpwX5 ALA 19 HA 0.01 0.20 0.70 -0.75 4.34 4.50 2rpwX5 ALA 19 HB3 0.00 0.06 0.02 -0.04 1.41 1.45 2rpwX5 GLN 20 H -0.00 -0.03 -0.31 -0.55 8.47 7.57 2rpwX5 GLN 20 HA -0.02 0.15 0.89 -0.75 4.36 4.63 2rpwX5 GLN 20 HB2 -0.03 0.01 0.24 -0.04 2.15 2.33 2rpwX5 GLN 20 HB3 -0.03 -0.00 0.07 -0.04 2.02 2.02 2rpwX5 GLN 20 HG2 -0.06 0.17 -0.03 -0.04 2.40 2.44 2rpwX5 GLN 20 HG3 -0.07 -0.01 -0.01 -0.04 2.39 2.25 2rpwX5 GLN 20 HE21 -0.03 -0.01 0.01 -0.04 6.97 6.90 2rpwX5 GLN 20 HE22 -0.02 -0.01 0.01 -0.04 7.69 7.63 2rpwX5 LEU 21 H 0.01 0.69 0.03 -0.55 8.37 8.55 2rpwX5 LEU 21 HA -0.01 0.15 0.82 -0.75 4.35 4.56 2rpwX5 LEU 21 HB2 0.01 0.08 0.22 -0.04 1.64 1.91 2rpwX5 LEU 21 HB3 -0.01 -0.02 0.19 -0.04 1.64 1.76 2rpwX5 LEU 21 HG -0.00 -0.04 0.00 -0.04 1.64 1.56 2rpwX5 LEU 21 HD13 0.01 -0.01 0.03 -0.04 0.93 0.93 2rpwX5 LEU 21 HD23 -0.01 0.01 0.01 -0.04 0.89 0.85 2rpwX5 SER 22 H -0.01 0.27 -0.73 -0.55 8.46 7.45 2rpwX5 SER 22 HA -0.02 0.05 0.43 -0.75 4.49 4.20 2rpwX5 SER 22 HB2 -0.00 -0.08 -0.34 -0.04 3.95 3.48 2rpwX5 SER 22 HB3 -0.01 -0.06 -0.05 -0.04 3.93 3.77 2rpwX5 SER 23 H -0.01 0.05 -0.22 -0.55 8.46 7.73 2rpwX5 SER 23 HA -0.01 0.06 0.58 -0.75 4.49 4.38 2rpwX5 SER 23 HB2 -0.01 -0.05 0.02 -0.04 3.95 3.87 2rpwX5 SER 23 HB3 -0.01 0.16 0.19 -0.04 3.93 4.24 2rpwX5 LYS 24 H -0.01 0.14 0.11 -0.55 8.42 8.11 2rpwX5 LYS 24 HA -0.01 0.12 0.44 -0.75 4.32 4.12 2rpwX5 LYS 24 HB2 -0.00 -0.03 0.21 -0.04 1.87 2.01 2rpwX5 LYS 24 HB3 -0.00 0.02 0.17 -0.04 1.79 1.93 2rpwX5 LYS 24 HG2 -0.00 -0.02 0.05 -0.04 1.46 1.44 2rpwX5 LYS 24 HG3 -0.01 0.02 -0.00 -0.04 1.46 1.43 2rpwX5 LYS 24 HD2 -0.01 -0.01 -0.05 -0.04 1.69 1.59 2rpwX5 LYS 24 HD3 -0.00 -0.05 0.09 -0.04 1.68 1.67 2rpwX5 LYS 24 HE2 -0.01 -0.07 0.02 -0.04 2.99 2.89 2rpwX5 LYS 24 HE3 -0.01 -0.02 -0.03 -0.04 2.99 2.90 2rpwX5 LYS 25 H -0.01 0.63 -0.08 -0.55 8.42 8.41 2rpwX5 LYS 25 HA -0.01 0.16 0.59 -0.75 4.32 4.32 2rpwX5 LYS 25 HB2 -0.01 -0.00 -0.03 -0.04 1.87 1.79 2rpwX5 LYS 25 HB3 -0.01 0.07 0.08 -0.04 1.79 1.89 2rpwX5 LYS 25 HG2 -0.01 -0.01 0.04 -0.04 1.46 1.44 2rpwX5 LYS 25 HG3 -0.01 -0.00 0.04 -0.04 1.46 1.44 2rpwX5 LYS 25 HD2 -0.01 -0.02 0.01 -0.04 1.69 1.63 2rpwX5 LYS 25 HD3 -0.01 -0.01 0.01 -0.04 1.68 1.64 2rpwX5 LYS 25 HE2 -0.01 0.08 0.04 -0.04 2.99 3.06 2rpwX5 LYS 25 HE3 -0.01 -0.01 0.02 -0.04 2.99 2.95