============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. TRP 29 1.040 22.050 -22.843 106.955 -99.200 -91.000 TRP6 29 1.020 23.072 -24.805 107.790 -99.200 -91.000 TYR 30 0.840 14.060 -24.494 107.290 -99.200 -91.000 PHE 36 1.000 18.786 -8.303 107.216 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bpa31 LYS 2 HA 0.00 -0.16 0.23 -0.75 4.32 3.64 2bpa31 LYS 2 HB2 0.00 -0.05 0.05 -0.04 1.87 1.82 2bpa31 LYS 2 HB3 0.00 -0.02 0.05 -0.04 1.79 1.78 2bpa31 LYS 2 HG2 0.00 0.25 -0.75 -0.04 1.46 0.92 2bpa31 LYS 2 HG3 0.00 -0.09 -0.09 -0.04 1.46 1.24 2bpa31 LYS 2 HD2 0.00 -0.04 0.00 -0.04 1.69 1.61 2bpa31 LYS 2 HD3 0.00 0.05 -0.07 -0.04 1.68 1.61 2bpa31 LYS 2 HE2 0.00 -0.02 -0.03 -0.04 2.99 2.90 2bpa31 LYS 2 HE3 0.00 -0.03 -0.01 -0.04 2.99 2.91 2bpa31 GLY 3 H 0.00 0.00 0.08 -0.55 8.43 7.97 2bpa31 GLY 3 HA2 0.00 -0.01 0.29 -0.51 4.01 3.78 2bpa31 GLY 3 HA3 0.00 -0.02 0.27 -0.51 4.01 3.75 2bpa31 LYS 4 H 0.00 0.10 -0.01 -0.55 8.42 7.95 2bpa31 LYS 4 HA 0.00 0.10 0.53 -0.75 4.32 4.20 2bpa31 LYS 4 HB2 0.00 0.06 -0.49 -0.04 1.87 1.40 2bpa31 LYS 4 HB3 0.00 -0.76 0.21 -0.04 1.79 1.20 2bpa31 LYS 4 HG2 0.00 -0.04 0.18 -0.04 1.46 1.55 2bpa31 LYS 4 HG3 0.00 0.24 0.07 -0.04 1.46 1.73 2bpa31 LYS 4 HD2 0.00 -0.02 0.02 -0.04 1.69 1.66 2bpa31 LYS 4 HD3 0.00 0.02 0.02 -0.04 1.68 1.68 2bpa31 LYS 4 HE2 0.00 -0.90 0.19 -0.04 2.99 2.24 2bpa31 LYS 4 HE3 0.00 0.01 -0.04 -0.04 2.99 2.92 2bpa31 LYS 5 H 0.00 0.16 0.10 -0.55 8.42 8.13 2bpa31 LYS 5 HA 0.00 0.14 0.82 -0.75 4.32 4.53 2bpa31 LYS 5 HB2 0.00 -0.00 0.09 -0.04 1.87 1.92 2bpa31 LYS 5 HB3 0.00 -0.02 0.11 -0.04 1.79 1.84 2bpa31 LYS 5 HG2 0.00 0.15 -0.38 -0.04 1.46 1.20 2bpa31 LYS 5 HG3 0.00 -0.04 0.09 -0.04 1.46 1.47 2bpa31 LYS 5 HD2 0.00 -0.03 -0.00 -0.04 1.69 1.61 2bpa31 LYS 5 HD3 0.00 -0.02 -0.07 -0.04 1.68 1.56 2bpa31 LYS 5 HE2 0.00 0.01 0.01 -0.04 2.99 2.97 2bpa31 LYS 5 HE3 0.00 -0.01 0.03 -0.04 2.99 2.97 2bpa31 ARG 6 H 0.00 0.14 0.26 -0.55 8.46 8.31 2bpa31 ARG 6 HA 0.00 0.04 0.59 -0.75 4.34 4.22 2bpa31 ARG 6 HB2 0.00 -0.07 0.01 -0.04 1.90 1.80 2bpa31 ARG 6 HB3 0.00 0.06 0.10 -0.04 1.80 1.93 2bpa31 ARG 6 HG2 0.00 -0.01 0.28 -0.04 1.67 1.90 2bpa31 ARG 6 HG3 0.00 0.01 0.06 -0.04 1.67 1.71 2bpa31 ARG 6 HD2 0.00 0.17 0.20 -0.04 3.22 3.56 2bpa31 ARG 6 HD3 0.00 -0.12 0.31 -0.04 3.22 3.38 2bpa31 SER 7 H 0.00 0.11 0.12 -0.55 8.46 8.15 2bpa31 SER 7 HA 0.00 0.11 0.57 -0.75 4.49 4.42 2bpa31 SER 7 HB2 0.00 0.05 -0.51 -0.04 3.95 3.45 2bpa31 SER 7 HB3 0.00 0.02 0.00 -0.04 3.93 3.91 2bpa31 GLY 8 H 0.00 0.15 0.06 -0.55 8.43 8.10 2bpa31 GLY 8 HA2 0.00 0.15 0.48 -0.51 4.01 4.14 2bpa31 GLY 8 HA3 0.00 0.02 0.39 -0.51 4.01 3.91 2bpa31 ALA 9 H 0.00 -0.15 -1.08 -0.55 8.40 6.63 2bpa31 ALA 9 HA 0.00 0.09 0.33 -0.75 4.34 4.01 2bpa31 ALA 9 HB3 0.00 -0.00 0.05 -0.04 1.41 1.42 2bpa31 ARG 10 H 0.00 0.57 -0.95 -0.55 8.46 7.53 2bpa31 ARG 10 HA 0.00 0.09 0.44 -0.75 4.34 4.11 2bpa31 ARG 10 HB2 0.00 -0.01 0.03 -0.04 1.90 1.88 2bpa31 ARG 10 HB3 0.00 -0.01 0.13 -0.04 1.80 1.87 2bpa31 ARG 10 HG2 0.00 0.01 -0.15 -0.04 1.67 1.49 2bpa31 ARG 10 HG3 0.00 0.02 -0.03 -0.04 1.67 1.61 2bpa31 ARG 10 HD2 0.00 -0.02 -0.01 -0.04 3.22 3.15 2bpa31 ARG 10 HD3 0.00 -0.02 -0.03 -0.04 3.22 3.13 2bpa31 PRO 11 HA 0.00 -0.02 0.39 -0.51 4.44 4.30 2bpa31 PRO 11 HB2 0.00 -0.03 0.15 -0.04 2.28 2.36 2bpa31 PRO 11 HB3 0.00 -0.02 0.09 -0.04 2.02 2.04 2bpa31 PRO 11 HG2 0.00 -0.05 0.13 -0.04 2.03 2.07 2bpa31 PRO 11 HG3 0.00 0.04 0.14 -0.04 2.03 2.17 2bpa31 PRO 11 HD2 0.00 -0.04 0.23 -0.04 3.68 3.83 2bpa31 PRO 11 HD3 0.00 0.99 0.80 -0.04 3.65 5.40 2bpa31 GLY 12 H 0.00 0.24 0.26 -0.55 8.43 8.37 2bpa31 GLY 12 HA2 0.00 -0.02 0.33 -0.51 4.01 3.81 2bpa31 GLY 12 HA3 0.00 0.12 0.32 -0.51 4.01 3.94 2bpa31 ARG 13 H 0.00 0.09 0.13 -0.55 8.46 8.13 2bpa31 ARG 13 HA 0.00 0.12 0.78 -0.75 4.34 4.49 2bpa31 ARG 13 HB2 0.00 -0.03 0.12 -0.04 1.90 1.95 2bpa31 ARG 13 HB3 0.00 -0.08 0.15 -0.04 1.80 1.83 2bpa31 ARG 13 HG2 -0.00 0.21 -0.11 -0.04 1.67 1.73 2bpa31 ARG 13 HG3 -0.00 -0.03 0.08 -0.04 1.67 1.68 2bpa31 ARG 13 HD2 -0.00 -0.05 0.04 -0.04 3.22 3.17 2bpa31 ARG 13 HD3 -0.00 -0.02 0.02 -0.04 3.22 3.17 2bpa31 PRO 14 HA 0.00 0.05 0.45 -0.51 4.44 4.43 2bpa31 PRO 14 HB2 0.00 -0.01 -0.03 -0.04 2.28 2.20 2bpa31 PRO 14 HB3 0.00 0.02 0.07 -0.04 2.02 2.08 2bpa31 PRO 14 HG2 0.00 -0.00 0.08 -0.04 2.03 2.06 2bpa31 PRO 14 HG3 0.00 0.08 0.09 -0.04 2.03 2.16 2bpa31 PRO 14 HD2 0.00 0.06 0.20 -0.04 3.68 3.89 2bpa31 PRO 14 HD3 0.00 0.15 0.30 -0.04 3.65 4.06 2bpa31 GLN 15 H 0.00 0.15 0.15 -0.55 8.47 8.23 2bpa31 GLN 15 HA 0.00 0.19 0.81 -0.75 4.36 4.61 2bpa31 GLN 15 HB2 0.00 -0.01 0.06 -0.04 2.15 2.16 2bpa31 GLN 15 HB3 0.00 0.04 -0.04 -0.04 2.02 1.98 2bpa31 GLN 15 HG2 0.00 0.01 0.03 -0.04 2.40 2.40 2bpa31 GLN 15 HG3 0.00 0.06 -0.03 -0.04 2.39 2.39 2bpa31 GLN 15 HE21 0.00 -0.03 -0.00 -0.04 6.97 6.90 2bpa31 GLN 15 HE22 0.00 -0.01 -0.00 -0.04 7.69 7.64 2bpa31 PRO 16 HA -0.00 -0.04 0.43 -0.51 4.44 4.32 2bpa31 PRO 16 HB2 -0.00 0.05 -0.01 -0.04 2.28 2.28 2bpa31 PRO 16 HB3 -0.00 0.00 0.08 -0.04 2.02 2.06 2bpa31 PRO 16 HG2 -0.00 0.03 0.06 -0.04 2.03 2.07 2bpa31 PRO 16 HG3 -0.00 0.03 0.03 -0.04 2.03 2.05 2bpa31 PRO 16 HD2 -0.00 0.10 0.16 -0.04 3.68 3.90 2bpa31 PRO 16 HD3 -0.00 0.21 0.21 -0.04 3.65 4.03 2bpa31 LEU 17 H 0.00 0.06 0.18 -0.55 8.37 8.06 2bpa31 LEU 17 HA 0.00 0.05 0.49 -0.75 4.35 4.15 2bpa31 LEU 17 HB2 0.00 -0.02 0.19 -0.04 1.64 1.76 2bpa31 LEU 17 HB3 0.00 -0.06 0.00 -0.04 1.64 1.54 2bpa31 LEU 17 HG 0.00 0.02 0.03 -0.04 1.64 1.66 2bpa31 LEU 17 HD13 0.00 0.02 0.04 -0.04 0.93 0.95 2bpa31 LEU 17 HD23 0.00 -0.01 0.03 -0.04 0.89 0.87 2bpa31 ARG 18 H 0.00 0.16 0.14 -0.55 8.46 8.21 2bpa31 ARG 18 HA 0.00 0.23 0.96 -0.75 4.34 4.77 2bpa31 ARG 18 HB2 0.00 0.11 0.08 -0.04 1.90 2.05 2bpa31 ARG 18 HB3 0.00 0.00 0.17 -0.04 1.80 1.94 2bpa31 ARG 18 HG2 0.00 -0.03 0.12 -0.04 1.67 1.72 2bpa31 ARG 18 HG3 0.00 -0.02 0.08 -0.04 1.67 1.69 2bpa31 ARG 18 HD2 -0.00 0.01 -0.03 -0.04 3.22 3.16 2bpa31 ARG 18 HD3 0.00 0.05 0.01 -0.04 3.22 3.24 2bpa31 GLY 19 H 0.00 0.07 -0.29 -0.55 8.43 7.67 2bpa31 GLY 19 HA2 0.01 -0.04 0.37 -0.51 4.01 3.83 2bpa31 GLY 19 HA3 0.01 0.32 0.89 -0.51 4.01 4.72 2bpa31 THR 20 H 0.01 0.15 0.09 -0.55 8.28 7.98 2bpa31 THR 20 HA 0.01 0.19 0.61 -0.75 4.39 4.45 2bpa31 THR 20 HB 0.01 0.00 0.04 -0.04 4.32 4.33 2bpa31 THR 20 HG23 0.01 -0.00 0.03 -0.04 1.22 1.22 2bpa31 LYS 21 H 0.02 0.12 -0.53 -0.55 8.42 7.48 2bpa31 LYS 21 HA 0.04 0.11 0.97 -0.75 4.32 4.68 2bpa31 LYS 21 HB2 0.05 -0.04 -0.07 -0.04 1.87 1.76 2bpa31 LYS 21 HB3 0.03 0.02 0.09 -0.04 1.79 1.89 2bpa31 LYS 21 HG2 0.03 0.03 -0.25 -0.04 1.46 1.23 2bpa31 LYS 21 HG3 0.05 -0.02 -0.12 -0.04 1.46 1.32 2bpa31 LYS 21 HD2 0.07 -0.02 -0.05 -0.04 1.69 1.65 2bpa31 LYS 21 HD3 0.04 0.01 -0.03 -0.04 1.68 1.65 2bpa31 LYS 21 HE2 0.03 0.04 -0.08 -0.04 2.99 2.93 2bpa31 LYS 21 HE3 0.03 -0.04 -0.10 -0.04 2.99 2.84 2bpa31 GLY 22 H 0.03 0.19 0.08 -0.55 8.43 8.17 2bpa31 GLY 22 HA2 0.01 0.05 0.22 -0.51 4.01 3.78 2bpa31 GLY 22 HA3 0.02 -0.07 0.32 -0.51 4.01 3.78 2bpa31 LYS 23 H 0.01 -0.09 0.14 -0.55 8.42 7.93 2bpa31 LYS 23 HA 0.01 0.26 0.87 -0.75 4.32 4.70 2bpa31 LYS 23 HB2 0.01 0.02 -0.09 -0.04 1.87 1.76 2bpa31 LYS 23 HB3 0.01 -0.05 0.06 -0.04 1.79 1.76 2bpa31 LYS 23 HG2 0.00 -0.03 -0.10 -0.04 1.46 1.29 2bpa31 LYS 23 HG3 0.01 0.02 0.10 -0.04 1.46 1.55 2bpa31 LYS 23 HD2 0.01 0.03 0.02 -0.04 1.69 1.71 2bpa31 LYS 23 HD3 0.01 -0.02 -0.03 -0.04 1.68 1.59 2bpa31 LYS 23 HE2 0.00 -0.02 -0.03 -0.04 2.99 2.91 2bpa31 LYS 23 HE3 0.00 0.00 -0.01 -0.04 2.99 2.95 2bpa31 ARG 24 H 0.01 -0.01 0.18 -0.55 8.46 8.08 2bpa31 ARG 24 HA 0.00 0.15 0.81 -0.75 4.34 4.55 2bpa31 ARG 24 HB2 0.00 0.07 0.06 -0.04 1.90 1.99 2bpa31 ARG 24 HB3 0.00 -0.08 0.10 -0.04 1.80 1.78 2bpa31 ARG 24 HG2 -0.00 -0.06 -0.13 -0.04 1.67 1.44 2bpa31 ARG 24 HG3 -0.00 0.20 -0.03 -0.04 1.67 1.79 2bpa31 ARG 24 HD2 0.00 0.01 0.01 -0.04 3.22 3.20 2bpa31 ARG 24 HD3 0.00 -0.04 -0.00 -0.04 3.22 3.14 2bpa31 LYS 25 H 0.00 0.16 0.06 -0.55 8.42 8.09 2bpa31 LYS 25 HA -0.00 0.15 0.70 -0.75 4.32 4.41 2bpa31 LYS 25 HB2 -0.00 -0.02 0.05 -0.04 1.87 1.85 2bpa31 LYS 25 HB3 0.01 0.01 -0.07 -0.04 1.79 1.70 2bpa31 LYS 25 HG2 -0.00 -0.06 -0.21 -0.04 1.46 1.14 2bpa31 LYS 25 HG3 -0.01 0.17 -0.29 -0.04 1.46 1.29 2bpa31 LYS 25 HD2 0.01 0.01 -0.05 -0.04 1.69 1.61 2bpa31 LYS 25 HD3 0.00 0.01 -0.06 -0.04 1.68 1.59 2bpa31 LYS 25 HE2 0.00 0.01 -0.06 -0.04 2.99 2.90 2bpa31 LYS 25 HE3 0.02 -0.01 -0.07 -0.04 2.99 2.88 2bpa31 GLY 26 H -0.02 0.15 -0.02 -0.55 8.43 8.00 2bpa31 GLY 26 HA2 -0.01 0.19 0.72 -0.51 4.01 4.39 2bpa31 GLY 26 HA3 -0.02 -0.02 0.33 -0.51 4.01 3.78 2bpa31 ALA 27 H -0.04 0.10 0.11 -0.55 8.40 8.03 2bpa31 ALA 27 HA -0.03 0.14 0.57 -0.75 4.34 4.27 2bpa31 ALA 27 HB3 -0.03 0.01 0.09 -0.04 1.41 1.44 2bpa31 ARG 28 H -0.04 0.09 0.16 -0.55 8.46 8.12 2bpa31 ARG 28 HA -0.16 0.03 0.46 -0.75 4.34 3.92 2bpa31 ARG 28 HB2 -0.08 0.03 0.13 -0.04 1.90 1.93 2bpa31 ARG 28 HB3 -0.02 -0.01 0.15 -0.04 1.80 1.89 2bpa31 ARG 28 HG2 -0.51 0.01 -0.08 -0.04 1.67 1.05 2bpa31 ARG 28 HG3 -0.62 -0.03 -0.36 -0.04 1.67 0.61 2bpa31 ARG 28 HD2 -0.21 -0.13 0.12 -0.04 3.22 2.96 2bpa31 ARG 28 HD3 -0.13 -0.00 0.06 -0.04 3.22 3.10 2bpa31 LEU 29 H -0.43 0.04 0.21 -0.55 8.37 7.64 2bpa31 LEU 29 HA -0.50 0.21 0.87 -0.75 4.35 4.18 2bpa31 LEU 29 HB2 -1.15 -0.04 0.09 -0.04 1.64 0.50 2bpa31 LEU 29 HB3 -2.00 0.01 -0.04 -0.04 1.64 -0.44 2bpa31 LEU 29 HG -0.32 0.10 -0.09 -0.04 1.64 1.29 2bpa31 LEU 29 HD13 -0.30 -0.01 -0.01 -0.04 0.93 0.57 2bpa31 LEU 29 HD23 -0.35 0.02 -0.03 -0.04 0.89 0.48 2bpa31 TRP 30 H -0.50 0.06 0.14 -0.55 7.97 7.13 2bpa31 TRP 30 HA -0.10 0.19 0.89 -0.75 4.62 4.84 2bpa31 TRP 30 HB2 -0.12 0.00 0.04 -0.04 3.23 3.12 2bpa31 TRP 30 HB3 -0.06 0.05 0.01 -0.04 3.23 3.19 2bpa31 TRP 30 HD1 -0.07 0.01 0.02 -0.04 7.22 7.14 2bpa31 TRP 30 HE1 -0.03 0.02 -0.03 -0.04 10.20 10.12 2bpa31 TRP 30 HE3 -0.01 0.01 0.02 -0.04 7.59 7.57 2bpa31 TRP 30 HZ2 -0.01 -0.00 -0.03 -0.04 7.44 7.35 2bpa31 TRP 30 HZ3 0.01 0.01 0.00 -0.04 7.13 7.10 2bpa31 TRP 30 HH2 -0.00 -0.00 -0.01 -0.04 7.19 7.14 2bpa31 TYR 31 H 0.24 0.33 0.10 -0.55 8.29 8.41 2bpa31 TYR 31 HA 0.07 0.10 0.81 -0.75 4.56 4.78 2bpa31 TYR 31 HB2 0.05 0.05 0.12 -0.04 3.06 3.23 2bpa31 TYR 31 HB3 0.03 -0.02 0.00 -0.04 2.98 2.95 2bpa31 TYR 31 HD2 -0.01 0.00 -0.10 -0.04 7.15 7.00 2bpa31 TYR 31 HE2 -0.05 0.04 -0.13 -0.04 6.85 6.68 2bpa31 VAL 32 H 0.11 0.15 0.12 -0.55 8.24 8.07 2bpa31 VAL 32 HA 0.08 0.16 0.63 -0.75 4.13 4.25 2bpa31 VAL 32 HB 0.06 -0.00 0.01 -0.04 2.12 2.15 2bpa31 VAL 32 HG13 0.01 0.02 -0.12 -0.04 0.97 0.84 2bpa31 VAL 32 HG23 0.05 0.01 -0.15 -0.04 0.95 0.82 2bpa31 GLY 33 H 0.10 0.04 0.03 -0.55 8.43 8.06 2bpa31 GLY 33 HA2 0.05 0.02 0.29 -0.51 4.01 3.86 2bpa31 GLY 33 HA3 0.03 0.24 0.77 -0.51 4.01 4.54 2bpa31 GLY 34 H 0.04 0.11 -0.09 -0.55 8.43 7.94 2bpa31 GLY 34 HA2 0.02 0.01 0.28 -0.51 4.01 3.80 2bpa31 GLY 34 HA3 -0.00 0.16 0.55 -0.51 4.01 4.20 2bpa31 GLN 35 H -0.05 0.13 0.11 -0.55 8.47 8.12 2bpa31 GLN 35 HA -0.09 0.09 0.61 -0.75 4.36 4.22 2bpa31 GLN 35 HB2 -0.13 0.03 0.05 -0.04 2.15 2.06 2bpa31 GLN 35 HB3 -0.10 -0.02 0.12 -0.04 2.02 1.98 2bpa31 GLN 35 HG2 -0.28 -0.00 -0.22 -0.04 2.40 1.86 2bpa31 GLN 35 HG3 -0.49 -0.01 -0.16 -0.04 2.39 1.69 2bpa31 GLN 35 HE21 -0.12 0.01 -0.03 -0.04 6.97 6.79 2bpa31 GLN 35 HE22 -0.47 -0.01 -0.06 -0.04 7.69 7.12 2bpa31 GLN 36 H -0.13 0.26 0.09 -0.55 8.47 8.14 2bpa31 GLN 36 HA -0.09 0.07 0.63 -0.75 4.36 4.22 2bpa31 GLN 36 HB2 -0.03 0.02 -0.29 -0.04 2.15 1.80 2bpa31 GLN 36 HB3 -0.03 -0.02 0.08 -0.04 2.02 2.01 2bpa31 GLN 36 HG2 -0.01 0.02 -0.03 -0.04 2.40 2.34 2bpa31 GLN 36 HG3 -0.02 0.03 -0.04 -0.04 2.39 2.32 2bpa31 GLN 36 HE21 -0.05 -0.04 -0.05 -0.04 6.97 6.79 2bpa31 GLN 36 HE22 -0.01 0.09 -0.14 -0.04 7.69 7.59 2bpa31 PHE 37 H 0.02 0.12 -0.01 -0.55 8.34 7.92 2bpa31 PHE 37 HA -0.00 0.14 0.26 -0.75 4.62 4.27 2bpa31 PHE 37 HB2 -0.00 0.02 0.08 -0.04 3.15 3.20 2bpa31 PHE 37 HB3 -0.00 0.05 0.06 -0.04 3.06 3.12 2bpa31 PHE 37 HD2 0.00 0.02 -0.00 -0.04 7.28 7.26 2bpa31 PHE 37 HE2 0.00 0.02 -0.02 -0.04 7.38 7.33 2bpa31 PHE 37 HZ 0.00 0.01 -0.03 -0.04 7.32 7.27