============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. TRP 3 1.040 -15.575 -2.566 17.362 -99.200 -91.000 TRP6 3 1.020 -13.995 -4.261 16.923 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ktoA12 PRO 3 HA 0.04 -0.01 0.14 -0.51 4.44 4.10 2ktoA12 PRO 3 HB2 0.03 -0.04 0.19 -0.04 2.28 2.42 2ktoA12 PRO 3 HB3 0.03 0.02 0.08 -0.04 2.02 2.11 2ktoA12 PRO 3 HG2 0.02 -0.03 0.01 -0.04 2.03 1.99 2ktoA12 PRO 3 HG3 0.02 0.03 0.03 -0.04 2.03 2.07 2ktoA12 PRO 3 HD2 0.02 0.01 -0.01 -0.04 3.68 3.65 2ktoA12 PRO 3 HD3 0.02 0.02 0.03 -0.04 3.65 3.68 2ktoA12 ALA 4 H 0.04 0.20 0.02 -0.55 8.40 8.12 2ktoA12 ALA 4 HA 0.04 0.05 0.21 -0.75 4.34 3.89 2ktoA12 ALA 4 HB3 0.06 -0.00 -0.09 -0.04 1.41 1.33 2ktoA12 TRP 9 H -0.09 0.18 0.10 -0.55 7.97 7.62 2ktoA12 TRP 9 HA 0.00 -0.01 0.22 -0.75 4.62 4.08 2ktoA12 TRP 9 HB2 0.00 -0.03 0.03 -0.04 3.23 3.20 2ktoA12 TRP 9 HB3 0.00 0.03 -0.04 -0.04 3.23 3.18 2ktoA12 TRP 9 HD1 0.00 -0.01 -0.03 -0.04 7.22 7.14 2ktoA12 TRP 9 HE1 0.00 0.02 0.00 -0.04 10.20 10.18 2ktoA12 TRP 9 HE3 0.00 -0.05 0.06 -0.04 7.59 7.56 2ktoA12 TRP 9 HZ2 0.00 0.02 0.01 -0.04 7.44 7.42 2ktoA12 TRP 9 HZ3 0.00 0.01 0.02 -0.04 7.13 7.12 2ktoA12 TRP 9 HH2 0.00 0.02 0.01 -0.04 7.19 7.18 2ktoA12 THR 10 H 0.16 0.15 0.18 -0.55 8.28 8.23 2ktoA12 THR 10 HA 0.11 0.12 0.44 -0.75 4.39 4.30 2ktoA12 THR 10 HB 0.05 -0.06 0.16 -0.04 4.32 4.43 2ktoA12 THR 10 HG23 0.04 0.02 0.01 -0.04 1.22 1.25 2ktoA12 CYS 11 H 0.04 0.11 -0.02 -0.55 8.50 8.07 2ktoA12 CYS 11 HA 0.02 0.09 0.31 -0.75 4.58 4.25 2ktoA12 CYS 11 HB2 -0.01 -0.03 0.00 -0.04 2.97 2.89 2ktoA12 CYS 11 HB3 -0.00 0.05 -0.02 -0.04 2.97 2.96 2ktoA12 ILE 12 H 0.06 0.01 -0.64 -0.55 8.25 7.13 2ktoA12 ILE 12 HA 0.04 0.06 0.25 -0.75 4.18 3.79 2ktoA12 ILE 12 HB 0.21 0.17 0.08 -0.04 1.89 2.30 2ktoA12 ILE 12 HG12 0.02 0.03 0.02 -0.04 1.49 1.51 2ktoA12 ILE 12 HG13 -0.03 -0.07 -0.04 -0.04 1.21 1.02 2ktoA12 ILE 12 HG23 0.18 0.01 0.08 -0.04 0.93 1.15 2ktoA12 ILE 12 HD13 -0.17 0.01 0.03 -0.04 0.88 0.70 2ktoA12 ALA 14 H 0.05 0.57 0.05 -0.55 8.40 8.53 2ktoA12 ALA 14 HA 0.03 -0.08 0.33 -0.75 4.34 3.86 2ktoA12 ALA 14 HB3 0.03 -0.02 0.02 -0.04 1.41 1.39 2ktoA12 GLY 15 H 0.03 0.46 -0.65 -0.55 8.43 7.72 2ktoA12 GLY 15 HA2 0.01 0.01 0.53 -0.51 4.01 4.06 2ktoA12 GLY 15 HA3 0.02 0.05 0.38 -0.51 4.01 3.95 2ktoA12 VAL 16 H 0.03 0.70 0.25 -0.55 8.24 8.68 2ktoA12 VAL 16 HA 0.02 0.02 0.24 -0.75 4.13 3.66 2ktoA12 VAL 16 HB 0.04 0.05 -0.00 -0.04 2.12 2.16 2ktoA12 VAL 16 HG13 0.03 -0.00 0.05 -0.04 0.97 1.00 2ktoA12 VAL 16 HG23 0.04 0.00 0.10 -0.04 0.95 1.06 2ktoA12 VAL 18 H 0.01 0.47 0.00 -0.55 8.24 8.17 2ktoA12 VAL 18 HA 0.01 -0.06 0.22 -0.75 4.13 3.54 2ktoA12 VAL 18 HB 0.01 0.17 0.14 -0.04 2.12 2.40 2ktoA12 VAL 18 HG13 0.01 -0.05 0.10 -0.04 0.97 0.99 2ktoA12 VAL 18 HG23 0.01 0.02 0.11 -0.04 0.95 1.04 2ktoA12 ALA 20 H 0.01 0.66 0.36 -0.55 8.40 8.89 2ktoA12 ALA 20 HA 0.01 -0.02 0.21 -0.75 4.34 3.78 2ktoA12 ALA 20 HB3 0.01 -0.03 -0.00 -0.04 1.41 1.35 2ktoA12 SER 21 H 0.01 0.39 -0.59 -0.55 8.46 7.73 2ktoA12 SER 21 HA 0.00 0.10 0.61 -0.75 4.49 4.45 2ktoA12 SER 21 HB2 0.01 0.06 0.22 -0.04 3.95 4.19 2ktoA12 SER 21 HB3 0.00 -0.07 0.06 -0.04 3.93 3.89 2ktoA12 LEU 22 H 0.00 0.11 0.24 -0.55 8.37 8.18 2ktoA12 LEU 22 HA 0.00 0.23 0.89 -0.75 4.35 4.71 2ktoA12 LEU 22 HB2 0.00 -0.05 0.06 -0.04 1.64 1.61 2ktoA12 LEU 22 HB3 0.00 -0.01 0.02 -0.04 1.64 1.62 2ktoA12 LEU 22 HG 0.00 0.02 -0.01 -0.04 1.64 1.62 2ktoA12 LEU 22 HD13 0.00 -0.01 -0.01 -0.04 0.93 0.87 2ktoA12 LEU 22 HD23 0.00 0.00 -0.27 -0.04 0.89 0.59 2ktoA12 CYS 23 H 0.00 -0.01 0.04 -0.55 8.50 7.99 2ktoA12 CYS 23 HA 0.00 0.02 0.31 -0.75 4.58 4.15 2ktoA12 CYS 23 HB2 0.01 0.00 -0.02 -0.04 2.97 2.92 2ktoA12 CYS 23 HB3 0.00 0.07 -0.03 -0.04 2.97 2.97 2ktoA12 PRO 24 HA 0.00 0.13 0.26 -0.51 4.44 4.32 2ktoA12 PRO 24 HB2 0.00 -0.01 0.08 -0.04 2.28 2.32 2ktoA12 PRO 24 HB3 0.00 0.02 0.10 -0.04 2.02 2.11 2ktoA12 PRO 24 HG2 0.00 0.00 0.06 -0.04 2.03 2.06 2ktoA12 PRO 24 HG3 0.00 0.06 0.06 -0.04 2.03 2.11 2ktoA12 PRO 24 HD2 0.00 0.05 0.13 -0.04 3.68 3.82 2ktoA12 PRO 24 HD3 0.00 0.11 0.05 -0.04 3.65 3.77 2ktoA12 LYS 27 H 0.00 0.05 0.09 -0.55 8.42 8.01 2ktoA12 LYS 27 HA 0.00 -0.10 0.13 -0.75 4.32 3.60 2ktoA12 LYS 27 HB2 0.00 0.01 0.04 -0.04 1.87 1.88 2ktoA12 LYS 27 HB3 0.00 0.10 0.05 -0.04 1.79 1.91 2ktoA12 LYS 27 HG2 0.00 -0.02 0.01 -0.04 1.46 1.41 2ktoA12 LYS 27 HG3 0.00 -0.04 -0.29 -0.04 1.46 1.09 2ktoA12 LYS 27 HD2 0.00 -0.03 -0.04 -0.04 1.69 1.58 2ktoA12 LYS 27 HD3 0.00 0.01 -0.01 -0.04 1.68 1.64 2ktoA12 LYS 27 HE2 0.00 0.06 0.01 -0.04 2.99 3.02 2ktoA12 LYS 27 HE3 0.00 0.00 0.01 -0.04 2.99 2.96 2ktoA12 CYS 28 H 0.00 0.08 -0.11 -0.55 8.50 7.93 2ktoA12 CYS 28 HA 0.00 0.23 0.51 -0.75 4.58 4.57 2ktoA12 CYS 28 HB2 0.00 0.05 0.08 -0.04 2.97 3.06 2ktoA12 CYS 28 HB3 0.00 0.04 0.00 -0.04 2.97 2.97 2ktoA12 SER 30 H 0.00 0.06 -0.11 -0.55 8.46 7.87 2ktoA12 SER 30 HA 0.01 -0.00 0.31 -0.75 4.49 4.05 2ktoA12 SER 30 HB2 0.01 0.02 0.05 -0.04 3.95 3.99 2ktoA12 SER 30 HB3 0.01 -0.07 -0.06 -0.04 3.93 3.76 2ktoA12 ARG 31 H 0.00 0.06 0.01 -0.55 8.46 7.98 2ktoA12 ARG 31 HA 0.00 0.22 0.89 -0.75 4.34 4.70 2ktoA12 ARG 31 HB2 0.00 0.00 0.07 -0.04 1.90 1.94 2ktoA12 ARG 31 HB3 0.00 0.03 0.25 -0.04 1.80 2.04 2ktoA12 ARG 31 HG2 0.00 0.02 -0.00 -0.04 1.67 1.65 2ktoA12 ARG 31 HG3 0.00 0.05 -0.00 -0.04 1.67 1.68 2ktoA12 ARG 31 HD2 0.00 -0.04 0.01 -0.04 3.22 3.15 2ktoA12 ARG 31 HD3 0.00 -0.00 0.06 -0.04 3.22 3.24 2ktoA12 CYS 32 H 0.00 0.09 -0.34 -0.55 8.50 7.71 2ktoA12 CYS 32 HA 0.00 0.20 0.46 -0.75 4.58 4.49 2ktoA12 CYS 32 HB2 0.00 0.01 0.05 -0.04 2.97 2.99 2ktoA12 CYS 32 HB3 0.00 0.13 0.06 -0.04 2.97 3.12