============================================================================= 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 7 1.040 0.609 3.987 5.478 -99.200 -91.000 TRP6 7 1.020 1.296 5.072 3.454 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nxnA12 GLY 1 HA2 0.08 -0.09 0.20 -0.51 4.01 3.68 1nxnA12 GLY 1 HA3 0.02 0.00 0.09 -0.51 4.01 3.61 1nxnA12 ASP 2 H 0.12 0.08 0.07 -0.55 8.40 8.13 1nxnA12 ASP 2 HA 0.13 0.00 0.31 -0.75 4.63 4.32 1nxnA12 ASP 2 HB2 0.26 -0.08 -0.16 -0.04 2.71 2.68 1nxnA12 ASP 2 HB3 0.67 0.16 0.00 -0.04 2.70 3.49 1nxnA12 CYS 3 H 0.12 -0.02 -0.29 -0.55 8.50 7.76 1nxnA12 CYS 3 HA 0.01 0.12 0.56 -0.75 4.58 4.51 1nxnA12 CYS 3 HB2 0.06 -0.03 -0.06 -0.04 2.97 2.91 1nxnA12 CYS 3 HB3 0.03 -0.09 0.01 -0.04 2.97 2.89 1nxnA12 PRO 4 HA -0.03 0.06 0.23 -0.51 4.44 4.20 1nxnA12 PRO 4 HB2 -0.03 0.05 0.12 -0.04 2.28 2.38 1nxnA12 PRO 4 HB3 -0.01 0.03 0.06 -0.04 2.02 2.05 1nxnA12 PRO 4 HG2 -0.02 0.03 0.09 -0.04 2.03 2.10 1nxnA12 PRO 4 HG3 -0.01 0.03 0.05 -0.04 2.03 2.06 1nxnA12 PRO 4 HD2 -0.01 0.08 0.17 -0.04 3.68 3.88 1nxnA12 PRO 4 HD3 0.00 0.14 0.38 -0.04 3.65 4.13 1nxnA12 LYS 6 H -0.22 0.17 0.16 -0.55 8.42 7.97 1nxnA12 LYS 6 HA -0.48 -0.01 0.34 -0.75 4.32 3.41 1nxnA12 LYS 6 HB2 -0.52 -0.07 -0.29 -0.04 1.87 0.95 1nxnA12 LYS 6 HB3 -1.76 -0.19 -0.02 -0.04 1.79 -0.22 1nxnA12 LYS 6 HG2 -0.30 0.04 0.27 -0.04 1.46 1.42 1nxnA12 LYS 6 HG3 -0.28 0.30 0.04 -0.04 1.46 1.49 1nxnA12 LYS 6 HD2 -2.11 -0.08 0.08 -0.04 1.69 -0.46 1nxnA12 LYS 6 HD3 -0.62 -0.04 0.14 -0.04 1.68 1.13 1nxnA12 LYS 6 HE2 0.09 0.08 0.08 -0.04 2.99 3.20 1nxnA12 LYS 6 HE3 0.04 -0.07 0.05 -0.04 2.99 2.97 1nxnA12 PRO 7 HA -0.16 0.13 0.49 -0.51 4.44 4.39 1nxnA12 PRO 7 HB2 -0.01 0.05 -0.01 -0.04 2.28 2.27 1nxnA12 PRO 7 HB3 -0.11 0.02 0.10 -0.04 2.02 1.99 1nxnA12 PRO 7 HG2 -0.10 0.02 0.10 -0.04 2.03 2.01 1nxnA12 PRO 7 HG3 -0.15 0.05 0.09 -0.04 2.03 1.98 1nxnA12 PRO 7 HD2 -1.65 0.11 0.21 -0.04 3.68 2.32 1nxnA12 PRO 7 HD3 -0.51 0.15 0.19 -0.04 3.65 3.43 1nxnA12 TRP 8 H -0.74 0.07 -0.05 -0.55 7.97 6.70 1nxnA12 TRP 8 HA 0.00 0.13 0.59 -0.75 4.62 4.59 1nxnA12 TRP 8 HB2 0.00 0.01 0.03 -0.04 3.23 3.23 1nxnA12 TRP 8 HB3 0.00 -0.05 0.03 -0.04 3.23 3.18 1nxnA12 TRP 8 HD1 0.00 0.02 -0.51 -0.04 7.22 6.69 1nxnA12 TRP 8 HE1 0.00 0.86 0.01 -0.04 10.20 11.02 1nxnA12 TRP 8 HE3 0.00 -0.02 0.02 -0.04 7.59 7.54 1nxnA12 TRP 8 HZ2 0.00 0.05 -0.04 -0.04 7.44 7.40 1nxnA12 TRP 8 HZ3 0.00 -0.02 0.02 -0.04 7.13 7.08 1nxnA12 TRP 8 HH2 0.00 -0.02 0.01 -0.04 7.19 7.14 1nxnA12 CYS 9 H -0.63 -0.11 -0.44 -0.55 8.50 6.77 1nxnA12 CYS 9 HA 0.21 0.17 0.18 -0.75 4.58 4.38 1nxnA12 CYS 9 HB2 -0.25 -0.02 -0.06 -0.04 2.97 2.59 1nxnA12 CYS 9 HB3 -0.03 -0.07 0.00 -0.04 2.97 2.84