============================================================================= 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 10 1.040 21.716 17.740 0.009 -99.200 -91.000 TRP6 10 1.020 20.176 17.887 -1.761 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ifiA5 GLY 1 HA2 0.00 -0.06 0.16 -0.51 4.01 3.60 2ifiA5 GLY 1 HA3 0.00 -0.02 0.10 -0.51 4.01 3.58 2ifiA5 CYS 2 H 0.01 0.10 -0.01 -0.55 8.50 8.05 2ifiA5 CYS 2 HA 0.04 0.06 0.52 -0.75 4.58 4.44 2ifiA5 CYS 2 HB2 0.04 -0.03 -0.01 -0.04 2.97 2.93 2ifiA5 CYS 2 HB3 0.09 0.12 -0.17 -0.04 2.97 2.97 2ifiA5 CYS 3 H 0.08 0.49 -0.04 -0.55 8.50 8.48 2ifiA5 CYS 3 HA 0.05 0.09 0.45 -0.75 4.58 4.41 2ifiA5 CYS 3 HB2 0.03 -0.05 0.10 -0.04 2.97 3.01 2ifiA5 CYS 3 HB3 0.03 0.17 -0.09 -0.04 2.97 3.04 2ifiA5 SER 4 H 0.04 0.12 0.09 -0.55 8.46 8.16 2ifiA5 SER 4 HA 0.04 0.06 0.46 -0.75 4.49 4.30 2ifiA5 SER 4 HB2 0.03 0.01 0.08 -0.04 3.95 4.03 2ifiA5 SER 4 HB3 0.03 0.05 0.12 -0.04 3.93 4.09 2ifiA5 ASP 5 H 0.06 0.18 0.22 -0.55 8.40 8.31 2ifiA5 ASP 5 HA 0.28 0.24 -0.02 -0.75 4.63 4.37 2ifiA5 ASP 5 HB2 0.00 0.04 0.14 -0.04 2.71 2.85 2ifiA5 ASP 5 HB3 -0.04 -0.05 0.07 -0.04 2.70 2.63 2ifiA5 ALA 6 H 0.06 0.01 -0.15 -0.55 8.40 7.77 2ifiA5 ALA 6 HA 0.09 0.06 0.52 -0.75 4.34 4.25 2ifiA5 ALA 6 HB3 0.03 -0.01 0.06 -0.04 1.41 1.45 2ifiA5 ARG 7 H 0.09 0.22 -0.15 -0.55 8.46 8.06 2ifiA5 ARG 7 HA 0.06 0.16 0.80 -0.75 4.34 4.61 2ifiA5 ARG 7 HB2 0.04 -0.06 0.09 -0.04 1.90 1.92 2ifiA5 ARG 7 HB3 0.03 0.00 0.00 -0.04 1.80 1.80 2ifiA5 ARG 7 HG2 0.04 -0.10 -0.29 -0.04 1.67 1.28 2ifiA5 ARG 7 HG3 0.03 -0.02 -0.06 -0.04 1.67 1.57 2ifiA5 ARG 7 HD2 0.03 -0.03 -0.00 -0.04 3.22 3.17 2ifiA5 ARG 7 HD3 0.04 0.23 0.00 -0.04 3.22 3.45 2ifiA5 CYS 8 H 0.06 0.18 0.18 -0.55 8.50 8.37 2ifiA5 CYS 8 HA 0.02 0.09 0.61 -0.75 4.58 4.55 2ifiA5 CYS 8 HB2 0.03 -0.02 0.13 -0.04 2.97 3.08 2ifiA5 CYS 8 HB3 0.05 -0.08 0.10 -0.04 2.97 3.01 2ifiA5 ALA 9 H 0.01 0.23 0.12 -0.55 8.40 8.21 2ifiA5 ALA 9 HA -0.11 0.09 0.23 -0.75 4.34 3.80 2ifiA5 ALA 9 HB3 -0.09 0.03 -0.08 -0.04 1.41 1.22 2ifiA5 TRP 10 H -0.31 0.03 0.14 -0.55 7.97 7.28 2ifiA5 TRP 10 HA 0.00 0.17 0.49 -0.75 4.62 4.52 2ifiA5 TRP 10 HB2 0.00 -0.00 0.11 -0.04 3.23 3.30 2ifiA5 TRP 10 HB3 0.00 0.08 0.02 -0.04 3.23 3.29 2ifiA5 TRP 10 HD1 0.00 -0.02 -0.20 -0.04 7.22 6.97 2ifiA5 TRP 10 HE1 0.00 -0.01 -0.03 -0.04 10.20 10.12 2ifiA5 TRP 10 HE3 0.00 0.08 -0.07 -0.04 7.59 7.55 2ifiA5 TRP 10 HZ2 0.00 -0.02 -0.01 -0.04 7.44 7.37 2ifiA5 TRP 10 HZ3 0.00 0.26 0.00 -0.04 7.13 7.35 2ifiA5 TRP 10 HH2 0.00 -0.00 -0.01 -0.04 7.19 7.14 2ifiA5 ARG 11 H -0.48 -0.02 0.08 -0.55 8.46 7.49 2ifiA5 ARG 11 HA -0.01 0.11 0.60 -0.75 4.34 4.29 2ifiA5 ARG 11 HB2 -0.34 -0.00 0.18 -0.04 1.90 1.70 2ifiA5 ARG 11 HB3 -0.14 0.03 0.06 -0.04 1.80 1.71 2ifiA5 ARG 11 HG2 -0.03 0.04 -0.01 -0.04 1.67 1.63 2ifiA5 ARG 11 HG3 -0.64 -0.04 -0.02 -0.04 1.67 0.93 2ifiA5 ARG 11 HD2 -0.29 0.01 0.02 -0.04 3.22 2.92 2ifiA5 ARG 11 HD3 -0.11 0.01 0.01 -0.04 3.22 3.09 2ifiA5 CYS 12 H 0.02 0.33 0.05 -0.55 8.50 8.34 2ifiA5 CYS 12 HA -0.02 0.21 0.53 -0.75 4.58 4.54 2ifiA5 CYS 12 HB2 0.02 0.04 -0.04 -0.04 2.97 2.95 2ifiA5 CYS 12 HB3 0.00 0.02 0.02 -0.04 2.97 2.97