============================================================================= 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 22.306 17.439 -0.554 -99.200 -91.000 TRP6 10 1.020 20.922 17.270 -2.448 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ifiA12 GLY 1 HA2 -0.00 -0.06 0.17 -0.51 4.01 3.61 2ifiA12 GLY 1 HA3 -0.01 -0.05 0.12 -0.51 4.01 3.57 2ifiA12 CYS 2 H 0.00 0.08 0.04 -0.55 8.50 8.08 2ifiA12 CYS 2 HA -0.02 0.15 0.53 -0.75 4.58 4.50 2ifiA12 CYS 2 HB2 0.03 -0.08 0.08 -0.04 2.97 2.96 2ifiA12 CYS 2 HB3 0.04 -0.03 -0.02 -0.04 2.97 2.93 2ifiA12 CYS 3 H 0.01 0.42 -0.02 -0.55 8.50 8.36 2ifiA12 CYS 3 HA 0.03 0.13 0.70 -0.75 4.58 4.68 2ifiA12 CYS 3 HB2 0.01 -0.05 0.06 -0.04 2.97 2.95 2ifiA12 CYS 3 HB3 0.01 0.13 -0.15 -0.04 2.97 2.92 2ifiA12 SER 4 H 0.02 0.13 0.14 -0.55 8.46 8.20 2ifiA12 SER 4 HA 0.05 0.18 0.35 -0.75 4.49 4.31 2ifiA12 SER 4 HB2 0.03 0.02 0.18 -0.04 3.95 4.14 2ifiA12 SER 4 HB3 0.02 0.07 0.08 -0.04 3.93 4.06 2ifiA12 ASP 5 H 0.10 0.51 -0.38 -0.55 8.40 8.09 2ifiA12 ASP 5 HA 0.35 -0.01 0.23 -0.75 4.63 4.45 2ifiA12 ASP 5 HB2 0.15 0.10 -0.06 -0.04 2.71 2.86 2ifiA12 ASP 5 HB3 0.13 -0.00 -0.17 -0.04 2.70 2.61 2ifiA12 ALA 6 H 0.13 0.21 0.26 -0.55 8.40 8.46 2ifiA12 ALA 6 HA 0.14 0.09 0.62 -0.75 4.34 4.43 2ifiA12 ALA 6 HB3 0.07 0.01 0.12 -0.04 1.41 1.57 2ifiA12 ARG 7 H 0.04 0.29 -0.09 -0.55 8.46 8.15 2ifiA12 ARG 7 HA -0.01 0.14 0.53 -0.75 4.34 4.25 2ifiA12 ARG 7 HB2 0.01 -0.06 0.10 -0.04 1.90 1.91 2ifiA12 ARG 7 HB3 -0.00 0.03 -0.00 -0.04 1.80 1.79 2ifiA12 ARG 7 HG2 0.02 -0.02 0.05 -0.04 1.67 1.68 2ifiA12 ARG 7 HG3 0.01 0.01 0.03 -0.04 1.67 1.68 2ifiA12 ARG 7 HD2 0.00 0.02 -0.01 -0.04 3.22 3.20 2ifiA12 ARG 7 HD3 0.01 0.01 -0.14 -0.04 3.22 3.06 2ifiA12 CYS 8 H 0.00 0.05 -0.33 -0.55 8.50 7.68 2ifiA12 CYS 8 HA -0.05 0.24 0.70 -0.75 4.58 4.71 2ifiA12 CYS 8 HB2 -0.01 0.10 -0.01 -0.04 2.97 3.00 2ifiA12 CYS 8 HB3 0.00 -0.29 0.18 -0.04 2.97 2.82 2ifiA12 ALA 9 H -0.14 0.25 -0.19 -0.55 8.40 7.77 2ifiA12 ALA 9 HA -0.15 0.17 -0.04 -0.75 4.34 3.56 2ifiA12 ALA 9 HB3 -0.66 0.02 0.03 -0.04 1.41 0.76 2ifiA12 TRP 10 H -0.55 0.15 0.11 -0.55 7.97 7.14 2ifiA12 TRP 10 HA 0.00 0.10 0.34 -0.75 4.62 4.31 2ifiA12 TRP 10 HB2 0.00 0.03 0.06 -0.04 3.23 3.28 2ifiA12 TRP 10 HB3 0.00 0.00 0.10 -0.04 3.23 3.29 2ifiA12 TRP 10 HD1 0.00 0.02 -0.15 -0.04 7.22 7.04 2ifiA12 TRP 10 HE1 0.00 0.01 -0.01 -0.04 10.20 10.16 2ifiA12 TRP 10 HE3 0.00 -0.07 0.05 -0.04 7.59 7.53 2ifiA12 TRP 10 HZ2 0.00 0.00 0.00 -0.04 7.44 7.41 2ifiA12 TRP 10 HZ3 0.00 0.02 -0.18 -0.04 7.13 6.93 2ifiA12 TRP 10 HH2 0.00 0.01 -0.01 -0.04 7.19 7.15 2ifiA12 ARG 11 H -0.56 0.04 -0.16 -0.55 8.46 7.23 2ifiA12 ARG 11 HA 0.06 0.06 0.50 -0.75 4.34 4.19 2ifiA12 ARG 11 HB2 -0.21 0.00 0.11 -0.04 1.90 1.76 2ifiA12 ARG 11 HB3 -0.05 0.02 -0.03 -0.04 1.80 1.70 2ifiA12 ARG 11 HG2 0.14 0.03 -0.02 -0.04 1.67 1.78 2ifiA12 ARG 11 HG3 -0.04 -0.06 -0.01 -0.04 1.67 1.52 2ifiA12 ARG 11 HD2 -0.07 0.00 0.00 -0.04 3.22 3.12 2ifiA12 ARG 11 HD3 0.01 0.01 -0.01 -0.04 3.22 3.19 2ifiA12 CYS 12 H 0.02 0.25 0.14 -0.55 8.50 8.37 2ifiA12 CYS 12 HA -0.02 0.21 0.50 -0.75 4.58 4.51 2ifiA12 CYS 12 HB2 0.01 -0.01 0.04 -0.04 2.97 2.97 2ifiA12 CYS 12 HB3 -0.00 0.03 0.05 -0.04 2.97 3.00