============================================================================= 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 -3.076 -2.482 0.510 -99.200 -91.000 TRP6 10 1.020 -5.200 -2.365 1.619 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1im1A12 GLY 1 HA2 -0.02 0.03 0.12 -0.51 4.01 3.63 1im1A12 GLY 1 HA3 -0.03 -0.05 0.19 -0.51 4.01 3.61 1im1A12 CYS 2 H -0.05 0.12 0.09 -0.55 8.50 8.12 1im1A12 CYS 2 HA -0.04 0.03 0.40 -0.75 4.58 4.21 1im1A12 CYS 2 HB2 -0.08 -0.03 0.14 -0.04 2.97 2.97 1im1A12 CYS 2 HB3 -0.11 -0.05 0.16 -0.04 2.97 2.93 1im1A12 CYS 3 H -0.07 0.03 -0.10 -0.55 8.50 7.82 1im1A12 CYS 3 HA -0.08 0.12 0.21 -0.75 4.58 4.07 1im1A12 CYS 3 HB2 -0.04 -0.04 0.01 -0.04 2.97 2.86 1im1A12 CYS 3 HB3 -0.04 0.05 -0.10 -0.04 2.97 2.84 1im1A12 SER 4 H -0.03 0.16 -0.48 -0.55 8.46 7.56 1im1A12 SER 4 HA -0.01 0.14 0.75 -0.75 4.49 4.62 1im1A12 SER 4 HB2 -0.01 0.11 -0.03 -0.04 3.95 3.98 1im1A12 SER 4 HB3 -0.00 -0.05 0.08 -0.04 3.93 3.92 1im1A12 ASP 5 H -0.01 0.37 -0.14 -0.55 8.40 8.07 1im1A12 ASP 5 HA 0.01 0.08 0.63 -0.75 4.63 4.59 1im1A12 ASP 5 HB2 0.00 0.10 0.05 -0.04 2.71 2.82 1im1A12 ASP 5 HB3 0.00 0.04 0.18 -0.04 2.70 2.89 1im1A12 PRO 6 HA 0.03 0.15 0.13 -0.51 4.44 4.24 1im1A12 PRO 6 HB2 0.03 0.01 0.04 -0.04 2.28 2.32 1im1A12 PRO 6 HB3 0.02 0.07 0.12 -0.04 2.02 2.20 1im1A12 PRO 6 HG2 0.03 -0.02 0.08 -0.04 2.03 2.08 1im1A12 PRO 6 HG3 0.02 0.05 0.10 -0.04 2.03 2.16 1im1A12 PRO 6 HD2 0.02 0.04 0.24 -0.04 3.68 3.93 1im1A12 PRO 6 HD3 0.02 0.31 0.32 -0.04 3.65 4.25 1im1A12 ARG 7 H 0.05 0.09 -0.41 -0.55 8.46 7.64 1im1A12 ARG 7 HA 0.10 0.16 0.65 -0.75 4.34 4.50 1im1A12 ARG 7 HB2 0.05 -0.02 0.02 -0.04 1.90 1.90 1im1A12 ARG 7 HB3 0.07 0.02 -0.01 -0.04 1.80 1.84 1im1A12 ARG 7 HG2 0.08 0.01 0.10 -0.04 1.67 1.82 1im1A12 ARG 7 HG3 0.05 0.02 0.07 -0.04 1.67 1.77 1im1A12 ARG 7 HD2 0.03 -0.00 0.01 -0.04 3.22 3.22 1im1A12 ARG 7 HD3 0.03 -0.00 -0.00 -0.04 3.22 3.20 1im1A12 CYS 8 H 0.08 0.44 -0.30 -0.55 8.50 8.17 1im1A12 CYS 8 HA 0.20 0.11 0.70 -0.75 4.58 4.84 1im1A12 CYS 8 HB2 0.05 -0.11 -0.10 -0.04 2.97 2.77 1im1A12 CYS 8 HB3 -0.03 0.20 0.17 -0.04 2.97 3.27 1im1A12 ALA 9 H 0.11 0.06 -0.20 -0.55 8.40 7.83 1im1A12 ALA 9 HA -0.04 0.13 0.33 -0.75 4.34 4.02 1im1A12 ALA 9 HB3 0.04 0.01 -0.03 -0.04 1.41 1.39 1im1A12 TRP 10 H 0.33 0.03 -0.45 -0.55 7.97 7.33 1im1A12 TRP 10 HA 0.00 0.04 0.60 -0.75 4.62 4.50 1im1A12 TRP 10 HB2 0.00 -0.03 0.02 -0.04 3.23 3.18 1im1A12 TRP 10 HB3 0.00 0.01 0.01 -0.04 3.23 3.21 1im1A12 TRP 10 HD1 0.00 0.05 -0.13 -0.04 7.22 7.10 1im1A12 TRP 10 HE1 0.00 0.02 0.03 -0.04 10.20 10.21 1im1A12 TRP 10 HE3 0.00 -0.04 -0.16 -0.04 7.59 7.34 1im1A12 TRP 10 HZ2 0.00 -0.02 -0.02 -0.04 7.44 7.36 1im1A12 TRP 10 HZ3 0.00 -0.02 -0.05 -0.04 7.13 7.02 1im1A12 TRP 10 HH2 0.00 -0.02 -0.03 -0.04 7.19 7.10 1im1A12 ARG 11 H 0.20 0.09 0.09 -0.55 8.46 8.28 1im1A12 ARG 11 HA -0.02 0.02 0.29 -0.75 4.34 3.88 1im1A12 ARG 11 HB2 0.12 -0.06 -0.05 -0.04 1.90 1.87 1im1A12 ARG 11 HB3 -0.82 0.12 -0.05 -0.04 1.80 1.01 1im1A12 ARG 11 HG2 -0.14 0.01 0.12 -0.04 1.67 1.62 1im1A12 ARG 11 HG3 0.01 -0.02 0.05 -0.04 1.67 1.67 1im1A12 ARG 11 HD2 0.08 -0.02 0.01 -0.04 3.22 3.24 1im1A12 ARG 11 HD3 -0.33 0.02 -0.00 -0.04 3.22 2.87 1im1A12 CYS 12 H -0.08 0.19 -0.51 -0.55 8.50 7.55 1im1A12 CYS 12 HA -0.15 0.09 0.26 -0.75 4.58 4.03 1im1A12 CYS 12 HB2 -0.06 0.20 0.08 -0.04 2.97 3.15 1im1A12 CYS 12 HB3 -0.04 -0.04 0.04 -0.04 2.97 2.89