============================================================================= 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 -3.647 -3.474 -1.062 -99.200 -91.000 TRP6 10 1.020 -5.839 -4.439 -1.173 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1im1A16 GLY 1 HA2 0.00 0.02 0.12 -0.51 4.01 3.64 1im1A16 GLY 1 HA3 -0.00 -0.04 0.20 -0.51 4.01 3.65 1im1A16 CYS 2 H -0.00 0.13 0.09 -0.55 8.50 8.17 1im1A16 CYS 2 HA 0.01 0.01 0.29 -0.75 4.58 4.14 1im1A16 CYS 2 HB2 -0.01 -0.06 0.18 -0.04 2.97 3.04 1im1A16 CYS 2 HB3 -0.01 0.21 0.07 -0.04 2.97 3.19 1im1A16 CYS 3 H 0.00 0.01 -0.26 -0.55 8.50 7.71 1im1A16 CYS 3 HA 0.03 0.17 0.26 -0.75 4.58 4.28 1im1A16 CYS 3 HB2 0.01 -0.00 -0.03 -0.04 2.97 2.90 1im1A16 CYS 3 HB3 0.02 -0.01 -0.06 -0.04 2.97 2.88 1im1A16 SER 4 H 0.01 0.55 -0.43 -0.55 8.46 8.05 1im1A16 SER 4 HA 0.02 0.04 0.51 -0.75 4.49 4.30 1im1A16 SER 4 HB2 0.01 0.16 0.04 -0.04 3.95 4.13 1im1A16 SER 4 HB3 0.01 -0.09 0.09 -0.04 3.93 3.90 1im1A16 ASP 5 H 0.02 0.65 -0.20 -0.55 8.40 8.33 1im1A16 ASP 5 HA 0.02 0.13 0.78 -0.75 4.63 4.81 1im1A16 ASP 5 HB2 0.02 0.01 0.08 -0.04 2.71 2.78 1im1A16 ASP 5 HB3 0.03 0.17 0.17 -0.04 2.70 3.03 1im1A16 PRO 6 HA 0.04 0.17 0.30 -0.51 4.44 4.44 1im1A16 PRO 6 HB2 0.02 0.01 0.03 -0.04 2.28 2.30 1im1A16 PRO 6 HB3 0.02 0.07 0.10 -0.04 2.02 2.17 1im1A16 PRO 6 HG2 0.02 -0.02 0.08 -0.04 2.03 2.07 1im1A16 PRO 6 HG3 0.01 0.06 0.08 -0.04 2.03 2.15 1im1A16 PRO 6 HD2 0.02 0.05 0.23 -0.04 3.68 3.95 1im1A16 PRO 6 HD3 0.02 0.31 0.15 -0.04 3.65 4.09 1im1A16 ARG 7 H 0.05 0.11 -0.38 -0.55 8.46 7.69 1im1A16 ARG 7 HA 0.07 0.11 0.55 -0.75 4.34 4.32 1im1A16 ARG 7 HB2 0.04 -0.02 0.06 -0.04 1.90 1.93 1im1A16 ARG 7 HB3 0.07 0.03 -0.01 -0.04 1.80 1.84 1im1A16 ARG 7 HG2 0.08 0.03 0.12 -0.04 1.67 1.86 1im1A16 ARG 7 HG3 0.02 -0.01 0.05 -0.04 1.67 1.69 1im1A16 ARG 7 HD2 0.06 0.01 -0.02 -0.04 3.22 3.23 1im1A16 ARG 7 HD3 0.04 -0.00 0.01 -0.04 3.22 3.22 1im1A16 CYS 8 H 0.09 0.40 -0.46 -0.55 8.50 7.99 1im1A16 CYS 8 HA 0.18 0.22 0.62 -0.75 4.58 4.85 1im1A16 CYS 8 HB2 0.07 -0.12 -0.11 -0.04 2.97 2.77 1im1A16 CYS 8 HB3 0.04 0.21 0.12 -0.04 2.97 3.30 1im1A16 ALA 9 H 0.13 0.11 -0.27 -0.55 8.40 7.82 1im1A16 ALA 9 HA 0.06 0.06 0.66 -0.75 4.34 4.37 1im1A16 ALA 9 HB3 0.08 -0.00 0.11 -0.04 1.41 1.56 1im1A16 TRP 10 H 0.35 0.12 -0.12 -0.55 7.97 7.77 1im1A16 TRP 10 HA 0.00 0.04 0.43 -0.75 4.62 4.34 1im1A16 TRP 10 HB2 0.00 -0.02 0.07 -0.04 3.23 3.24 1im1A16 TRP 10 HB3 0.00 0.02 0.08 -0.04 3.23 3.28 1im1A16 TRP 10 HD1 0.00 0.17 -0.01 -0.04 7.22 7.34 1im1A16 TRP 10 HE1 0.00 0.01 -0.02 -0.04 10.20 10.15 1im1A16 TRP 10 HE3 0.00 -0.03 -0.01 -0.04 7.59 7.51 1im1A16 TRP 10 HZ2 0.00 -0.01 -0.03 -0.04 7.44 7.37 1im1A16 TRP 10 HZ3 0.00 -0.01 -0.01 -0.04 7.13 7.07 1im1A16 TRP 10 HH2 0.00 -0.01 -0.02 -0.04 7.19 7.12 1im1A16 ARG 11 H -0.04 0.09 0.12 -0.55 8.46 8.08 1im1A16 ARG 11 HA -0.24 0.02 0.27 -0.75 4.34 3.63 1im1A16 ARG 11 HB2 -1.16 0.11 -0.13 -0.04 1.90 0.68 1im1A16 ARG 11 HB3 -0.51 -0.01 0.18 -0.04 1.80 1.41 1im1A16 ARG 11 HG2 -0.46 0.01 0.06 -0.04 1.67 1.24 1im1A16 ARG 11 HG3 -0.88 -0.06 0.00 -0.04 1.67 0.69 1im1A16 ARG 11 HD2 -0.98 -0.02 -0.01 -0.04 3.22 2.17 1im1A16 ARG 11 HD3 -2.65 0.02 -0.06 -0.04 3.22 0.48 1im1A16 CYS 12 H -0.07 0.31 -0.93 -0.55 8.50 7.26 1im1A16 CYS 12 HA -0.07 0.04 0.16 -0.75 4.58 3.97 1im1A16 CYS 12 HB2 -0.00 0.40 0.06 -0.04 2.97 3.39 1im1A16 CYS 12 HB3 -0.01 -0.03 0.04 -0.04 2.97 2.93