============================================================================= 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 -4.167 -3.276 -1.295 -99.200 -91.000 TRP6 10 1.020 -6.153 -4.491 -1.861 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1im1A17 GLY 1 HA2 0.01 0.01 0.17 -0.51 4.01 3.68 1im1A17 GLY 1 HA3 0.01 -0.04 0.16 -0.51 4.01 3.63 1im1A17 CYS 2 H 0.01 0.15 0.10 -0.55 8.50 8.21 1im1A17 CYS 2 HA 0.03 0.05 0.30 -0.75 4.58 4.20 1im1A17 CYS 2 HB2 0.01 -0.05 0.16 -0.04 2.97 3.05 1im1A17 CYS 2 HB3 0.04 0.39 0.06 -0.04 2.97 3.41 1im1A17 CYS 3 H 0.02 0.03 -0.31 -0.55 8.50 7.70 1im1A17 CYS 3 HA 0.04 0.13 0.34 -0.75 4.58 4.34 1im1A17 CYS 3 HB2 0.02 -0.00 -0.04 -0.04 2.97 2.90 1im1A17 CYS 3 HB3 0.02 0.02 0.02 -0.04 2.97 2.99 1im1A17 SER 4 H 0.02 0.43 -0.49 -0.55 8.46 7.87 1im1A17 SER 4 HA 0.02 0.11 0.68 -0.75 4.49 4.54 1im1A17 SER 4 HB2 0.01 0.19 0.03 -0.04 3.95 4.15 1im1A17 SER 4 HB3 0.01 -0.06 0.11 -0.04 3.93 3.94 1im1A17 ASP 5 H 0.03 0.53 -0.26 -0.55 8.40 8.15 1im1A17 ASP 5 HA 0.02 0.20 0.85 -0.75 4.63 4.94 1im1A17 ASP 5 HB2 0.02 0.06 0.07 -0.04 2.71 2.82 1im1A17 ASP 5 HB3 0.04 0.09 0.19 -0.04 2.70 2.98 1im1A17 PRO 6 HA 0.02 0.14 0.32 -0.51 4.44 4.42 1im1A17 PRO 6 HB2 0.00 0.02 0.05 -0.04 2.28 2.31 1im1A17 PRO 6 HB3 0.01 0.07 0.08 -0.04 2.02 2.14 1im1A17 PRO 6 HG2 0.01 -0.00 0.03 -0.04 2.03 2.02 1im1A17 PRO 6 HG3 0.01 0.06 0.06 -0.04 2.03 2.11 1im1A17 PRO 6 HD2 0.01 0.07 0.21 -0.04 3.68 3.93 1im1A17 PRO 6 HD3 0.01 0.29 0.08 -0.04 3.65 4.00 1im1A17 ARG 7 H 0.02 0.08 -0.50 -0.55 8.46 7.51 1im1A17 ARG 7 HA -0.00 0.16 0.71 -0.75 4.34 4.46 1im1A17 ARG 7 HB2 0.01 -0.02 0.01 -0.04 1.90 1.85 1im1A17 ARG 7 HB3 0.02 0.03 -0.02 -0.04 1.80 1.79 1im1A17 ARG 7 HG2 0.01 0.01 0.08 -0.04 1.67 1.73 1im1A17 ARG 7 HG3 -0.02 0.02 0.10 -0.04 1.67 1.73 1im1A17 ARG 7 HD2 0.00 -0.00 0.00 -0.04 3.22 3.18 1im1A17 ARG 7 HD3 -0.01 -0.00 0.01 -0.04 3.22 3.18 1im1A17 CYS 8 H 0.06 0.50 -0.22 -0.55 8.50 8.30 1im1A17 CYS 8 HA 0.19 0.15 0.65 -0.75 4.58 4.82 1im1A17 CYS 8 HB2 0.06 -0.09 -0.01 -0.04 2.97 2.88 1im1A17 CYS 8 HB3 0.06 0.14 0.17 -0.04 2.97 3.30 1im1A17 ALA 9 H 0.11 0.04 -0.20 -0.55 8.40 7.81 1im1A17 ALA 9 HA 0.08 0.06 0.26 -0.75 4.34 3.98 1im1A17 ALA 9 HB3 0.07 -0.00 0.05 -0.04 1.41 1.49 1im1A17 TRP 10 H 0.38 0.05 -0.16 -0.55 7.97 7.69 1im1A17 TRP 10 HA 0.00 0.07 0.48 -0.75 4.62 4.41 1im1A17 TRP 10 HB2 0.00 -0.00 0.07 -0.04 3.23 3.26 1im1A17 TRP 10 HB3 0.00 -0.00 0.07 -0.04 3.23 3.25 1im1A17 TRP 10 HD1 0.00 -0.02 -0.12 -0.04 7.22 7.03 1im1A17 TRP 10 HE1 0.00 0.01 -0.05 -0.04 10.20 10.12 1im1A17 TRP 10 HE3 0.00 -0.01 -0.02 -0.04 7.59 7.52 1im1A17 TRP 10 HZ2 0.00 -0.00 -0.03 -0.04 7.44 7.37 1im1A17 TRP 10 HZ3 0.00 -0.01 -0.02 -0.04 7.13 7.06 1im1A17 TRP 10 HH2 0.00 -0.01 -0.02 -0.04 7.19 7.12 1im1A17 ARG 11 H -0.01 0.15 0.15 -0.55 8.46 8.19 1im1A17 ARG 11 HA -0.19 -0.01 0.33 -0.75 4.34 3.72 1im1A17 ARG 11 HB2 -0.35 -0.03 0.13 -0.04 1.90 1.61 1im1A17 ARG 11 HB3 -0.81 -0.06 -0.07 -0.04 1.80 0.82 1im1A17 ARG 11 HG2 -0.48 -0.07 -0.04 -0.04 1.67 1.04 1im1A17 ARG 11 HG3 -0.76 0.08 -0.21 -0.04 1.67 0.74 1im1A17 ARG 11 HD2 -0.13 0.21 -0.27 -0.04 3.22 2.99 1im1A17 ARG 11 HD3 -0.16 -0.10 -0.11 -0.04 3.22 2.81 1im1A17 CYS 12 H -0.00 0.38 -0.83 -0.55 8.50 7.49 1im1A17 CYS 12 HA -0.03 0.10 0.55 -0.75 4.58 4.45 1im1A17 CYS 12 HB2 0.02 0.12 -0.07 -0.04 2.97 3.00 1im1A17 CYS 12 HB3 0.03 0.24 0.04 -0.04 2.97 3.24