============================================================================= 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 -3.326 -1.223 1.455 -99.200 -91.000 TRP6 10 1.020 -5.420 -1.707 2.507 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1im1A5 GLY 1 HA2 0.01 -0.01 0.16 -0.51 4.01 3.65 1im1A5 GLY 1 HA3 -0.00 -0.02 0.12 -0.51 4.01 3.60 1im1A5 CYS 2 H 0.02 0.12 0.07 -0.55 8.50 8.16 1im1A5 CYS 2 HA 0.05 0.00 0.28 -0.75 4.58 4.16 1im1A5 CYS 2 HB2 0.04 -0.04 0.18 -0.04 2.97 3.12 1im1A5 CYS 2 HB3 0.06 0.12 0.11 -0.04 2.97 3.21 1im1A5 CYS 3 H -0.01 -0.00 -0.18 -0.55 8.50 7.76 1im1A5 CYS 3 HA -0.01 0.18 0.34 -0.75 4.58 4.33 1im1A5 CYS 3 HB2 -0.02 0.00 -0.09 -0.04 2.97 2.82 1im1A5 CYS 3 HB3 -0.02 0.05 -0.06 -0.04 2.97 2.90 1im1A5 SER 4 H 0.02 0.61 -0.44 -0.55 8.46 8.09 1im1A5 SER 4 HA 0.01 0.07 0.53 -0.75 4.49 4.35 1im1A5 SER 4 HB2 0.01 -0.06 0.01 -0.04 3.95 3.87 1im1A5 SER 4 HB3 0.01 0.23 0.06 -0.04 3.93 4.19 1im1A5 ASP 5 H 0.04 0.62 -0.13 -0.55 8.40 8.38 1im1A5 ASP 5 HA 0.03 0.20 0.76 -0.75 4.63 4.87 1im1A5 ASP 5 HB2 0.03 0.06 -0.07 -0.04 2.71 2.69 1im1A5 ASP 5 HB3 0.05 0.04 0.10 -0.04 2.70 2.85 1im1A5 PRO 6 HA 0.04 0.11 0.26 -0.51 4.44 4.33 1im1A5 PRO 6 HB2 0.02 0.02 0.10 -0.04 2.28 2.38 1im1A5 PRO 6 HB3 0.02 0.06 0.11 -0.04 2.02 2.17 1im1A5 PRO 6 HG2 0.02 0.01 0.03 -0.04 2.03 2.04 1im1A5 PRO 6 HG3 0.01 0.06 0.08 -0.04 2.03 2.13 1im1A5 PRO 6 HD2 0.02 0.08 0.22 -0.04 3.68 3.97 1im1A5 PRO 6 HD3 0.02 0.23 0.21 -0.04 3.65 4.07 1im1A5 ARG 7 H 0.04 0.09 -0.46 -0.55 8.46 7.57 1im1A5 ARG 7 HA 0.01 0.18 0.82 -0.75 4.34 4.59 1im1A5 ARG 7 HB2 0.02 -0.03 0.03 -0.04 1.90 1.87 1im1A5 ARG 7 HB3 0.02 0.02 -0.03 -0.04 1.80 1.77 1im1A5 ARG 7 HG2 -0.01 -0.01 0.03 -0.04 1.67 1.65 1im1A5 ARG 7 HG3 -0.02 0.01 0.14 -0.04 1.67 1.76 1im1A5 ARG 7 HD2 0.00 -0.02 -0.03 -0.04 3.22 3.13 1im1A5 ARG 7 HD3 -0.01 -0.01 0.01 -0.04 3.22 3.17 1im1A5 CYS 8 H 0.09 0.56 -0.01 -0.55 8.50 8.59 1im1A5 CYS 8 HA 0.34 0.09 0.70 -0.75 4.58 4.95 1im1A5 CYS 8 HB2 0.12 -0.08 -0.30 -0.04 2.97 2.68 1im1A5 CYS 8 HB3 0.14 0.23 0.10 -0.04 2.97 3.39 1im1A5 ALA 9 H 0.15 0.05 0.02 -0.55 8.40 8.07 1im1A5 ALA 9 HA 0.08 0.34 0.51 -0.75 4.34 4.51 1im1A5 ALA 9 HB3 0.07 -0.01 -0.00 -0.04 1.41 1.43 1im1A5 TRP 10 H 0.47 -0.01 -0.41 -0.55 7.97 7.47 1im1A5 TRP 10 HA 0.00 0.00 0.36 -0.75 4.62 4.23 1im1A5 TRP 10 HB2 0.00 -0.01 0.04 -0.04 3.23 3.21 1im1A5 TRP 10 HB3 0.00 0.01 0.01 -0.04 3.23 3.21 1im1A5 TRP 10 HD1 0.00 -0.07 -0.15 -0.04 7.22 6.97 1im1A5 TRP 10 HE1 0.00 -0.01 -0.00 -0.04 10.20 10.14 1im1A5 TRP 10 HE3 0.00 -0.02 -0.07 -0.04 7.59 7.46 1im1A5 TRP 10 HZ2 0.00 -0.01 -0.02 -0.04 7.44 7.37 1im1A5 TRP 10 HZ3 0.00 -0.01 -0.03 -0.04 7.13 7.05 1im1A5 TRP 10 HH2 0.00 -0.01 -0.02 -0.04 7.19 7.12 1im1A5 ARG 11 H 0.09 0.11 0.13 -0.55 8.46 8.24 1im1A5 ARG 11 HA -0.10 -0.01 0.33 -0.75 4.34 3.80 1im1A5 ARG 11 HB2 -0.74 -0.08 -0.24 -0.04 1.90 0.81 1im1A5 ARG 11 HB3 -0.74 0.17 -0.03 -0.04 1.80 1.16 1im1A5 ARG 11 HG2 -0.18 -0.02 0.11 -0.04 1.67 1.53 1im1A5 ARG 11 HG3 -0.38 -0.02 0.01 -0.04 1.67 1.23 1im1A5 ARG 11 HD2 -0.34 -0.01 -0.01 -0.04 3.22 2.82 1im1A5 ARG 11 HD3 -0.25 0.05 0.00 -0.04 3.22 2.98 1im1A5 CYS 12 H -0.08 0.44 -0.84 -0.55 8.50 7.48 1im1A5 CYS 12 HA -0.06 0.12 0.52 -0.75 4.58 4.41 1im1A5 CYS 12 HB2 -0.04 0.07 0.06 -0.04 2.97 3.01 1im1A5 CYS 12 HB3 -0.06 -0.04 0.05 -0.04 2.97 2.88