============================================================================= 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 -3.835 -2.280 0.550 -99.200 -91.000 TRP6 10 1.020 -6.077 -3.115 0.734 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1im1A11 GLY 1 HA2 0.01 0.01 0.11 -0.51 4.01 3.64 1im1A11 GLY 1 HA3 0.01 -0.04 0.16 -0.51 4.01 3.63 1im1A11 CYS 2 H 0.02 0.12 0.07 -0.55 8.50 8.16 1im1A11 CYS 2 HA 0.04 0.02 0.37 -0.75 4.58 4.26 1im1A11 CYS 2 HB2 0.04 -0.03 0.14 -0.04 2.97 3.08 1im1A11 CYS 2 HB3 0.02 -0.04 0.19 -0.04 2.97 3.09 1im1A11 CYS 3 H 0.01 0.06 -0.08 -0.55 8.50 7.94 1im1A11 CYS 3 HA 0.01 0.14 0.25 -0.75 4.58 4.23 1im1A11 CYS 3 HB2 -0.00 -0.01 -0.04 -0.04 2.97 2.87 1im1A11 CYS 3 HB3 -0.00 -0.01 -0.01 -0.04 2.97 2.91 1im1A11 SER 4 H 0.02 0.33 -0.78 -0.55 8.46 7.48 1im1A11 SER 4 HA 0.01 0.01 0.44 -0.75 4.49 4.20 1im1A11 SER 4 HB2 0.01 0.19 0.02 -0.04 3.95 4.13 1im1A11 SER 4 HB3 0.01 -0.11 0.11 -0.04 3.93 3.89 1im1A11 ASP 5 H 0.03 0.61 -0.29 -0.55 8.40 8.20 1im1A11 ASP 5 HA 0.02 0.17 0.82 -0.75 4.63 4.89 1im1A11 ASP 5 HB2 0.03 0.07 -0.07 -0.04 2.71 2.70 1im1A11 ASP 5 HB3 0.04 0.07 0.07 -0.04 2.70 2.84 1im1A11 PRO 6 HA 0.04 0.13 0.30 -0.51 4.44 4.41 1im1A11 PRO 6 HB2 0.03 0.03 0.04 -0.04 2.28 2.34 1im1A11 PRO 6 HB3 0.02 0.06 0.11 -0.04 2.02 2.18 1im1A11 PRO 6 HG2 0.02 -0.01 0.12 -0.04 2.03 2.12 1im1A11 PRO 6 HG3 0.02 0.07 0.09 -0.04 2.03 2.17 1im1A11 PRO 6 HD2 0.02 0.11 0.24 -0.04 3.68 4.01 1im1A11 PRO 6 HD3 0.02 0.22 0.14 -0.04 3.65 3.99 1im1A11 ARG 7 H 0.04 0.15 -0.26 -0.55 8.46 7.83 1im1A11 ARG 7 HA 0.03 0.09 0.43 -0.75 4.34 4.14 1im1A11 ARG 7 HB2 0.01 -0.02 0.08 -0.04 1.90 1.92 1im1A11 ARG 7 HB3 0.02 0.05 -0.03 -0.04 1.80 1.80 1im1A11 ARG 7 HG2 -0.04 0.02 0.14 -0.04 1.67 1.75 1im1A11 ARG 7 HG3 -0.02 -0.01 0.06 -0.04 1.67 1.65 1im1A11 ARG 7 HD2 -0.01 0.01 0.00 -0.04 3.22 3.18 1im1A11 ARG 7 HD3 -0.03 -0.00 0.02 -0.04 3.22 3.16 1im1A11 CYS 8 H 0.09 0.41 -0.56 -0.55 8.50 7.89 1im1A11 CYS 8 HA 0.36 0.10 0.51 -0.75 4.58 4.80 1im1A11 CYS 8 HB2 0.10 -0.08 -0.21 -0.04 2.97 2.74 1im1A11 CYS 8 HB3 0.09 0.21 0.16 -0.04 2.97 3.38 1im1A11 ALA 9 H 0.13 0.18 -0.08 -0.55 8.40 8.08 1im1A11 ALA 9 HA 0.04 0.08 0.59 -0.75 4.34 4.30 1im1A11 ALA 9 HB3 0.06 0.00 0.07 -0.04 1.41 1.50 1im1A11 TRP 10 H 0.36 0.07 -0.27 -0.55 7.97 7.59 1im1A11 TRP 10 HA 0.00 0.02 0.56 -0.75 4.62 4.45 1im1A11 TRP 10 HB2 0.00 -0.02 0.05 -0.04 3.23 3.22 1im1A11 TRP 10 HB3 0.00 0.03 0.03 -0.04 3.23 3.25 1im1A11 TRP 10 HD1 0.00 -0.03 -0.14 -0.04 7.22 7.01 1im1A11 TRP 10 HE1 0.00 0.00 -0.08 -0.04 10.20 10.08 1im1A11 TRP 10 HE3 0.00 -0.03 -0.03 -0.04 7.59 7.50 1im1A11 TRP 10 HZ2 0.00 0.00 -0.04 -0.04 7.44 7.36 1im1A11 TRP 10 HZ3 0.00 -0.01 -0.02 -0.04 7.13 7.06 1im1A11 TRP 10 HH2 0.00 -0.01 -0.02 -0.04 7.19 7.12 1im1A11 ARG 11 H -0.28 0.10 0.11 -0.55 8.46 7.83 1im1A11 ARG 11 HA -0.44 -0.01 0.31 -0.75 4.34 3.44 1im1A11 ARG 11 HB2 -2.35 -0.07 -0.12 -0.04 1.90 -0.69 1im1A11 ARG 11 HB3 -1.38 0.13 -0.07 -0.04 1.80 0.43 1im1A11 ARG 11 HG2 -0.53 0.02 0.07 -0.04 1.67 1.19 1im1A11 ARG 11 HG3 -0.44 -0.01 0.10 -0.04 1.67 1.27 1im1A11 ARG 11 HD2 -1.03 0.00 -0.01 -0.04 3.22 2.15 1im1A11 ARG 11 HD3 -0.32 -0.00 0.02 -0.04 3.22 2.87 1im1A11 CYS 12 H -0.18 0.20 -0.78 -0.55 8.50 7.19 1im1A11 CYS 12 HA -0.11 0.10 0.18 -0.75 4.58 4.00 1im1A11 CYS 12 HB2 -0.04 0.14 0.05 -0.04 2.97 3.08 1im1A11 CYS 12 HB3 -0.06 0.04 0.05 -0.04 2.97 2.96