============================================================================= 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 -3.519 -1.426 1.008 -99.200 -91.000 TRP6 10 1.020 -5.300 -2.779 1.872 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1im1A8 GLY 1 HA2 0.02 0.03 0.12 -0.51 4.01 3.67 1im1A8 GLY 1 HA3 0.02 -0.05 0.19 -0.51 4.01 3.66 1im1A8 CYS 2 H 0.04 0.12 0.09 -0.55 8.50 8.20 1im1A8 CYS 2 HA 0.05 0.03 0.47 -0.75 4.58 4.38 1im1A8 CYS 2 HB2 0.08 -0.05 0.18 -0.04 2.97 3.14 1im1A8 CYS 2 HB3 0.13 0.19 0.09 -0.04 2.97 3.34 1im1A8 CYS 3 H 0.06 0.03 -0.09 -0.55 8.50 7.95 1im1A8 CYS 3 HA 0.08 0.24 0.20 -0.75 4.58 4.35 1im1A8 CYS 3 HB2 0.03 -0.01 -0.04 -0.04 2.97 2.90 1im1A8 CYS 3 HB3 0.03 -0.00 0.03 -0.04 2.97 2.99 1im1A8 SER 4 H 0.04 0.21 -0.70 -0.55 8.46 7.45 1im1A8 SER 4 HA 0.02 0.02 0.54 -0.75 4.49 4.33 1im1A8 SER 4 HB2 0.02 0.13 -0.01 -0.04 3.95 4.05 1im1A8 SER 4 HB3 0.02 -0.10 0.04 -0.04 3.93 3.84 1im1A8 ASP 5 H 0.04 0.52 -0.11 -0.55 8.40 8.30 1im1A8 ASP 5 HA 0.02 0.08 0.49 -0.75 4.63 4.46 1im1A8 ASP 5 HB2 0.02 0.05 0.10 -0.04 2.71 2.83 1im1A8 ASP 5 HB3 0.03 0.08 0.18 -0.04 2.70 2.95 1im1A8 PRO 6 HA 0.03 0.17 0.25 -0.51 4.44 4.38 1im1A8 PRO 6 HB2 0.01 0.01 0.07 -0.04 2.28 2.33 1im1A8 PRO 6 HB3 0.01 0.07 0.12 -0.04 2.02 2.18 1im1A8 PRO 6 HG2 -0.00 -0.01 0.07 -0.04 2.03 2.05 1im1A8 PRO 6 HG3 0.00 0.05 0.09 -0.04 2.03 2.14 1im1A8 PRO 6 HD2 0.01 0.04 0.23 -0.04 3.68 3.92 1im1A8 PRO 6 HD3 0.01 0.26 0.27 -0.04 3.65 4.15 1im1A8 ARG 7 H -0.00 0.10 -0.36 -0.55 8.46 7.64 1im1A8 ARG 7 HA -0.05 0.17 0.73 -0.75 4.34 4.43 1im1A8 ARG 7 HB2 -0.03 -0.03 0.05 -0.04 1.90 1.85 1im1A8 ARG 7 HB3 -0.07 0.03 0.01 -0.04 1.80 1.73 1im1A8 ARG 7 HG2 -0.09 0.01 0.10 -0.04 1.67 1.66 1im1A8 ARG 7 HG3 -0.04 0.01 -0.01 -0.04 1.67 1.59 1im1A8 ARG 7 HD2 -0.05 0.00 0.01 -0.04 3.22 3.14 1im1A8 ARG 7 HD3 -0.04 -0.01 0.00 -0.04 3.22 3.14 1im1A8 CYS 8 H 0.03 0.43 -0.29 -0.55 8.50 8.11 1im1A8 CYS 8 HA 0.02 0.09 0.62 -0.75 4.58 4.57 1im1A8 CYS 8 HB2 0.01 -0.08 -0.19 -0.04 2.97 2.67 1im1A8 CYS 8 HB3 0.08 0.16 0.14 -0.04 2.97 3.31 1im1A8 ALA 9 H 0.11 0.05 -0.13 -0.55 8.40 7.88 1im1A8 ALA 9 HA 0.12 0.09 0.62 -0.75 4.34 4.42 1im1A8 ALA 9 HB3 0.07 0.02 -0.01 -0.04 1.41 1.45 1im1A8 TRP 10 H 0.43 -0.02 -0.37 -0.55 7.97 7.46 1im1A8 TRP 10 HA 0.00 0.09 0.59 -0.75 4.62 4.55 1im1A8 TRP 10 HB2 0.00 -0.03 0.06 -0.04 3.23 3.22 1im1A8 TRP 10 HB3 0.00 0.03 0.01 -0.04 3.23 3.22 1im1A8 TRP 10 HD1 0.00 0.11 -0.32 -0.04 7.22 6.96 1im1A8 TRP 10 HE1 0.00 -0.02 -0.08 -0.04 10.20 10.06 1im1A8 TRP 10 HE3 0.00 -0.01 -0.02 -0.04 7.59 7.52 1im1A8 TRP 10 HZ2 0.00 -0.01 -0.03 -0.04 7.44 7.35 1im1A8 TRP 10 HZ3 0.00 -0.01 -0.01 -0.04 7.13 7.07 1im1A8 TRP 10 HH2 0.00 -0.01 -0.02 -0.04 7.19 7.12 1im1A8 ARG 11 H -0.19 0.11 0.04 -0.55 8.46 7.86 1im1A8 ARG 11 HA -0.43 -0.02 0.28 -0.75 4.34 3.43 1im1A8 ARG 11 HB2 -2.04 -0.07 -0.23 -0.04 1.90 -0.48 1im1A8 ARG 11 HB3 -0.97 0.21 -0.42 -0.04 1.80 0.58 1im1A8 ARG 11 HG2 -0.36 0.01 0.03 -0.04 1.67 1.31 1im1A8 ARG 11 HG3 -0.55 -0.03 0.05 -0.04 1.67 1.10 1im1A8 ARG 11 HD2 -0.94 -0.02 -0.04 -0.04 3.22 2.17 1im1A8 ARG 11 HD3 -0.44 0.03 -0.08 -0.04 3.22 2.69 1im1A8 CYS 12 H -0.07 0.33 -0.93 -0.55 8.50 7.29 1im1A8 CYS 12 HA -0.07 0.15 0.55 -0.75 4.58 4.45 1im1A8 CYS 12 HB2 -0.00 0.03 0.04 -0.04 2.97 2.99 1im1A8 CYS 12 HB3 -0.03 -0.03 0.05 -0.04 2.97 2.92