============================================================================= 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 -2.772 -3.031 -0.401 -99.200 -91.000 TRP6 10 1.020 -4.689 -3.238 1.030 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1im1A7 GLY 1 HA2 -0.03 0.03 0.10 -0.51 4.01 3.61 1im1A7 GLY 1 HA3 -0.03 -0.07 0.15 -0.51 4.01 3.54 1im1A7 CYS 2 H -0.06 0.12 0.08 -0.55 8.50 8.10 1im1A7 CYS 2 HA -0.06 0.04 0.64 -0.75 4.58 4.44 1im1A7 CYS 2 HB2 -0.10 -0.05 0.18 -0.04 2.97 2.97 1im1A7 CYS 2 HB3 -0.16 0.18 0.08 -0.04 2.97 3.03 1im1A7 CYS 3 H -0.07 0.01 -0.10 -0.55 8.50 7.80 1im1A7 CYS 3 HA -0.06 0.15 0.27 -0.75 4.58 4.19 1im1A7 CYS 3 HB2 -0.04 0.01 -0.03 -0.04 2.97 2.87 1im1A7 CYS 3 HB3 -0.03 0.03 0.10 -0.04 2.97 3.02 1im1A7 SER 4 H -0.03 0.22 -1.19 -0.55 8.46 6.92 1im1A7 SER 4 HA -0.01 0.07 0.63 -0.75 4.49 4.43 1im1A7 SER 4 HB2 -0.01 0.21 -0.04 -0.04 3.95 4.06 1im1A7 SER 4 HB3 -0.01 -0.11 0.07 -0.04 3.93 3.84 1im1A7 ASP 5 H -0.02 0.51 0.08 -0.55 8.40 8.43 1im1A7 ASP 5 HA 0.00 0.13 0.75 -0.75 4.63 4.77 1im1A7 ASP 5 HB2 -0.01 0.07 0.14 -0.04 2.71 2.86 1im1A7 ASP 5 HB3 -0.02 0.09 0.29 -0.04 2.70 3.02 1im1A7 PRO 6 HA 0.04 0.12 0.32 -0.51 4.44 4.41 1im1A7 PRO 6 HB2 0.04 0.02 0.07 -0.04 2.28 2.37 1im1A7 PRO 6 HB3 0.03 0.07 0.10 -0.04 2.02 2.17 1im1A7 PRO 6 HG2 0.03 -0.00 0.05 -0.04 2.03 2.07 1im1A7 PRO 6 HG3 0.02 0.06 0.09 -0.04 2.03 2.15 1im1A7 PRO 6 HD2 0.02 0.05 0.26 -0.04 3.68 3.97 1im1A7 PRO 6 HD3 0.01 0.32 0.24 -0.04 3.65 4.18 1im1A7 ARG 7 H 0.05 0.08 -0.47 -0.55 8.46 7.57 1im1A7 ARG 7 HA 0.15 0.16 0.74 -0.75 4.34 4.63 1im1A7 ARG 7 HB2 0.06 -0.03 0.05 -0.04 1.90 1.94 1im1A7 ARG 7 HB3 0.11 0.03 -0.02 -0.04 1.80 1.89 1im1A7 ARG 7 HG2 0.07 -0.00 0.03 -0.04 1.67 1.73 1im1A7 ARG 7 HG3 0.11 0.02 0.10 -0.04 1.67 1.86 1im1A7 ARG 7 HD2 0.04 0.00 -0.01 -0.04 3.22 3.22 1im1A7 ARG 7 HD3 0.06 0.04 -0.11 -0.04 3.22 3.16 1im1A7 CYS 8 H 0.05 0.50 -0.21 -0.55 8.50 8.29 1im1A7 CYS 8 HA -0.31 0.15 0.70 -0.75 4.58 4.37 1im1A7 CYS 8 HB2 -0.05 -0.10 -0.13 -0.04 2.97 2.66 1im1A7 CYS 8 HB3 -0.10 0.11 0.21 -0.04 2.97 3.16 1im1A7 ALA 9 H 0.08 0.06 -0.10 -0.55 8.40 7.89 1im1A7 ALA 9 HA -0.02 0.09 0.51 -0.75 4.34 4.16 1im1A7 ALA 9 HB3 0.06 -0.00 -0.01 -0.04 1.41 1.43 1im1A7 TRP 10 H 0.33 0.06 -0.17 -0.55 7.97 7.64 1im1A7 TRP 10 HA 0.00 0.08 0.55 -0.75 4.62 4.49 1im1A7 TRP 10 HB2 0.00 -0.00 0.04 -0.04 3.23 3.23 1im1A7 TRP 10 HB3 0.00 0.01 0.05 -0.04 3.23 3.24 1im1A7 TRP 10 HD1 0.00 -0.04 -0.16 -0.04 7.22 6.98 1im1A7 TRP 10 HE1 0.00 0.21 0.12 -0.04 10.20 10.49 1im1A7 TRP 10 HE3 0.00 -0.02 -0.12 -0.04 7.59 7.40 1im1A7 TRP 10 HZ2 0.00 -0.00 -0.01 -0.04 7.44 7.39 1im1A7 TRP 10 HZ3 0.00 -0.01 -0.04 -0.04 7.13 7.04 1im1A7 TRP 10 HH2 0.00 -0.01 -0.03 -0.04 7.19 7.11 1im1A7 ARG 11 H 0.15 0.16 0.07 -0.55 8.46 8.28 1im1A7 ARG 11 HA -0.04 -0.00 0.31 -0.75 4.34 3.85 1im1A7 ARG 11 HB2 -1.28 -0.06 -0.21 -0.04 1.90 0.31 1im1A7 ARG 11 HB3 -0.76 0.15 0.14 -0.04 1.80 1.29 1im1A7 ARG 11 HG2 -0.21 -0.02 0.08 -0.04 1.67 1.48 1im1A7 ARG 11 HG3 -0.11 -0.03 0.07 -0.04 1.67 1.57 1im1A7 ARG 11 HD2 -0.13 -0.03 0.01 -0.04 3.22 3.03 1im1A7 ARG 11 HD3 -0.50 -0.01 -0.02 -0.04 3.22 2.65 1im1A7 CYS 12 H -0.16 0.28 -1.11 -0.55 8.50 6.97 1im1A7 CYS 12 HA -0.11 0.03 0.28 -0.75 4.58 4.03 1im1A7 CYS 12 HB2 -0.09 0.12 0.02 -0.04 2.97 2.98 1im1A7 CYS 12 HB3 -0.04 0.12 0.07 -0.04 2.97 3.08