============================================================================= 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 25.710 15.334 69.647 -99.200 -91.000 TRP6 10 1.020 23.842 14.005 70.241 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bypG1 GLY 401 HA2 -0.01 0.02 0.16 -0.51 4.01 3.67 2bypG1 GLY 401 HA3 -0.02 -0.03 0.15 -0.51 4.01 3.60 2bypG1 CYS 402 H -0.03 0.15 0.09 -0.55 8.50 8.17 2bypG1 CYS 402 HA -0.04 0.06 0.29 -0.75 4.58 4.15 2bypG1 CYS 402 HB2 -0.06 0.02 0.10 -0.04 2.97 2.99 2bypG1 CYS 402 HB3 -0.07 -0.01 0.12 -0.04 2.97 2.97 2bypG1 CYS 403 H -0.04 0.07 -0.18 -0.55 8.50 7.81 2bypG1 CYS 403 HA -0.04 0.11 0.30 -0.75 4.58 4.20 2bypG1 CYS 403 HB2 -0.02 -0.01 0.00 -0.04 2.97 2.90 2bypG1 CYS 403 HB3 -0.02 0.06 0.07 -0.04 2.97 3.04 2bypG1 SER 404 H -0.01 0.26 -0.47 -0.55 8.46 7.70 2bypG1 SER 404 HA 0.00 0.14 0.77 -0.75 4.49 4.65 2bypG1 SER 404 HB2 -0.00 0.21 -0.02 -0.04 3.95 4.10 2bypG1 SER 404 HB3 0.00 -0.04 0.06 -0.04 3.93 3.91 2bypG1 ASP 405 H -0.00 0.34 -0.17 -0.55 8.40 8.02 2bypG1 ASP 405 HA 0.02 0.16 0.69 -0.75 4.63 4.74 2bypG1 ASP 405 HB2 0.00 0.16 0.06 -0.04 2.71 2.89 2bypG1 ASP 405 HB3 0.00 0.01 0.22 -0.04 2.70 2.89 2bypG1 PRO 406 HA 0.08 0.09 0.28 -0.51 4.44 4.38 2bypG1 PRO 406 HB2 0.05 0.03 0.03 -0.04 2.28 2.35 2bypG1 PRO 406 HB3 0.04 0.06 0.10 -0.04 2.02 2.18 2bypG1 PRO 406 HG2 0.04 0.00 0.07 -0.04 2.03 2.10 2bypG1 PRO 406 HG3 0.03 0.07 0.10 -0.04 2.03 2.18 2bypG1 PRO 406 HD2 0.03 0.05 0.25 -0.04 3.68 3.96 2bypG1 PRO 406 HD3 0.03 0.33 0.30 -0.04 3.65 4.26 2bypG1 ARG 407 H 0.07 0.09 -0.33 -0.55 8.46 7.74 2bypG1 ARG 407 HA 0.16 0.14 0.59 -0.75 4.34 4.47 2bypG1 ARG 407 HB2 0.08 -0.00 -0.02 -0.04 1.90 1.92 2bypG1 ARG 407 HB3 0.11 0.02 0.07 -0.04 1.80 1.97 2bypG1 ARG 407 HG2 0.06 0.03 -0.00 -0.04 1.67 1.72 2bypG1 ARG 407 HG3 0.05 -0.06 -0.01 -0.04 1.67 1.62 2bypG1 ARG 407 HD2 0.05 0.01 -0.00 -0.04 3.22 3.23 2bypG1 ARG 407 HD3 0.03 0.01 -0.00 -0.04 3.22 3.22 2bypG1 CYS 408 H 0.08 0.41 -0.18 -0.55 8.50 8.26 2bypG1 CYS 408 HA -0.08 0.18 0.86 -0.75 4.58 4.79 2bypG1 CYS 408 HB2 -0.01 -0.07 -0.05 -0.04 2.97 2.81 2bypG1 CYS 408 HB3 -0.04 0.24 0.16 -0.04 2.97 3.29 2bypG1 ALA 409 H 0.06 0.42 0.11 -0.55 8.40 8.44 2bypG1 ALA 409 HA -0.08 -0.02 0.08 -0.75 4.34 3.57 2bypG1 ALA 409 HB3 0.03 0.01 -0.06 -0.04 1.41 1.35 2bypG1 TRP 410 H 0.28 0.12 -0.40 -0.55 7.97 7.43 2bypG1 TRP 410 HA 0.00 0.05 0.44 -0.75 4.62 4.35 2bypG1 TRP 410 HB2 0.00 -0.01 0.05 -0.04 3.23 3.22 2bypG1 TRP 410 HB3 0.00 0.00 0.02 -0.04 3.23 3.21 2bypG1 TRP 410 HD1 0.00 -0.01 -0.34 -0.04 7.22 6.83 2bypG1 TRP 410 HE1 0.00 0.26 0.08 -0.04 10.20 10.49 2bypG1 TRP 410 HE3 0.00 -0.01 -0.19 -0.04 7.59 7.35 2bypG1 TRP 410 HZ2 0.00 -0.01 -0.00 -0.04 7.44 7.38 2bypG1 TRP 410 HZ3 0.00 -0.02 -0.06 -0.04 7.13 7.01 2bypG1 TRP 410 HH2 0.00 -0.03 -0.03 -0.04 7.19 7.09 2bypG1 ARG 411 H -0.72 0.55 -0.45 -0.55 8.46 7.28 2bypG1 ARG 411 HA -0.57 0.09 0.34 -0.75 4.34 3.45 2bypG1 ARG 411 HB2 -0.50 0.08 0.06 -0.04 1.90 1.50 2bypG1 ARG 411 HB3 -0.45 -0.06 0.04 -0.04 1.80 1.29 2bypG1 ARG 411 HG2 -1.68 -0.03 -0.04 -0.04 1.67 -0.13 2bypG1 ARG 411 HG3 -1.93 0.07 0.01 -0.04 1.67 -0.22 2bypG1 ARG 411 HD2 -0.43 -0.01 0.05 -0.04 3.22 2.80 2bypG1 ARG 411 HD3 -0.39 -0.05 0.02 -0.04 3.22 2.76