============================================================================= 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 27.929 16.547 34.674 -99.200 -91.000 TRP6 10 1.020 26.177 15.423 33.517 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bypH1 GLY 401 HA2 -0.02 0.01 0.17 -0.51 4.01 3.66 2bypH1 GLY 401 HA3 -0.02 -0.02 0.15 -0.51 4.01 3.61 2bypH1 CYS 402 H -0.04 0.15 0.09 -0.55 8.50 8.16 2bypH1 CYS 402 HA -0.04 0.05 0.40 -0.75 4.58 4.23 2bypH1 CYS 402 HB2 -0.07 0.02 0.11 -0.04 2.97 2.99 2bypH1 CYS 402 HB3 -0.07 -0.02 0.09 -0.04 2.97 2.93 2bypH1 CYS 403 H -0.04 0.07 -0.26 -0.55 8.50 7.73 2bypH1 CYS 403 HA -0.04 0.11 0.30 -0.75 4.58 4.19 2bypH1 CYS 403 HB2 -0.02 -0.00 -0.03 -0.04 2.97 2.87 2bypH1 CYS 403 HB3 -0.02 0.06 0.08 -0.04 2.97 3.04 2bypH1 SER 404 H -0.01 0.29 -0.46 -0.55 8.46 7.73 2bypH1 SER 404 HA 0.00 0.12 0.75 -0.75 4.49 4.62 2bypH1 SER 404 HB2 -0.00 0.23 0.03 -0.04 3.95 4.17 2bypH1 SER 404 HB3 0.00 -0.06 0.08 -0.04 3.93 3.92 2bypH1 ASP 405 H -0.00 0.41 -0.14 -0.55 8.40 8.12 2bypH1 ASP 405 HA 0.02 0.15 0.55 -0.75 4.63 4.60 2bypH1 ASP 405 HB2 0.00 0.15 0.04 -0.04 2.71 2.86 2bypH1 ASP 405 HB3 0.00 -0.00 0.23 -0.04 2.70 2.89 2bypH1 PRO 406 HA 0.08 0.09 0.37 -0.51 4.44 4.46 2bypH1 PRO 406 HB2 0.05 0.03 -0.02 -0.04 2.28 2.30 2bypH1 PRO 406 HB3 0.04 0.06 0.11 -0.04 2.02 2.19 2bypH1 PRO 406 HG2 0.03 0.01 0.09 -0.04 2.03 2.12 2bypH1 PRO 406 HG3 0.03 0.08 0.11 -0.04 2.03 2.20 2bypH1 PRO 406 HD2 0.03 0.05 0.27 -0.04 3.68 3.98 2bypH1 PRO 406 HD3 0.03 0.36 0.32 -0.04 3.65 4.31 2bypH1 ARG 407 H 0.07 0.10 -0.26 -0.55 8.46 7.83 2bypH1 ARG 407 HA 0.16 0.13 0.54 -0.75 4.34 4.41 2bypH1 ARG 407 HB2 0.07 -0.01 -0.01 -0.04 1.90 1.91 2bypH1 ARG 407 HB3 0.11 0.03 0.04 -0.04 1.80 1.94 2bypH1 ARG 407 HG2 0.06 0.03 0.02 -0.04 1.67 1.74 2bypH1 ARG 407 HG3 0.06 -0.06 0.01 -0.04 1.67 1.64 2bypH1 ARG 407 HD2 0.05 0.01 -0.00 -0.04 3.22 3.24 2bypH1 ARG 407 HD3 0.03 0.01 0.00 -0.04 3.22 3.22 2bypH1 CYS 408 H 0.08 0.35 -0.24 -0.55 8.50 8.14 2bypH1 CYS 408 HA -0.11 0.18 0.83 -0.75 4.58 4.72 2bypH1 CYS 408 HB2 -0.02 -0.06 -0.05 -0.04 2.97 2.80 2bypH1 CYS 408 HB3 -0.05 0.27 0.17 -0.04 2.97 3.32 2bypH1 ALA 409 H 0.05 0.41 0.13 -0.55 8.40 8.44 2bypH1 ALA 409 HA -0.08 -0.03 0.06 -0.75 4.34 3.53 2bypH1 ALA 409 HB3 0.03 0.02 -0.03 -0.04 1.41 1.39 2bypH1 TRP 410 H 0.29 0.11 -0.41 -0.55 7.97 7.41 2bypH1 TRP 410 HA 0.00 0.05 0.41 -0.75 4.62 4.33 2bypH1 TRP 410 HB2 0.00 -0.01 0.05 -0.04 3.23 3.22 2bypH1 TRP 410 HB3 0.00 -0.01 0.03 -0.04 3.23 3.21 2bypH1 TRP 410 HD1 0.00 -0.00 -0.33 -0.04 7.22 6.85 2bypH1 TRP 410 HE1 0.00 0.30 0.05 -0.04 10.20 10.50 2bypH1 TRP 410 HE3 0.00 -0.01 -0.21 -0.04 7.59 7.33 2bypH1 TRP 410 HZ2 0.00 -0.01 -0.00 -0.04 7.44 7.39 2bypH1 TRP 410 HZ3 0.00 -0.02 -0.06 -0.04 7.13 7.01 2bypH1 TRP 410 HH2 0.00 -0.03 -0.03 -0.04 7.19 7.09 2bypH1 ARG 411 H -0.76 0.64 -0.40 -0.55 8.46 7.38 2bypH1 ARG 411 HA -0.56 0.10 0.40 -0.75 4.34 3.52 2bypH1 ARG 411 HB2 -0.53 0.05 0.06 -0.04 1.90 1.43 2bypH1 ARG 411 HB3 -0.49 -0.06 0.05 -0.04 1.80 1.25 2bypH1 ARG 411 HG2 -2.32 -0.03 -0.05 -0.04 1.67 -0.78 2bypH1 ARG 411 HG3 -1.84 0.13 0.05 -0.04 1.67 -0.03 2bypH1 ARG 411 HD2 -0.43 -0.03 0.04 -0.04 3.22 2.76 2bypH1 ARG 411 HD3 -0.43 -0.04 0.02 -0.04 3.22 2.73