============================================================================= 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 5 1.040 26.229 23.967 18.059 -99.200 -91.000 TRP6 5 1.020 23.955 23.931 18.578 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1qfbA10 GLY 1 HA2 0.04 -0.04 0.10 -0.51 4.01 3.60 1qfbA10 GLY 1 HA3 0.05 -0.04 0.18 -0.51 4.01 3.69 1qfbA10 CYS 2 H 0.07 0.13 0.00 -0.55 8.50 8.15 1qfbA10 CYS 2 HA 0.27 0.26 -0.14 -0.75 4.58 4.22 1qfbA10 CYS 2 HB2 0.10 0.00 0.09 -0.04 2.97 3.11 1qfbA10 CYS 2 HB3 0.24 0.05 0.04 -0.04 2.97 3.26 1qfbA10 GLU 5 H -0.23 0.24 0.19 -0.55 8.60 8.25 1qfbA10 GLU 5 HA -0.55 -0.02 0.22 -0.75 4.29 3.18 1qfbA10 GLU 5 HB2 -3.16 0.08 0.03 -0.04 2.09 -1.01 1qfbA10 GLU 5 HB3 -3.47 -0.16 -0.03 -0.04 1.99 -1.71 1qfbA10 GLU 5 HG2 -0.62 -0.01 0.08 -0.04 2.34 1.75 1qfbA10 GLU 5 HG3 -0.64 0.05 0.05 -0.04 2.34 1.75 1qfbA10 PRO 6 HA 0.01 0.15 0.35 -0.51 4.44 4.44 1qfbA10 PRO 6 HB2 -0.00 0.05 0.07 -0.04 2.28 2.35 1qfbA10 PRO 6 HB3 -0.08 0.04 0.08 -0.04 2.02 2.01 1qfbA10 PRO 6 HG2 -0.06 0.07 -0.06 -0.04 2.03 1.93 1qfbA10 PRO 6 HG3 -0.15 0.06 0.05 -0.04 2.03 1.95 1qfbA10 PRO 6 HD2 -0.95 0.11 0.14 -0.04 3.68 2.93 1qfbA10 PRO 6 HD3 -0.46 0.17 0.20 -0.04 3.65 3.52 1qfbA10 TRP 7 H 0.14 0.11 -0.27 -0.55 7.97 7.39 1qfbA10 TRP 7 HA 0.00 0.17 0.53 -0.75 4.62 4.56 1qfbA10 TRP 7 HB2 0.00 0.03 0.12 -0.04 3.23 3.34 1qfbA10 TRP 7 HB3 0.00 -0.01 0.02 -0.04 3.23 3.20 1qfbA10 TRP 7 HD1 0.00 -0.00 -0.01 -0.04 7.22 7.17 1qfbA10 TRP 7 HE1 0.00 0.02 -0.03 -0.04 10.20 10.14 1qfbA10 TRP 7 HE3 0.00 -0.16 -0.45 -0.04 7.59 6.94 1qfbA10 TRP 7 HZ2 0.00 0.03 -0.05 -0.04 7.44 7.38 1qfbA10 TRP 7 HZ3 0.00 0.01 -0.27 -0.04 7.13 6.84 1qfbA10 TRP 7 HH2 0.00 0.37 -0.16 -0.04 7.19 7.36 1qfbA10 CYS 8 H 0.60 0.18 -0.57 -0.55 8.50 8.15 1qfbA10 CYS 8 HA -0.15 0.14 0.27 -0.75 4.58 4.10 1qfbA10 CYS 8 HB2 0.42 0.05 -0.05 -0.04 2.97 3.35 1qfbA10 CYS 8 HB3 0.16 0.02 0.02 -0.04 2.97 3.14