============================================================================= 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 4 1.040 3.446 52.753 85.637 -99.200 -91.000 TRP6 4 1.020 2.567 53.241 87.776 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3idnC1 GLU 1 HA -0.01 -0.06 0.15 -0.75 4.29 3.61 3idnC1 GLU 1 HB2 -0.02 -0.09 0.13 -0.04 2.09 2.07 3idnC1 GLU 1 HB3 -0.01 -0.03 0.06 -0.04 1.99 1.97 3idnC1 GLU 1 HG2 -0.02 0.17 -0.30 -0.04 2.34 2.15 3idnC1 GLU 1 HG3 -0.02 -0.01 -0.01 -0.04 2.34 2.25 3idnC1 LEU 2 H -0.01 0.06 0.10 -0.55 8.37 7.97 3idnC1 LEU 2 HA -0.00 0.10 0.68 -0.75 4.35 4.38 3idnC1 LEU 2 HB2 -0.01 0.01 0.10 -0.04 1.64 1.69 3idnC1 LEU 2 HB3 -0.00 0.02 0.02 -0.04 1.64 1.64 3idnC1 LEU 2 HG -0.00 -0.04 -0.06 -0.04 1.64 1.49 3idnC1 LEU 2 HD13 0.00 -0.00 -0.03 -0.04 0.93 0.85 3idnC1 LEU 2 HD23 0.01 -0.00 -0.01 -0.04 0.89 0.84 3idnC1 ASP 3 H 0.01 0.04 0.10 -0.55 8.40 8.00 3idnC1 ASP 3 HA -0.01 0.14 0.27 -0.75 4.63 4.27 3idnC1 ASP 3 HB2 0.04 0.01 0.10 -0.04 2.71 2.82 3idnC1 ASP 3 HB3 0.06 -0.07 0.01 -0.04 2.70 2.66 3idnC1 TRP 5 HA 0.00 0.00 0.29 -0.75 4.62 4.16 3idnC1 TRP 5 HB2 0.00 -0.04 -0.01 -0.04 3.23 3.14 3idnC1 TRP 5 HB3 0.00 -0.01 0.12 -0.04 3.23 3.30 3idnC1 TRP 5 HD1 0.00 -0.03 0.06 -0.04 7.22 7.21 3idnC1 TRP 5 HE1 0.00 -0.00 0.03 -0.04 10.20 10.18 3idnC1 TRP 5 HE3 0.00 0.02 0.04 -0.04 7.59 7.60 3idnC1 TRP 5 HZ2 0.00 -0.01 0.01 -0.04 7.44 7.40 3idnC1 TRP 5 HZ3 0.00 -0.00 0.01 -0.04 7.13 7.10 3idnC1 TRP 5 HH2 0.00 -0.01 0.01 -0.04 7.19 7.15 3idnC1 ALA 6 H 0.05 0.37 -1.24 -0.55 8.40 7.02 3idnC1 ALA 6 HA 0.09 0.02 0.36 -0.75 4.34 4.05 3idnC1 ALA 6 HB3 0.03 -0.01 0.01 -0.04 1.41 1.40 3idnC1 SER 7 H 0.05 0.11 0.07 -0.55 8.46 8.14 3idnC1 SER 7 HA 0.03 0.00 0.18 -0.75 4.49 3.95 3idnC1 SER 7 HB2 0.02 0.39 0.47 -0.04 3.95 4.79 3idnC1 SER 7 HB3 0.02 -0.04 0.10 -0.04 3.93 3.96