============================================================================= 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 3 1.040 -37.244 17.154 16.428 -99.200 -91.000 TRP6 3 1.020 -37.500 16.842 14.094 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hdsF1 ALA 2 HA 0.02 -0.08 0.23 -0.75 4.34 3.76 3hdsF1 ALA 2 HB3 0.03 -0.01 0.00 -0.04 1.41 1.39 3hdsF1 SER 3 H 0.03 0.17 0.14 -0.55 8.46 8.25 3hdsF1 SER 3 HA -0.08 0.12 0.61 -0.75 4.49 4.39 3hdsF1 SER 3 HB2 -0.13 0.02 0.08 -0.04 3.95 3.88 3hdsF1 SER 3 HB3 -0.06 0.09 -0.16 -0.04 3.93 3.75 3hdsF1 TRP 4 H -0.33 0.31 0.21 -0.55 7.97 7.62 3hdsF1 TRP 4 HA 0.00 0.12 0.54 -0.75 4.62 4.53 3hdsF1 TRP 4 HB2 0.00 0.01 0.09 -0.04 3.23 3.29 3hdsF1 TRP 4 HB3 0.00 0.06 0.01 -0.04 3.23 3.26 3hdsF1 TRP 4 HD1 0.00 0.02 -0.11 -0.04 7.22 7.08 3hdsF1 TRP 4 HE1 0.00 0.01 -0.03 -0.04 10.20 10.14 3hdsF1 TRP 4 HE3 0.00 0.00 -0.49 -0.04 7.59 7.06 3hdsF1 TRP 4 HZ2 0.00 0.01 -0.02 -0.04 7.44 7.38 3hdsF1 TRP 4 HZ3 0.00 -0.06 -0.09 -0.04 7.13 6.94 3hdsF1 TRP 4 HH2 0.00 -0.00 -0.03 -0.04 7.19 7.12 3hdsF1 SER 5 H 0.30 0.29 0.18 -0.55 8.46 8.68 3hdsF1 SER 5 HA 0.23 0.08 0.41 -0.75 4.49 4.46 3hdsF1 SER 5 HB2 0.03 0.02 0.11 -0.04 3.95 4.06 3hdsF1 SER 5 HB3 -0.05 0.09 -0.04 -0.04 3.93 3.88 3hdsF1 ALA 6 H 0.19 0.14 0.05 -0.55 8.40 8.23 3hdsF1 ALA 6 HA 0.12 0.18 0.49 -0.75 4.34 4.38 3hdsF1 ALA 6 HB3 0.12 0.02 0.08 -0.04 1.41 1.58