============================================================================= 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 2 1.040 4.688 -25.052 -1.054 -99.200 -91.000 TRP6 2 1.020 5.780 -25.420 1.003 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ephH1 ASP 604 HA 0.08 -0.08 0.20 -0.75 4.63 4.07 2ephH1 ASP 604 HB2 0.04 -0.01 0.02 -0.04 2.71 2.72 2ephH1 ASP 604 HB3 0.05 0.01 0.00 -0.04 2.70 2.73 2ephH1 TRP 605 H 0.27 0.11 0.03 -0.55 7.97 7.82 2ephH1 TRP 605 HA 0.00 0.07 0.22 -0.75 4.62 4.16 2ephH1 TRP 605 HB2 0.00 -0.00 0.13 -0.04 3.23 3.32 2ephH1 TRP 605 HB3 0.00 -0.01 0.23 -0.04 3.23 3.41 2ephH1 TRP 605 HD1 0.00 0.04 -0.22 -0.04 7.22 7.00 2ephH1 TRP 605 HE1 0.00 -0.01 -0.04 -0.04 10.20 10.12 2ephH1 TRP 605 HE3 0.00 -0.00 0.03 -0.04 7.59 7.57 2ephH1 TRP 605 HZ2 0.00 -0.00 -0.01 -0.04 7.44 7.39 2ephH1 TRP 605 HZ3 0.00 -0.00 0.01 -0.04 7.13 7.09 2ephH1 TRP 605 HH2 0.00 -0.01 -0.00 -0.04 7.19 7.14 2ephH1 ASN 606 H 0.20 0.43 0.34 -0.55 8.53 8.96 2ephH1 ASN 606 HA 0.10 0.06 0.20 -0.75 4.76 4.36 2ephH1 ASN 606 HB2 0.21 -0.05 -0.17 -0.04 2.88 2.84 2ephH1 ASN 606 HB3 0.07 0.11 0.16 -0.04 2.79 3.09 2ephH1 ASN 606 HD21 0.05 -0.01 0.01 -0.04 7.03 7.04 2ephH1 ASN 606 HD22 0.10 -0.01 -0.01 -0.04 7.74 7.79