============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. TRP 3 1.040 -5.458 15.012 34.388 -99.200 -91.000 TRP6 3 1.020 -4.432 14.812 36.507 -99.200 -91.000 HIS 6 0.900 -12.936 24.928 28.335 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pz5C1 MET 1 HA -0.10 -0.03 0.12 -0.75 4.52 3.76 1pz5C1 MET 1 HB2 -0.33 -0.15 0.15 -0.04 2.15 1.78 1pz5C1 MET 1 HB3 -0.18 -0.01 0.06 -0.04 2.03 1.86 1pz5C1 MET 1 HG2 -0.19 -0.03 -0.04 -0.04 2.63 2.33 1pz5C1 MET 1 HG3 -0.97 0.02 -0.26 -0.04 2.56 1.30 1pz5C1 MET 1 HE3 -0.15 -0.01 0.01 -0.04 2.10 1.91 1pz5C1 ASP 2 H -0.30 0.13 0.09 -0.55 8.40 7.77 1pz5C1 ASP 2 HA -0.05 0.17 0.85 -0.75 4.63 4.84 1pz5C1 ASP 2 HB2 -0.13 0.00 -0.02 -0.04 2.71 2.52 1pz5C1 ASP 2 HB3 -0.04 -0.14 -0.10 -0.04 2.70 2.38 1pz5C1 TRP 3 H 0.18 0.14 0.10 -0.55 7.97 7.84 1pz5C1 TRP 3 HA 0.01 0.29 1.03 -0.75 4.62 5.19 1pz5C1 TRP 3 HB2 0.01 -0.01 0.08 -0.04 3.23 3.27 1pz5C1 TRP 3 HB3 0.01 -0.01 0.19 -0.04 3.23 3.38 1pz5C1 TRP 3 HD1 0.01 0.04 -0.11 -0.04 7.22 7.11 1pz5C1 TRP 3 HE1 0.00 0.08 -0.13 -0.04 10.20 10.11 1pz5C1 TRP 3 HE3 0.01 -0.04 0.02 -0.04 7.59 7.53 1pz5C1 TRP 3 HZ2 0.00 0.02 -0.06 -0.04 7.44 7.36 1pz5C1 TRP 3 HZ3 0.00 -0.03 -0.01 -0.04 7.13 7.05 1pz5C1 TRP 3 HH2 0.00 -0.02 -0.03 -0.04 7.19 7.11 1pz5C1 ASN 4 H 0.06 0.26 -0.05 -0.55 8.53 8.26 1pz5C1 ASN 4 HA 0.10 0.17 0.50 -0.75 4.76 4.77 1pz5C1 ASN 4 HB2 0.09 -0.01 0.15 -0.04 2.88 3.06 1pz5C1 ASN 4 HB3 0.12 0.22 -0.11 -0.04 2.79 2.98 1pz5C1 ASN 4 HD21 0.10 0.06 -0.03 -0.04 7.03 7.13 1pz5C1 ASN 4 HD22 0.12 0.10 -0.14 -0.04 7.74 7.78 1pz5C1 MET 5 H 0.06 0.22 0.13 -0.55 8.47 8.33 1pz5C1 MET 5 HA 0.01 0.11 0.37 -0.75 4.52 4.25 1pz5C1 MET 5 HB2 0.04 -0.00 0.07 -0.04 2.15 2.22 1pz5C1 MET 5 HB3 0.02 0.07 0.04 -0.04 2.03 2.11 1pz5C1 MET 5 HG2 0.01 0.03 0.02 -0.04 2.63 2.65 1pz5C1 MET 5 HG3 0.03 -0.01 0.08 -0.04 2.56 2.62 1pz5C1 MET 5 HE3 0.00 0.01 0.01 -0.04 2.10 2.07 1pz5C1 HIS 6 H 0.14 0.04 -0.23 -0.55 8.41 7.81 1pz5C1 HIS 6 HA 0.01 0.14 0.43 -0.75 4.63 4.46 1pz5C1 HIS 6 HB2 0.01 -0.01 0.06 -0.04 3.26 3.29 1pz5C1 HIS 6 HB3 0.02 -0.05 0.04 -0.04 3.20 3.16 1pz5C1 HIS 6 HD2 0.01 -0.01 0.00 -0.04 6.97 6.93 1pz5C1 HIS 6 HE1 0.01 0.01 -0.05 -0.04 7.75 7.67 1pz5C1 ALA 7 H 0.12 0.02 -0.19 -0.55 8.40 7.80 1pz5C1 ALA 7 HA 0.05 0.13 0.46 -0.75 4.34 4.23 1pz5C1 ALA 7 HB3 0.07 -0.01 0.06 -0.04 1.41 1.49 1pz5C1 ALA 8 H -0.00 0.26 -0.30 -0.55 8.40 7.81 1pz5C1 ALA 8 HA -0.05 0.03 0.17 -0.75 4.34 3.74 1pz5C1 ALA 8 HB3 -0.04 0.02 0.01 -0.04 1.41 1.36