============================================================================= 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. HIS 3 0.900 -1.047 1.696 34.969 -99.200 -91.000 TRP 5 1.040 0.557 -3.311 30.148 -99.200 -91.000 TRP6 5 1.020 -1.417 -4.407 29.455 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1mizA1 GLY 735 HA2 -0.22 -0.01 0.18 -0.51 4.01 3.46 1mizA1 GLY 735 HA3 -0.13 0.03 0.20 -0.51 4.01 3.60 1mizA1 SER 736 H -0.63 0.16 0.01 -0.55 8.46 7.45 1mizA1 SER 736 HA -1.06 -0.00 0.30 -0.75 4.49 2.98 1mizA1 SER 736 HB2 -0.36 0.31 0.03 -0.04 3.95 3.88 1mizA1 SER 736 HB3 -0.29 -0.02 0.13 -0.04 3.93 3.71 1mizA1 HIS 737 H -0.40 0.09 -0.96 -0.55 8.41 6.59 1mizA1 HIS 737 HA -0.10 0.22 0.97 -0.75 4.63 4.97 1mizA1 HIS 737 HB2 -0.13 0.02 0.05 -0.04 3.26 3.16 1mizA1 HIS 737 HB3 -0.05 -0.02 -0.04 -0.04 3.20 3.05 1mizA1 HIS 737 HD2 -0.06 0.05 0.00 -0.04 6.97 6.92 1mizA1 HIS 737 HE1 0.04 -0.03 -0.01 -0.04 7.75 7.71 1mizA1 ALA 738 H -0.11 0.19 -0.01 -0.55 8.40 7.92 1mizA1 ALA 738 HA 0.03 0.10 0.46 -0.75 4.34 4.17 1mizA1 ALA 738 HB3 -0.04 0.02 0.14 -0.04 1.41 1.49 1mizA1 TRP 739 H 0.14 0.67 0.01 -0.55 7.97 8.24 1mizA1 TRP 739 HA 0.01 -0.02 0.24 -0.75 4.62 4.09 1mizA1 TRP 739 HB2 0.02 0.00 0.01 -0.04 3.23 3.21 1mizA1 TRP 739 HB3 0.01 -0.00 -0.02 -0.04 3.23 3.18 1mizA1 TRP 739 HD1 0.03 0.09 0.08 -0.04 7.22 7.39 1mizA1 TRP 739 HE1 -0.02 0.09 0.09 -0.04 10.20 10.32 1mizA1 TRP 739 HE3 -0.00 0.01 0.03 -0.04 7.59 7.59 1mizA1 TRP 739 HZ2 -0.05 0.04 0.06 -0.04 7.44 7.45 1mizA1 TRP 739 HZ3 -0.01 -0.01 0.01 -0.04 7.13 7.07 1mizA1 TRP 739 HH2 -0.03 -0.02 0.02 -0.04 7.19 7.12 1mizA1 ASP 740 H 0.35 0.23 0.21 -0.55 8.40 8.64 1mizA1 ASP 740 HA 0.12 0.15 0.73 -0.75 4.63 4.88 1mizA1 ASP 740 HB2 0.10 -0.04 0.04 -0.04 2.71 2.77 1mizA1 ASP 740 HB3 0.08 -0.01 -0.04 -0.04 2.70 2.69 1mizA1 THR 741 H 0.06 0.32 0.17 -0.55 8.28 8.28 1mizA1 THR 741 HA 0.05 0.16 0.76 -0.75 4.39 4.60 1mizA1 THR 741 HB 0.00 -0.15 0.10 -0.04 4.32 4.23 1mizA1 THR 741 HG23 0.01 0.02 -0.29 -0.04 1.22 0.92 1mizA1 ALA 742 H 0.02 0.14 0.16 -0.55 8.40 8.17 1mizA1 ALA 742 HA 0.02 0.16 0.63 -0.75 4.34 4.39 1mizA1 ALA 742 HB3 0.01 0.01 0.08 -0.04 1.41 1.47 1mizA1 ASN 743 H 0.00 0.00 -0.05 -0.55 8.53 7.94 1mizA1 ASN 743 HA 0.00 0.25 0.53 -0.75 4.76 4.79 1mizA1 ASN 743 HB2 -0.01 -0.01 0.06 -0.04 2.88 2.88 1mizA1 ASN 743 HB3 -0.01 0.06 0.04 -0.04 2.79 2.84 1mizA1 ASN 743 HD21 -0.01 0.03 -0.02 -0.04 7.03 6.99 1mizA1 ASN 743 HD22 -0.02 0.01 0.01 -0.04 7.74 7.71