============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. PHE 3 1.000 6.588 -15.254 5.774 -99.200 -91.000 HIS 5 0.900 5.028 -5.373 1.903 -99.200 -91.000 TRP 6 1.040 2.792 -8.180 6.341 -99.200 -91.000 TRP6 6 1.020 2.624 -5.836 6.599 -99.200 -91.000 TRP 7 1.040 11.318 -13.250 6.825 -99.200 -91.000 TRP6 7 1.020 10.895 -13.970 9.041 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3jzrP1 LEU 17 HA 0.04 0.00 0.17 -0.75 4.35 3.81 3jzrP1 LEU 17 HB2 -0.09 -0.05 0.02 -0.04 1.64 1.48 3jzrP1 LEU 17 HB3 0.08 -0.01 -0.04 -0.04 1.64 1.63 3jzrP1 LEU 17 HG -0.09 0.01 0.03 -0.04 1.64 1.55 3jzrP1 LEU 17 HD13 0.02 0.00 0.00 -0.04 0.93 0.91 3jzrP1 LEU 17 HD23 0.27 0.00 0.03 -0.04 0.89 1.15 3jzrP1 THR 18 H -0.21 0.16 0.11 -0.55 8.28 7.79 3jzrP1 THR 18 HA 0.11 0.14 0.49 -0.75 4.39 4.37 3jzrP1 THR 18 HB 0.07 -0.05 0.16 -0.04 4.32 4.47 3jzrP1 THR 18 HG23 -0.02 0.05 0.07 -0.04 1.22 1.27 3jzrP1 PHE 19 H 0.29 0.17 0.19 -0.55 8.34 8.44 3jzrP1 PHE 19 HA 0.35 0.14 0.41 -0.75 4.62 4.76 3jzrP1 PHE 19 HB2 0.12 0.07 0.14 -0.04 3.15 3.43 3jzrP1 PHE 19 HB3 0.07 -0.05 0.16 -0.04 3.06 3.20 3jzrP1 PHE 19 HD2 0.08 -0.01 -0.03 -0.04 7.28 7.28 3jzrP1 PHE 19 HE2 -0.13 0.03 -0.04 -0.04 7.38 7.20 3jzrP1 PHE 19 HZ -1.19 0.04 -0.03 -0.04 7.32 6.10 3jzrP1 GLU 20 H 0.12 0.08 -0.12 -0.55 8.60 8.13 3jzrP1 GLU 20 HA -0.25 0.10 0.45 -0.75 4.29 3.83 3jzrP1 GLU 20 HB2 0.04 -0.02 0.05 -0.04 2.09 2.11 3jzrP1 GLU 20 HB3 0.02 0.07 0.01 -0.04 1.99 2.06 3jzrP1 GLU 20 HG2 0.13 0.04 -0.00 -0.04 2.34 2.47 3jzrP1 GLU 20 HG3 0.23 -0.06 0.04 -0.04 2.34 2.50 3jzrP1 HIS 21 H -0.02 0.04 -0.40 -0.55 8.41 7.49 3jzrP1 HIS 21 HA -0.17 0.06 0.38 -0.75 4.63 4.14 3jzrP1 HIS 21 HB2 -0.28 -0.10 0.10 -0.04 3.26 2.93 3jzrP1 HIS 21 HB3 -0.61 0.21 0.11 -0.04 3.20 2.87 3jzrP1 HIS 21 HD2 -2.02 0.00 -0.16 -0.04 6.97 4.75 3jzrP1 HIS 21 HE1 -0.20 -0.02 -0.02 -0.04 7.75 7.47 3jzrP1 TRP 22 H -0.18 0.46 -0.12 -0.55 7.97 7.59 3jzrP1 TRP 22 HA -0.08 0.04 0.35 -0.75 4.62 4.18 3jzrP1 TRP 22 HB2 0.02 0.06 0.11 -0.04 3.23 3.38 3jzrP1 TRP 22 HB3 0.03 -0.03 -0.01 -0.04 3.23 3.18 3jzrP1 TRP 22 HD1 0.12 -0.07 -0.22 -0.04 7.22 7.01 3jzrP1 TRP 22 HE1 0.08 0.11 -0.02 -0.04 10.20 10.33 3jzrP1 TRP 22 HE3 0.02 -0.00 -0.00 -0.04 7.59 7.57 3jzrP1 TRP 22 HZ2 0.05 -0.01 0.00 -0.04 7.44 7.44 3jzrP1 TRP 22 HZ3 0.07 -0.01 -0.03 -0.04 7.13 7.13 3jzrP1 TRP 22 HH2 0.06 -0.02 -0.01 -0.04 7.19 7.18 3jzrP1 TRP 23 H -0.00 0.57 -0.11 -0.55 7.97 7.88 3jzrP1 TRP 23 HA -0.11 0.01 0.39 -0.75 4.62 4.17 3jzrP1 TRP 23 HB2 -1.04 0.05 0.10 -0.04 3.23 2.30 3jzrP1 TRP 23 HB3 -0.45 0.01 0.09 -0.04 3.23 2.84 3jzrP1 TRP 23 HD1 -0.06 0.02 -0.15 -0.04 7.22 6.99 3jzrP1 TRP 23 HE1 0.04 -0.00 -0.03 -0.04 10.20 10.16 3jzrP1 TRP 23 HE3 0.08 0.01 0.00 -0.04 7.59 7.63 3jzrP1 TRP 23 HZ2 0.07 -0.00 -0.01 -0.04 7.44 7.46 3jzrP1 TRP 23 HZ3 0.15 -0.01 -0.00 -0.04 7.13 7.23 3jzrP1 TRP 23 HH2 0.08 -0.01 -0.00 -0.04 7.19 7.22 3jzrP1 ALA 24 H -0.04 0.59 -0.22 -0.55 8.40 8.19 3jzrP1 ALA 24 HA -0.05 -0.02 0.45 -0.75 4.34 3.96 3jzrP1 ALA 24 HB3 -0.08 0.02 0.13 -0.04 1.41 1.44 3jzrP1 GLN 25 H -0.13 0.38 -0.43 -0.55 8.47 7.74 3jzrP1 GLN 25 HA -0.12 0.07 0.40 -0.75 4.36 3.96 3jzrP1 GLN 25 HB2 -0.01 0.12 0.07 -0.04 2.15 2.29 3jzrP1 GLN 25 HB3 -0.03 -0.09 0.06 -0.04 2.02 1.92 3jzrP1 GLN 25 HG2 -0.20 -0.06 0.00 -0.04 2.40 2.10 3jzrP1 GLN 25 HG3 -0.22 0.26 0.11 -0.04 2.39 2.49 3jzrP1 GLN 25 HE21 0.19 -0.05 -0.03 -0.04 6.97 7.04 3jzrP1 GLN 25 HE22 -0.18 -0.01 -0.04 -0.04 7.69 7.42 3jzrP1 LEU 26 H -0.28 0.39 -0.29 -0.55 8.37 7.65 3jzrP1 LEU 26 HA -0.18 0.01 0.44 -0.75 4.35 3.87 3jzrP1 LEU 26 HB2 -0.61 0.20 0.13 -0.04 1.64 1.32 3jzrP1 LEU 26 HB3 -0.36 -0.08 0.01 -0.04 1.64 1.18 3jzrP1 LEU 26 HG -0.26 -0.03 0.03 -0.04 1.64 1.34 3jzrP1 LEU 26 HD13 -0.51 0.00 0.06 -0.04 0.93 0.44 3jzrP1 LEU 26 HD23 -0.56 -0.03 0.02 -0.04 0.89 0.29 3jzrP1 THR 27 H -0.16 0.34 -0.32 -0.55 8.28 7.59 3jzrP1 THR 27 HA -0.09 0.08 0.92 -0.75 4.39 4.55 3jzrP1 THR 27 HB -0.05 0.03 -0.01 -0.04 4.32 4.25 3jzrP1 THR 27 HG23 -0.10 -0.03 -0.09 -0.04 1.22 0.96 3jzrP1 SER 28 H -0.05 0.05 0.05 -0.55 8.46 7.96 3jzrP1 SER 28 HA -0.04 0.23 0.44 -0.75 4.49 4.37 3jzrP1 SER 28 HB2 -0.03 -0.02 0.09 -0.04 3.95 3.95 3jzrP1 SER 28 HB3 -0.03 -0.00 0.06 -0.04 3.93 3.92