============================================================================= 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 -16.246 6.060 -11.583 -99.200 -91.000 HIS 5 0.900 -20.836 10.761 -3.091 -99.200 -91.000 TRP 6 1.040 -21.678 6.349 -5.978 -99.200 -91.000 TRP6 6 1.020 -22.592 6.055 -3.821 -99.200 -91.000 TRP 7 1.040 -12.111 5.793 -8.420 -99.200 -91.000 TRP6 7 1.020 -12.151 3.506 -9.018 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3jzpP1 LEU 17 HA 0.24 -0.01 0.16 -0.75 4.35 3.99 3jzpP1 LEU 17 HB2 -0.10 -0.04 -0.03 -0.04 1.64 1.43 3jzpP1 LEU 17 HB3 0.02 -0.01 0.03 -0.04 1.64 1.65 3jzpP1 LEU 17 HG -0.14 0.00 0.03 -0.04 1.64 1.49 3jzpP1 LEU 17 HD13 -0.04 0.00 0.00 -0.04 0.93 0.86 3jzpP1 LEU 17 HD23 0.10 0.00 0.03 -0.04 0.89 0.98 3jzpP1 THR 18 H -0.14 0.21 0.14 -0.55 8.28 7.94 3jzpP1 THR 18 HA 0.15 0.26 0.96 -0.75 4.39 5.01 3jzpP1 THR 18 HB 0.10 -0.08 0.14 -0.04 4.32 4.44 3jzpP1 THR 18 HG23 0.01 0.04 -0.06 -0.04 1.22 1.18 3jzpP1 PHE 19 H 0.32 0.20 0.16 -0.55 8.34 8.47 3jzpP1 PHE 19 HA 0.37 0.13 0.43 -0.75 4.62 4.80 3jzpP1 PHE 19 HB2 0.11 0.07 0.14 -0.04 3.15 3.43 3jzpP1 PHE 19 HB3 0.08 -0.04 0.17 -0.04 3.06 3.22 3jzpP1 PHE 19 HD2 0.07 -0.00 -0.04 -0.04 7.28 7.27 3jzpP1 PHE 19 HE2 -0.19 0.03 -0.03 -0.04 7.38 7.16 3jzpP1 PHE 19 HZ -0.98 0.04 -0.02 -0.04 7.32 6.32 3jzpP1 GLU 20 H 0.19 0.10 -0.08 -0.55 8.60 8.27 3jzpP1 GLU 20 HA -0.03 0.08 0.38 -0.75 4.29 3.97 3jzpP1 GLU 20 HB2 0.13 0.00 0.10 -0.04 2.09 2.28 3jzpP1 GLU 20 HB3 0.06 0.01 0.02 -0.04 1.99 2.04 3jzpP1 GLU 20 HG2 0.06 0.03 -0.01 -0.04 2.34 2.39 3jzpP1 GLU 20 HG3 0.04 0.04 -0.10 -0.04 2.34 2.29 3jzpP1 HIS 21 H 0.02 0.03 -0.35 -0.55 8.41 7.57 3jzpP1 HIS 21 HA -0.18 0.05 0.38 -0.75 4.63 4.13 3jzpP1 HIS 21 HB2 -0.28 -0.07 0.11 -0.04 3.26 2.98 3jzpP1 HIS 21 HB3 -0.59 0.15 0.17 -0.04 3.20 2.88 3jzpP1 HIS 21 HD2 -2.56 0.02 -0.15 -0.04 6.97 4.24 3jzpP1 HIS 21 HE1 -0.24 -0.02 -0.00 -0.04 7.75 7.44 3jzpP1 TRP 22 H -0.06 0.34 -0.15 -0.55 7.97 7.55 3jzpP1 TRP 22 HA -0.14 0.09 0.52 -0.75 4.62 4.34 3jzpP1 TRP 22 HB2 -0.05 0.04 0.15 -0.04 3.23 3.33 3jzpP1 TRP 22 HB3 -0.01 -0.02 0.00 -0.04 3.23 3.16 3jzpP1 TRP 22 HD1 0.11 -0.04 -0.17 -0.04 7.22 7.08 3jzpP1 TRP 22 HE1 0.09 -0.02 -0.13 -0.04 10.20 10.09 3jzpP1 TRP 22 HE3 -0.01 0.00 0.01 -0.04 7.59 7.56 3jzpP1 TRP 22 HZ2 0.06 -0.00 -0.02 -0.04 7.44 7.44 3jzpP1 TRP 22 HZ3 0.06 -0.01 -0.02 -0.04 7.13 7.13 3jzpP1 TRP 22 HH2 0.07 -0.02 -0.02 -0.04 7.19 7.19 3jzpP1 TRP 23 H -0.03 0.65 0.07 -0.55 7.97 8.11 3jzpP1 TRP 23 HA -0.15 0.04 0.41 -0.75 4.62 4.16 3jzpP1 TRP 23 HB2 -1.16 -0.00 0.08 -0.04 3.23 2.11 3jzpP1 TRP 23 HB3 -0.42 -0.02 0.09 -0.04 3.23 2.85 3jzpP1 TRP 23 HD1 -0.03 0.01 -0.17 -0.04 7.22 6.99 3jzpP1 TRP 23 HE1 0.04 0.00 -0.05 -0.04 10.20 10.15 3jzpP1 TRP 23 HE3 -0.01 -0.00 0.00 -0.04 7.59 7.54 3jzpP1 TRP 23 HZ2 0.07 0.00 -0.01 -0.04 7.44 7.45 3jzpP1 TRP 23 HZ3 0.15 -0.00 -0.00 -0.04 7.13 7.23 3jzpP1 TRP 23 HH2 0.08 -0.00 -0.01 -0.04 7.19 7.22 3jzpP1 ALA 24 H -0.01 0.62 -0.15 -0.55 8.40 8.31 3jzpP1 ALA 24 HA -0.04 -0.01 0.36 -0.75 4.34 3.90 3jzpP1 ALA 24 HB3 -0.05 0.00 0.10 -0.04 1.41 1.42 3jzpP1 GLN 25 H -0.15 0.33 -0.51 -0.55 8.47 7.59 3jzpP1 GLN 25 HA -0.12 0.15 0.62 -0.75 4.36 4.26 3jzpP1 GLN 25 HB2 -0.07 0.13 0.12 -0.04 2.15 2.28 3jzpP1 GLN 25 HB3 -0.08 -0.07 0.14 -0.04 2.02 1.96 3jzpP1 GLN 25 HG2 -0.17 -0.04 -0.02 -0.04 2.40 2.13 3jzpP1 GLN 25 HG3 -0.33 0.24 0.08 -0.04 2.39 2.35 3jzpP1 GLN 25 HE21 -0.35 -0.08 -0.01 -0.04 6.97 6.49 3jzpP1 GLN 25 HE22 -1.03 0.22 -0.00 -0.04 7.69 6.84 3jzpP1 LEU 26 H -0.30 0.49 -0.31 -0.55 8.37 7.71 3jzpP1 LEU 26 HA -0.19 0.04 0.50 -0.75 4.35 3.95 3jzpP1 LEU 26 HB2 -0.67 0.09 0.08 -0.04 1.64 1.10 3jzpP1 LEU 26 HB3 -0.40 -0.09 0.11 -0.04 1.64 1.23 3jzpP1 LEU 26 HG -0.44 0.13 0.10 -0.04 1.64 1.39 3jzpP1 LEU 26 HD13 -0.99 -0.03 0.03 -0.04 0.93 -0.10 3jzpP1 LEU 26 HD23 -0.17 -0.02 -0.04 -0.04 0.89 0.62 3jzpP1 THR 27 H -0.17 0.37 -0.29 -0.55 8.28 7.64 3jzpP1 THR 27 HA -0.10 0.15 0.96 -0.75 4.39 4.65 3jzpP1 THR 27 HB -0.05 0.05 -0.00 -0.04 4.32 4.28 3jzpP1 THR 27 HG23 -0.10 -0.03 -0.12 -0.04 1.22 0.93 3jzpP1 SER 28 H -0.05 0.08 0.03 -0.55 8.46 7.97 3jzpP1 SER 28 HA -0.04 0.22 0.42 -0.75 4.49 4.33 3jzpP1 SER 28 HB2 -0.03 0.01 0.06 -0.04 3.95 3.96 3jzpP1 SER 28 HB3 -0.04 0.03 0.03 -0.04 3.93 3.91