============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. PHE 3 1.000 -20.509 -3.187 -16.001 -99.200 -91.000 HIS 5 0.900 -15.926 -5.512 -25.310 -99.200 -91.000 TYR 6 0.840 -19.684 -1.552 -24.088 -99.200 -91.000 TRP 7 1.040 -15.481 -2.141 -14.673 -99.200 -91.000 TRP6 7 1.020 -16.418 -0.041 -14.135 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3g03D1 LEU 17 HA -0.25 -0.11 0.23 -0.75 4.35 3.46 3g03D1 LEU 17 HB2 -0.10 0.01 0.05 -0.04 1.64 1.56 3g03D1 LEU 17 HB3 -0.57 -0.00 -0.12 -0.04 1.64 0.91 3g03D1 LEU 17 HD23 -0.43 -0.01 0.03 -0.04 0.89 0.44 3g03D1 THR 18 H -0.04 0.05 0.12 -0.55 8.28 7.86 3g03D1 THR 18 HA 0.14 0.25 0.56 -0.75 4.39 4.58 3g03D1 THR 18 HB 0.13 -0.05 0.12 -0.04 4.32 4.48 3g03D1 THR 18 HG23 0.04 0.05 0.00 -0.04 1.22 1.27 3g03D1 PHE 19 H 0.31 0.22 0.18 -0.55 8.34 8.49 3g03D1 PHE 19 HA 0.30 0.12 0.42 -0.75 4.62 4.70 3g03D1 PHE 19 HB2 0.08 0.08 0.16 -0.04 3.15 3.42 3g03D1 PHE 19 HB3 0.06 -0.04 0.15 -0.04 3.06 3.18 3g03D1 PHE 19 HD2 0.04 -0.00 -0.05 -0.04 7.28 7.22 3g03D1 PHE 19 HE2 -0.22 0.03 -0.04 -0.04 7.38 7.11 3g03D1 PHE 19 HZ -1.06 0.04 -0.02 -0.04 7.32 6.24 3g03D1 GLU 20 H 0.22 0.09 -0.18 -0.55 8.60 8.20 3g03D1 GLU 20 HA 0.03 0.07 0.29 -0.75 4.29 3.93 3g03D1 GLU 20 HB2 0.09 -0.02 0.04 -0.04 2.09 2.16 3g03D1 GLU 20 HB3 0.08 0.06 0.01 -0.04 1.99 2.10 3g03D1 GLU 20 HG2 0.10 0.06 0.02 -0.04 2.34 2.49 3g03D1 GLU 20 HG3 0.21 0.01 0.02 -0.04 2.34 2.54 3g03D1 HIS 21 H 0.10 0.05 -0.30 -0.55 8.41 7.71 3g03D1 HIS 21 HA -0.07 0.04 0.40 -0.75 4.63 4.24 3g03D1 HIS 21 HB2 -0.12 -0.08 0.12 -0.04 3.26 3.14 3g03D1 HIS 21 HB3 -0.29 0.16 0.13 -0.04 3.20 3.15 3g03D1 HIS 21 HD2 -0.91 0.02 -0.28 -0.04 6.97 5.76 3g03D1 HIS 21 HE1 -0.09 0.01 -0.02 -0.04 7.75 7.60 3g03D1 TYR 22 H 0.04 0.44 -0.10 -0.55 8.29 8.12 3g03D1 TYR 22 HA -0.04 0.06 0.39 -0.75 4.56 4.21 3g03D1 TYR 22 HB2 -0.04 0.04 0.12 -0.04 3.06 3.14 3g03D1 TYR 22 HB3 0.00 -0.01 -0.03 -0.04 2.98 2.90 3g03D1 TYR 22 HD2 0.09 -0.02 -0.15 -0.04 7.15 7.02 3g03D1 TYR 22 HE2 0.07 0.09 -0.10 -0.04 6.85 6.87 3g03D1 TRP 23 H -0.06 0.61 -0.07 -0.55 7.97 7.90 3g03D1 TRP 23 HA -0.20 0.05 0.37 -0.75 4.62 4.09 3g03D1 TRP 23 HB2 -1.08 -0.00 0.05 -0.04 3.23 2.16 3g03D1 TRP 23 HB3 -0.33 0.02 0.06 -0.04 3.23 2.94 3g03D1 TRP 23 HD1 -0.03 0.00 -0.14 -0.04 7.22 7.02 3g03D1 TRP 23 HE1 0.03 -0.00 -0.03 -0.04 10.20 10.16 3g03D1 TRP 23 HE3 -0.14 -0.00 -0.02 -0.04 7.59 7.38 3g03D1 TRP 23 HZ2 0.05 0.00 -0.01 -0.04 7.44 7.44 3g03D1 TRP 23 HZ3 0.11 0.00 -0.01 -0.04 7.13 7.19 3g03D1 TRP 23 HH2 0.07 0.00 -0.01 -0.04 7.19 7.21 3g03D1 ALA 24 H -0.03 0.59 -0.17 -0.55 8.40 8.25 3g03D1 ALA 24 HA -0.06 -0.02 0.42 -0.75 4.34 3.93 3g03D1 ALA 24 HB3 -0.08 0.02 0.11 -0.04 1.41 1.43 3g03D1 GLN 25 H -0.18 0.35 -0.54 -0.55 8.47 7.55 3g03D1 GLN 25 HA -0.15 0.07 0.62 -0.75 4.36 4.15 3g03D1 GLN 25 HB2 -0.11 0.20 0.15 -0.04 2.15 2.35 3g03D1 GLN 25 HB3 -0.09 -0.04 0.13 -0.04 2.02 1.97 3g03D1 GLN 25 HG2 -0.13 -0.04 0.04 -0.04 2.40 2.23 3g03D1 GLN 25 HG3 -0.30 -0.00 -0.02 -0.04 2.39 2.03 3g03D1 GLN 25 HE21 0.19 -0.05 -0.04 -0.04 6.97 7.02 3g03D1 GLN 25 HE22 -0.25 -0.02 -0.02 -0.04 7.69 7.36 3g03D1 LEU 26 H -0.33 0.51 -0.40 -0.55 8.37 7.60 3g03D1 LEU 26 HA -0.24 0.10 0.69 -0.75 4.35 4.15 3g03D1 LEU 26 HB2 -0.76 0.19 0.13 -0.04 1.64 1.16 3g03D1 LEU 26 HB3 -0.45 -0.07 0.06 -0.04 1.64 1.14 3g03D1 LEU 26 HG -0.46 0.02 -0.01 -0.04 1.64 1.15 3g03D1 LEU 26 HD13 -1.57 -0.02 0.04 -0.04 0.93 -0.66 3g03D1 LEU 26 HD23 -0.29 -0.01 0.04 -0.04 0.89 0.58 3g03D1 THR 27 H -0.18 0.27 -0.32 -0.55 8.28 7.50 3g03D1 THR 27 HA -0.10 0.20 0.72 -0.75 4.39 4.46 3g03D1 THR 27 HB -0.07 0.08 0.10 -0.04 4.32 4.39 3g03D1 THR 27 HG23 -0.04 -0.01 0.04 -0.04 1.22 1.16