============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. HIS 1 0.900 26.883 28.599 -29.883 -99.200 -91.000 PHE 2 1.000 19.151 25.360 -27.892 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1uwxP1 HIS 1 HA -0.26 -0.08 0.16 -0.75 4.63 3.69 1uwxP1 HIS 1 HB2 -0.04 0.03 0.01 -0.04 3.26 3.23 1uwxP1 HIS 1 HB3 -0.05 -0.04 0.07 -0.04 3.20 3.14 1uwxP1 HIS 1 HD2 -0.01 -0.00 -0.02 -0.04 6.97 6.89 1uwxP1 HIS 1 HE1 -0.04 -0.02 -0.00 -0.04 7.75 7.65 1uwxP1 PHE 2 H 0.14 0.10 0.11 -0.55 8.34 8.13 1uwxP1 PHE 2 HA 0.00 0.38 0.87 -0.75 4.62 5.12 1uwxP1 PHE 2 HB2 0.03 -0.05 0.01 -0.04 3.15 3.10 1uwxP1 PHE 2 HB3 0.01 -0.03 -0.18 -0.04 3.06 2.82 1uwxP1 PHE 2 HD2 0.02 -0.01 -0.34 -0.04 7.28 6.90 1uwxP1 PHE 2 HE2 0.01 -0.02 -0.12 -0.04 7.38 7.21 1uwxP1 PHE 2 HZ 0.01 -0.02 -0.08 -0.04 7.32 7.20 1uwxP1 VAL 3 H 0.14 0.69 0.34 -0.55 8.24 8.86 1uwxP1 VAL 3 HA 0.05 0.13 0.84 -0.75 4.13 4.40 1uwxP1 VAL 3 HB 0.01 -0.02 0.04 -0.04 2.12 2.11 1uwxP1 VAL 3 HG13 -0.03 0.03 -0.07 -0.04 0.97 0.86 1uwxP1 VAL 3 HG23 0.03 0.02 0.12 -0.04 0.95 1.08 1uwxP1 GLN 4 H 0.04 0.28 0.02 -0.55 8.47 8.26 1uwxP1 GLN 4 HA 0.02 0.13 0.75 -0.75 4.36 4.50 1uwxP1 GLN 4 HB2 0.01 -0.03 -0.18 -0.04 2.15 1.90 1uwxP1 GLN 4 HB3 0.01 0.00 0.04 -0.04 2.02 2.03 1uwxP1 GLN 4 HG2 -0.01 0.05 -0.21 -0.04 2.40 2.20 1uwxP1 GLN 4 HG3 -0.02 0.04 -0.26 -0.04 2.39 2.12 1uwxP1 GLN 4 HE21 -0.04 -0.06 -0.00 -0.04 6.97 6.83 1uwxP1 GLN 4 HE22 -0.03 0.21 -0.07 -0.04 7.69 7.77 1uwxP1 GLN 5 H 0.01 0.15 0.03 -0.55 8.47 8.11 1uwxP1 GLN 5 HA 0.01 0.16 0.41 -0.75 4.36 4.19 1uwxP1 GLN 5 HB2 0.00 -0.01 0.07 -0.04 2.15 2.17 1uwxP1 GLN 5 HB3 0.00 0.02 0.06 -0.04 2.02 2.06 1uwxP1 GLN 5 HG2 0.01 0.03 -0.10 -0.04 2.40 2.29 1uwxP1 GLN 5 HG3 0.01 -0.01 -0.08 -0.04 2.39 2.27 1uwxP1 GLN 5 HE21 0.00 0.00 -0.02 -0.04 6.97 6.92 1uwxP1 GLN 5 HE22 0.00 0.00 -0.04 -0.04 7.69 7.62 1uwxP1 THR 6 H -0.00 0.09 -0.00 -0.55 8.28 7.82 1uwxP1 THR 6 HA -0.00 0.26 0.59 -0.75 4.39 4.49 1uwxP1 THR 6 HB -0.00 0.05 0.17 -0.04 4.32 4.49 1uwxP1 THR 6 HG23 -0.00 0.02 -0.18 -0.04 1.22 1.02 1uwxP1 PRO 7 HA -0.01 0.14 0.45 -0.51 4.44 4.51 1uwxP1 PRO 7 HB2 -0.01 0.01 0.01 -0.04 2.28 2.26 1uwxP1 PRO 7 HB3 -0.01 0.05 0.10 -0.04 2.02 2.12 1uwxP1 PRO 7 HG2 -0.00 0.04 0.08 -0.04 2.03 2.10 1uwxP1 PRO 7 HG3 -0.00 0.07 0.07 -0.04 2.03 2.12 1uwxP1 PRO 7 HD2 -0.00 0.07 0.20 -0.04 3.68 3.91 1uwxP1 PRO 7 HD3 -0.00 0.19 0.18 -0.04 3.65 3.98 1uwxP1 LYS 8 H -0.01 -0.02 -0.29 -0.55 8.42 7.55 1uwxP1 LYS 8 HA -0.02 0.28 0.85 -0.75 4.32 4.68 1uwxP1 LYS 8 HB2 -0.01 -0.06 0.01 -0.04 1.87 1.77 1uwxP1 LYS 8 HB3 -0.01 -0.00 -0.00 -0.04 1.79 1.74 1uwxP1 LYS 8 HG2 -0.01 -0.01 0.00 -0.04 1.46 1.40 1uwxP1 LYS 8 HG3 -0.01 0.08 0.00 -0.04 1.46 1.50 1uwxP1 LYS 8 HD2 -0.01 -0.07 -0.11 -0.04 1.69 1.45 1uwxP1 LYS 8 HD3 -0.01 -0.01 -0.04 -0.04 1.68 1.59 1uwxP1 LYS 8 HE2 -0.01 -0.00 -0.04 -0.04 2.99 2.90 1uwxP1 LYS 8 HE3 -0.01 0.09 -0.13 -0.04 2.99 2.90 1uwxP1 SER 9 H -0.01 0.03 -0.22 -0.55 8.46 7.71 1uwxP1 SER 9 HA -0.01 0.06 0.65 -0.75 4.49 4.44 1uwxP1 SER 9 HB2 -0.01 -0.04 0.02 -0.04 3.95 3.88 1uwxP1 SER 9 HB3 -0.00 0.09 0.06 -0.04 3.93 4.04 1uwxP1 GLN 10 H -0.01 0.06 0.14 -0.55 8.47 8.12 1uwxP1 GLN 10 HA -0.04 0.14 0.58 -0.75 4.36 4.28 1uwxP1 GLN 10 HB2 -0.01 -0.09 0.15 -0.04 2.15 2.16 1uwxP1 GLN 10 HB3 -0.01 0.12 -0.10 -0.04 2.02 1.99 1uwxP1 GLN 10 HG2 -0.03 0.05 0.06 -0.04 2.40 2.43 1uwxP1 GLN 10 HG3 -0.01 -0.03 0.05 -0.04 2.39 2.35 1uwxP1 GLN 10 HE21 -0.00 -0.05 0.01 -0.04 6.97 6.89 1uwxP1 GLN 10 HE22 -0.03 0.06 0.02 -0.04 7.69 7.70 1uwxP1 PRO 11 HA 0.02 0.17 0.47 -0.51 4.44 4.59 1uwxP1 PRO 11 HB2 -0.41 -0.02 -0.06 -0.04 2.28 1.74 1uwxP1 PRO 11 HB3 -0.17 -0.00 -0.08 -0.04 2.02 1.72 1uwxP1 PRO 11 HG2 -0.36 0.01 0.03 -0.04 2.03 1.67 1uwxP1 PRO 11 HG3 -0.15 0.08 0.02 -0.04 2.03 1.94 1uwxP1 PRO 11 HD2 -0.13 0.05 0.18 -0.04 3.68 3.74 1uwxP1 PRO 11 HD3 -0.09 0.23 0.27 -0.04 3.65 4.01 1uwxP1 THR 12 H 0.11 0.64 0.39 -0.55 8.28 8.86 1uwxP1 THR 12 HA 0.11 0.10 0.84 -0.75 4.39 4.69 1uwxP1 THR 12 HB 0.05 -0.02 0.24 -0.04 4.32 4.55 1uwxP1 THR 12 HG23 0.03 -0.02 -0.01 -0.04 1.22 1.17 1uwxP1 LEU 13 H 0.12 0.13 0.03 -0.55 8.37 8.10 1uwxP1 LEU 13 HA -0.12 0.45 1.00 -0.75 4.35 4.93 1uwxP1 LEU 13 HB2 -0.66 0.14 -0.05 -0.04 1.64 1.03 1uwxP1 LEU 13 HB3 0.07 -0.07 -0.03 -0.04 1.64 1.57 1uwxP1 LEU 13 HG -0.09 -0.01 0.05 -0.04 1.64 1.55 1uwxP1 LEU 13 HD13 -0.27 0.02 -0.02 -0.04 0.93 0.62 1uwxP1 LEU 13 HD23 0.05 -0.02 0.01 -0.04 0.89 0.89