============================================================================= 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. HIS 5 0.900 9.285 6.255 -3.696 -99.200 -91.000 TYR 9 0.840 0.674 -4.256 1.096 -99.200 -91.000 PHE 10 1.000 -4.490 1.700 3.573 -99.200 -91.000 PHE 19 1.000 4.978 -1.332 -3.116 -99.200 -91.000 TYR 20 0.840 2.321 6.305 2.121 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pp5A2 GLY 1 H -0.00 -0.11 -0.62 -0.55 8.43 7.15 1pp5A2 GLY 1 HA2 0.03 -0.02 0.08 -0.51 4.01 3.59 1pp5A2 GLY 1 HA3 0.09 -0.05 -0.04 -0.51 4.01 3.50 1pp5A2 GLY 2 H 0.03 0.52 -0.13 -0.55 8.43 8.31 1pp5A2 GLY 2 HA2 -0.07 -0.08 0.39 -0.51 4.01 3.74 1pp5A2 GLY 2 HA3 -0.02 0.16 0.50 -0.51 4.01 4.14 1pp5A2 ALA 3 H 0.03 0.06 0.17 -0.55 8.40 8.10 1pp5A2 ALA 3 HA 0.13 0.01 0.39 -0.75 4.34 4.11 1pp5A2 ALA 3 HB3 0.02 0.04 0.02 -0.04 1.41 1.45 1pp5A2 GLY 4 H 0.26 -0.13 -0.10 -0.55 8.43 7.92 1pp5A2 GLY 4 HA2 -0.33 0.24 0.66 -0.51 4.01 4.07 1pp5A2 GLY 4 HA3 -0.05 -0.06 -0.34 -0.51 4.01 3.06 1pp5A2 HIS 5 H -0.14 0.38 0.00 -0.55 8.41 8.11 1pp5A2 HIS 5 HA -0.14 0.21 0.88 -0.75 4.63 4.83 1pp5A2 HIS 5 HB2 -0.12 -0.02 0.09 -0.04 3.26 3.17 1pp5A2 HIS 5 HB3 -0.10 0.01 0.04 -0.04 3.20 3.11 1pp5A2 HIS 5 HD2 -0.06 -0.09 -0.03 -0.04 6.97 6.74 1pp5A2 HIS 5 HE1 -0.02 0.01 -0.09 -0.04 7.75 7.61 1pp5A2 VAL 6 H -0.14 0.40 0.30 -0.55 8.24 8.25 1pp5A2 VAL 6 HA 0.01 0.25 0.83 -0.75 4.13 4.47 1pp5A2 VAL 6 HB -0.62 -0.03 0.09 -0.04 2.12 1.52 1pp5A2 VAL 6 HG13 0.18 0.04 -0.08 -0.04 0.97 1.08 1pp5A2 VAL 6 HG23 -0.09 0.01 -0.03 -0.04 0.95 0.80 1pp5A2 PRO 7 HA 0.57 0.14 0.67 -0.51 4.44 5.30 1pp5A2 PRO 7 HB2 0.31 -0.01 0.10 -0.04 2.28 2.63 1pp5A2 PRO 7 HB3 0.38 0.06 0.08 -0.04 2.02 2.51 1pp5A2 PRO 7 HG2 0.11 0.05 0.16 -0.04 2.03 2.31 1pp5A2 PRO 7 HG3 0.07 0.07 0.11 -0.04 2.03 2.25 1pp5A2 PRO 7 HD2 0.13 0.09 0.24 -0.04 3.68 4.09 1pp5A2 PRO 7 HD3 0.07 0.23 0.30 -0.04 3.65 4.21 1pp5A2 GLU 8 H 0.17 0.51 0.33 -0.55 8.60 9.06 1pp5A2 GLU 8 HA 0.17 0.17 0.62 -0.75 4.29 4.49 1pp5A2 GLU 8 HB2 0.09 -0.01 0.15 -0.04 2.09 2.28 1pp5A2 GLU 8 HB3 0.22 -0.11 0.02 -0.04 1.99 2.07 1pp5A2 GLU 8 HG2 -0.16 0.17 -0.20 -0.04 2.34 2.11 1pp5A2 GLU 8 HG3 -0.47 -0.07 -0.07 -0.04 2.34 1.69 1pp5A2 TYR 9 H 0.29 0.14 -0.77 -0.55 8.29 7.39 1pp5A2 TYR 9 HA -0.43 0.04 0.61 -0.75 4.56 4.02 1pp5A2 TYR 9 HB2 -0.03 -0.02 0.13 -0.04 3.06 3.10 1pp5A2 TYR 9 HB3 -0.07 0.07 0.09 -0.04 2.98 3.03 1pp5A2 TYR 9 HD2 -0.04 -0.08 -0.00 -0.04 7.15 6.98 1pp5A2 TYR 9 HE2 -0.11 -0.05 -0.06 -0.04 6.85 6.58 1pp5A2 PHE 10 H -1.16 0.18 0.31 -0.55 8.34 7.11 1pp5A2 PHE 10 HA 0.05 0.23 0.87 -0.75 4.62 5.01 1pp5A2 PHE 10 HB2 -0.01 -0.04 -0.00 -0.04 3.15 3.06 1pp5A2 PHE 10 HB3 -0.00 0.01 -0.05 -0.04 3.06 2.98 1pp5A2 PHE 10 HD2 -0.05 -0.04 -0.09 -0.04 7.28 7.06 1pp5A2 PHE 10 HE2 -0.10 -0.08 0.05 -0.04 7.38 7.20 1pp5A2 PHE 10 HZ -0.09 -0.04 0.03 -0.04 7.32 7.18 1pp5A2 VAL 11 H -0.09 -0.03 0.15 -0.55 8.24 7.71 1pp5A2 VAL 11 HA 0.16 0.13 0.64 -0.75 4.13 4.31 1pp5A2 VAL 11 HB -0.00 -0.02 0.09 -0.04 2.12 2.15 1pp5A2 VAL 11 HG13 0.03 -0.05 -0.08 -0.04 0.97 0.83 1pp5A2 VAL 11 HG23 0.29 0.03 0.01 -0.04 0.95 1.25 1pp5A2 GLY 12 H 0.06 0.06 0.16 -0.55 8.43 8.16 1pp5A2 GLY 12 HA2 0.05 0.14 0.42 -0.51 4.01 4.11 1pp5A2 GLY 12 HA3 0.04 -0.03 0.34 -0.51 4.01 3.84 1pp5A2 ILE 13 H 0.02 -0.07 -0.06 -0.55 8.25 7.59 1pp5A2 ILE 13 HA 0.02 0.14 0.34 -0.75 4.18 3.92 1pp5A2 ILE 13 HB 0.00 0.02 0.13 -0.04 1.89 2.01 1pp5A2 ILE 13 HG12 0.01 0.02 0.01 -0.04 1.49 1.48 1pp5A2 ILE 13 HG13 -0.02 -0.13 -0.18 -0.04 1.21 0.84 1pp5A2 ILE 13 HG23 0.01 0.02 0.04 -0.04 0.93 0.95 1pp5A2 ILE 13 HD13 -0.01 0.02 -0.05 -0.04 0.88 0.80 1pp5A2 GLY 14 H -0.01 0.11 -0.02 -0.55 8.43 7.96 1pp5A2 GLY 14 HA2 -0.02 0.28 0.68 -0.51 4.01 4.45 1pp5A2 GLY 14 HA3 0.00 0.04 0.28 -0.51 4.01 3.83 1pp5A2 THR 15 H -0.09 0.09 -0.23 -0.55 8.28 7.51 1pp5A2 THR 15 HA -0.09 0.17 0.66 -0.75 4.39 4.38 1pp5A2 THR 15 HB -0.04 -0.08 0.07 -0.04 4.32 4.23 1pp5A2 THR 15 HG23 -0.02 0.00 -0.14 -0.04 1.22 1.02 1pp5A2 PRO 16 HA -0.38 0.15 0.43 -0.51 4.44 4.12 1pp5A2 PRO 16 HB2 -0.97 0.06 -0.07 -0.04 2.28 1.25 1pp5A2 PRO 16 HB3 -1.01 0.08 0.15 -0.04 2.02 1.20 1pp5A2 PRO 16 HG2 -0.55 0.09 0.16 -0.04 2.03 1.69 1pp5A2 PRO 16 HG3 -0.63 -0.11 0.21 -0.04 2.03 1.45 1pp5A2 PRO 16 HD2 -0.24 0.12 -0.11 -0.04 3.68 3.41 1pp5A2 PRO 16 HD3 -0.14 0.04 0.11 -0.04 3.65 3.61 1pp5A2 ILE 17 H -0.34 0.67 -0.11 -0.55 8.25 7.93 1pp5A2 ILE 17 HA -0.68 0.15 0.61 -0.75 4.18 3.51 1pp5A2 ILE 17 HB -0.16 0.02 0.14 -0.04 1.89 1.85 1pp5A2 ILE 17 HG12 -0.18 0.11 -0.43 -0.04 1.49 0.95 1pp5A2 ILE 17 HG13 -0.06 -0.00 -0.01 -0.04 1.21 1.09 1pp5A2 ILE 17 HG23 0.00 -0.02 0.02 -0.04 0.93 0.89 1pp5A2 ILE 17 HD13 -0.10 -0.05 -0.39 -0.04 0.88 0.30 1pp5A2 SER 18 H -0.61 0.43 -0.46 -0.55 8.46 7.27 1pp5A2 SER 18 HA -0.83 0.15 0.43 -0.75 4.49 3.49 1pp5A2 SER 18 HB2 -0.24 0.08 -0.51 -0.04 3.95 3.24 1pp5A2 SER 18 HB3 -0.19 -0.21 -0.49 -0.04 3.93 3.01 1pp5A2 PHE 19 H -0.24 0.11 0.08 -0.55 8.34 7.74 1pp5A2 PHE 19 HA 0.14 0.19 1.08 -0.75 4.62 5.27 1pp5A2 PHE 19 HB2 -0.03 -0.25 -0.36 -0.04 3.15 2.47 1pp5A2 PHE 19 HB3 0.02 0.14 -0.70 -0.04 3.06 2.48 1pp5A2 PHE 19 HD2 0.07 -0.08 -0.22 -0.04 7.28 7.00 1pp5A2 PHE 19 HE2 0.06 0.04 -0.10 -0.04 7.38 7.33 1pp5A2 PHE 19 HZ 0.05 0.04 -0.10 -0.04 7.32 7.27 1pp5A2 TYR 20 H 0.36 0.62 0.26 -0.55 8.29 8.98 1pp5A2 TYR 20 HA 0.03 0.25 0.87 -0.75 4.56 4.96 1pp5A2 TYR 20 HB2 0.05 0.03 0.11 -0.04 3.06 3.21 1pp5A2 TYR 20 HB3 0.07 0.00 -0.03 -0.04 2.98 2.98 1pp5A2 TYR 20 HD2 0.09 -0.01 -0.12 -0.04 7.15 7.07 1pp5A2 TYR 20 HE2 0.09 0.06 -0.15 -0.04 6.85 6.81 1pp5A2 GLY 21 H 0.17 0.28 0.07 -0.55 8.43 8.40 1pp5A2 GLY 21 HA2 -0.10 0.10 0.17 -0.51 4.01 3.67 1pp5A2 GLY 21 HA3 -0.10 0.15 0.65 -0.51 4.01 4.20