============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. PHE 1 1.000 4.062 15.698 -17.812 -99.200 -91.000 HIS 5 0.900 7.468 8.211 -10.724 -99.200 -91.000 HIS 10 0.900 9.854 -0.323 -16.493 -99.200 -91.000 TYR 16 0.840 22.570 -1.959 -10.489 -99.200 -91.000 PHE 24 1.000 22.340 5.077 -12.688 -99.200 -91.000 PHE 25 1.000 26.032 12.624 -11.023 -99.200 -91.000 TYR 26 0.840 16.698 9.460 -14.095 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2omiL1 PHE 1 HA 0.02 -0.03 0.26 -0.75 4.62 4.12 2omiL1 PHE 1 HB2 0.04 -0.11 0.02 -0.04 3.15 3.06 2omiL1 PHE 1 HB3 0.03 -0.07 0.04 -0.04 3.06 3.02 2omiL1 PHE 1 HD2 0.02 -0.02 0.04 -0.04 7.28 7.28 2omiL1 PHE 1 HE2 0.01 0.03 0.02 -0.04 7.38 7.40 2omiL1 PHE 1 HZ 0.01 0.04 0.01 -0.04 7.32 7.34 2omiL1 VAL 2 H 0.15 0.16 0.15 -0.55 8.24 8.15 2omiL1 VAL 2 HA 0.15 0.16 0.44 -0.75 4.13 4.12 2omiL1 VAL 2 HB 0.08 -0.01 0.15 -0.04 2.12 2.31 2omiL1 VAL 2 HG13 0.09 0.02 -0.10 -0.04 0.97 0.94 2omiL1 VAL 2 HG23 0.03 0.03 0.03 -0.04 0.95 1.00 2omiL1 ASN 3 H 0.14 0.10 0.01 -0.55 8.53 8.24 2omiL1 ASN 3 HA 0.07 0.11 0.36 -0.75 4.76 4.54 2omiL1 ASN 3 HB2 0.03 0.06 0.06 -0.04 2.88 2.99 2omiL1 ASN 3 HB3 0.05 0.03 0.11 -0.04 2.79 2.94 2omiL1 ASN 3 HD21 -0.07 0.04 -0.00 -0.04 7.03 6.96 2omiL1 ASN 3 HD22 -0.01 0.04 0.01 -0.04 7.74 7.73 2omiL1 GLN 4 H 0.17 0.08 -0.39 -0.55 8.47 7.79 2omiL1 GLN 4 HA 0.09 0.06 0.39 -0.75 4.36 4.14 2omiL1 GLN 4 HB2 0.17 -0.07 0.04 -0.04 2.15 2.25 2omiL1 GLN 4 HB3 0.25 0.21 -0.01 -0.04 2.02 2.42 2omiL1 GLN 4 HG2 0.14 -0.00 -0.02 -0.04 2.40 2.48 2omiL1 GLN 4 HG3 0.07 -0.03 0.02 -0.04 2.39 2.41 2omiL1 GLN 4 HE21 0.30 0.02 -0.00 -0.04 6.97 7.24 2omiL1 GLN 4 HE22 0.23 0.02 -0.03 -0.04 7.69 7.87 2omiL1 HIS 5 H 0.25 0.39 -0.12 -0.55 8.41 8.38 2omiL1 HIS 5 HA 0.09 0.03 0.51 -0.75 4.63 4.50 2omiL1 HIS 5 HB2 0.07 0.17 0.17 -0.04 3.26 3.63 2omiL1 HIS 5 HB3 0.06 0.02 0.24 -0.04 3.20 3.48 2omiL1 HIS 5 HD2 0.03 -0.02 -0.05 -0.04 6.97 6.89 2omiL1 HIS 5 HE1 0.03 0.01 -0.00 -0.04 7.75 7.73 2omiL1 LEU 6 H 0.13 0.81 -0.05 -0.55 8.37 8.71 2omiL1 LEU 6 HA -0.00 0.03 0.40 -0.75 4.35 4.02 2omiL1 LEU 6 HB2 0.07 0.04 0.14 -0.04 1.64 1.85 2omiL1 LEU 6 HB3 0.10 -0.04 0.04 -0.04 1.64 1.70 2omiL1 LEU 6 HG 0.11 0.24 0.06 -0.04 1.64 2.01 2omiL1 LEU 6 HD13 0.06 -0.02 -0.02 -0.04 0.93 0.91 2omiL1 LEU 6 HD23 0.09 -0.02 -0.04 -0.04 0.89 0.88 2omiL1 CYS 7 H 0.06 0.61 -0.04 -0.55 8.50 8.59 2omiL1 CYS 7 HA 0.05 -0.01 0.52 -0.75 4.58 4.39 2omiL1 CYS 7 HB2 0.02 0.00 0.13 -0.04 2.97 3.08 2omiL1 CYS 7 HB3 0.05 0.06 0.19 -0.04 2.97 3.23 2omiL1 GLY 8 H 0.05 0.74 -0.06 -0.55 8.43 8.62 2omiL1 GLY 8 HA2 0.04 -0.02 0.49 -0.51 4.01 4.00 2omiL1 GLY 8 HA3 0.05 0.10 0.32 -0.51 4.01 3.96 2omiL1 SER 9 H -0.08 0.44 -0.34 -0.55 8.46 7.93 2omiL1 SER 9 HA -0.19 0.04 0.48 -0.75 4.49 4.06 2omiL1 SER 9 HB2 -0.22 0.09 0.15 -0.04 3.95 3.93 2omiL1 SER 9 HB3 -0.12 0.16 0.17 -0.04 3.93 4.09 2omiL1 HIS 10 H 0.13 0.38 -0.06 -0.55 8.41 8.31 2omiL1 HIS 10 HA -0.06 0.06 0.71 -0.75 4.63 4.59 2omiL1 HIS 10 HB2 -0.04 0.14 0.17 -0.04 3.26 3.50 2omiL1 HIS 10 HB3 -0.03 -0.04 0.06 -0.04 3.20 3.15 2omiL1 HIS 10 HD2 -0.02 -0.02 0.03 -0.04 6.97 6.91 2omiL1 HIS 10 HE1 -0.02 -0.03 -0.01 -0.04 7.75 7.65 2omiL1 LEU 11 H 0.01 0.51 -0.07 -0.55 8.37 8.27 2omiL1 LEU 11 HA -0.02 0.03 0.49 -0.75 4.35 4.10 2omiL1 LEU 11 HB2 -0.03 0.06 0.21 -0.04 1.64 1.84 2omiL1 LEU 11 HB3 0.01 -0.01 -0.09 -0.04 1.64 1.50 2omiL1 LEU 11 HG 0.04 0.08 -0.00 -0.04 1.64 1.71 2omiL1 LEU 11 HD13 0.14 -0.02 -0.04 -0.04 0.93 0.97 2omiL1 LEU 11 HD23 0.02 -0.01 0.01 -0.04 0.89 0.88 2omiL1 VAL 12 H -0.20 0.54 -0.21 -0.55 8.24 7.82 2omiL1 VAL 12 HA -0.37 0.02 0.47 -0.75 4.13 3.50 2omiL1 VAL 12 HB -0.26 0.19 0.20 -0.04 2.12 2.21 2omiL1 VAL 12 HG13 -0.04 -0.01 -0.06 -0.04 0.97 0.82 2omiL1 VAL 12 HG23 -0.66 -0.02 0.01 -0.04 0.95 0.25 2omiL1 GLU 13 H -0.11 0.29 -0.31 -0.55 8.60 7.92 2omiL1 GLU 13 HA -0.01 0.05 0.53 -0.75 4.29 4.10 2omiL1 GLU 13 HB2 -0.08 -0.03 0.10 -0.04 2.09 2.05 2omiL1 GLU 13 HB3 -0.10 0.15 0.24 -0.04 1.99 2.23 2omiL1 GLU 13 HG2 0.00 0.06 -0.31 -0.04 2.34 2.05 2omiL1 GLU 13 HG3 -0.01 -0.05 -0.07 -0.04 2.34 2.18 2omiL1 ALA 14 H -0.04 0.59 -0.07 -0.55 8.40 8.33 2omiL1 ALA 14 HA -0.01 0.02 0.61 -0.75 4.34 4.20 2omiL1 ALA 14 HB3 -0.02 0.01 0.11 -0.04 1.41 1.48 2omiL1 LEU 15 H -0.19 0.68 -0.09 -0.55 8.37 8.22 2omiL1 LEU 15 HA -0.16 0.01 0.53 -0.75 4.35 3.98 2omiL1 LEU 15 HB2 -0.91 0.06 0.07 -0.04 1.64 0.82 2omiL1 LEU 15 HB3 -0.80 -0.02 -0.10 -0.04 1.64 0.67 2omiL1 LEU 15 HG -0.17 0.11 0.05 -0.04 1.64 1.58 2omiL1 LEU 15 HD13 -0.17 -0.02 -0.09 -0.04 0.93 0.61 2omiL1 LEU 15 HD23 -0.07 -0.02 -0.01 -0.04 0.89 0.76 2omiL1 TYR 16 H -0.12 0.54 -0.20 -0.55 8.29 7.96 2omiL1 TYR 16 HA 0.17 0.04 0.52 -0.75 4.56 4.54 2omiL1 TYR 16 HB2 0.14 0.02 0.12 -0.04 3.06 3.30 2omiL1 TYR 16 HB3 -0.01 0.12 0.18 -0.04 2.98 3.23 2omiL1 TYR 16 HD2 0.10 0.01 -0.04 -0.04 7.15 7.18 2omiL1 TYR 16 HE2 0.02 -0.02 -0.03 -0.04 6.85 6.78 2omiL1 LEU 17 H 0.06 0.44 -0.18 -0.55 8.37 8.14 2omiL1 LEU 17 HA -0.13 0.03 0.50 -0.75 4.35 4.00 2omiL1 LEU 17 HB2 0.01 0.07 0.15 -0.04 1.64 1.83 2omiL1 LEU 17 HB3 -0.01 -0.05 -0.03 -0.04 1.64 1.51 2omiL1 LEU 17 HG 0.16 0.14 0.09 -0.04 1.64 1.99 2omiL1 LEU 17 HD13 0.05 -0.03 -0.02 -0.04 0.93 0.89 2omiL1 LEU 17 HD23 0.08 -0.01 -0.01 -0.04 0.89 0.90 2omiL1 VAL 18 H -0.05 0.67 0.01 -0.55 8.24 8.33 2omiL1 VAL 18 HA -0.03 0.02 0.63 -0.75 4.13 4.00 2omiL1 VAL 18 HB -0.05 0.01 0.12 -0.04 2.12 2.16 2omiL1 VAL 18 HG13 -0.01 -0.02 -0.06 -0.04 0.97 0.83 2omiL1 VAL 18 HG23 -0.03 0.05 0.05 -0.04 0.95 0.98 2omiL1 CYS 19 H -0.05 0.74 -0.18 -0.55 8.50 8.47 2omiL1 CYS 19 HA 0.00 0.07 0.33 -0.75 4.58 4.23 2omiL1 CYS 19 HB2 0.14 0.03 -0.06 -0.04 2.97 3.05 2omiL1 CYS 19 HB3 0.09 0.06 0.02 -0.04 2.97 3.09 2omiL1 GLY 20 H -0.13 0.27 -0.46 -0.55 8.43 7.57 2omiL1 GLY 20 HA2 -0.19 0.08 0.31 -0.51 4.01 3.70 2omiL1 GLY 20 HA3 -0.08 -0.06 0.37 -0.51 4.01 3.73 2omiL1 GLU 21 H -0.04 0.10 0.25 -0.55 8.60 8.37 2omiL1 GLU 21 HA -0.03 0.08 0.40 -0.75 4.29 3.98 2omiL1 GLU 21 HB2 -0.01 0.03 -0.01 -0.04 2.09 2.06 2omiL1 GLU 21 HB3 -0.02 -0.01 0.11 -0.04 1.99 2.04 2omiL1 GLU 21 HG2 -0.03 -0.08 0.19 -0.04 2.34 2.38 2omiL1 GLU 21 HG3 -0.02 0.03 0.11 -0.04 2.34 2.42 2omiL1 ARG 22 H -0.01 0.30 0.02 -0.55 8.46 8.22 2omiL1 ARG 22 HA 0.01 -0.05 0.37 -0.75 4.34 3.91 2omiL1 ARG 22 HB2 0.03 0.21 0.12 -0.04 1.90 2.22 2omiL1 ARG 22 HB3 0.03 -0.08 0.10 -0.04 1.80 1.82 2omiL1 ARG 22 HG2 0.01 -0.08 0.07 -0.04 1.67 1.62 2omiL1 ARG 22 HG3 -0.00 -0.06 0.14 -0.04 1.67 1.71 2omiL1 ARG 22 HD2 0.02 0.01 0.04 -0.04 3.22 3.25 2omiL1 ARG 22 HD3 0.01 -0.08 0.03 -0.04 3.22 3.14 2omiL1 GLY 23 H 0.02 0.24 -0.68 -0.55 8.43 7.47 2omiL1 GLY 23 HA2 0.09 0.04 0.20 -0.51 4.01 3.82 2omiL1 GLY 23 HA3 -0.05 0.01 0.40 -0.51 4.01 3.86 2omiL1 PHE 24 H -0.30 0.28 0.17 -0.55 8.34 7.94 2omiL1 PHE 24 HA 0.06 0.09 0.68 -0.75 4.62 4.70 2omiL1 PHE 24 HB2 0.09 0.04 -0.03 -0.04 3.15 3.22 2omiL1 PHE 24 HB3 0.04 0.12 -0.45 -0.04 3.06 2.73 2omiL1 PHE 24 HD2 0.10 0.11 -0.50 -0.04 7.28 6.95 2omiL1 PHE 24 HE2 0.14 -0.02 -0.12 -0.04 7.38 7.34 2omiL1 PHE 24 HZ 0.02 -0.01 -0.04 -0.04 7.32 7.25 2omiL1 PHE 25 H 0.37 0.17 0.15 -0.55 8.34 8.47 2omiL1 PHE 25 HA 0.01 0.15 0.80 -0.75 4.62 4.83 2omiL1 PHE 25 HB2 0.07 -0.01 0.11 -0.04 3.15 3.28 2omiL1 PHE 25 HB3 0.06 -0.00 -0.13 -0.04 3.06 2.95 2omiL1 PHE 25 HD2 0.02 0.01 -0.03 -0.04 7.28 7.24 2omiL1 PHE 25 HE2 -0.00 0.00 -0.02 -0.04 7.38 7.32 2omiL1 PHE 25 HZ -0.01 -0.01 -0.01 -0.04 7.32 7.25 2omiL1 TYR 26 H 0.34 0.27 0.05 -0.55 8.29 8.40 2omiL1 TYR 26 HA 0.24 0.15 0.70 -0.75 4.56 4.90 2omiL1 TYR 26 HB2 0.48 0.04 -0.07 -0.04 3.06 3.47 2omiL1 TYR 26 HB3 0.23 0.00 0.11 -0.04 2.98 3.29 2omiL1 TYR 26 HD2 0.11 0.03 -0.06 -0.04 7.15 7.19 2omiL1 TYR 26 HE2 0.06 -0.01 -0.06 -0.04 6.85 6.80 2omiL1 THR 27 H -0.28 0.26 -0.17 -0.55 8.28 7.54 2omiL1 THR 27 HA -0.05 0.18 0.75 -0.75 4.39 4.51 2omiL1 THR 27 HB -0.06 0.06 0.04 -0.04 4.32 4.32 2omiL1 THR 27 HG23 0.06 -0.01 -0.20 -0.04 1.22 1.02 2omiL1 PRO 28 HA -0.25 0.08 0.20 -0.51 4.44 3.96 2omiL1 PRO 28 HB2 -0.01 0.03 0.03 -0.04 2.28 2.29 2omiL1 PRO 28 HB3 0.01 0.03 0.04 -0.04 2.02 2.07 2omiL1 PRO 28 HG2 0.06 0.05 0.02 -0.04 2.03 2.12 2omiL1 PRO 28 HG3 0.03 0.03 -0.02 -0.04 2.03 2.04 2omiL1 PRO 28 HD2 -0.04 0.12 0.12 -0.04 3.68 3.83 2omiL1 PRO 28 HD3 -0.26 0.17 -0.20 -0.04 3.65 3.32