============================================================================= 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 -9.806 4.733 -34.613 -99.200 -91.000 HIS 5 0.900 -7.172 5.286 -23.012 -99.200 -91.000 HIS 10 0.900 2.903 1.315 -21.354 -99.200 -91.000 TYR 16 0.840 4.403 7.452 -10.309 -99.200 -91.000 PHE 24 1.000 2.132 13.877 -12.894 -99.200 -91.000 PHE 25 1.000 2.005 20.542 -17.713 -99.200 -91.000 TYR 26 0.840 -0.931 12.815 -19.839 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ai0B1 PHE 1 HA 0.01 -0.03 0.19 -0.75 4.62 4.04 1ai0B1 PHE 1 HB2 0.01 0.03 0.08 -0.04 3.15 3.23 1ai0B1 PHE 1 HB3 0.01 -0.14 0.11 -0.04 3.06 3.00 1ai0B1 PHE 1 HD2 0.01 -0.02 -0.12 -0.04 7.28 7.11 1ai0B1 PHE 1 HE2 0.01 -0.00 -0.01 -0.04 7.38 7.33 1ai0B1 PHE 1 HZ 0.01 0.01 -0.00 -0.04 7.32 7.30 1ai0B1 VAL 2 H 0.22 0.12 0.10 -0.55 8.24 8.13 1ai0B1 VAL 2 HA 0.17 -0.10 0.45 -0.75 4.13 3.90 1ai0B1 VAL 2 HB 0.05 0.03 0.13 -0.04 2.12 2.29 1ai0B1 VAL 2 HG13 0.08 0.03 0.04 -0.04 0.97 1.08 1ai0B1 VAL 2 HG23 0.10 -0.03 -0.07 -0.04 0.95 0.91 1ai0B1 ASN 3 H 0.14 -0.16 0.23 -0.55 8.53 8.19 1ai0B1 ASN 3 HA 0.09 0.06 0.36 -0.75 4.76 4.52 1ai0B1 ASN 3 HB2 0.07 0.21 -0.55 -0.04 2.88 2.57 1ai0B1 ASN 3 HB3 0.06 -0.04 -0.08 -0.04 2.79 2.69 1ai0B1 ASN 3 HD21 0.04 -0.11 0.05 -0.04 7.03 6.97 1ai0B1 ASN 3 HD22 0.06 0.51 0.17 -0.04 7.74 8.44 1ai0B1 GLN 4 H 0.12 0.27 0.22 -0.55 8.47 8.52 1ai0B1 GLN 4 HA 0.08 0.18 0.59 -0.75 4.36 4.44 1ai0B1 GLN 4 HB2 0.08 0.10 0.12 -0.04 2.15 2.41 1ai0B1 GLN 4 HB3 0.12 -0.01 0.12 -0.04 2.02 2.20 1ai0B1 GLN 4 HG2 0.09 -0.05 -0.05 -0.04 2.40 2.35 1ai0B1 GLN 4 HG3 0.06 0.05 0.04 -0.04 2.39 2.50 1ai0B1 GLN 4 HE21 0.06 0.01 -0.00 -0.04 6.97 6.99 1ai0B1 GLN 4 HE22 0.06 0.02 -0.04 -0.04 7.69 7.68 1ai0B1 HIS 5 H 0.20 0.01 0.05 -0.55 8.41 8.12 1ai0B1 HIS 5 HA 0.08 0.15 0.43 -0.75 4.63 4.53 1ai0B1 HIS 5 HB2 0.06 0.05 0.13 -0.04 3.26 3.45 1ai0B1 HIS 5 HB3 0.05 -0.06 0.07 -0.04 3.20 3.22 1ai0B1 HIS 5 HD2 0.06 0.02 0.05 -0.04 6.97 7.05 1ai0B1 HIS 5 HE1 0.01 0.03 -0.02 -0.04 7.75 7.73 1ai0B1 LEU 6 H 0.13 -0.01 -0.40 -0.55 8.37 7.55 1ai0B1 LEU 6 HA -0.03 0.15 0.56 -0.75 4.35 4.26 1ai0B1 LEU 6 HB2 0.11 0.12 -0.05 -0.04 1.64 1.78 1ai0B1 LEU 6 HB3 0.10 0.06 0.03 -0.04 1.64 1.79 1ai0B1 LEU 6 HG 0.14 -0.22 -0.04 -0.04 1.64 1.49 1ai0B1 LEU 6 HD13 0.09 0.03 -0.08 -0.04 0.93 0.94 1ai0B1 LEU 6 HD23 0.18 0.01 -0.14 -0.04 0.89 0.89 1ai0B1 CYS 7 H 0.08 0.14 -0.37 -0.55 8.50 7.80 1ai0B1 CYS 7 HA 0.11 0.07 0.48 -0.75 4.58 4.48 1ai0B1 CYS 7 HB2 0.06 0.14 0.18 -0.04 2.97 3.31 1ai0B1 CYS 7 HB3 0.07 0.00 0.27 -0.04 2.97 3.28 1ai0B1 GLY 8 H 0.05 0.48 -0.19 -0.55 8.43 8.22 1ai0B1 GLY 8 HA2 0.12 0.09 0.56 -0.51 4.01 4.26 1ai0B1 GLY 8 HA3 0.16 0.08 0.30 -0.51 4.01 4.04 1ai0B1 SER 9 H -0.06 0.18 -0.52 -0.55 8.46 7.52 1ai0B1 SER 9 HA -0.16 0.06 0.50 -0.75 4.49 4.14 1ai0B1 SER 9 HB2 -0.17 -0.03 0.11 -0.04 3.95 3.82 1ai0B1 SER 9 HB3 -0.23 0.11 0.16 -0.04 3.93 3.94 1ai0B1 HIS 10 H 0.04 0.26 -0.52 -0.55 8.41 7.64 1ai0B1 HIS 10 HA -0.04 0.11 0.62 -0.75 4.63 4.56 1ai0B1 HIS 10 HB2 -0.03 0.14 0.14 -0.04 3.26 3.48 1ai0B1 HIS 10 HB3 -0.03 -0.02 -0.01 -0.04 3.20 3.10 1ai0B1 HIS 10 HD2 -0.01 0.14 -0.04 -0.04 6.97 7.01 1ai0B1 HIS 10 HE1 -0.01 -0.01 -0.01 -0.04 7.75 7.68 1ai0B1 LEU 11 H -0.01 0.20 -0.28 -0.55 8.37 7.73 1ai0B1 LEU 11 HA -0.05 0.12 0.51 -0.75 4.35 4.18 1ai0B1 LEU 11 HB2 -0.08 0.04 0.04 -0.04 1.64 1.60 1ai0B1 LEU 11 HB3 -0.04 0.02 -0.00 -0.04 1.64 1.57 1ai0B1 LEU 11 HG 0.04 0.22 0.23 -0.04 1.64 2.08 1ai0B1 LEU 11 HD13 0.09 -0.01 -0.01 -0.04 0.93 0.95 1ai0B1 LEU 11 HD23 0.01 0.00 -0.09 -0.04 0.89 0.77 1ai0B1 VAL 12 H -0.20 0.37 -0.15 -0.55 8.24 7.71 1ai0B1 VAL 12 HA -0.30 0.01 0.30 -0.75 4.13 3.39 1ai0B1 VAL 12 HB -0.08 -0.01 -0.00 -0.04 2.12 1.98 1ai0B1 VAL 12 HG13 -0.48 0.08 0.06 -0.04 0.97 0.60 1ai0B1 VAL 12 HG23 -0.12 -0.04 -0.04 -0.04 0.95 0.71 1ai0B1 GLU 13 H -0.07 0.21 -0.59 -0.55 8.60 7.60 1ai0B1 GLU 13 HA 0.26 0.05 0.47 -0.75 4.29 4.31 1ai0B1 GLU 13 HB2 -0.03 0.12 0.05 -0.04 2.09 2.20 1ai0B1 GLU 13 HB3 0.02 -0.02 0.02 -0.04 1.99 1.97 1ai0B1 GLU 13 HG2 0.05 -0.05 -0.01 -0.04 2.34 2.29 1ai0B1 GLU 13 HG3 -0.06 0.20 0.08 -0.04 2.34 2.51 1ai0B1 ALA 14 H -0.12 0.27 -0.26 -0.55 8.40 7.75 1ai0B1 ALA 14 HA -0.25 0.08 0.60 -0.75 4.34 4.03 1ai0B1 ALA 14 HB3 -0.10 -0.00 0.15 -0.04 1.41 1.42 1ai0B1 LEU 15 H -0.34 0.20 -0.89 -0.55 8.37 6.79 1ai0B1 LEU 15 HA -0.29 0.19 0.92 -0.75 4.35 4.41 1ai0B1 LEU 15 HB2 -0.39 0.17 -0.04 -0.04 1.64 1.34 1ai0B1 LEU 15 HB3 -0.94 -0.04 -0.08 -0.04 1.64 0.54 1ai0B1 LEU 15 HG -0.22 0.06 -0.11 -0.04 1.64 1.34 1ai0B1 LEU 15 HD13 -0.19 -0.03 -0.16 -0.04 0.93 0.51 1ai0B1 LEU 15 HD23 -0.30 -0.02 -0.01 -0.04 0.89 0.52 1ai0B1 TYR 16 H -0.33 0.41 0.14 -0.55 8.29 7.96 1ai0B1 TYR 16 HA -0.15 0.07 0.49 -0.75 4.56 4.22 1ai0B1 TYR 16 HB2 0.17 0.05 0.14 -0.04 3.06 3.37 1ai0B1 TYR 16 HB3 0.01 0.02 0.15 -0.04 2.98 3.12 1ai0B1 TYR 16 HD2 -0.04 0.12 -0.06 -0.04 7.15 7.13 1ai0B1 TYR 16 HE2 -0.03 -0.06 0.02 -0.04 6.85 6.74 1ai0B1 LEU 17 H -0.81 0.12 -0.38 -0.55 8.37 6.75 1ai0B1 LEU 17 HA -0.27 0.10 0.43 -0.75 4.35 3.86 1ai0B1 LEU 17 HB2 -0.53 0.05 0.07 -0.04 1.64 1.19 1ai0B1 LEU 17 HB3 -0.26 0.00 -0.06 -0.04 1.64 1.28 1ai0B1 LEU 17 HG -1.14 -0.03 -0.00 -0.04 1.64 0.43 1ai0B1 LEU 17 HD13 -0.20 0.02 0.00 -0.04 0.93 0.70 1ai0B1 LEU 17 HD23 -0.05 -0.00 0.02 -0.04 0.89 0.82 1ai0B1 VAL 18 H -0.23 0.13 -0.64 -0.55 8.24 6.94 1ai0B1 VAL 18 HA -0.09 0.09 0.47 -0.75 4.13 3.85 1ai0B1 VAL 18 HB -0.13 0.09 0.10 -0.04 2.12 2.14 1ai0B1 VAL 18 HG13 -0.06 -0.02 -0.07 -0.04 0.97 0.78 1ai0B1 VAL 18 HG23 -0.13 0.04 -0.05 -0.04 0.95 0.77 1ai0B1 CYS 19 H -0.06 0.21 -0.13 -0.55 8.50 7.97 1ai0B1 CYS 19 HA 0.01 0.05 0.47 -0.75 4.58 4.36 1ai0B1 CYS 19 HB2 0.07 0.04 0.03 -0.04 2.97 3.07 1ai0B1 CYS 19 HB3 0.10 0.06 -0.21 -0.04 2.97 2.88 1ai0B1 GLY 20 H 0.10 0.20 -0.02 -0.55 8.43 8.17 1ai0B1 GLY 20 HA2 0.12 0.09 0.32 -0.51 4.01 4.03 1ai0B1 GLY 20 HA3 0.05 0.09 0.77 -0.51 4.01 4.41 1ai0B1 GLU 21 H 0.05 0.20 0.12 -0.55 8.60 8.42 1ai0B1 GLU 21 HA 0.04 0.05 0.42 -0.75 4.29 4.05 1ai0B1 GLU 21 HB2 0.03 -0.01 0.12 -0.04 2.09 2.19 1ai0B1 GLU 21 HB3 0.03 -0.02 0.00 -0.04 1.99 1.96 1ai0B1 GLU 21 HG2 0.03 0.02 0.05 -0.04 2.34 2.40 1ai0B1 GLU 21 HG3 0.03 0.01 0.08 -0.04 2.34 2.42 1ai0B1 ARG 22 H 0.05 0.03 -0.39 -0.55 8.46 7.60 1ai0B1 ARG 22 HA 0.05 0.03 0.38 -0.75 4.34 4.04 1ai0B1 ARG 22 HB2 0.06 -0.03 -0.05 -0.04 1.90 1.84 1ai0B1 ARG 22 HB3 0.07 0.08 0.06 -0.04 1.80 1.97 1ai0B1 ARG 22 HG2 0.04 -0.01 0.04 -0.04 1.67 1.70 1ai0B1 ARG 22 HG3 0.04 -0.04 -0.03 -0.04 1.67 1.60 1ai0B1 ARG 22 HD2 0.03 0.04 0.01 -0.04 3.22 3.26 1ai0B1 ARG 22 HD3 0.04 0.01 0.01 -0.04 3.22 3.24 1ai0B1 GLY 23 H 0.06 0.05 0.14 -0.55 8.43 8.13 1ai0B1 GLY 23 HA2 0.08 0.27 0.87 -0.51 4.01 4.72 1ai0B1 GLY 23 HA3 -0.01 -0.01 0.32 -0.51 4.01 3.80 1ai0B1 PHE 24 H -0.45 0.24 0.18 -0.55 8.34 7.77 1ai0B1 PHE 24 HA -0.00 0.12 0.66 -0.75 4.62 4.65 1ai0B1 PHE 24 HB2 -0.16 0.02 0.01 -0.04 3.15 2.98 1ai0B1 PHE 24 HB3 -0.04 0.09 -0.26 -0.04 3.06 2.81 1ai0B1 PHE 24 HD2 0.00 0.05 -0.37 -0.04 7.28 6.92 1ai0B1 PHE 24 HE2 0.04 0.01 -0.05 -0.04 7.38 7.33 1ai0B1 PHE 24 HZ 0.01 0.01 -0.00 -0.04 7.32 7.30 1ai0B1 PHE 25 H -0.26 0.18 0.14 -0.55 8.34 7.85 1ai0B1 PHE 25 HA 0.01 0.18 0.94 -0.75 4.62 5.00 1ai0B1 PHE 25 HB2 0.04 0.02 -0.01 -0.04 3.15 3.16 1ai0B1 PHE 25 HB3 0.03 0.01 -0.04 -0.04 3.06 3.02 1ai0B1 PHE 25 HD2 0.06 -0.02 -0.26 -0.04 7.28 7.03 1ai0B1 PHE 25 HE2 0.04 0.01 0.01 -0.04 7.38 7.39 1ai0B1 PHE 25 HZ 0.04 0.02 0.02 -0.04 7.32 7.35 1ai0B1 TYR 26 H 0.32 0.21 0.10 -0.55 8.29 8.37 1ai0B1 TYR 26 HA 0.14 0.16 0.92 -0.75 4.56 5.03 1ai0B1 TYR 26 HB2 0.28 0.01 -0.11 -0.04 3.06 3.20 1ai0B1 TYR 26 HB3 0.15 0.00 0.14 -0.04 2.98 3.23 1ai0B1 TYR 26 HD2 0.06 0.03 -0.03 -0.04 7.15 7.17 1ai0B1 TYR 26 HE2 0.02 -0.01 -0.03 -0.04 6.85 6.79 1ai0B1 THR 27 H -0.09 0.20 -0.02 -0.55 8.28 7.83 1ai0B1 THR 27 HA -0.05 0.23 0.88 -0.75 4.39 4.70 1ai0B1 THR 27 HB -0.01 -0.02 0.11 -0.04 4.32 4.36 1ai0B1 THR 27 HG23 0.02 0.03 -0.06 -0.04 1.22 1.17 1ai0B1 PRO 28 HA -0.21 0.11 0.48 -0.51 4.44 4.30 1ai0B1 PRO 28 HB2 0.00 -0.00 0.16 -0.04 2.28 2.40 1ai0B1 PRO 28 HB3 -0.16 0.01 0.07 -0.04 2.02 1.89 1ai0B1 PRO 28 HG2 0.04 0.02 0.08 -0.04 2.03 2.13 1ai0B1 PRO 28 HG3 0.14 0.03 0.01 -0.04 2.03 2.18 1ai0B1 PRO 28 HD2 -0.05 0.13 0.08 -0.04 3.68 3.80 1ai0B1 PRO 28 HD3 -0.40 0.14 -0.39 -0.04 3.65 2.97 1ai0B1 LYS 29 H -0.06 0.47 0.22 -0.55 8.42 8.50 1ai0B1 LYS 29 HA -0.00 0.14 0.83 -0.75 4.32 4.54 1ai0B1 LYS 29 HB2 -0.02 -0.02 -0.26 -0.04 1.87 1.54 1ai0B1 LYS 29 HB3 -0.01 0.05 -0.09 -0.04 1.79 1.70 1ai0B1 LYS 29 HG2 0.00 -0.15 0.07 -0.04 1.46 1.34 1ai0B1 LYS 29 HG3 0.00 0.05 0.05 -0.04 1.46 1.53 1ai0B1 LYS 29 HD2 -0.00 0.01 -0.06 -0.04 1.69 1.59 1ai0B1 LYS 29 HD3 -0.00 0.02 -0.04 -0.04 1.68 1.62 1ai0B1 LYS 29 HE2 0.00 -0.02 0.00 -0.04 2.99 2.93 1ai0B1 LYS 29 HE3 0.01 0.01 -0.01 -0.04 2.99 2.96 1ai0B1 THR 30 H 0.01 0.10 0.04 -0.55 8.28 7.88 1ai0B1 THR 30 HA 0.00 0.22 0.58 -0.75 4.39 4.44 1ai0B1 THR 30 HB 0.01 -0.00 0.02 -0.04 4.32 4.31 1ai0B1 THR 30 HG23 0.01 0.01 0.04 -0.04 1.22 1.24