============================================================================= 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 -10.862 3.025 6.191 -99.200 -91.000 HIS 5 0.900 -9.896 0.233 -5.396 -99.200 -91.000 HIS 10 0.900 -0.178 -5.258 -6.990 -99.200 -91.000 TYR 16 0.840 -4.181 -10.170 -17.984 -99.200 -91.000 PHE 24 1.000 -10.794 -12.267 -15.527 -99.200 -91.000 PHE 25 1.000 -16.226 -16.031 -10.650 -99.200 -91.000 TYR 26 0.840 -11.781 -9.139 -8.516 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ai0L1 PHE 1 HA 0.01 -0.03 0.19 -0.75 4.62 4.04 1ai0L1 PHE 1 HB2 0.01 0.03 0.08 -0.04 3.15 3.23 1ai0L1 PHE 1 HB3 0.01 -0.12 0.09 -0.04 3.06 3.00 1ai0L1 PHE 1 HD2 0.01 -0.02 -0.10 -0.04 7.28 7.12 1ai0L1 PHE 1 HE2 0.01 -0.00 -0.01 -0.04 7.38 7.33 1ai0L1 PHE 1 HZ 0.00 0.01 -0.00 -0.04 7.32 7.29 1ai0L1 VAL 2 H 0.21 0.13 0.10 -0.55 8.24 8.13 1ai0L1 VAL 2 HA 0.16 -0.09 0.48 -0.75 4.13 3.93 1ai0L1 VAL 2 HB 0.06 0.03 0.13 -0.04 2.12 2.29 1ai0L1 VAL 2 HG13 0.08 0.03 0.03 -0.04 0.97 1.07 1ai0L1 VAL 2 HG23 0.10 -0.02 -0.04 -0.04 0.95 0.95 1ai0L1 ASN 3 H 0.13 -0.15 0.22 -0.55 8.53 8.19 1ai0L1 ASN 3 HA 0.08 0.06 0.36 -0.75 4.76 4.50 1ai0L1 ASN 3 HB2 0.07 0.20 -0.60 -0.04 2.88 2.51 1ai0L1 ASN 3 HB3 0.05 -0.04 -0.09 -0.04 2.79 2.68 1ai0L1 ASN 3 HD21 0.04 -0.10 0.05 -0.04 7.03 6.97 1ai0L1 ASN 3 HD22 0.06 0.46 0.15 -0.04 7.74 8.37 1ai0L1 GLN 4 H 0.11 0.26 0.21 -0.55 8.47 8.51 1ai0L1 GLN 4 HA 0.07 0.18 0.59 -0.75 4.36 4.45 1ai0L1 GLN 4 HB2 0.07 0.10 0.12 -0.04 2.15 2.40 1ai0L1 GLN 4 HB3 0.11 -0.01 0.13 -0.04 2.02 2.20 1ai0L1 GLN 4 HG2 0.08 -0.05 -0.06 -0.04 2.40 2.33 1ai0L1 GLN 4 HG3 0.06 0.05 0.03 -0.04 2.39 2.48 1ai0L1 GLN 4 HE21 0.05 0.01 -0.00 -0.04 6.97 6.99 1ai0L1 GLN 4 HE22 0.05 0.02 -0.04 -0.04 7.69 7.68 1ai0L1 HIS 5 H 0.19 0.02 0.08 -0.55 8.41 8.15 1ai0L1 HIS 5 HA 0.07 0.15 0.41 -0.75 4.63 4.51 1ai0L1 HIS 5 HB2 0.05 0.05 0.13 -0.04 3.26 3.45 1ai0L1 HIS 5 HB3 0.05 -0.06 0.08 -0.04 3.20 3.22 1ai0L1 HIS 5 HD2 0.02 -0.00 -0.14 -0.04 6.97 6.81 1ai0L1 HIS 5 HE1 0.03 0.04 0.01 -0.04 7.75 7.79 1ai0L1 LEU 6 H 0.12 -0.02 -0.43 -0.55 8.37 7.49 1ai0L1 LEU 6 HA -0.05 0.15 0.57 -0.75 4.35 4.26 1ai0L1 LEU 6 HB2 0.10 0.12 -0.05 -0.04 1.64 1.77 1ai0L1 LEU 6 HB3 0.10 0.06 0.02 -0.04 1.64 1.77 1ai0L1 LEU 6 HG 0.13 -0.22 -0.04 -0.04 1.64 1.47 1ai0L1 LEU 6 HD13 0.08 0.03 -0.08 -0.04 0.93 0.93 1ai0L1 LEU 6 HD23 0.16 0.01 -0.14 -0.04 0.89 0.88 1ai0L1 CYS 7 H 0.07 0.22 -0.28 -0.55 8.50 7.96 1ai0L1 CYS 7 HA 0.08 0.06 0.45 -0.75 4.58 4.42 1ai0L1 CYS 7 HB2 0.04 0.13 0.20 -0.04 2.97 3.30 1ai0L1 CYS 7 HB3 0.06 -0.00 0.26 -0.04 2.97 3.24 1ai0L1 GLY 8 H 0.03 0.45 -0.29 -0.55 8.43 8.08 1ai0L1 GLY 8 HA2 0.09 0.09 0.57 -0.51 4.01 4.25 1ai0L1 GLY 8 HA3 0.13 0.08 0.29 -0.51 4.01 4.00 1ai0L1 SER 9 H -0.08 0.22 -0.39 -0.55 8.46 7.66 1ai0L1 SER 9 HA -0.17 0.04 0.49 -0.75 4.49 4.10 1ai0L1 SER 9 HB2 -0.17 -0.03 0.11 -0.04 3.95 3.82 1ai0L1 SER 9 HB3 -0.23 0.10 0.18 -0.04 3.93 3.93 1ai0L1 HIS 10 H 0.04 0.27 -0.52 -0.55 8.41 7.66 1ai0L1 HIS 10 HA -0.05 0.09 0.57 -0.75 4.63 4.48 1ai0L1 HIS 10 HB2 -0.03 0.12 0.13 -0.04 3.26 3.44 1ai0L1 HIS 10 HB3 -0.04 -0.01 -0.02 -0.04 3.20 3.09 1ai0L1 HIS 10 HD2 -0.02 0.07 -0.07 -0.04 6.97 6.91 1ai0L1 HIS 10 HE1 -0.01 -0.01 -0.01 -0.04 7.75 7.68 1ai0L1 LEU 11 H -0.02 0.22 -0.35 -0.55 8.37 7.67 1ai0L1 LEU 11 HA -0.05 0.12 0.53 -0.75 4.35 4.19 1ai0L1 LEU 11 HB2 -0.10 0.04 0.06 -0.04 1.64 1.61 1ai0L1 LEU 11 HB3 -0.05 0.01 0.00 -0.04 1.64 1.56 1ai0L1 LEU 11 HG 0.02 0.23 0.24 -0.04 1.64 2.09 1ai0L1 LEU 11 HD13 0.07 -0.02 -0.00 -0.04 0.93 0.93 1ai0L1 LEU 11 HD23 0.01 -0.00 -0.11 -0.04 0.89 0.75 1ai0L1 VAL 12 H -0.22 0.42 -0.08 -0.55 8.24 7.82 1ai0L1 VAL 12 HA -0.29 0.00 0.31 -0.75 4.13 3.39 1ai0L1 VAL 12 HB -0.09 -0.01 0.00 -0.04 2.12 1.98 1ai0L1 VAL 12 HG13 -0.48 0.07 0.06 -0.04 0.97 0.57 1ai0L1 VAL 12 HG23 -0.13 -0.04 -0.01 -0.04 0.95 0.73 1ai0L1 GLU 13 H -0.08 0.22 -0.60 -0.55 8.60 7.59 1ai0L1 GLU 13 HA 0.24 0.05 0.47 -0.75 4.29 4.30 1ai0L1 GLU 13 HB2 -0.04 0.12 0.05 -0.04 2.09 2.18 1ai0L1 GLU 13 HB3 0.01 -0.02 0.02 -0.04 1.99 1.96 1ai0L1 GLU 13 HG2 0.05 -0.05 -0.01 -0.04 2.34 2.29 1ai0L1 GLU 13 HG3 -0.07 0.20 0.07 -0.04 2.34 2.49 1ai0L1 ALA 14 H -0.12 0.28 -0.23 -0.55 8.40 7.79 1ai0L1 ALA 14 HA -0.23 0.08 0.60 -0.75 4.34 4.04 1ai0L1 ALA 14 HB3 -0.09 -0.00 0.15 -0.04 1.41 1.42 1ai0L1 LEU 15 H -0.30 0.21 -0.86 -0.55 8.37 6.87 1ai0L1 LEU 15 HA -0.26 0.18 0.91 -0.75 4.35 4.43 1ai0L1 LEU 15 HB2 -0.35 0.15 -0.06 -0.04 1.64 1.33 1ai0L1 LEU 15 HB3 -0.80 -0.03 -0.08 -0.04 1.64 0.68 1ai0L1 LEU 15 HG -0.19 0.05 -0.13 -0.04 1.64 1.34 1ai0L1 LEU 15 HD13 -0.18 -0.02 -0.15 -0.04 0.93 0.53 1ai0L1 LEU 15 HD23 -0.24 -0.01 -0.02 -0.04 0.89 0.58 1ai0L1 TYR 16 H -0.29 0.43 0.13 -0.55 8.29 8.01 1ai0L1 TYR 16 HA -0.18 0.07 0.48 -0.75 4.56 4.18 1ai0L1 TYR 16 HB2 0.15 0.05 0.13 -0.04 3.06 3.35 1ai0L1 TYR 16 HB3 -0.04 0.01 0.15 -0.04 2.98 3.05 1ai0L1 TYR 16 HD2 -0.04 0.12 -0.06 -0.04 7.15 7.13 1ai0L1 TYR 16 HE2 -0.03 -0.06 0.01 -0.04 6.85 6.73 1ai0L1 LEU 17 H -0.77 0.13 -0.42 -0.55 8.37 6.76 1ai0L1 LEU 17 HA -0.25 0.10 0.44 -0.75 4.35 3.88 1ai0L1 LEU 17 HB2 -0.50 0.05 0.05 -0.04 1.64 1.20 1ai0L1 LEU 17 HB3 -0.24 -0.00 -0.06 -0.04 1.64 1.30 1ai0L1 LEU 17 HG -1.11 -0.03 -0.01 -0.04 1.64 0.44 1ai0L1 LEU 17 HD13 -0.21 0.03 0.01 -0.04 0.93 0.71 1ai0L1 LEU 17 HD23 -0.05 -0.00 0.02 -0.04 0.89 0.82 1ai0L1 VAL 18 H -0.21 0.15 -0.61 -0.55 8.24 7.02 1ai0L1 VAL 18 HA -0.07 0.08 0.48 -0.75 4.13 3.87 1ai0L1 VAL 18 HB -0.10 0.08 0.11 -0.04 2.12 2.17 1ai0L1 VAL 18 HG13 -0.04 -0.02 -0.06 -0.04 0.97 0.81 1ai0L1 VAL 18 HG23 -0.11 0.04 -0.02 -0.04 0.95 0.81 1ai0L1 CYS 19 H -0.04 0.21 -0.11 -0.55 8.50 8.02 1ai0L1 CYS 19 HA 0.03 0.03 0.46 -0.75 4.58 4.35 1ai0L1 CYS 19 HB2 0.13 0.02 0.04 -0.04 2.97 3.12 1ai0L1 CYS 19 HB3 0.10 -0.09 -0.12 -0.04 2.97 2.83 1ai0L1 GLY 20 H 0.11 0.21 -0.01 -0.55 8.43 8.20 1ai0L1 GLY 20 HA2 0.12 0.08 0.32 -0.51 4.01 4.02 1ai0L1 GLY 20 HA3 0.06 0.09 0.75 -0.51 4.01 4.40 1ai0L1 GLU 21 H 0.05 0.20 0.13 -0.55 8.60 8.43 1ai0L1 GLU 21 HA 0.05 0.04 0.40 -0.75 4.29 4.03 1ai0L1 GLU 21 HB2 0.04 -0.01 0.13 -0.04 2.09 2.21 1ai0L1 GLU 21 HB3 0.03 -0.02 -0.01 -0.04 1.99 1.96 1ai0L1 GLU 21 HG2 0.03 0.01 0.05 -0.04 2.34 2.40 1ai0L1 GLU 21 HG3 0.03 0.01 0.08 -0.04 2.34 2.42 1ai0L1 ARG 22 H 0.07 0.04 -0.38 -0.55 8.46 7.64 1ai0L1 ARG 22 HA 0.06 0.00 0.38 -0.75 4.34 4.03 1ai0L1 ARG 22 HB2 0.08 -0.03 -0.04 -0.04 1.90 1.87 1ai0L1 ARG 22 HB3 0.10 0.11 0.01 -0.04 1.80 1.98 1ai0L1 ARG 22 HG2 0.05 -0.01 0.03 -0.04 1.67 1.70 1ai0L1 ARG 22 HG3 0.05 -0.05 -0.02 -0.04 1.67 1.61 1ai0L1 ARG 22 HD2 0.04 0.05 0.01 -0.04 3.22 3.28 1ai0L1 ARG 22 HD3 0.05 0.01 0.01 -0.04 3.22 3.25 1ai0L1 GLY 23 H 0.08 0.02 0.13 -0.55 8.43 8.12 1ai0L1 GLY 23 HA2 0.13 0.25 0.79 -0.51 4.01 4.67 1ai0L1 GLY 23 HA3 0.01 -0.02 0.34 -0.51 4.01 3.84 1ai0L1 PHE 24 H -0.36 0.24 0.20 -0.55 8.34 7.86 1ai0L1 PHE 24 HA 0.19 0.12 0.59 -0.75 4.62 4.76 1ai0L1 PHE 24 HB2 0.03 -0.02 0.04 -0.04 3.15 3.16 1ai0L1 PHE 24 HB3 0.07 0.12 -0.25 -0.04 3.06 2.96 1ai0L1 PHE 24 HD2 0.04 0.05 -0.36 -0.04 7.28 6.97 1ai0L1 PHE 24 HE2 0.04 0.01 -0.06 -0.04 7.38 7.33 1ai0L1 PHE 24 HZ 0.02 0.01 -0.01 -0.04 7.32 7.29 1ai0L1 PHE 25 H 0.37 0.21 0.14 -0.55 8.34 8.51 1ai0L1 PHE 25 HA 0.01 0.18 0.96 -0.75 4.62 5.02 1ai0L1 PHE 25 HB2 0.04 0.03 -0.01 -0.04 3.15 3.16 1ai0L1 PHE 25 HB3 0.03 0.01 -0.10 -0.04 3.06 2.96 1ai0L1 PHE 25 HD2 0.07 -0.02 -0.07 -0.04 7.28 7.21 1ai0L1 PHE 25 HE2 0.04 0.02 0.00 -0.04 7.38 7.40 1ai0L1 PHE 25 HZ 0.04 0.02 0.01 -0.04 7.32 7.35 1ai0L1 TYR 26 H 0.21 0.22 0.10 -0.55 8.29 8.27 1ai0L1 TYR 26 HA -0.15 0.17 0.94 -0.75 4.56 4.76 1ai0L1 TYR 26 HB2 0.20 0.00 -0.09 -0.04 3.06 3.14 1ai0L1 TYR 26 HB3 0.08 0.01 0.14 -0.04 2.98 3.16 1ai0L1 TYR 26 HD2 -0.02 0.03 -0.03 -0.04 7.15 7.09 1ai0L1 TYR 26 HE2 -0.03 -0.00 -0.03 -0.04 6.85 6.75 1ai0L1 THR 27 H -0.38 0.20 -0.01 -0.55 8.28 7.54 1ai0L1 THR 27 HA -0.09 0.23 0.86 -0.75 4.39 4.64 1ai0L1 THR 27 HB 0.01 -0.02 0.10 -0.04 4.32 4.37 1ai0L1 THR 27 HG23 0.10 0.03 -0.06 -0.04 1.22 1.24 1ai0L1 PRO 28 HA -0.25 0.11 0.48 -0.51 4.44 4.27 1ai0L1 PRO 28 HB2 -0.01 -0.00 0.16 -0.04 2.28 2.39 1ai0L1 PRO 28 HB3 -0.17 0.01 0.07 -0.04 2.02 1.88 1ai0L1 PRO 28 HG2 0.03 0.03 0.08 -0.04 2.03 2.13 1ai0L1 PRO 28 HG3 0.15 0.03 0.01 -0.04 2.03 2.18 1ai0L1 PRO 28 HD2 -0.08 0.14 0.07 -0.04 3.68 3.77 1ai0L1 PRO 28 HD3 -0.44 0.12 -0.37 -0.04 3.65 2.92 1ai0L1 LYS 29 H -0.07 0.47 0.22 -0.55 8.42 8.48 1ai0L1 LYS 29 HA -0.00 0.14 0.84 -0.75 4.32 4.55 1ai0L1 LYS 29 HB2 -0.01 -0.02 -0.24 -0.04 1.87 1.56 1ai0L1 LYS 29 HB3 -0.00 0.05 -0.09 -0.04 1.79 1.71 1ai0L1 LYS 29 HG2 0.01 -0.15 0.08 -0.04 1.46 1.35 1ai0L1 LYS 29 HG3 0.01 0.05 0.04 -0.04 1.46 1.52 1ai0L1 LYS 29 HD2 0.01 0.01 -0.06 -0.04 1.69 1.60 1ai0L1 LYS 29 HD3 0.01 0.02 -0.04 -0.04 1.68 1.63 1ai0L1 LYS 29 HE2 0.01 -0.02 -0.00 -0.04 2.99 2.94 1ai0L1 LYS 29 HE3 0.01 0.01 -0.01 -0.04 2.99 2.96 1ai0L1 THR 30 H 0.01 0.10 0.04 -0.55 8.28 7.88 1ai0L1 THR 30 HA 0.00 0.22 0.56 -0.75 4.39 4.42 1ai0L1 THR 30 HB 0.01 -0.00 0.01 -0.04 4.32 4.30 1ai0L1 THR 30 HG23 0.01 0.01 0.04 -0.04 1.22 1.23