============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. TYR 4 0.840 5.826 6.645 9.076 -99.200 -91.000 HIS 9 0.900 -2.516 1.812 6.725 -99.200 -91.000 TYR 15 0.840 -6.127 7.852 -5.405 -99.200 -91.000 PHE 23 1.000 -5.949 13.817 -0.197 -99.200 -91.000 PHE 24 1.000 -5.480 22.116 0.177 -99.200 -91.000 TYR 25 0.840 -2.226 13.946 6.352 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1qj0B1 VAL 2 HA 0.02 0.01 0.19 -0.75 4.13 3.59 1qj0B1 VAL 2 HB 0.02 -0.33 0.19 -0.04 2.12 1.96 1qj0B1 VAL 2 HG13 0.01 0.01 0.01 -0.04 0.97 0.96 1qj0B1 VAL 2 HG23 0.01 0.02 0.03 -0.04 0.95 0.97 1qj0B1 ASN 3 H 0.03 0.15 0.03 -0.55 8.53 8.19 1qj0B1 ASN 3 HA 0.06 0.29 1.11 -0.75 4.76 5.46 1qj0B1 ASN 3 HB2 0.04 0.08 0.03 -0.04 2.88 2.99 1qj0B1 ASN 3 HB3 0.04 -0.03 0.25 -0.04 2.79 3.01 1qj0B1 ASN 3 HD21 0.11 0.03 0.02 -0.04 7.03 7.15 1qj0B1 ASN 3 HD22 0.06 0.06 0.03 -0.04 7.74 7.85 1qj0B1 GLN 4 H 0.07 0.33 0.06 -0.55 8.47 8.38 1qj0B1 GLN 4 HA 0.07 0.07 0.20 -0.75 4.36 3.94 1qj0B1 GLN 4 HB2 0.09 -0.00 0.07 -0.04 2.15 2.26 1qj0B1 GLN 4 HB3 0.11 0.02 -0.11 -0.04 2.02 1.99 1qj0B1 GLN 4 HG2 0.06 0.01 -0.01 -0.04 2.40 2.42 1qj0B1 GLN 4 HG3 0.05 0.07 -0.05 -0.04 2.39 2.42 1qj0B1 GLN 4 HE21 0.04 0.03 0.00 -0.04 6.97 7.00 1qj0B1 GLN 4 HE22 0.06 -0.08 0.02 -0.04 7.69 7.65 1qj0B1 TYR 5 H 0.21 0.11 -0.09 -0.55 8.29 7.97 1qj0B1 TYR 5 HA 0.05 0.11 0.63 -0.75 4.56 4.61 1qj0B1 TYR 5 HB2 0.04 0.06 0.10 -0.04 3.06 3.21 1qj0B1 TYR 5 HB3 0.03 -0.03 0.10 -0.04 2.98 3.04 1qj0B1 TYR 5 HD2 0.03 -0.02 -0.02 -0.04 7.15 7.09 1qj0B1 TYR 5 HE2 0.01 0.02 -0.04 -0.04 6.85 6.80 1qj0B1 LEU 6 H 0.06 0.13 -0.15 -0.55 8.37 7.86 1qj0B1 LEU 6 HA -0.28 0.08 0.46 -0.75 4.35 3.85 1qj0B1 LEU 6 HB2 0.03 0.06 0.15 -0.04 1.64 1.84 1qj0B1 LEU 6 HB3 0.03 0.03 0.05 -0.04 1.64 1.71 1qj0B1 LEU 6 HG 0.14 -0.08 0.05 -0.04 1.64 1.72 1qj0B1 LEU 6 HD13 0.06 0.01 0.02 -0.04 0.93 0.98 1qj0B1 LEU 6 HD23 0.03 0.01 -0.01 -0.04 0.89 0.88 1qj0B1 CYS 7 H 0.02 0.48 0.01 -0.55 8.50 8.46 1qj0B1 CYS 7 HA 0.04 0.03 0.43 -0.75 4.58 4.32 1qj0B1 CYS 7 HB2 0.01 -0.01 0.08 -0.04 2.97 3.02 1qj0B1 CYS 7 HB3 0.04 0.05 0.12 -0.04 2.97 3.14 1qj0B1 GLY 8 H 0.01 0.64 -0.19 -0.55 8.43 8.35 1qj0B1 GLY 8 HA2 0.01 -0.03 0.29 -0.51 4.01 3.77 1qj0B1 GLY 8 HA3 0.02 0.10 0.30 -0.51 4.01 3.92 1qj0B1 SER 9 H -0.17 0.37 -0.19 -0.55 8.46 7.93 1qj0B1 SER 9 HA -0.19 0.02 0.52 -0.75 4.49 4.09 1qj0B1 SER 9 HB2 -0.32 0.00 0.14 -0.04 3.95 3.73 1qj0B1 SER 9 HB3 -0.25 0.24 0.17 -0.04 3.93 4.05 1qj0B1 HIS 10 H 0.04 0.38 -0.12 -0.55 8.41 8.17 1qj0B1 HIS 10 HA -0.07 0.05 0.67 -0.75 4.63 4.53 1qj0B1 HIS 10 HB2 -0.06 0.13 0.20 -0.04 3.26 3.50 1qj0B1 HIS 10 HB3 -0.05 -0.04 0.06 -0.04 3.20 3.13 1qj0B1 HIS 10 HD2 -0.04 -0.01 0.02 -0.04 6.97 6.89 1qj0B1 HIS 10 HE1 -0.05 -0.04 -0.02 -0.04 7.75 7.60 1qj0B1 LEU 11 H -0.00 0.51 0.00 -0.55 8.37 8.33 1qj0B1 LEU 11 HA -0.04 -0.01 0.40 -0.75 4.35 3.95 1qj0B1 LEU 11 HB2 -0.10 0.11 0.19 -0.04 1.64 1.80 1qj0B1 LEU 11 HB3 -0.03 -0.03 0.02 -0.04 1.64 1.56 1qj0B1 LEU 11 HG 0.02 0.31 0.06 -0.04 1.64 1.99 1qj0B1 LEU 11 HD13 0.08 -0.02 -0.07 -0.04 0.93 0.88 1qj0B1 LEU 11 HD23 0.00 -0.02 -0.01 -0.04 0.89 0.82 1qj0B1 VAL 12 H -0.22 0.62 -0.06 -0.55 8.24 8.03 1qj0B1 VAL 12 HA -0.30 -0.01 0.42 -0.75 4.13 3.48 1qj0B1 VAL 12 HB -0.22 0.11 0.10 -0.04 2.12 2.08 1qj0B1 VAL 12 HG13 0.04 -0.01 -0.17 -0.04 0.97 0.80 1qj0B1 VAL 12 HG23 -0.59 -0.00 0.01 -0.04 0.95 0.33 1qj0B1 GLU 13 H -0.11 0.38 -0.15 -0.55 8.60 8.17 1qj0B1 GLU 13 HA -0.02 0.04 0.81 -0.75 4.29 4.37 1qj0B1 GLU 13 HB2 -0.05 0.08 0.11 -0.04 2.09 2.19 1qj0B1 GLU 13 HB3 -0.02 -0.06 -0.02 -0.04 1.99 1.85 1qj0B1 GLU 13 HG2 -0.11 -0.05 0.08 -0.04 2.34 2.23 1qj0B1 GLU 13 HG3 -0.13 0.17 0.15 -0.04 2.34 2.49 1qj0B1 ALA 14 H -0.05 0.71 -0.01 -0.55 8.40 8.51 1qj0B1 ALA 14 HA -0.01 0.02 0.52 -0.75 4.34 4.11 1qj0B1 ALA 14 HB3 -0.03 -0.01 0.15 -0.04 1.41 1.47 1qj0B1 LEU 15 H -0.23 0.75 0.09 -0.55 8.37 8.44 1qj0B1 LEU 15 HA -0.21 -0.02 0.31 -0.75 4.35 3.69 1qj0B1 LEU 15 HB2 -0.92 0.10 0.10 -0.04 1.64 0.88 1qj0B1 LEU 15 HB3 -1.25 -0.03 -0.07 -0.04 1.64 0.25 1qj0B1 LEU 15 HG -0.22 0.05 0.00 -0.04 1.64 1.43 1qj0B1 LEU 15 HD13 -0.24 -0.01 -0.08 -0.04 0.93 0.56 1qj0B1 LEU 15 HD23 -0.12 -0.01 -0.04 -0.04 0.89 0.67 1qj0B1 TYR 16 H -0.05 0.44 -0.32 -0.55 8.29 7.81 1qj0B1 TYR 16 HA 0.14 0.03 0.48 -0.75 4.56 4.45 1qj0B1 TYR 16 HB2 0.14 -0.03 0.13 -0.04 3.06 3.26 1qj0B1 TYR 16 HB3 -0.02 0.17 0.20 -0.04 2.98 3.30 1qj0B1 TYR 16 HD2 0.05 0.04 -0.07 -0.04 7.15 7.14 1qj0B1 TYR 16 HE2 0.02 -0.02 -0.03 -0.04 6.85 6.77 1qj0B1 LEU 17 H 0.02 0.34 -0.32 -0.55 8.37 7.87 1qj0B1 LEU 17 HA -0.27 0.06 0.58 -0.75 4.35 3.97 1qj0B1 LEU 17 HB2 -0.00 0.12 0.20 -0.04 1.64 1.91 1qj0B1 LEU 17 HB3 -0.02 -0.05 -0.02 -0.04 1.64 1.51 1qj0B1 LEU 17 HG 0.22 0.13 0.03 -0.04 1.64 1.98 1qj0B1 LEU 17 HD13 0.05 -0.02 -0.02 -0.04 0.93 0.90 1qj0B1 LEU 17 HD23 0.09 -0.01 -0.01 -0.04 0.89 0.92 1qj0B1 VAL 18 H -0.07 0.42 0.07 -0.55 8.24 8.10 1qj0B1 VAL 18 HA -0.05 0.08 0.54 -0.75 4.13 3.94 1qj0B1 VAL 18 HB -0.03 -0.04 0.09 -0.04 2.12 2.10 1qj0B1 VAL 18 HG13 -0.04 0.11 0.09 -0.04 0.97 1.09 1qj0B1 VAL 18 HG23 -0.05 -0.02 -0.07 -0.04 0.95 0.77 1qj0B1 CYS 19 H -0.07 0.71 -0.04 -0.55 8.50 8.54 1qj0B1 CYS 19 HA 0.01 0.04 0.39 -0.75 4.58 4.26 1qj0B1 CYS 19 HB2 0.17 0.03 -0.10 -0.04 2.97 3.04 1qj0B1 CYS 19 HB3 0.13 0.04 -0.07 -0.04 2.97 3.03 1qj0B1 GLY 20 H -0.16 0.30 -0.46 -0.55 8.43 7.57 1qj0B1 GLY 20 HA2 -0.22 0.10 0.34 -0.51 4.01 3.72 1qj0B1 GLY 20 HA3 -0.09 -0.07 0.30 -0.51 4.01 3.64 1qj0B1 GLU 21 H -0.02 0.10 0.21 -0.55 8.60 8.34 1qj0B1 GLU 21 HA -0.00 -0.03 -0.06 -0.75 4.29 3.45 1qj0B1 GLU 21 HB2 0.00 -0.01 0.23 -0.04 2.09 2.27 1qj0B1 GLU 21 HB3 0.01 0.02 0.26 -0.04 1.99 2.24 1qj0B1 GLU 21 HG2 0.01 -0.01 0.05 -0.04 2.34 2.34 1qj0B1 GLU 21 HG3 0.01 0.01 -0.02 -0.04 2.34 2.30 1qj0B1 ARG 22 H 0.02 0.35 -0.07 -0.55 8.46 8.21 1qj0B1 ARG 22 HA 0.04 -0.07 -0.04 -0.75 4.34 3.51 1qj0B1 ARG 22 HB2 0.06 0.18 0.12 -0.04 1.90 2.21 1qj0B1 ARG 22 HB3 0.06 -0.06 0.08 -0.04 1.80 1.84 1qj0B1 ARG 22 HG2 0.02 -0.08 0.05 -0.04 1.67 1.63 1qj0B1 ARG 22 HG3 0.02 -0.08 0.15 -0.04 1.67 1.71 1qj0B1 ARG 22 HD2 0.01 -0.08 0.04 -0.04 3.22 3.15 1qj0B1 ARG 22 HD3 0.02 0.12 0.07 -0.04 3.22 3.38 1qj0B1 GLY 23 H 0.09 0.41 -0.33 -0.55 8.43 8.05 1qj0B1 GLY 23 HA2 0.19 -0.00 0.25 -0.51 4.01 3.93 1qj0B1 GLY 23 HA3 0.01 -0.02 0.40 -0.51 4.01 3.89 1qj0B1 PHE 24 H -0.53 0.19 0.17 -0.55 8.34 7.62 1qj0B1 PHE 24 HA 0.20 0.16 0.58 -0.75 4.62 4.81 1qj0B1 PHE 24 HB2 0.14 0.00 0.08 -0.04 3.15 3.32 1qj0B1 PHE 24 HB3 0.09 0.10 -0.20 -0.04 3.06 3.01 1qj0B1 PHE 24 HD2 0.10 0.06 -0.40 -0.04 7.28 7.00 1qj0B1 PHE 24 HE2 0.07 -0.01 -0.13 -0.04 7.38 7.27 1qj0B1 PHE 24 HZ 0.03 0.02 -0.05 -0.04 7.32 7.28 1qj0B1 PHE 25 H 0.51 0.17 0.13 -0.55 8.34 8.59 1qj0B1 PHE 25 HA -0.02 0.21 0.90 -0.75 4.62 4.95 1qj0B1 PHE 25 HB2 0.07 -0.02 0.08 -0.04 3.15 3.25 1qj0B1 PHE 25 HB3 0.04 -0.00 -0.09 -0.04 3.06 2.98 1qj0B1 PHE 25 HD2 0.01 -0.06 -0.20 -0.04 7.28 6.99 1qj0B1 PHE 25 HE2 -0.01 0.02 -0.06 -0.04 7.38 7.29 1qj0B1 PHE 25 HZ -0.01 -0.01 -0.03 -0.04 7.32 7.23 1qj0B1 TYR 26 H 0.15 0.23 0.03 -0.55 8.29 8.14 1qj0B1 TYR 26 HA 0.21 0.26 1.24 -0.75 4.56 5.52 1qj0B1 TYR 26 HB2 0.38 0.03 -0.16 -0.04 3.06 3.26 1qj0B1 TYR 26 HB3 0.14 -0.02 0.10 -0.04 2.98 3.16 1qj0B1 TYR 26 HD2 0.10 0.03 -0.02 -0.04 7.15 7.22 1qj0B1 TYR 26 HE2 0.05 -0.01 -0.06 -0.04 6.85 6.79 1qj0B1 THR 27 H -0.21 0.27 -0.02 -0.55 8.28 7.77 1qj0B1 THR 27 HA -0.20 0.23 0.74 -0.75 4.39 4.41 1qj0B1 THR 27 HB -0.06 -0.07 -0.02 -0.04 4.32 4.13 1qj0B1 THR 27 HG23 0.06 0.01 -0.12 -0.04 1.22 1.12 1qj0B1 PRO 28 HA -0.20 0.12 0.40 -0.51 4.44 4.25 1qj0B1 PRO 28 HB2 -0.02 0.02 0.01 -0.04 2.28 2.26 1qj0B1 PRO 28 HB3 -0.01 0.01 0.07 -0.04 2.02 2.05 1qj0B1 PRO 28 HG2 -0.04 0.05 0.04 -0.04 2.03 2.04 1qj0B1 PRO 28 HG3 0.01 0.05 0.02 -0.04 2.03 2.07 1qj0B1 PRO 28 HD2 -0.15 0.13 0.14 -0.04 3.68 3.76 1qj0B1 PRO 28 HD3 -0.53 0.17 -0.14 -0.04 3.65 3.11 1qj0B1 LYS 29 H -0.07 0.04 -0.36 -0.55 8.42 7.47 1qj0B1 LYS 29 HA -0.02 0.00 0.03 -0.75 4.32 3.57 1qj0B1 LYS 29 HB2 -0.02 -0.01 0.04 -0.04 1.87 1.85 1qj0B1 LYS 29 HB3 -0.03 -0.01 -0.07 -0.04 1.79 1.64 1qj0B1 LYS 29 HG2 -0.02 0.15 0.17 -0.04 1.46 1.72 1qj0B1 LYS 29 HG3 -0.01 -0.05 0.00 -0.04 1.46 1.36 1qj0B1 LYS 29 HD2 -0.02 -0.06 -0.08 -0.04 1.69 1.48 1qj0B1 LYS 29 HD3 -0.06 0.12 -0.48 -0.04 1.68 1.21 1qj0B1 LYS 29 HE2 -0.01 -0.02 0.01 -0.04 2.99 2.93 1qj0B1 LYS 29 HE3 -0.01 -0.08 -0.02 -0.04 2.99 2.85