============================================================================= 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. PHE 2 1.000 6.620 -2.888 -1.023 -99.200 -91.000 HIS 14 0.900 9.647 -2.210 -4.129 -99.200 -91.000 TYR 24 0.840 -1.045 0.691 -11.858 -99.200 -91.000 TRP 31 1.040 -3.107 7.147 -8.064 -99.200 -91.000 TRP6 31 1.020 -5.329 7.894 -8.203 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2b68A9 GLY 1 HA2 -0.07 -0.11 0.18 -0.51 4.01 3.51 2b68A9 GLY 1 HA3 -0.03 0.10 0.28 -0.51 4.01 3.85 2b68A9 PHE 2 H 0.02 -0.02 0.10 -0.55 8.34 7.89 2b68A9 PHE 2 HA -0.14 0.13 0.35 -0.75 4.62 4.21 2b68A9 PHE 2 HB2 -0.15 -0.11 -0.28 -0.04 3.15 2.57 2b68A9 PHE 2 HB3 -0.38 -0.04 0.16 -0.04 3.06 2.75 2b68A9 PHE 2 HD2 -0.27 -0.11 -0.03 -0.04 7.28 6.84 2b68A9 PHE 2 HE2 -0.01 -0.06 0.02 -0.04 7.38 7.29 2b68A9 PHE 2 HZ 0.03 -0.05 0.02 -0.04 7.32 7.28 2b68A9 GLY 3 H 0.01 0.27 0.07 -0.55 8.43 8.23 2b68A9 GLY 3 HA2 0.03 0.06 0.28 -0.51 4.01 3.87 2b68A9 GLY 3 HA3 0.06 0.10 0.71 -0.51 4.01 4.37 2b68A9 CYS 4 H 0.07 -0.01 -0.08 -0.55 8.50 7.94 2b68A9 CYS 4 HA 0.07 -0.07 0.52 -0.75 4.58 4.35 2b68A9 CYS 4 HB2 0.11 -0.04 -0.15 -0.04 2.97 2.85 2b68A9 CYS 4 HB3 0.13 0.24 -0.29 -0.04 2.97 3.01 2b68A9 PRO 5 HA 0.11 -0.01 0.46 -0.51 4.44 4.49 2b68A9 PRO 5 HB2 0.05 -0.05 0.05 -0.04 2.28 2.29 2b68A9 PRO 5 HB3 0.12 0.27 0.22 -0.04 2.02 2.58 2b68A9 PRO 5 HG2 0.04 -0.02 0.09 -0.04 2.03 2.10 2b68A9 PRO 5 HG3 0.06 0.06 0.12 -0.04 2.03 2.23 2b68A9 PRO 5 HD2 0.03 0.05 0.26 -0.04 3.68 3.98 2b68A9 PRO 5 HD3 0.05 0.12 0.38 -0.04 3.65 4.16 2b68A9 GLY 6 H 0.04 0.07 0.09 -0.55 8.43 8.08 2b68A9 GLY 6 HA2 0.00 0.02 0.40 -0.51 4.01 3.92 2b68A9 GLY 6 HA3 0.02 0.31 0.80 -0.51 4.01 4.63 2b68A9 ASN 7 H 0.06 0.28 -0.04 -0.55 8.53 8.28 2b68A9 ASN 7 HA 0.02 0.10 0.50 -0.75 4.76 4.63 2b68A9 ASN 7 HB2 0.04 -0.28 0.03 -0.04 2.88 2.63 2b68A9 ASN 7 HB3 0.02 0.24 0.18 -0.04 2.79 3.18 2b68A9 ASN 7 HD21 0.02 0.02 -0.05 -0.04 7.03 6.98 2b68A9 ASN 7 HD22 0.02 0.08 -0.06 -0.04 7.74 7.74 2b68A9 GLN 8 H 0.08 0.27 0.16 -0.55 8.47 8.43 2b68A9 GLN 8 HA 0.15 0.19 0.61 -0.75 4.36 4.55 2b68A9 GLN 8 HB2 0.16 0.11 0.10 -0.04 2.15 2.49 2b68A9 GLN 8 HB3 0.25 -0.05 0.22 -0.04 2.02 2.39 2b68A9 GLN 8 HG2 0.50 -0.17 0.11 -0.04 2.40 2.80 2b68A9 GLN 8 HG3 0.25 -0.04 -0.06 -0.04 2.39 2.50 2b68A9 GLN 8 HE21 -0.04 -0.05 0.02 -0.04 6.97 6.85 2b68A9 GLN 8 HE22 -0.19 0.08 0.03 -0.04 7.69 7.57 2b68A9 LEU 9 H 0.06 0.09 -0.20 -0.55 8.37 7.77 2b68A9 LEU 9 HA 0.06 0.18 0.60 -0.75 4.35 4.43 2b68A9 LEU 9 HB2 0.04 0.09 0.09 -0.04 1.64 1.81 2b68A9 LEU 9 HB3 0.04 0.01 0.08 -0.04 1.64 1.73 2b68A9 LEU 9 HG 0.04 -0.01 -0.15 -0.04 1.64 1.48 2b68A9 LEU 9 HD13 0.03 0.03 -0.07 -0.04 0.93 0.88 2b68A9 LEU 9 HD23 0.03 0.00 0.04 -0.04 0.89 0.91 2b68A9 LYS 10 H 0.06 0.15 -0.33 -0.55 8.42 7.74 2b68A9 LYS 10 HA 0.06 0.11 0.45 -0.75 4.32 4.18 2b68A9 LYS 10 HB2 0.05 -0.01 0.04 -0.04 1.87 1.91 2b68A9 LYS 10 HB3 0.06 0.13 -0.00 -0.04 1.79 1.93 2b68A9 LYS 10 HG2 0.05 -0.01 0.07 -0.04 1.46 1.53 2b68A9 LYS 10 HG3 0.04 -0.01 -0.00 -0.04 1.46 1.45 2b68A9 LYS 10 HD2 0.04 0.04 0.03 -0.04 1.69 1.77 2b68A9 LYS 10 HD3 0.06 0.09 0.01 -0.04 1.68 1.79 2b68A9 LYS 10 HE2 0.05 0.03 -0.03 -0.04 2.99 2.99 2b68A9 LYS 10 HE3 0.04 -0.03 -0.01 -0.04 2.99 2.96 2b68A9 CYS 11 H 0.07 0.05 -0.51 -0.55 8.50 7.56 2b68A9 CYS 11 HA 0.05 0.24 0.40 -0.75 4.58 4.52 2b68A9 CYS 11 HB2 0.07 0.04 -0.06 -0.04 2.97 2.98 2b68A9 CYS 11 HB3 0.02 0.09 -0.05 -0.04 2.97 2.99 2b68A9 ASN 12 H 0.06 0.18 -0.42 -0.55 8.53 7.80 2b68A9 ASN 12 HA 0.02 -0.14 0.46 -0.75 4.76 4.34 2b68A9 ASN 12 HB2 0.04 0.13 0.21 -0.04 2.88 3.22 2b68A9 ASN 12 HB3 0.03 0.11 0.11 -0.04 2.79 2.99 2b68A9 ASN 12 HD21 0.05 -0.01 0.07 -0.04 7.03 7.10 2b68A9 ASN 12 HD22 0.09 0.01 -0.02 -0.04 7.74 7.78 2b68A9 ASN 13 H 0.04 0.60 -0.02 -0.55 8.53 8.61 2b68A9 ASN 13 HA 0.01 0.08 0.35 -0.75 4.76 4.45 2b68A9 ASN 13 HB2 0.05 0.08 0.05 -0.04 2.88 3.02 2b68A9 ASN 13 HB3 0.03 -0.00 0.05 -0.04 2.79 2.82 2b68A9 ASN 13 HD21 0.03 -0.09 0.04 -0.04 7.03 6.97 2b68A9 ASN 13 HD22 0.02 -0.04 0.04 -0.04 7.74 7.72 2b68A9 HIS 14 H 0.11 0.41 -0.46 -0.55 8.41 7.93 2b68A9 HIS 14 HA -0.04 0.03 0.44 -0.75 4.63 4.30 2b68A9 HIS 14 HB2 -0.02 0.05 0.13 -0.04 3.26 3.39 2b68A9 HIS 14 HB3 -0.07 0.06 0.17 -0.04 3.20 3.31 2b68A9 HIS 14 HD2 -0.38 0.02 -0.18 -0.04 6.97 6.38 2b68A9 HIS 14 HE1 -0.19 -0.00 -0.01 -0.04 7.75 7.51 2b68A9 CYS 15 H 0.02 0.46 -0.30 -0.55 8.50 8.13 2b68A9 CYS 15 HA -0.15 0.01 0.32 -0.75 4.58 4.00 2b68A9 CYS 15 HB2 -0.03 0.10 0.04 -0.04 2.97 3.04 2b68A9 CYS 15 HB3 -0.06 -0.11 -0.11 -0.04 2.97 2.65 2b68A9 LYS 16 H -0.05 0.30 -0.65 -0.55 8.42 7.46 2b68A9 LYS 16 HA -0.05 0.18 0.62 -0.75 4.32 4.32 2b68A9 LYS 16 HB2 -0.02 0.07 0.08 -0.04 1.87 1.96 2b68A9 LYS 16 HB3 -0.02 0.02 0.18 -0.04 1.79 1.93 2b68A9 LYS 16 HG2 -0.03 -0.02 -0.18 -0.04 1.46 1.18 2b68A9 LYS 16 HG3 -0.02 -0.08 0.01 -0.04 1.46 1.33 2b68A9 LYS 16 HD2 -0.01 -0.07 0.07 -0.04 1.69 1.64 2b68A9 LYS 16 HD3 -0.03 0.08 -0.18 -0.04 1.68 1.50 2b68A9 LYS 16 HE2 -0.02 -0.00 -0.08 -0.04 2.99 2.85 2b68A9 LYS 16 HE3 -0.01 -0.04 -0.03 -0.04 2.99 2.87 2b68A9 SER 17 H -0.12 0.34 -0.08 -0.55 8.46 8.06 2b68A9 SER 17 HA -0.07 0.03 0.42 -0.75 4.49 4.11 2b68A9 SER 17 HB2 -0.06 -0.03 0.11 -0.04 3.95 3.93 2b68A9 SER 17 HB3 -0.21 0.08 0.18 -0.04 3.93 3.94 2b68A9 ILE 18 H -0.28 0.45 -0.20 -0.55 8.25 7.68 2b68A9 ILE 18 HA -0.16 0.04 0.49 -0.75 4.18 3.80 2b68A9 ILE 18 HB -0.17 -0.05 -0.02 -0.04 1.89 1.61 2b68A9 ILE 18 HG12 -0.22 0.04 0.11 -0.04 1.49 1.38 2b68A9 ILE 18 HG13 -0.14 0.05 -0.15 -0.04 1.21 0.93 2b68A9 ILE 18 HG23 -0.59 0.05 -0.01 -0.04 0.93 0.34 2b68A9 ILE 18 HD13 -0.19 -0.03 -0.10 -0.04 0.88 0.52 2b68A9 SER 19 H -0.12 0.43 -0.14 -0.55 8.46 8.08 2b68A9 SER 19 HA -0.06 0.09 0.26 -0.75 4.49 4.02 2b68A9 SER 19 HB2 -0.05 0.12 0.44 -0.04 3.95 4.43 2b68A9 SER 19 HB3 -0.06 -0.06 -0.22 -0.04 3.93 3.56 2b68A9 CYS 20 H -0.06 0.42 0.37 -0.55 8.50 8.68 2b68A9 CYS 20 HA -0.04 -0.10 0.70 -0.75 4.58 4.39 2b68A9 CYS 20 HB2 -0.07 0.09 -0.11 -0.04 2.97 2.84 2b68A9 CYS 20 HB3 -0.05 -0.04 -0.06 -0.04 2.97 2.78 2b68A9 ARG 21 H -0.02 1.08 0.41 -0.55 8.46 9.38 2b68A9 ARG 21 HA -0.01 0.09 0.70 -0.75 4.34 4.37 2b68A9 ARG 21 HB2 -0.00 0.25 0.26 -0.04 1.90 2.37 2b68A9 ARG 21 HB3 0.00 -0.05 -0.00 -0.04 1.80 1.71 2b68A9 ARG 21 HG2 -0.01 -0.09 -0.26 -0.04 1.67 1.27 2b68A9 ARG 21 HG3 -0.00 -0.09 -0.23 -0.04 1.67 1.31 2b68A9 ARG 21 HD2 -0.00 -0.02 -0.08 -0.04 3.22 3.08 2b68A9 ARG 21 HD3 0.00 0.00 -0.04 -0.04 3.22 3.15 2b68A9 ALA 22 H -0.01 0.73 0.36 -0.55 8.40 8.93 2b68A9 ALA 22 HA 0.00 0.02 0.45 -0.75 4.34 4.06 2b68A9 ALA 22 HB3 0.03 0.04 -0.05 -0.04 1.41 1.39 2b68A9 GLY 23 H 0.01 0.07 0.06 -0.55 8.43 8.02 2b68A9 GLY 23 HA2 -0.12 0.06 0.83 -0.51 4.01 4.27 2b68A9 GLY 23 HA3 -0.17 0.40 0.46 -0.51 4.01 4.19 2b68A9 TYR 24 H -0.31 0.57 0.19 -0.55 8.29 8.18 2b68A9 TYR 24 HA 0.08 0.13 0.42 -0.75 4.56 4.44 2b68A9 TYR 24 HB2 0.11 -0.13 0.14 -0.04 3.06 3.14 2b68A9 TYR 24 HB3 0.06 0.33 -0.00 -0.04 2.98 3.33 2b68A9 TYR 24 HD2 -0.02 0.04 -0.64 -0.04 7.15 6.49 2b68A9 TYR 24 HE2 -0.05 -0.02 -0.16 -0.04 6.85 6.58 2b68A9 CYS 25 H 0.43 0.20 0.12 -0.55 8.50 8.70 2b68A9 CYS 25 HA 0.15 0.41 0.91 -0.75 4.58 5.29 2b68A9 CYS 25 HB2 0.56 -0.05 0.06 -0.04 2.97 3.50 2b68A9 CYS 25 HB3 0.24 0.04 -0.25 -0.04 2.97 2.95 2b68A9 ASP 26 H 0.06 0.19 -0.06 -0.55 8.40 8.04 2b68A9 ASP 26 HA 0.03 0.10 0.30 -0.75 4.63 4.31 2b68A9 ASP 26 HB2 -0.03 -0.06 0.17 -0.04 2.71 2.74 2b68A9 ASP 26 HB3 -0.12 -0.08 0.11 -0.04 2.70 2.56 2b68A9 ALA 27 H -0.65 0.20 0.27 -0.55 8.40 7.67 2b68A9 ALA 27 HA -3.45 0.04 0.52 -0.75 4.34 0.71 2b68A9 ALA 27 HB3 -0.85 0.04 0.16 -0.04 1.41 0.71 2b68A9 ALA 28 H -0.40 -0.04 -0.57 -0.55 8.40 6.84 2b68A9 ALA 28 HA -0.22 0.25 0.74 -0.75 4.34 4.36 2b68A9 ALA 28 HB3 -0.13 0.02 0.04 -0.04 1.41 1.29 2b68A9 THR 29 H -0.30 0.43 -0.26 -0.55 8.28 7.60 2b68A9 THR 29 HA -0.05 0.29 0.83 -0.75 4.39 4.71 2b68A9 THR 29 HB -0.07 -0.08 -0.07 -0.04 4.32 4.07 2b68A9 THR 29 HG23 -0.03 0.07 -0.01 -0.04 1.22 1.21 2b68A9 LEU 30 H -0.18 0.10 -0.24 -0.55 8.37 7.51 2b68A9 LEU 30 HA 0.47 0.06 0.24 -0.75 4.35 4.37 2b68A9 LEU 30 HB2 0.12 0.20 0.32 -0.04 1.64 2.24 2b68A9 LEU 30 HB3 0.19 -0.01 0.12 -0.04 1.64 1.90 2b68A9 LEU 30 HG 0.05 -0.07 -0.83 -0.04 1.64 0.75 2b68A9 LEU 30 HD13 0.06 -0.00 -0.06 -0.04 0.93 0.89 2b68A9 LEU 30 HD23 0.12 0.00 -0.11 -0.04 0.89 0.86 2b68A9 TRP 31 H -0.27 0.27 -0.07 -0.55 7.97 7.36 2b68A9 TRP 31 HA 0.06 -0.13 -0.24 -0.75 4.62 3.56 2b68A9 TRP 31 HB2 0.02 0.16 -0.16 -0.04 3.23 3.22 2b68A9 TRP 31 HB3 0.04 -0.11 0.09 -0.04 3.23 3.21 2b68A9 TRP 31 HD1 0.05 -0.18 0.08 -0.04 7.22 7.13 2b68A9 TRP 31 HE1 -0.03 -0.02 0.07 -0.04 10.20 10.18 2b68A9 TRP 31 HE3 0.01 -0.13 -0.34 -0.04 7.59 7.09 2b68A9 TRP 31 HZ2 -0.04 0.00 0.06 -0.04 7.44 7.43 2b68A9 TRP 31 HZ3 -0.00 0.04 0.05 -0.04 7.13 7.17 2b68A9 TRP 31 HH2 -0.01 0.03 0.07 -0.04 7.19 7.23 2b68A9 LEU 32 H 0.06 -0.12 -0.28 -0.55 8.37 7.48 2b68A9 LEU 32 HA 0.10 0.25 0.74 -0.75 4.35 4.68 2b68A9 LEU 32 HB2 0.04 -0.05 -0.03 -0.04 1.64 1.56 2b68A9 LEU 32 HB3 0.04 0.02 -0.03 -0.04 1.64 1.63 2b68A9 LEU 32 HG 0.09 0.19 -0.12 -0.04 1.64 1.76 2b68A9 LEU 32 HD13 0.04 -0.02 0.01 -0.04 0.93 0.91 2b68A9 LEU 32 HD23 0.10 0.05 -0.22 -0.04 0.89 0.79 2b68A9 ARG 33 H 0.03 -0.19 0.05 -0.55 8.46 7.80 2b68A9 ARG 33 HA 0.04 0.31 0.58 -0.75 4.34 4.52 2b68A9 ARG 33 HB2 0.01 -0.09 0.13 -0.04 1.90 1.90 2b68A9 ARG 33 HB3 0.01 -0.06 0.00 -0.04 1.80 1.72 2b68A9 ARG 33 HG2 0.02 0.13 0.00 -0.04 1.67 1.78 2b68A9 ARG 33 HG3 0.01 0.02 0.01 -0.04 1.67 1.66 2b68A9 ARG 33 HD2 0.02 0.05 -0.01 -0.04 3.22 3.24 2b68A9 ARG 33 HD3 0.02 -0.08 -0.06 -0.04 3.22 3.06 2b68A9 CYS 34 H 0.06 0.24 -0.00 -0.55 8.50 8.25 2b68A9 CYS 34 HA 0.04 0.25 0.94 -0.75 4.58 5.05 2b68A9 CYS 34 HB2 0.20 0.03 -0.08 -0.04 2.97 3.08 2b68A9 CYS 34 HB3 0.04 0.08 0.05 -0.04 2.97 3.10 2b68A9 THR 35 H -0.16 0.26 0.12 -0.55 8.28 7.96 2b68A9 THR 35 HA -0.13 0.17 0.61 -0.75 4.39 4.28 2b68A9 THR 35 HB -0.34 -0.13 0.00 -0.04 4.32 3.81 2b68A9 THR 35 HG23 -1.01 -0.01 -0.27 -0.04 1.22 -0.11 2b68A9 CYS 36 H -0.16 0.23 0.13 -0.55 8.50 8.15 2b68A9 CYS 36 HA -0.14 0.08 0.85 -0.75 4.58 4.62 2b68A9 CYS 36 HB2 -0.08 -0.01 0.06 -0.04 2.97 2.90 2b68A9 CYS 36 HB3 -0.07 0.07 -0.11 -0.04 2.97 2.82 2b68A9 THR 37 H -0.09 0.40 0.10 -0.55 8.28 8.15 2b68A9 THR 37 HA -0.04 0.11 0.97 -0.75 4.39 4.68 2b68A9 THR 37 HB 0.04 -0.04 0.09 -0.04 4.32 4.37 2b68A9 THR 37 HG23 -0.06 -0.05 -0.23 -0.04 1.22 0.83 2b68A9 ASP 38 H -0.00 0.09 0.14 -0.55 8.40 8.08 2b68A9 ASP 38 HA -0.00 0.02 0.46 -0.75 4.63 4.36 2b68A9 ASP 38 HB2 0.01 0.21 0.01 -0.04 2.71 2.90 2b68A9 ASP 38 HB3 0.00 0.02 0.04 -0.04 2.70 2.72 2b68A9 CYS 39 H -0.01 0.29 0.22 -0.55 8.50 8.45 2b68A9 CYS 39 HA -0.02 0.04 0.74 -0.75 4.58 4.59 2b68A9 CYS 39 HB2 -0.02 -0.04 -0.04 -0.04 2.97 2.83 2b68A9 CYS 39 HB3 -0.03 0.29 0.09 -0.04 2.97 3.28 2b68A9 ASN 40 H -0.02 0.23 -0.09 -0.55 8.53 8.10 2b68A9 ASN 40 HA -0.01 0.12 0.45 -0.75 4.76 4.56 2b68A9 ASN 40 HB2 -0.02 0.04 0.10 -0.04 2.88 2.96 2b68A9 ASN 40 HB3 -0.01 -0.00 0.14 -0.04 2.79 2.87 2b68A9 ASN 40 HD21 -0.02 0.05 -0.03 -0.04 7.03 7.00 2b68A9 ASN 40 HD22 -0.01 0.00 -0.04 -0.04 7.74 7.65 2b68A9 GLY 41 H -0.01 0.56 0.05 -0.55 8.43 8.49 2b68A9 GLY 41 HA2 -0.01 0.10 0.80 -0.51 4.01 4.39 2b68A9 GLY 41 HA3 -0.01 -0.02 0.27 -0.51 4.01 3.74 2b68A9 LYS 42 H -0.01 0.15 0.06 -0.55 8.42 8.06 2b68A9 LYS 42 HA -0.01 -0.01 0.36 -0.75 4.32 3.90 2b68A9 LYS 42 HB2 -0.01 -0.01 -0.06 -0.04 1.87 1.76 2b68A9 LYS 42 HB3 -0.01 0.26 -0.07 -0.04 1.79 1.93 2b68A9 LYS 42 HG2 -0.00 -0.04 -0.12 -0.04 1.46 1.25 2b68A9 LYS 42 HG3 -0.00 -0.12 0.10 -0.04 1.46 1.39 2b68A9 LYS 42 HD2 -0.00 0.01 -0.02 -0.04 1.69 1.64 2b68A9 LYS 42 HD3 -0.00 0.01 -0.02 -0.04 1.68 1.63 2b68A9 LYS 42 HE2 -0.00 -0.03 0.02 -0.04 2.99 2.93 2b68A9 LYS 42 HE3 -0.00 0.01 0.01 -0.04 2.99 2.96 2b68A9 LYS 43 H -0.00 0.12 0.03 -0.55 8.42 8.01 2b68A9 LYS 43 HA -0.00 0.18 0.33 -0.75 4.32 4.07 2b68A9 LYS 43 HB2 -0.00 -0.02 0.07 -0.04 1.87 1.88 2b68A9 LYS 43 HB3 -0.00 0.02 0.07 -0.04 1.79 1.83 2b68A9 LYS 43 HG2 -0.00 0.02 0.02 -0.04 1.46 1.46 2b68A9 LYS 43 HG3 -0.00 0.02 -0.04 -0.04 1.46 1.39 2b68A9 LYS 43 HD2 -0.00 -0.01 0.01 -0.04 1.69 1.65 2b68A9 LYS 43 HD3 -0.00 0.01 -0.00 -0.04 1.68 1.64 2b68A9 LYS 43 HE2 -0.00 0.02 -0.02 -0.04 2.99 2.95 2b68A9 LYS 43 HE3 -0.00 -0.02 -0.01 -0.04 2.99 2.91