============================================================================= 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 9.048 -0.960 -0.718 -99.200 -91.000 HIS 14 0.900 9.306 -2.493 -4.608 -99.200 -91.000 TYR 24 0.840 -1.399 0.048 -11.862 -99.200 -91.000 TRP 31 1.040 -3.133 6.857 -8.200 -99.200 -91.000 TRP6 31 1.020 -5.258 7.786 -8.576 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2b68A10 GLY 1 HA2 0.05 -0.26 -0.07 -0.51 4.01 3.22 2b68A10 GLY 1 HA3 0.03 0.38 0.19 -0.51 4.01 4.10 2b68A10 PHE 2 H 0.14 -0.01 0.04 -0.55 8.34 7.95 2b68A10 PHE 2 HA -0.09 0.14 0.42 -0.75 4.62 4.34 2b68A10 PHE 2 HB2 -0.27 -0.04 0.11 -0.04 3.15 2.90 2b68A10 PHE 2 HB3 -0.15 -0.05 -0.10 -0.04 3.06 2.72 2b68A10 PHE 2 HD2 -0.20 -0.00 -0.06 -0.04 7.28 6.98 2b68A10 PHE 2 HE2 -0.02 -0.00 -0.02 -0.04 7.38 7.29 2b68A10 PHE 2 HZ 0.03 0.00 -0.02 -0.04 7.32 7.29 2b68A10 GLY 3 H 0.11 -0.20 -0.11 -0.55 8.43 7.69 2b68A10 GLY 3 HA2 0.06 0.26 0.80 -0.51 4.01 4.61 2b68A10 GLY 3 HA3 0.09 -0.17 0.18 -0.51 4.01 3.60 2b68A10 CYS 4 H 0.08 -0.23 -0.10 -0.55 8.50 7.70 2b68A10 CYS 4 HA 0.07 -0.14 -0.05 -0.75 4.58 3.71 2b68A10 CYS 4 HB2 0.10 -0.01 -0.15 -0.04 2.97 2.87 2b68A10 CYS 4 HB3 0.13 0.27 -0.20 -0.04 2.97 3.12 2b68A10 PRO 5 HA 0.11 -0.03 0.42 -0.51 4.44 4.43 2b68A10 PRO 5 HB2 0.06 -0.07 0.06 -0.04 2.28 2.30 2b68A10 PRO 5 HB3 0.12 0.39 0.26 -0.04 2.02 2.75 2b68A10 PRO 5 HG2 0.04 -0.02 0.09 -0.04 2.03 2.09 2b68A10 PRO 5 HG3 0.06 0.01 0.11 -0.04 2.03 2.17 2b68A10 PRO 5 HD2 0.03 0.08 0.22 -0.04 3.68 3.97 2b68A10 PRO 5 HD3 0.04 0.12 0.32 -0.04 3.65 4.08 2b68A10 GLY 6 H 0.05 0.07 0.15 -0.55 8.43 8.15 2b68A10 GLY 6 HA2 -0.01 -0.05 0.35 -0.51 4.01 3.78 2b68A10 GLY 6 HA3 0.01 0.19 0.55 -0.51 4.01 4.25 2b68A10 ASN 7 H 0.05 -0.03 -0.14 -0.55 8.53 7.86 2b68A10 ASN 7 HA 0.03 0.02 0.32 -0.75 4.76 4.38 2b68A10 ASN 7 HB2 0.04 0.60 -0.71 -0.04 2.88 2.77 2b68A10 ASN 7 HB3 0.06 -0.30 -0.28 -0.04 2.79 2.23 2b68A10 ASN 7 HD21 0.04 0.25 0.04 -0.04 7.03 7.31 2b68A10 ASN 7 HD22 0.04 -0.03 0.03 -0.04 7.74 7.74 2b68A10 GLN 8 H 0.04 0.23 0.16 -0.55 8.47 8.36 2b68A10 GLN 8 HA 0.12 0.18 0.77 -0.75 4.36 4.69 2b68A10 GLN 8 HB2 0.14 0.03 0.12 -0.04 2.15 2.40 2b68A10 GLN 8 HB3 0.07 0.08 0.12 -0.04 2.02 2.25 2b68A10 GLN 8 HG2 0.14 0.06 0.01 -0.04 2.40 2.58 2b68A10 GLN 8 HG3 0.25 -0.25 0.20 -0.04 2.39 2.55 2b68A10 GLN 8 HE21 0.13 0.05 0.01 -0.04 6.97 7.11 2b68A10 GLN 8 HE22 0.11 0.05 0.01 -0.04 7.69 7.82 2b68A10 LEU 9 H 0.05 0.11 0.05 -0.55 8.37 8.03 2b68A10 LEU 9 HA 0.05 0.17 0.55 -0.75 4.35 4.36 2b68A10 LEU 9 HB2 0.03 0.09 0.10 -0.04 1.64 1.82 2b68A10 LEU 9 HB3 0.03 0.02 0.11 -0.04 1.64 1.76 2b68A10 LEU 9 HG 0.03 0.01 -0.22 -0.04 1.64 1.43 2b68A10 LEU 9 HD13 0.02 0.03 -0.05 -0.04 0.93 0.89 2b68A10 LEU 9 HD23 0.02 -0.00 0.03 -0.04 0.89 0.90 2b68A10 LYS 10 H 0.06 0.06 -0.47 -0.55 8.42 7.52 2b68A10 LYS 10 HA 0.05 0.15 0.40 -0.75 4.32 4.16 2b68A10 LYS 10 HB2 0.07 -0.01 -0.05 -0.04 1.87 1.84 2b68A10 LYS 10 HB3 0.09 0.06 -0.13 -0.04 1.79 1.77 2b68A10 LYS 10 HG2 0.06 0.00 -0.02 -0.04 1.46 1.46 2b68A10 LYS 10 HG3 0.05 -0.01 -0.03 -0.04 1.46 1.43 2b68A10 LYS 10 HD2 0.07 0.10 -0.02 -0.04 1.69 1.81 2b68A10 LYS 10 HD3 0.13 0.02 -0.09 -0.04 1.68 1.69 2b68A10 LYS 10 HE2 0.08 0.05 -0.03 -0.04 2.99 3.06 2b68A10 LYS 10 HE3 0.06 -0.04 -0.03 -0.04 2.99 2.94 2b68A10 CYS 11 H 0.07 0.15 -0.58 -0.55 8.50 7.59 2b68A10 CYS 11 HA 0.04 0.13 0.41 -0.75 4.58 4.41 2b68A10 CYS 11 HB2 0.08 0.18 -0.04 -0.04 2.97 3.15 2b68A10 CYS 11 HB3 0.04 0.08 -0.06 -0.04 2.97 2.98 2b68A10 ASN 12 H 0.05 0.22 -0.32 -0.55 8.53 7.94 2b68A10 ASN 12 HA 0.03 -0.17 0.53 -0.75 4.76 4.40 2b68A10 ASN 12 HB2 0.05 0.05 0.18 -0.04 2.88 3.12 2b68A10 ASN 12 HB3 0.04 0.11 0.23 -0.04 2.79 3.12 2b68A10 ASN 12 HD21 0.03 -0.06 0.05 -0.04 7.03 7.01 2b68A10 ASN 12 HD22 0.02 0.07 0.02 -0.04 7.74 7.80 2b68A10 ASN 13 H 0.03 0.62 -0.01 -0.55 8.53 8.63 2b68A10 ASN 13 HA -0.00 0.09 0.33 -0.75 4.76 4.42 2b68A10 ASN 13 HB2 0.03 0.04 0.01 -0.04 2.88 2.92 2b68A10 ASN 13 HB3 0.01 0.02 0.04 -0.04 2.79 2.82 2b68A10 ASN 13 HD21 0.02 -0.06 0.02 -0.04 7.03 6.97 2b68A10 ASN 13 HD22 0.01 -0.02 -0.01 -0.04 7.74 7.68 2b68A10 HIS 14 H 0.06 0.24 -0.68 -0.55 8.41 7.49 2b68A10 HIS 14 HA -0.17 0.10 0.48 -0.75 4.63 4.29 2b68A10 HIS 14 HB2 -0.33 0.03 0.07 -0.04 3.26 3.00 2b68A10 HIS 14 HB3 -0.18 0.01 0.19 -0.04 3.20 3.18 2b68A10 HIS 14 HD2 -0.18 0.02 -0.09 -0.04 6.97 6.67 2b68A10 HIS 14 HE1 -0.42 0.02 -0.05 -0.04 7.75 7.25 2b68A10 CYS 15 H -0.01 0.59 -0.08 -0.55 8.50 8.45 2b68A10 CYS 15 HA -0.27 0.04 0.31 -0.75 4.58 3.91 2b68A10 CYS 15 HB2 -0.03 0.04 0.01 -0.04 2.97 2.95 2b68A10 CYS 15 HB3 -0.06 -0.07 0.01 -0.04 2.97 2.81 2b68A10 LYS 16 H -0.08 0.24 -0.89 -0.55 8.42 7.14 2b68A10 LYS 16 HA -0.06 0.02 0.49 -0.75 4.32 4.02 2b68A10 LYS 16 HB2 -0.03 0.02 -0.04 -0.04 1.87 1.78 2b68A10 LYS 16 HB3 -0.03 0.06 0.08 -0.04 1.79 1.86 2b68A10 LYS 16 HG2 -0.03 -0.00 -0.24 -0.04 1.46 1.14 2b68A10 LYS 16 HG3 -0.02 -0.07 -0.05 -0.04 1.46 1.28 2b68A10 LYS 16 HD2 -0.02 -0.13 0.12 -0.04 1.69 1.62 2b68A10 LYS 16 HD3 -0.04 0.13 -0.21 -0.04 1.68 1.52 2b68A10 LYS 16 HE2 -0.01 -0.05 -0.02 -0.04 2.99 2.87 2b68A10 LYS 16 HE3 -0.02 -0.00 -0.09 -0.04 2.99 2.84 2b68A10 SER 17 H -0.13 0.30 -0.17 -0.55 8.46 7.92 2b68A10 SER 17 HA -0.07 0.04 0.43 -0.75 4.49 4.14 2b68A10 SER 17 HB2 -0.08 0.10 0.20 -0.04 3.95 4.13 2b68A10 SER 17 HB3 -0.17 0.02 0.10 -0.04 3.93 3.84 2b68A10 ILE 18 H -0.25 0.33 -0.27 -0.55 8.25 7.50 2b68A10 ILE 18 HA -0.13 0.08 0.55 -0.75 4.18 3.93 2b68A10 ILE 18 HB -0.15 -0.03 -0.03 -0.04 1.89 1.64 2b68A10 ILE 18 HG12 -0.26 0.01 0.07 -0.04 1.49 1.27 2b68A10 ILE 18 HG13 -0.14 0.07 -0.15 -0.04 1.21 0.94 2b68A10 ILE 18 HG23 -0.47 0.05 -0.05 -0.04 0.93 0.41 2b68A10 ILE 18 HD13 -0.27 -0.03 -0.09 -0.04 0.88 0.44 2b68A10 SER 19 H -0.12 0.35 -0.13 -0.55 8.46 8.01 2b68A10 SER 19 HA -0.05 0.10 0.27 -0.75 4.49 4.05 2b68A10 SER 19 HB2 -0.05 -0.05 -0.20 -0.04 3.95 3.60 2b68A10 SER 19 HB3 -0.04 -0.12 0.20 -0.04 3.93 3.93 2b68A10 CYS 20 H -0.06 0.30 0.29 -0.55 8.50 8.48 2b68A10 CYS 20 HA -0.03 -0.02 0.85 -0.75 4.58 4.63 2b68A10 CYS 20 HB2 -0.07 0.07 -0.05 -0.04 2.97 2.88 2b68A10 CYS 20 HB3 -0.04 -0.14 0.02 -0.04 2.97 2.78 2b68A10 ARG 21 H -0.01 0.52 0.26 -0.55 8.46 8.67 2b68A10 ARG 21 HA -0.01 0.20 0.99 -0.75 4.34 4.77 2b68A10 ARG 21 HB2 0.00 -0.09 -0.26 -0.04 1.90 1.51 2b68A10 ARG 21 HB3 0.01 0.16 -0.05 -0.04 1.80 1.88 2b68A10 ARG 21 HG2 0.01 -0.08 -0.09 -0.04 1.67 1.47 2b68A10 ARG 21 HG3 0.02 0.06 -0.35 -0.04 1.67 1.36 2b68A10 ARG 21 HD2 0.01 0.01 -0.02 -0.04 3.22 3.18 2b68A10 ARG 21 HD3 0.00 0.01 -0.00 -0.04 3.22 3.19 2b68A10 ALA 22 H 0.01 0.66 0.35 -0.55 8.40 8.87 2b68A10 ALA 22 HA 0.02 -0.03 0.51 -0.75 4.34 4.09 2b68A10 ALA 22 HB3 0.04 0.00 -0.04 -0.04 1.41 1.37 2b68A10 GLY 23 H 0.04 0.06 0.09 -0.55 8.43 8.07 2b68A10 GLY 23 HA2 -0.04 -0.03 0.91 -0.51 4.01 4.34 2b68A10 GLY 23 HA3 -0.04 0.34 0.51 -0.51 4.01 4.31 2b68A10 TYR 24 H -0.28 0.49 0.14 -0.55 8.29 8.09 2b68A10 TYR 24 HA 0.10 0.06 0.53 -0.75 4.56 4.49 2b68A10 TYR 24 HB2 0.12 0.01 0.01 -0.04 3.06 3.16 2b68A10 TYR 24 HB3 0.07 0.21 -0.34 -0.04 2.98 2.87 2b68A10 TYR 24 HD2 -0.00 0.06 -0.67 -0.04 7.15 6.49 2b68A10 TYR 24 HE2 -0.04 -0.03 -0.11 -0.04 6.85 6.63 2b68A10 CYS 25 H 0.37 0.14 0.14 -0.55 8.50 8.60 2b68A10 CYS 25 HA 0.09 0.16 0.52 -0.75 4.58 4.60 2b68A10 CYS 25 HB2 0.53 -0.07 0.05 -0.04 2.97 3.44 2b68A10 CYS 25 HB3 0.20 0.05 -0.18 -0.04 2.97 3.00 2b68A10 ASP 26 H -0.00 0.14 0.07 -0.55 8.40 8.06 2b68A10 ASP 26 HA 0.05 0.11 0.32 -0.75 4.63 4.36 2b68A10 ASP 26 HB2 -0.05 0.06 0.18 -0.04 2.71 2.86 2b68A10 ASP 26 HB3 -0.14 -0.11 0.17 -0.04 2.70 2.58 2b68A10 ALA 27 H -0.47 0.20 0.21 -0.55 8.40 7.79 2b68A10 ALA 27 HA -3.75 0.09 0.55 -0.75 4.34 0.48 2b68A10 ALA 27 HB3 -0.44 0.03 0.14 -0.04 1.41 1.10 2b68A10 ALA 28 H -0.41 -0.03 -0.58 -0.55 8.40 6.82 2b68A10 ALA 28 HA -0.25 0.28 0.85 -0.75 4.34 4.46 2b68A10 ALA 28 HB3 -0.14 0.02 0.05 -0.04 1.41 1.31 2b68A10 THR 29 H -0.38 0.25 -0.26 -0.55 8.28 7.34 2b68A10 THR 29 HA -0.07 0.28 0.76 -0.75 4.39 4.61 2b68A10 THR 29 HB -0.10 -0.11 -0.11 -0.04 4.32 3.95 2b68A10 THR 29 HG23 -0.04 -0.01 0.00 -0.04 1.22 1.13 2b68A10 LEU 30 H -0.19 0.11 -0.13 -0.55 8.37 7.61 2b68A10 LEU 30 HA 0.41 0.05 0.25 -0.75 4.35 4.31 2b68A10 LEU 30 HB2 0.11 0.22 0.26 -0.04 1.64 2.18 2b68A10 LEU 30 HB3 0.17 -0.01 0.13 -0.04 1.64 1.90 2b68A10 LEU 30 HG 0.04 -0.10 -0.82 -0.04 1.64 0.71 2b68A10 LEU 30 HD13 0.05 0.01 -0.07 -0.04 0.93 0.88 2b68A10 LEU 30 HD23 0.10 -0.00 -0.09 -0.04 0.89 0.86 2b68A10 TRP 31 H -0.22 0.22 -0.11 -0.55 7.97 7.31 2b68A10 TRP 31 HA 0.06 -0.05 -0.08 -0.75 4.62 3.79 2b68A10 TRP 31 HB2 0.03 0.21 -0.08 -0.04 3.23 3.34 2b68A10 TRP 31 HB3 0.04 -0.14 0.12 -0.04 3.23 3.21 2b68A10 TRP 31 HD1 0.07 -0.18 0.06 -0.04 7.22 7.12 2b68A10 TRP 31 HE1 0.01 -0.03 0.05 -0.04 10.20 10.19 2b68A10 TRP 31 HE3 0.02 -0.08 -0.38 -0.04 7.59 7.11 2b68A10 TRP 31 HZ2 -0.02 -0.00 0.07 -0.04 7.44 7.45 2b68A10 TRP 31 HZ3 0.01 0.02 0.03 -0.04 7.13 7.15 2b68A10 TRP 31 HH2 -0.01 0.03 0.08 -0.04 7.19 7.25 2b68A10 LEU 32 H 0.05 -0.14 -0.06 -0.55 8.37 7.66 2b68A10 LEU 32 HA 0.09 0.26 0.81 -0.75 4.35 4.76 2b68A10 LEU 32 HB2 0.03 -0.06 0.01 -0.04 1.64 1.58 2b68A10 LEU 32 HB3 0.03 0.04 -0.06 -0.04 1.64 1.61 2b68A10 LEU 32 HG 0.05 0.06 -0.05 -0.04 1.64 1.66 2b68A10 LEU 32 HD13 0.04 0.00 -0.00 -0.04 0.93 0.93 2b68A10 LEU 32 HD23 0.12 -0.06 -0.59 -0.04 0.89 0.32 2b68A10 ARG 33 H 0.01 -0.18 0.13 -0.55 8.46 7.87 2b68A10 ARG 33 HA 0.02 0.45 0.57 -0.75 4.34 4.62 2b68A10 ARG 33 HB2 -0.02 -0.09 0.16 -0.04 1.90 1.91 2b68A10 ARG 33 HB3 -0.02 -0.08 0.05 -0.04 1.80 1.71 2b68A10 ARG 33 HG2 -0.01 0.00 0.03 -0.04 1.67 1.65 2b68A10 ARG 33 HG3 0.00 0.21 0.07 -0.04 1.67 1.91 2b68A10 ARG 33 HD2 -0.00 0.09 -0.03 -0.04 3.22 3.23 2b68A10 ARG 33 HD3 -0.01 -0.10 0.03 -0.04 3.22 3.10 2b68A10 CYS 34 H -0.00 0.28 0.04 -0.55 8.50 8.27 2b68A10 CYS 34 HA 0.01 0.06 0.74 -0.75 4.58 4.64 2b68A10 CYS 34 HB2 0.04 0.11 0.11 -0.04 2.97 3.19 2b68A10 CYS 34 HB3 0.00 0.07 0.14 -0.04 2.97 3.14 2b68A10 THR 35 H -0.18 0.39 0.12 -0.55 8.28 8.06 2b68A10 THR 35 HA -0.14 0.17 0.66 -0.75 4.39 4.33 2b68A10 THR 35 HB -0.39 -0.07 0.16 -0.04 4.32 3.99 2b68A10 THR 35 HG23 -1.12 -0.01 -0.17 -0.04 1.22 -0.12 2b68A10 CYS 36 H -0.14 0.25 0.19 -0.55 8.50 8.25 2b68A10 CYS 36 HA -0.09 0.07 0.99 -0.75 4.58 4.80 2b68A10 CYS 36 HB2 -0.05 0.00 0.10 -0.04 2.97 2.99 2b68A10 CYS 36 HB3 -0.04 0.06 -0.05 -0.04 2.97 2.90 2b68A10 THR 37 H -0.03 0.43 0.20 -0.55 8.28 8.33 2b68A10 THR 37 HA -0.00 0.11 0.98 -0.75 4.39 4.73 2b68A10 THR 37 HB 0.10 -0.02 0.04 -0.04 4.32 4.41 2b68A10 THR 37 HG23 0.09 0.01 -0.13 -0.04 1.22 1.14 2b68A10 ASP 38 H 0.02 0.09 0.13 -0.55 8.40 8.09 2b68A10 ASP 38 HA 0.01 0.01 0.43 -0.75 4.63 4.33 2b68A10 ASP 38 HB2 0.02 0.21 -0.01 -0.04 2.71 2.89 2b68A10 ASP 38 HB3 0.01 0.03 0.01 -0.04 2.70 2.71 2b68A10 CYS 39 H -0.00 0.29 0.18 -0.55 8.50 8.43 2b68A10 CYS 39 HA -0.01 0.06 0.38 -0.75 4.58 4.25 2b68A10 CYS 39 HB2 -0.01 -0.07 -0.10 -0.04 2.97 2.75 2b68A10 CYS 39 HB3 -0.02 0.26 0.12 -0.04 2.97 3.29 2b68A10 ASN 40 H -0.02 0.32 -0.13 -0.55 8.53 8.16 2b68A10 ASN 40 HA -0.01 0.15 0.89 -0.75 4.76 5.04 2b68A10 ASN 40 HB2 -0.01 0.07 0.08 -0.04 2.88 2.98 2b68A10 ASN 40 HB3 -0.01 0.04 0.15 -0.04 2.79 2.93 2b68A10 ASN 40 HD21 -0.01 0.09 -0.07 -0.04 7.03 7.01 2b68A10 ASN 40 HD22 -0.00 -0.02 -0.07 -0.04 7.74 7.61 2b68A10 GLY 41 H -0.01 0.09 -0.25 -0.55 8.43 7.72 2b68A10 GLY 41 HA2 -0.01 0.19 0.72 -0.51 4.01 4.40 2b68A10 GLY 41 HA3 -0.01 0.05 0.26 -0.51 4.01 3.80 2b68A10 LYS 42 H -0.01 0.24 0.07 -0.55 8.42 8.17 2b68A10 LYS 42 HA -0.00 0.06 0.47 -0.75 4.32 4.09 2b68A10 LYS 42 HB2 -0.00 0.26 -0.06 -0.04 1.87 2.03 2b68A10 LYS 42 HB3 -0.01 -0.01 -0.08 -0.04 1.79 1.65 2b68A10 LYS 42 HG2 -0.00 -0.13 0.06 -0.04 1.46 1.35 2b68A10 LYS 42 HG3 -0.00 0.05 0.03 -0.04 1.46 1.50 2b68A10 LYS 42 HD2 -0.00 0.03 -0.08 -0.04 1.69 1.60 2b68A10 LYS 42 HD3 -0.00 -0.11 -0.29 -0.04 1.68 1.23 2b68A10 LYS 42 HE2 -0.00 0.01 -0.02 -0.04 2.99 2.94 2b68A10 LYS 42 HE3 -0.00 0.02 -0.04 -0.04 2.99 2.93 2b68A10 LYS 43 H -0.00 0.19 0.05 -0.55 8.42 8.10 2b68A10 LYS 43 HA -0.00 0.08 0.21 -0.75 4.32 3.85 2b68A10 LYS 43 HB2 -0.00 0.01 0.12 -0.04 1.87 1.96 2b68A10 LYS 43 HB3 0.00 0.04 0.08 -0.04 1.79 1.87 2b68A10 LYS 43 HG2 0.00 -0.01 0.03 -0.04 1.46 1.44 2b68A10 LYS 43 HG3 0.00 0.02 0.04 -0.04 1.46 1.49 2b68A10 LYS 43 HD2 0.00 0.01 0.06 -0.04 1.69 1.73 2b68A10 LYS 43 HD3 0.00 -0.01 0.04 -0.04 1.68 1.67 2b68A10 LYS 43 HE2 0.00 0.00 0.02 -0.04 2.99 2.98 2b68A10 LYS 43 HE3 0.00 0.01 0.03 -0.04 2.99 2.99