============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. PHE 15 1.000 -11.309 -10.966 -2.727 -99.200 -91.000 HIS 18 0.900 -6.600 -7.371 -7.021 -99.200 -91.000 PHE 23 1.000 -6.670 3.614 0.061 -99.200 -91.000 TYR 37 0.840 13.197 24.976 -13.224 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kb8A28 LYS 1 HA 0.08 -0.15 0.15 -0.75 4.32 3.64 2kb8A28 LYS 1 HB2 0.07 0.01 0.02 -0.04 1.87 1.92 2kb8A28 LYS 1 HB3 0.04 0.03 -0.01 -0.04 1.79 1.82 2kb8A28 LYS 1 HG2 0.03 0.06 -0.13 -0.04 1.46 1.38 2kb8A28 LYS 1 HG3 0.04 -0.17 -0.11 -0.04 1.46 1.17 2kb8A28 LYS 1 HD2 0.06 0.03 -0.02 -0.04 1.69 1.71 2kb8A28 LYS 1 HD3 0.03 0.03 -0.05 -0.04 1.68 1.66 2kb8A28 LYS 1 HE2 0.04 -0.12 -0.06 -0.04 2.99 2.81 2kb8A28 LYS 1 HE3 0.09 0.00 -0.02 -0.04 2.99 3.02 2kb8A28 CYS 2 H 0.03 -0.03 -0.07 -0.55 8.50 7.88 2kb8A28 CYS 2 HA 0.02 0.30 0.85 -0.75 4.58 5.00 2kb8A28 CYS 2 HB2 0.01 -0.13 0.11 -0.04 2.97 2.92 2kb8A28 CYS 2 HB3 0.01 0.19 -0.05 -0.04 2.97 3.08 2kb8A28 ASN 3 H 0.01 -0.04 0.12 -0.55 8.53 8.07 2kb8A28 ASN 3 HA 0.01 0.09 0.33 -0.75 4.76 4.44 2kb8A28 ASN 3 HB2 0.01 0.32 0.35 -0.04 2.88 3.52 2kb8A28 ASN 3 HB3 0.01 -0.09 -0.36 -0.04 2.79 2.30 2kb8A28 ASN 3 HD21 0.00 -0.03 -0.16 -0.04 7.03 6.80 2kb8A28 ASN 3 HD22 0.00 0.01 -0.08 -0.04 7.74 7.63 2kb8A28 THR 4 H 0.00 0.08 0.15 -0.55 8.28 7.97 2kb8A28 THR 4 HA -0.00 0.20 0.58 -0.75 4.39 4.41 2kb8A28 THR 4 HB -0.01 -0.27 0.29 -0.04 4.32 4.29 2kb8A28 THR 4 HG23 -0.00 0.07 0.08 -0.04 1.22 1.32 2kb8A28 ALA 5 H -0.00 0.38 0.32 -0.55 8.40 8.55 2kb8A28 ALA 5 HA -0.00 0.03 0.34 -0.75 4.34 3.95 2kb8A28 ALA 5 HB3 -0.00 0.05 0.13 -0.04 1.41 1.55 2kb8A28 THR 6 H -0.01 -0.06 -0.88 -0.55 8.28 6.78 2kb8A28 THR 6 HA -0.02 0.14 0.52 -0.75 4.39 4.28 2kb8A28 THR 6 HB -0.01 0.02 0.04 -0.04 4.32 4.33 2kb8A28 THR 6 HG23 -0.01 -0.01 -0.01 -0.04 1.22 1.14 2kb8A28 CYS 7 H -0.01 0.23 0.12 -0.55 8.50 8.29 2kb8A28 CYS 7 HA -0.03 0.17 0.53 -0.75 4.58 4.50 2kb8A28 CYS 7 HB2 -0.01 0.10 0.07 -0.04 2.97 3.09 2kb8A28 CYS 7 HB3 -0.01 -0.01 0.16 -0.04 2.97 3.06 2kb8A28 ALA 8 H -0.01 0.70 -0.09 -0.55 8.40 8.46 2kb8A28 ALA 8 HA 0.00 0.05 0.36 -0.75 4.34 4.00 2kb8A28 ALA 8 HB3 0.01 0.00 -0.06 -0.04 1.41 1.31 2kb8A28 THR 9 H -0.02 0.38 -0.10 -0.55 8.28 8.00 2kb8A28 THR 9 HA -0.03 0.02 0.36 -0.75 4.39 3.99 2kb8A28 THR 9 HB -0.03 0.08 0.06 -0.04 4.32 4.40 2kb8A28 THR 9 HG23 -0.02 -0.00 0.02 -0.04 1.22 1.17 2kb8A28 GLN 10 H -0.05 0.21 -0.71 -0.55 8.47 7.37 2kb8A28 GLN 10 HA -0.10 0.01 0.39 -0.75 4.36 3.91 2kb8A28 GLN 10 HB2 -0.05 0.13 0.21 -0.04 2.15 2.40 2kb8A28 GLN 10 HB3 -0.06 -0.04 0.27 -0.04 2.02 2.14 2kb8A28 GLN 10 HG2 -0.10 -0.03 0.08 -0.04 2.40 2.31 2kb8A28 GLN 10 HG3 -0.06 -0.03 0.06 -0.04 2.39 2.32 2kb8A28 GLN 10 HE21 -0.03 -0.03 -0.02 -0.04 6.97 6.86 2kb8A28 GLN 10 HE22 -0.04 0.00 -0.00 -0.04 7.69 7.61 2kb8A28 ARG 11 H -0.11 0.40 -0.46 -0.55 8.46 7.75 2kb8A28 ARG 11 HA -0.32 0.08 0.70 -0.75 4.34 4.05 2kb8A28 ARG 11 HB2 -0.05 0.04 0.10 -0.04 1.90 1.94 2kb8A28 ARG 11 HB3 -0.04 -0.03 0.30 -0.04 1.80 1.99 2kb8A28 ARG 11 HG2 0.19 0.05 -0.01 -0.04 1.67 1.86 2kb8A28 ARG 11 HG3 -0.10 -0.09 -0.05 -0.04 1.67 1.40 2kb8A28 ARG 11 HD2 0.01 -0.06 -0.03 -0.04 3.22 3.10 2kb8A28 ARG 11 HD3 0.14 0.15 -0.01 -0.04 3.22 3.46 2kb8A28 LEU 12 H -0.12 1.03 0.25 -0.55 8.37 8.98 2kb8A28 LEU 12 HA 0.04 0.01 0.38 -0.75 4.35 4.03 2kb8A28 LEU 12 HB2 -0.04 0.06 0.16 -0.04 1.64 1.78 2kb8A28 LEU 12 HB3 0.00 -0.00 0.00 -0.04 1.64 1.60 2kb8A28 LEU 12 HG 0.14 0.01 0.03 -0.04 1.64 1.78 2kb8A28 LEU 12 HD13 0.13 -0.03 -0.02 -0.04 0.93 0.96 2kb8A28 LEU 12 HD23 0.04 -0.02 -0.09 -0.04 0.89 0.78 2kb8A28 ALA 13 H -0.20 0.60 -0.43 -0.55 8.40 7.82 2kb8A28 ALA 13 HA -0.11 -0.01 0.44 -0.75 4.34 3.91 2kb8A28 ALA 13 HB3 -0.12 0.04 0.08 -0.04 1.41 1.36 2kb8A28 ASN 14 H -0.53 0.31 -0.60 -0.55 8.53 7.16 2kb8A28 ASN 14 HA -0.57 -0.01 0.44 -0.75 4.76 3.87 2kb8A28 ASN 14 HB2 -0.57 0.11 0.38 -0.04 2.88 2.77 2kb8A28 ASN 14 HB3 -1.20 0.01 0.18 -0.04 2.79 1.74 2kb8A28 ASN 14 HD21 -0.11 -0.04 0.05 -0.04 7.03 6.89 2kb8A28 ASN 14 HD22 -0.25 0.09 0.11 -0.04 7.74 7.64 2kb8A28 PHE 15 H -1.17 0.45 -0.15 -0.55 8.34 6.92 2kb8A28 PHE 15 HA 0.03 0.00 0.52 -0.75 4.62 4.42 2kb8A28 PHE 15 HB2 0.00 0.10 0.01 -0.04 3.15 3.22 2kb8A28 PHE 15 HB3 0.02 -0.03 0.10 -0.04 3.06 3.12 2kb8A28 PHE 15 HD2 0.00 -0.02 -0.02 -0.04 7.28 7.20 2kb8A28 PHE 15 HE2 -0.00 -0.04 -0.09 -0.04 7.38 7.20 2kb8A28 PHE 15 HZ -0.01 0.04 -0.06 -0.04 7.32 7.25 2kb8A28 LEU 16 H -0.11 0.24 -0.60 -0.55 8.37 7.36 2kb8A28 LEU 16 HA 0.07 0.03 0.43 -0.75 4.35 4.13 2kb8A28 LEU 16 HB2 -0.04 0.09 0.28 -0.04 1.64 1.93 2kb8A28 LEU 16 HB3 -0.03 0.05 0.16 -0.04 1.64 1.78 2kb8A28 LEU 16 HG 0.03 -0.03 0.03 -0.04 1.64 1.64 2kb8A28 LEU 16 HD13 0.04 0.00 -0.01 -0.04 0.93 0.92 2kb8A28 LEU 16 HD23 -0.00 -0.01 -0.00 -0.04 0.89 0.83 2kb8A28 VAL 17 H -0.06 0.56 -0.01 -0.55 8.24 8.18 2kb8A28 VAL 17 HA 0.04 0.09 0.61 -0.75 4.13 4.11 2kb8A28 VAL 17 HB -0.00 0.08 0.14 -0.04 2.12 2.30 2kb8A28 VAL 17 HG13 0.05 -0.02 0.00 -0.04 0.97 0.97 2kb8A28 VAL 17 HG23 -0.02 -0.02 -0.01 -0.04 0.95 0.86 2kb8A28 HIS 18 H 0.08 0.54 0.00 -0.55 8.41 8.48 2kb8A28 HIS 18 HA 0.02 0.04 0.45 -0.75 4.63 4.39 2kb8A28 HIS 18 HB2 0.11 0.09 0.30 -0.04 3.26 3.72 2kb8A28 HIS 18 HB3 0.09 -0.04 0.02 -0.04 3.20 3.22 2kb8A28 HIS 18 HD2 -0.01 -0.11 -0.09 -0.04 6.97 6.71 2kb8A28 HIS 18 HE1 0.01 -0.02 0.02 -0.04 7.75 7.72 2kb8A28 SER 19 H 0.21 0.38 -0.09 -0.55 8.46 8.41 2kb8A28 SER 19 HA 0.13 0.03 0.48 -0.75 4.49 4.37 2kb8A28 SER 19 HB2 0.17 -0.10 0.20 -0.04 3.95 4.18 2kb8A28 SER 19 HB3 0.15 0.21 0.14 -0.04 3.93 4.39 2kb8A28 SER 20 H 0.13 0.19 -0.58 -0.55 8.46 7.65 2kb8A28 SER 20 HA 0.43 0.06 0.65 -0.75 4.49 4.88 2kb8A28 SER 20 HB2 0.17 0.04 0.17 -0.04 3.95 4.29 2kb8A28 SER 20 HB3 0.09 0.08 0.28 -0.04 3.93 4.34 2kb8A28 ASN 21 H 0.02 0.68 -0.08 -0.55 8.53 8.61 2kb8A28 ASN 21 HA -0.24 -0.03 0.37 -0.75 4.76 4.10 2kb8A28 ASN 21 HB2 -0.03 -0.05 0.16 -0.04 2.88 2.92 2kb8A28 ASN 21 HB3 -0.00 0.14 0.23 -0.04 2.79 3.11 2kb8A28 ASN 21 HD21 -0.06 -0.00 -0.01 -0.04 7.03 6.92 2kb8A28 ASN 21 HD22 -0.06 -0.01 0.01 -0.04 7.74 7.64 2kb8A28 ASN 22 H -0.01 0.25 -0.71 -0.55 8.53 7.52 2kb8A28 ASN 22 HA -0.03 0.05 0.34 -0.75 4.76 4.37 2kb8A28 ASN 22 HB2 0.06 0.17 0.11 -0.04 2.88 3.18 2kb8A28 ASN 22 HB3 0.14 -0.09 0.14 -0.04 2.79 2.93 2kb8A28 ASN 22 HD21 0.01 0.03 0.03 -0.04 7.03 7.06 2kb8A28 ASN 22 HD22 0.02 -0.02 -0.00 -0.04 7.74 7.70 2kb8A28 PHE 23 H 0.23 0.27 -0.02 -0.55 8.34 8.26 2kb8A28 PHE 23 HA 0.01 0.04 0.41 -0.75 4.62 4.32 2kb8A28 PHE 23 HB2 0.01 -0.02 0.11 -0.04 3.15 3.21 2kb8A28 PHE 23 HB3 0.01 0.03 0.16 -0.04 3.06 3.22 2kb8A28 PHE 23 HD2 0.01 -0.02 -0.05 -0.04 7.28 7.18 2kb8A28 PHE 23 HE2 0.02 -0.07 0.04 -0.04 7.38 7.33 2kb8A28 PHE 23 HZ 0.01 -0.04 -0.01 -0.04 7.32 7.25 2kb8A28 GLY 24 H -1.09 0.34 -0.54 -0.55 8.43 6.60 2kb8A28 GLY 24 HA2 -0.37 0.01 0.50 -0.51 4.01 3.65 2kb8A28 GLY 24 HA3 -0.62 0.06 0.26 -0.51 4.01 3.20 2kb8A28 ALA 25 H -0.22 0.74 -0.14 -0.55 8.40 8.24 2kb8A28 ALA 25 HA -0.08 -0.00 0.43 -0.75 4.34 3.93 2kb8A28 ALA 25 HB3 -0.06 0.04 0.15 -0.04 1.41 1.49 2kb8A28 ILE 26 H -0.05 0.27 -0.43 -0.55 8.25 7.49 2kb8A28 ILE 26 HA -0.00 0.16 0.60 -0.75 4.18 4.17 2kb8A28 ILE 26 HB 0.04 0.05 0.13 -0.04 1.89 2.07 2kb8A28 ILE 26 HG12 0.02 0.26 0.10 -0.04 1.49 1.83 2kb8A28 ILE 26 HG13 0.03 -0.05 -0.02 -0.04 1.21 1.13 2kb8A28 ILE 26 HG23 0.02 -0.01 -0.01 -0.04 0.93 0.89 2kb8A28 ILE 26 HD13 -0.01 -0.03 -0.26 -0.04 0.88 0.55 2kb8A28 LEU 27 H 0.00 0.52 0.01 -0.55 8.37 8.36 2kb8A28 LEU 27 HA 0.04 -0.03 0.38 -0.75 4.35 3.98 2kb8A28 LEU 27 HB2 -0.01 0.10 0.30 -0.04 1.64 2.00 2kb8A28 LEU 27 HB3 0.04 -0.05 0.06 -0.04 1.64 1.66 2kb8A28 LEU 27 HG 0.32 0.03 0.01 -0.04 1.64 1.96 2kb8A28 LEU 27 HD13 0.11 -0.02 0.04 -0.04 0.93 1.03 2kb8A28 LEU 27 HD23 0.10 -0.05 0.03 -0.04 0.89 0.93 2kb8A28 SER 28 H -0.03 0.16 -1.18 -0.55 8.46 6.86 2kb8A28 SER 28 HA -0.01 -0.02 0.39 -0.75 4.49 4.09 2kb8A28 SER 28 HB2 -0.04 0.29 -0.05 -0.04 3.95 4.11 2kb8A28 SER 28 HB3 -0.02 -0.08 0.13 -0.04 3.93 3.91 2kb8A28 SER 29 H 0.00 0.45 -0.75 -0.55 8.46 7.61 2kb8A28 SER 29 HA 0.00 -0.02 0.50 -0.75 4.49 4.21 2kb8A28 SER 29 HB2 -0.00 0.08 -0.01 -0.04 3.95 3.97 2kb8A28 SER 29 HB3 0.00 -0.06 0.18 -0.04 3.93 4.01 2kb8A28 THR 30 H 0.01 0.18 0.06 -0.55 8.28 7.97 2kb8A28 THR 30 HA 0.01 0.20 0.69 -0.75 4.39 4.54 2kb8A28 THR 30 HB 0.02 0.03 0.10 -0.04 4.32 4.43 2kb8A28 THR 30 HG23 0.02 0.13 0.08 -0.04 1.22 1.42 2kb8A28 ASN 31 H 0.01 0.11 0.15 -0.55 8.53 8.26 2kb8A28 ASN 31 HA 0.00 0.23 0.61 -0.75 4.76 4.85 2kb8A28 ASN 31 HB2 0.00 0.07 0.13 -0.04 2.88 3.05 2kb8A28 ASN 31 HB3 0.01 0.03 0.13 -0.04 2.79 2.91 2kb8A28 ASN 31 HD21 0.00 0.12 0.02 -0.04 7.03 7.12 2kb8A28 ASN 31 HD22 0.00 0.04 -0.02 -0.04 7.74 7.73 2kb8A28 VAL 32 H 0.01 -0.04 -0.40 -0.55 8.24 7.25 2kb8A28 VAL 32 HA 0.00 0.07 0.18 -0.75 4.13 3.63 2kb8A28 VAL 32 HB 0.00 0.09 -0.32 -0.04 2.12 1.85 2kb8A28 VAL 32 HG13 0.00 -0.01 -0.32 -0.04 0.97 0.61 2kb8A28 VAL 32 HG23 0.00 0.00 0.03 -0.04 0.95 0.95 2kb8A28 GLY 33 H 0.00 -0.09 -0.58 -0.55 8.43 7.22 2kb8A28 GLY 33 HA2 0.00 -0.03 0.18 -0.51 4.01 3.66 2kb8A28 GLY 33 HA3 0.01 0.04 0.30 -0.51 4.01 3.84 2kb8A28 SER 34 H 0.00 0.13 -0.15 -0.55 8.46 7.89 2kb8A28 SER 34 HA 0.00 0.04 0.32 -0.75 4.49 4.11 2kb8A28 SER 34 HB2 -0.00 -0.08 0.21 -0.04 3.95 4.04 2kb8A28 SER 34 HB3 -0.01 -0.06 0.17 -0.04 3.93 3.99 2kb8A28 ASN 35 H 0.01 0.35 0.34 -0.55 8.53 8.68 2kb8A28 ASN 35 HA -0.00 0.16 0.78 -0.75 4.76 4.95 2kb8A28 ASN 35 HB2 0.01 0.24 0.13 -0.04 2.88 3.22 2kb8A28 ASN 35 HB3 0.03 -0.08 0.22 -0.04 2.79 2.92 2kb8A28 ASN 35 HD21 0.01 0.03 -0.16 -0.04 7.03 6.87 2kb8A28 ASN 35 HD22 0.01 -0.05 -0.08 -0.04 7.74 7.58 2kb8A28 THR 36 H -0.03 0.16 -0.27 -0.55 8.28 7.59 2kb8A28 THR 36 HA -0.01 -0.03 0.37 -0.75 4.39 3.96 2kb8A28 THR 36 HB -0.07 -0.03 0.08 -0.04 4.32 4.26 2kb8A28 THR 36 HG23 -0.09 -0.01 0.06 -0.04 1.22 1.14 2kb8A28 TYR 37 H 0.18 0.06 0.21 -0.55 8.29 8.19 2kb8A28 TYR 37 HA 0.00 0.07 0.15 -0.75 4.56 4.03 2kb8A28 TYR 37 HB2 0.00 0.00 0.09 -0.04 3.06 3.11 2kb8A28 TYR 37 HB3 0.00 0.03 0.15 -0.04 2.98 3.12 2kb8A28 TYR 37 HD2 0.00 0.01 0.03 -0.04 7.15 7.15 2kb8A28 TYR 37 HE2 0.00 -0.00 -0.01 -0.04 6.85 6.80