============================================================================= 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 -11.530 -10.524 -2.652 -99.200 -91.000 HIS 18 0.900 -5.447 -8.213 -7.074 -99.200 -91.000 PHE 23 1.000 -5.658 3.435 -3.718 -99.200 -91.000 TYR 37 0.840 15.129 0.361 -8.427 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kb8A13 LYS 1 HA 0.01 -0.02 0.12 -0.75 4.32 3.67 2kb8A13 LYS 1 HB2 0.00 -0.06 0.02 -0.04 1.87 1.78 2kb8A13 LYS 1 HB3 0.00 0.07 -0.02 -0.04 1.79 1.81 2kb8A13 LYS 1 HG2 -0.00 -0.22 -0.56 -0.04 1.46 0.64 2kb8A13 LYS 1 HG3 -0.00 -0.05 -0.20 -0.04 1.46 1.17 2kb8A13 LYS 1 HD2 0.00 0.06 -0.09 -0.04 1.69 1.62 2kb8A13 LYS 1 HD3 0.00 0.09 -0.31 -0.04 1.68 1.42 2kb8A13 LYS 1 HE2 -0.00 -0.14 -0.33 -0.04 2.99 2.48 2kb8A13 LYS 1 HE3 -0.00 0.01 -0.11 -0.04 2.99 2.85 2kb8A13 CYS 2 H 0.00 0.02 0.04 -0.55 8.50 8.02 2kb8A13 CYS 2 HA 0.01 0.12 0.34 -0.75 4.58 4.29 2kb8A13 CYS 2 HB2 -0.00 0.09 0.06 -0.04 2.97 3.08 2kb8A13 CYS 2 HB3 -0.01 -0.29 0.16 -0.04 2.97 2.80 2kb8A13 ASN 3 H -0.00 -0.20 -0.07 -0.55 8.53 7.71 2kb8A13 ASN 3 HA 0.00 0.18 0.30 -0.75 4.76 4.48 2kb8A13 ASN 3 HB2 0.00 0.36 0.29 -0.04 2.88 3.49 2kb8A13 ASN 3 HB3 -0.00 -0.17 -0.33 -0.04 2.79 2.25 2kb8A13 ASN 3 HD21 -0.00 -0.00 -0.05 -0.04 7.03 6.94 2kb8A13 ASN 3 HD22 -0.00 -0.02 -0.07 -0.04 7.74 7.61 2kb8A13 THR 4 H -0.01 -0.03 0.14 -0.55 8.28 7.83 2kb8A13 THR 4 HA -0.00 0.30 0.90 -0.75 4.39 4.83 2kb8A13 THR 4 HB -0.01 -0.21 0.20 -0.04 4.32 4.26 2kb8A13 THR 4 HG23 -0.00 0.02 0.05 -0.04 1.22 1.25 2kb8A13 ALA 5 H -0.01 0.35 0.12 -0.55 8.40 8.31 2kb8A13 ALA 5 HA -0.01 0.05 0.33 -0.75 4.34 3.96 2kb8A13 ALA 5 HB3 -0.01 0.07 0.09 -0.04 1.41 1.51 2kb8A13 THR 6 H -0.01 -0.03 -0.85 -0.55 8.28 6.83 2kb8A13 THR 6 HA -0.02 0.13 0.47 -0.75 4.39 4.22 2kb8A13 THR 6 HB -0.01 0.03 0.04 -0.04 4.32 4.35 2kb8A13 THR 6 HG23 -0.01 -0.02 -0.01 -0.04 1.22 1.13 2kb8A13 CYS 7 H -0.01 0.31 0.11 -0.55 8.50 8.35 2kb8A13 CYS 7 HA -0.03 0.15 0.47 -0.75 4.58 4.41 2kb8A13 CYS 7 HB2 -0.01 0.08 0.12 -0.04 2.97 3.11 2kb8A13 CYS 7 HB3 -0.01 -0.18 0.29 -0.04 2.97 3.03 2kb8A13 ALA 8 H -0.02 0.31 0.01 -0.55 8.40 8.15 2kb8A13 ALA 8 HA -0.03 0.06 0.42 -0.75 4.34 4.04 2kb8A13 ALA 8 HB3 -0.01 0.02 0.04 -0.04 1.41 1.42 2kb8A13 THR 9 H -0.03 0.30 -0.50 -0.55 8.28 7.50 2kb8A13 THR 9 HA -0.04 0.05 0.52 -0.75 4.39 4.16 2kb8A13 THR 9 HB -0.03 0.08 0.27 -0.04 4.32 4.60 2kb8A13 THR 9 HG23 -0.02 -0.01 -0.05 -0.04 1.22 1.09 2kb8A13 GLN 10 H -0.05 0.56 -0.11 -0.55 8.47 8.32 2kb8A13 GLN 10 HA -0.07 0.05 0.53 -0.75 4.36 4.11 2kb8A13 GLN 10 HB2 -0.03 -0.05 0.13 -0.04 2.15 2.16 2kb8A13 GLN 10 HB3 -0.03 0.19 0.23 -0.04 2.02 2.37 2kb8A13 GLN 10 HG2 -0.05 0.05 0.22 -0.04 2.40 2.57 2kb8A13 GLN 10 HG3 -0.06 -0.05 -0.23 -0.04 2.39 2.01 2kb8A13 GLN 10 HE21 -0.01 -0.01 -0.03 -0.04 6.97 6.88 2kb8A13 GLN 10 HE22 -0.01 0.00 -0.01 -0.04 7.69 7.63 2kb8A13 ARG 11 H -0.12 0.23 -0.55 -0.55 8.46 7.46 2kb8A13 ARG 11 HA -0.25 0.11 0.69 -0.75 4.34 4.13 2kb8A13 ARG 11 HB2 -0.08 0.08 0.02 -0.04 1.90 1.88 2kb8A13 ARG 11 HB3 -0.12 -0.05 0.21 -0.04 1.80 1.80 2kb8A13 ARG 11 HG2 0.03 -0.01 -0.05 -0.04 1.67 1.60 2kb8A13 ARG 11 HG3 -0.09 -0.02 0.04 -0.04 1.67 1.56 2kb8A13 ARG 11 HD2 -0.00 -0.08 -0.06 -0.04 3.22 3.04 2kb8A13 ARG 11 HD3 0.05 0.02 -0.02 -0.04 3.22 3.24 2kb8A13 LEU 12 H -0.21 0.49 0.08 -0.55 8.37 8.18 2kb8A13 LEU 12 HA -0.50 0.05 0.46 -0.75 4.35 3.60 2kb8A13 LEU 12 HB2 -0.11 0.29 0.36 -0.04 1.64 2.15 2kb8A13 LEU 12 HB3 -0.07 0.00 0.07 -0.04 1.64 1.60 2kb8A13 LEU 12 HG -0.03 -0.05 0.12 -0.04 1.64 1.65 2kb8A13 LEU 12 HD13 0.00 -0.01 0.04 -0.04 0.93 0.92 2kb8A13 LEU 12 HD23 0.12 -0.00 0.05 -0.04 0.89 1.02 2kb8A13 ALA 13 H -0.17 0.52 -0.10 -0.55 8.40 8.10 2kb8A13 ALA 13 HA -0.07 0.02 0.38 -0.75 4.34 3.93 2kb8A13 ALA 13 HB3 -0.06 0.00 0.15 -0.04 1.41 1.47 2kb8A13 ASN 14 H -0.36 0.08 -1.31 -0.55 8.53 6.39 2kb8A13 ASN 14 HA 0.02 -0.01 0.42 -0.75 4.76 4.44 2kb8A13 ASN 14 HB2 -0.37 0.20 0.40 -0.04 2.88 3.07 2kb8A13 ASN 14 HB3 -0.70 0.01 0.25 -0.04 2.79 2.31 2kb8A13 ASN 14 HD21 -0.14 0.20 0.14 -0.04 7.03 7.19 2kb8A13 ASN 14 HD22 -0.24 -0.06 0.05 -0.04 7.74 7.46 2kb8A13 PHE 15 H -1.13 0.48 -0.00 -0.55 8.34 7.14 2kb8A13 PHE 15 HA 0.06 -0.02 0.37 -0.75 4.62 4.28 2kb8A13 PHE 15 HB2 0.02 0.09 0.04 -0.04 3.15 3.25 2kb8A13 PHE 15 HB3 0.02 -0.02 0.11 -0.04 3.06 3.13 2kb8A13 PHE 15 HD2 -0.02 -0.05 0.03 -0.04 7.28 7.20 2kb8A13 PHE 15 HE2 -0.04 -0.04 0.00 -0.04 7.38 7.26 2kb8A13 PHE 15 HZ -0.03 -0.06 -0.04 -0.04 7.32 7.15 2kb8A13 LEU 16 H -0.00 0.21 -0.94 -0.55 8.37 7.10 2kb8A13 LEU 16 HA 0.09 0.03 0.50 -0.75 4.35 4.23 2kb8A13 LEU 16 HB2 -0.00 0.00 0.18 -0.04 1.64 1.78 2kb8A13 LEU 16 HB3 0.02 0.06 0.13 -0.04 1.64 1.81 2kb8A13 LEU 16 HG 0.02 -0.02 0.02 -0.04 1.64 1.63 2kb8A13 LEU 16 HD13 0.05 -0.01 0.07 -0.04 0.93 1.00 2kb8A13 LEU 16 HD23 0.05 0.00 -0.03 -0.04 0.89 0.87 2kb8A13 VAL 17 H 0.08 0.76 0.20 -0.55 8.24 8.73 2kb8A13 VAL 17 HA 0.05 0.04 0.73 -0.75 4.13 4.21 2kb8A13 VAL 17 HB 0.10 0.10 0.23 -0.04 2.12 2.51 2kb8A13 VAL 17 HG13 -0.02 -0.01 -0.12 -0.04 0.97 0.78 2kb8A13 VAL 17 HG23 0.02 -0.00 0.00 -0.04 0.95 0.93 2kb8A13 HIS 18 H 0.29 1.07 0.31 -0.55 8.41 9.53 2kb8A13 HIS 18 HA 0.06 0.01 0.46 -0.75 4.63 4.41 2kb8A13 HIS 18 HB2 0.14 0.19 -0.06 -0.04 3.26 3.49 2kb8A13 HIS 18 HB3 0.12 -0.01 -0.08 -0.04 3.20 3.19 2kb8A13 HIS 18 HD2 0.07 0.01 -0.00 -0.04 6.97 7.00 2kb8A13 HIS 18 HE1 0.01 0.01 0.01 -0.04 7.75 7.74 2kb8A13 SER 19 H 0.22 0.28 -0.27 -0.55 8.46 8.15 2kb8A13 SER 19 HA 0.14 0.09 0.67 -0.75 4.49 4.64 2kb8A13 SER 19 HB2 0.19 -0.09 0.24 -0.04 3.95 4.24 2kb8A13 SER 19 HB3 0.13 0.09 0.13 -0.04 3.93 4.24 2kb8A13 SER 20 H 0.15 0.25 -0.15 -0.55 8.46 8.17 2kb8A13 SER 20 HA 0.24 0.12 0.69 -0.75 4.49 4.78 2kb8A13 SER 20 HB2 0.11 0.23 0.32 -0.04 3.95 4.57 2kb8A13 SER 20 HB3 0.13 -0.02 0.05 -0.04 3.93 4.04 2kb8A13 ASN 21 H 0.11 0.22 0.12 -0.55 8.53 8.43 2kb8A13 ASN 21 HA -0.04 0.13 0.71 -0.75 4.76 4.80 2kb8A13 ASN 21 HB2 0.03 -0.01 0.33 -0.04 2.88 3.19 2kb8A13 ASN 21 HB3 -0.03 -0.01 0.02 -0.04 2.79 2.73 2kb8A13 ASN 21 HD21 -0.04 -0.01 0.01 -0.04 7.03 6.95 2kb8A13 ASN 21 HD22 -0.02 0.00 0.01 -0.04 7.74 7.69 2kb8A13 ASN 22 H 0.03 0.83 0.12 -0.55 8.53 8.97 2kb8A13 ASN 22 HA -0.09 0.01 0.42 -0.75 4.76 4.33 2kb8A13 ASN 22 HB2 -0.01 0.03 0.42 -0.04 2.88 3.28 2kb8A13 ASN 22 HB3 0.01 0.07 0.07 -0.04 2.79 2.90 2kb8A13 ASN 22 HD21 -0.07 0.00 -0.02 -0.04 7.03 6.89 2kb8A13 ASN 22 HD22 -0.18 -0.02 -0.00 -0.04 7.74 7.50 2kb8A13 PHE 23 H 0.23 0.28 -0.37 -0.55 8.34 7.93 2kb8A13 PHE 23 HA -0.00 0.02 0.33 -0.75 4.62 4.21 2kb8A13 PHE 23 HB2 0.01 -0.03 0.09 -0.04 3.15 3.17 2kb8A13 PHE 23 HB3 0.01 0.20 0.06 -0.04 3.06 3.29 2kb8A13 PHE 23 HD2 0.01 -0.02 -0.15 -0.04 7.28 7.08 2kb8A13 PHE 23 HE2 0.01 0.02 0.03 -0.04 7.38 7.40 2kb8A13 PHE 23 HZ 0.00 -0.04 -0.01 -0.04 7.32 7.24 2kb8A13 GLY 24 H -0.77 0.23 -0.78 -0.55 8.43 6.56 2kb8A13 GLY 24 HA2 -0.68 0.05 0.56 -0.51 4.01 3.43 2kb8A13 GLY 24 HA3 -0.72 0.11 0.26 -0.51 4.01 3.14 2kb8A13 ALA 25 H -0.23 0.44 -0.04 -0.55 8.40 8.02 2kb8A13 ALA 25 HA -0.11 0.03 0.36 -0.75 4.34 3.87 2kb8A13 ALA 25 HB3 -0.09 0.04 0.14 -0.04 1.41 1.45 2kb8A13 ILE 26 H -0.11 0.28 -0.76 -0.55 8.25 7.10 2kb8A13 ILE 26 HA -0.04 0.13 0.69 -0.75 4.18 4.21 2kb8A13 ILE 26 HB 0.00 0.09 0.11 -0.04 1.89 2.06 2kb8A13 ILE 26 HG12 -0.02 0.23 0.05 -0.04 1.49 1.71 2kb8A13 ILE 26 HG13 0.02 -0.05 -0.04 -0.04 1.21 1.09 2kb8A13 ILE 26 HG23 0.00 -0.01 0.02 -0.04 0.93 0.89 2kb8A13 ILE 26 HD13 -0.04 -0.02 -0.24 -0.04 0.88 0.54 2kb8A13 LEU 27 H -0.09 0.33 0.01 -0.55 8.37 8.07 2kb8A13 LEU 27 HA -0.02 0.03 0.46 -0.75 4.35 4.07 2kb8A13 LEU 27 HB2 -0.12 0.11 0.28 -0.04 1.64 1.87 2kb8A13 LEU 27 HB3 -0.04 -0.03 0.10 -0.04 1.64 1.63 2kb8A13 LEU 27 HG 0.03 -0.05 0.05 -0.04 1.64 1.64 2kb8A13 LEU 27 HD13 0.17 0.00 0.04 -0.04 0.93 1.10 2kb8A13 LEU 27 HD23 0.04 -0.01 0.06 -0.04 0.89 0.94 2kb8A13 SER 28 H -0.09 0.10 -0.96 -0.55 8.46 6.97 2kb8A13 SER 28 HA -0.06 0.00 0.50 -0.75 4.49 4.18 2kb8A13 SER 28 HB2 -0.09 -0.05 0.11 -0.04 3.95 3.88 2kb8A13 SER 28 HB3 -0.07 -0.04 -0.00 -0.04 3.93 3.77 2kb8A13 SER 29 H -0.05 0.37 -0.38 -0.55 8.46 7.86 2kb8A13 SER 29 HA -0.05 0.07 0.36 -0.75 4.49 4.12 2kb8A13 SER 29 HB2 -0.03 0.16 0.24 -0.04 3.95 4.27 2kb8A13 SER 29 HB3 -0.03 -0.02 0.00 -0.04 3.93 3.84 2kb8A13 THR 30 H -0.03 0.16 -0.38 -0.55 8.28 7.48 2kb8A13 THR 30 HA -0.02 0.03 0.31 -0.75 4.39 3.95 2kb8A13 THR 30 HB -0.02 0.02 0.09 -0.04 4.32 4.37 2kb8A13 THR 30 HG23 -0.03 -0.02 -0.06 -0.04 1.22 1.07 2kb8A13 ASN 31 H -0.03 -0.01 -0.11 -0.55 8.53 7.84 2kb8A13 ASN 31 HA -0.04 0.25 0.71 -0.75 4.76 4.92 2kb8A13 ASN 31 HB2 -0.02 0.06 -0.17 -0.04 2.88 2.70 2kb8A13 ASN 31 HB3 -0.02 -0.08 -0.04 -0.04 2.79 2.61 2kb8A13 ASN 31 HD21 -0.02 0.01 -0.08 -0.04 7.03 6.90 2kb8A13 ASN 31 HD22 -0.02 -0.04 -0.09 -0.04 7.74 7.55 2kb8A13 VAL 32 H -0.04 0.14 -0.11 -0.55 8.24 7.68 2kb8A13 VAL 32 HA -0.05 0.10 0.45 -0.75 4.13 3.87 2kb8A13 VAL 32 HB -0.07 -0.05 -0.72 -0.04 2.12 1.24 2kb8A13 VAL 32 HG13 -0.04 -0.06 -0.09 -0.04 0.97 0.74 2kb8A13 VAL 32 HG23 -0.05 -0.03 0.06 -0.04 0.95 0.89 2kb8A13 GLY 33 H -0.03 -0.07 -0.72 -0.55 8.43 7.07 2kb8A13 GLY 33 HA2 -0.02 -0.04 0.31 -0.51 4.01 3.75 2kb8A13 GLY 33 HA3 -0.02 0.13 0.58 -0.51 4.01 4.18 2kb8A13 SER 34 H -0.02 0.59 -0.41 -0.55 8.46 8.08 2kb8A13 SER 34 HA -0.00 0.06 0.48 -0.75 4.49 4.28 2kb8A13 SER 34 HB2 -0.00 0.03 0.04 -0.04 3.95 3.98 2kb8A13 SER 34 HB3 -0.00 -0.02 -0.28 -0.04 3.93 3.58 2kb8A13 ASN 35 H 0.01 0.09 0.08 -0.55 8.53 8.16 2kb8A13 ASN 35 HA 0.05 -0.04 0.35 -0.75 4.76 4.36 2kb8A13 ASN 35 HB2 0.03 -0.05 -0.11 -0.04 2.88 2.71 2kb8A13 ASN 35 HB3 0.04 0.20 0.10 -0.04 2.79 3.08 2kb8A13 ASN 35 HD21 0.04 -0.02 0.05 -0.04 7.03 7.06 2kb8A13 ASN 35 HD22 0.05 -0.00 0.01 -0.04 7.74 7.75 2kb8A13 THR 36 H 0.01 0.06 -0.14 -0.55 8.28 7.67 2kb8A13 THR 36 HA -0.14 0.25 0.83 -0.75 4.39 4.58 2kb8A13 THR 36 HB -0.06 -0.08 0.15 -0.04 4.32 4.30 2kb8A13 THR 36 HG23 -0.12 -0.01 -0.07 -0.04 1.22 0.99 2kb8A13 TYR 37 H 0.16 0.21 -0.23 -0.55 8.29 7.88 2kb8A13 TYR 37 HA -0.01 0.06 0.18 -0.75 4.56 4.05 2kb8A13 TYR 37 HB2 -0.01 0.02 0.05 -0.04 3.06 3.08 2kb8A13 TYR 37 HB3 -0.01 -0.02 0.03 -0.04 2.98 2.94 2kb8A13 TYR 37 HD2 -0.01 0.01 -0.02 -0.04 7.15 7.09 2kb8A13 TYR 37 HE2 -0.01 0.02 -0.01 -0.04 6.85 6.81