============================================================================= 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 -11.405 -10.436 -3.147 -99.200 -91.000 HIS 18 0.900 -5.883 -5.963 -6.452 -99.200 -91.000 PHE 23 1.000 -6.827 3.177 3.649 -99.200 -91.000 TYR 37 0.840 -12.441 12.623 -9.028 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kb8A12 LYS 1 HA 0.01 -0.13 0.15 -0.75 4.32 3.59 2kb8A12 LYS 1 HB2 0.00 -0.06 -0.07 -0.04 1.87 1.71 2kb8A12 LYS 1 HB3 0.00 0.01 0.01 -0.04 1.79 1.78 2kb8A12 LYS 1 HG2 0.00 0.01 -0.02 -0.04 1.46 1.41 2kb8A12 LYS 1 HG3 0.00 0.01 0.01 -0.04 1.46 1.44 2kb8A12 LYS 1 HD2 0.00 -0.05 -0.23 -0.04 1.69 1.37 2kb8A12 LYS 1 HD3 0.00 0.01 -0.08 -0.04 1.68 1.56 2kb8A12 LYS 1 HE2 0.00 -0.01 -0.06 -0.04 2.99 2.88 2kb8A12 LYS 1 HE3 0.00 -0.03 -0.41 -0.04 2.99 2.51 2kb8A12 CYS 2 H 0.00 -0.02 -0.03 -0.55 8.50 7.91 2kb8A12 CYS 2 HA -0.00 0.31 0.85 -0.75 4.58 4.99 2kb8A12 CYS 2 HB2 0.00 0.03 -0.15 -0.04 2.97 2.81 2kb8A12 CYS 2 HB3 -0.00 -0.38 0.13 -0.04 2.97 2.67 2kb8A12 ASN 3 H -0.00 -0.05 0.14 -0.55 8.53 8.07 2kb8A12 ASN 3 HA -0.00 0.10 0.36 -0.75 4.76 4.46 2kb8A12 ASN 3 HB2 -0.00 0.33 0.42 -0.04 2.88 3.59 2kb8A12 ASN 3 HB3 -0.01 -0.13 -0.31 -0.04 2.79 2.30 2kb8A12 ASN 3 HD21 -0.00 -0.01 0.05 -0.04 7.03 7.03 2kb8A12 ASN 3 HD22 -0.00 0.03 0.13 -0.04 7.74 7.86 2kb8A12 THR 4 H -0.01 0.05 0.21 -0.55 8.28 7.98 2kb8A12 THR 4 HA -0.00 0.20 0.62 -0.75 4.39 4.45 2kb8A12 THR 4 HB -0.01 -0.15 0.05 -0.04 4.32 4.17 2kb8A12 THR 4 HG23 -0.00 0.08 0.11 -0.04 1.22 1.36 2kb8A12 ALA 5 H -0.00 0.33 0.18 -0.55 8.40 8.35 2kb8A12 ALA 5 HA -0.00 0.06 0.40 -0.75 4.34 4.04 2kb8A12 ALA 5 HB3 -0.00 0.06 0.12 -0.04 1.41 1.55 2kb8A12 THR 6 H -0.01 -0.04 -0.89 -0.55 8.28 6.79 2kb8A12 THR 6 HA -0.02 0.12 0.45 -0.75 4.39 4.19 2kb8A12 THR 6 HB -0.01 -0.00 0.04 -0.04 4.32 4.31 2kb8A12 THR 6 HG23 -0.01 -0.03 -0.07 -0.04 1.22 1.07 2kb8A12 CYS 7 H -0.01 0.34 0.10 -0.55 8.50 8.37 2kb8A12 CYS 7 HA -0.03 0.14 0.44 -0.75 4.58 4.38 2kb8A12 CYS 7 HB2 -0.01 0.06 0.06 -0.04 2.97 3.03 2kb8A12 CYS 7 HB3 -0.01 -0.28 0.19 -0.04 2.97 2.83 2kb8A12 ALA 8 H -0.01 0.36 -0.14 -0.55 8.40 8.06 2kb8A12 ALA 8 HA -0.01 0.14 0.44 -0.75 4.34 4.16 2kb8A12 ALA 8 HB3 0.00 0.02 0.07 -0.04 1.41 1.45 2kb8A12 THR 9 H -0.02 0.73 -0.05 -0.55 8.28 8.39 2kb8A12 THR 9 HA -0.02 -0.01 0.39 -0.75 4.39 3.99 2kb8A12 THR 9 HB -0.02 0.06 0.29 -0.04 4.32 4.60 2kb8A12 THR 9 HG23 -0.02 -0.01 -0.07 -0.04 1.22 1.08 2kb8A12 GLN 10 H -0.05 0.33 -0.68 -0.55 8.47 7.53 2kb8A12 GLN 10 HA -0.08 0.01 0.41 -0.75 4.36 3.94 2kb8A12 GLN 10 HB2 -0.05 0.02 0.14 -0.04 2.15 2.22 2kb8A12 GLN 10 HB3 -0.05 0.16 0.25 -0.04 2.02 2.34 2kb8A12 GLN 10 HG2 -0.09 0.01 -0.18 -0.04 2.40 2.09 2kb8A12 GLN 10 HG3 -0.07 -0.04 0.06 -0.04 2.39 2.31 2kb8A12 GLN 10 HE21 -0.03 -0.01 -0.01 -0.04 6.97 6.87 2kb8A12 GLN 10 HE22 -0.04 -0.00 -0.00 -0.04 7.69 7.60 2kb8A12 ARG 11 H -0.09 0.36 -0.40 -0.55 8.46 7.77 2kb8A12 ARG 11 HA -0.27 0.11 0.68 -0.75 4.34 4.11 2kb8A12 ARG 11 HB2 -0.05 0.12 0.27 -0.04 1.90 2.20 2kb8A12 ARG 11 HB3 -0.01 -0.02 0.14 -0.04 1.80 1.87 2kb8A12 ARG 11 HG2 -0.07 0.01 0.04 -0.04 1.67 1.61 2kb8A12 ARG 11 HG3 0.01 0.03 0.03 -0.04 1.67 1.69 2kb8A12 ARG 11 HD2 0.14 0.02 0.01 -0.04 3.22 3.35 2kb8A12 ARG 11 HD3 -0.02 -0.04 -0.04 -0.04 3.22 3.08 2kb8A12 LEU 12 H -0.08 0.96 0.25 -0.55 8.37 8.96 2kb8A12 LEU 12 HA 0.13 0.02 0.37 -0.75 4.35 4.11 2kb8A12 LEU 12 HB2 -0.02 0.10 0.18 -0.04 1.64 1.85 2kb8A12 LEU 12 HB3 0.01 -0.01 0.02 -0.04 1.64 1.62 2kb8A12 LEU 12 HG 0.14 -0.01 0.06 -0.04 1.64 1.79 2kb8A12 LEU 12 HD13 0.03 0.01 -0.11 -0.04 0.93 0.82 2kb8A12 LEU 12 HD23 0.06 -0.00 -0.00 -0.04 0.89 0.90 2kb8A12 ALA 13 H -0.16 0.56 -0.56 -0.55 8.40 7.69 2kb8A12 ALA 13 HA -0.10 -0.08 0.43 -0.75 4.34 3.84 2kb8A12 ALA 13 HB3 -0.11 0.01 0.10 -0.04 1.41 1.37 2kb8A12 ASN 14 H -0.49 0.41 -0.50 -0.55 8.53 7.40 2kb8A12 ASN 14 HA -0.53 -0.00 0.40 -0.75 4.76 3.87 2kb8A12 ASN 14 HB2 -0.63 0.07 0.35 -0.04 2.88 2.63 2kb8A12 ASN 14 HB3 -1.72 -0.03 0.14 -0.04 2.79 1.13 2kb8A12 ASN 14 HD21 -0.48 -0.01 -0.13 -0.04 7.03 6.36 2kb8A12 ASN 14 HD22 -0.27 -0.02 0.01 -0.04 7.74 7.43 2kb8A12 PHE 15 H -1.10 0.38 -0.25 -0.55 8.34 6.82 2kb8A12 PHE 15 HA -0.03 0.10 0.67 -0.75 4.62 4.61 2kb8A12 PHE 15 HB2 -0.03 0.06 0.02 -0.04 3.15 3.16 2kb8A12 PHE 15 HB3 -0.02 -0.01 0.08 -0.04 3.06 3.07 2kb8A12 PHE 15 HD2 -0.05 0.01 -0.05 -0.04 7.28 7.15 2kb8A12 PHE 15 HE2 -0.04 -0.03 -0.10 -0.04 7.38 7.16 2kb8A12 PHE 15 HZ -0.04 -0.01 -0.05 -0.04 7.32 7.18 2kb8A12 LEU 16 H -0.09 0.60 0.07 -0.55 8.37 8.41 2kb8A12 LEU 16 HA 0.04 0.04 0.50 -0.75 4.35 4.17 2kb8A12 LEU 16 HB2 -0.03 0.23 0.04 -0.04 1.64 1.83 2kb8A12 LEU 16 HB3 -0.02 -0.01 0.02 -0.04 1.64 1.59 2kb8A12 LEU 16 HG 0.02 -0.02 0.05 -0.04 1.64 1.65 2kb8A12 LEU 16 HD13 0.06 -0.02 -0.06 -0.04 0.93 0.86 2kb8A12 LEU 16 HD23 0.01 -0.01 -0.04 -0.04 0.89 0.81 2kb8A12 VAL 17 H -0.06 1.16 0.13 -0.55 8.24 8.92 2kb8A12 VAL 17 HA 0.01 -0.00 0.49 -0.75 4.13 3.87 2kb8A12 VAL 17 HB -0.02 0.26 0.11 -0.04 2.12 2.43 2kb8A12 VAL 17 HG13 0.12 -0.02 -0.04 -0.04 0.97 0.98 2kb8A12 VAL 17 HG23 -0.02 -0.04 0.02 -0.04 0.95 0.86 2kb8A12 HIS 18 H 0.11 0.26 -0.43 -0.55 8.41 7.80 2kb8A12 HIS 18 HA -0.03 0.07 0.56 -0.75 4.63 4.47 2kb8A12 HIS 18 HB2 0.03 0.16 0.36 -0.04 3.26 3.78 2kb8A12 HIS 18 HB3 0.02 -0.07 0.03 -0.04 3.20 3.14 2kb8A12 HIS 18 HD2 0.03 -0.05 0.02 -0.04 6.97 6.93 2kb8A12 HIS 18 HE1 -0.03 -0.04 -0.01 -0.04 7.75 7.62 2kb8A12 SER 19 H 0.10 0.70 -0.06 -0.55 8.46 8.65 2kb8A12 SER 19 HA -0.04 0.08 0.64 -0.75 4.49 4.42 2kb8A12 SER 19 HB2 0.08 -0.08 0.17 -0.04 3.95 4.08 2kb8A12 SER 19 HB3 0.04 0.06 0.13 -0.04 3.93 4.12 2kb8A12 SER 20 H -0.04 0.38 -0.21 -0.55 8.46 8.04 2kb8A12 SER 20 HA -0.25 0.10 0.70 -0.75 4.49 4.29 2kb8A12 SER 20 HB2 -0.03 0.08 0.24 -0.04 3.95 4.20 2kb8A12 SER 20 HB3 -0.02 -0.10 0.07 -0.04 3.93 3.83 2kb8A12 ASN 21 H -0.07 0.36 -0.07 -0.55 8.53 8.20 2kb8A12 ASN 21 HA -0.04 -0.03 0.36 -0.75 4.76 4.29 2kb8A12 ASN 21 HB2 -0.04 0.49 0.22 -0.04 2.88 3.51 2kb8A12 ASN 21 HB3 -0.06 -0.03 -0.04 -0.04 2.79 2.63 2kb8A12 ASN 21 HD21 0.00 0.20 0.17 -0.04 7.03 7.37 2kb8A12 ASN 21 HD22 0.00 -0.06 0.05 -0.04 7.74 7.69 2kb8A12 ASN 22 H -0.24 0.12 -1.17 -0.55 8.53 6.69 2kb8A12 ASN 22 HA -0.13 0.04 0.24 -0.75 4.76 4.16 2kb8A12 ASN 22 HB2 -0.57 0.23 -0.07 -0.04 2.88 2.43 2kb8A12 ASN 22 HB3 -0.35 -0.05 -0.06 -0.04 2.79 2.29 2kb8A12 ASN 22 HD21 -0.07 -0.03 0.05 -0.04 7.03 6.93 2kb8A12 ASN 22 HD22 -0.11 -0.04 0.03 -0.04 7.74 7.58 2kb8A12 PHE 23 H -0.66 0.42 -0.31 -0.55 8.34 7.23 2kb8A12 PHE 23 HA -0.00 0.02 0.46 -0.75 4.62 4.34 2kb8A12 PHE 23 HB2 0.00 0.03 0.11 -0.04 3.15 3.26 2kb8A12 PHE 23 HB3 0.00 -0.02 0.06 -0.04 3.06 3.06 2kb8A12 PHE 23 HD2 0.00 -0.02 0.00 -0.04 7.28 7.22 2kb8A12 PHE 23 HE2 0.01 -0.01 0.02 -0.04 7.38 7.36 2kb8A12 PHE 23 HZ 0.01 -0.01 0.03 -0.04 7.32 7.31 2kb8A12 GLY 24 H 0.08 0.24 -0.06 -0.55 8.43 8.15 2kb8A12 GLY 24 HA2 0.06 -0.02 0.32 -0.51 4.01 3.86 2kb8A12 GLY 24 HA3 0.03 0.05 0.32 -0.51 4.01 3.90 2kb8A12 ALA 25 H 0.02 0.38 -0.89 -0.55 8.40 7.36 2kb8A12 ALA 25 HA 0.00 0.06 0.51 -0.75 4.34 4.16 2kb8A12 ALA 25 HB3 -0.02 0.00 0.03 -0.04 1.41 1.38 2kb8A12 ILE 26 H 0.09 0.46 0.04 -0.55 8.25 8.29 2kb8A12 ILE 26 HA 0.04 0.08 0.65 -0.75 4.18 4.19 2kb8A12 ILE 26 HB 0.12 -0.04 0.21 -0.04 1.89 2.14 2kb8A12 ILE 26 HG12 0.14 0.32 0.13 -0.04 1.49 2.04 2kb8A12 ILE 26 HG13 0.15 -0.04 -0.05 -0.04 1.21 1.23 2kb8A12 ILE 26 HG23 0.05 -0.03 -0.11 -0.04 0.93 0.80 2kb8A12 ILE 26 HD13 0.03 -0.03 -0.35 -0.04 0.88 0.48 2kb8A12 LEU 27 H 0.09 0.64 0.17 -0.55 8.37 8.72 2kb8A12 LEU 27 HA 0.02 0.03 0.23 -0.75 4.35 3.87 2kb8A12 LEU 27 HB2 0.07 0.10 -0.08 -0.04 1.64 1.69 2kb8A12 LEU 27 HB3 0.03 0.02 -0.10 -0.04 1.64 1.55 2kb8A12 LEU 27 HG 0.04 -0.04 -0.06 -0.04 1.64 1.53 2kb8A12 LEU 27 HD13 -0.00 0.01 0.00 -0.04 0.93 0.90 2kb8A12 LEU 27 HD23 0.02 -0.03 0.01 -0.04 0.89 0.85 2kb8A12 SER 28 H 0.03 0.11 -1.08 -0.55 8.46 6.98 2kb8A12 SER 28 HA 0.02 -0.05 0.26 -0.75 4.49 3.97 2kb8A12 SER 28 HB2 0.02 0.11 -0.27 -0.04 3.95 3.76 2kb8A12 SER 28 HB3 0.01 -0.08 -0.06 -0.04 3.93 3.75 2kb8A12 SER 29 H 0.02 0.64 -0.53 -0.55 8.46 8.04 2kb8A12 SER 29 HA 0.01 0.15 0.87 -0.75 4.49 4.78 2kb8A12 SER 29 HB2 0.02 -0.01 0.11 -0.04 3.95 4.03 2kb8A12 SER 29 HB3 0.02 -0.22 0.03 -0.04 3.93 3.72 2kb8A12 THR 30 H 0.02 0.23 0.02 -0.55 8.28 8.00 2kb8A12 THR 30 HA 0.01 0.07 0.31 -0.75 4.39 4.03 2kb8A12 THR 30 HB 0.01 0.34 0.47 -0.04 4.32 5.10 2kb8A12 THR 30 HG23 0.01 -0.07 -0.27 -0.04 1.22 0.85 2kb8A12 ASN 31 H 0.02 -0.11 0.10 -0.55 8.53 8.00 2kb8A12 ASN 31 HA 0.02 0.17 0.62 -0.75 4.76 4.82 2kb8A12 ASN 31 HB2 0.01 0.02 0.10 -0.04 2.88 2.97 2kb8A12 ASN 31 HB3 0.01 0.08 -0.34 -0.04 2.79 2.50 2kb8A12 ASN 31 HD21 0.01 0.01 -0.14 -0.04 7.03 6.87 2kb8A12 ASN 31 HD22 0.01 0.04 -0.09 -0.04 7.74 7.66 2kb8A12 VAL 32 H 0.02 -0.17 0.12 -0.55 8.24 7.66 2kb8A12 VAL 32 HA 0.05 0.13 0.45 -0.75 4.13 4.01 2kb8A12 VAL 32 HB 0.04 0.28 -0.20 -0.04 2.12 2.20 2kb8A12 VAL 32 HG13 0.03 -0.03 -0.20 -0.04 0.97 0.73 2kb8A12 VAL 32 HG23 0.06 -0.06 -0.26 -0.04 0.95 0.65 2kb8A12 GLY 33 H 0.02 0.07 0.03 -0.55 8.43 8.01 2kb8A12 GLY 33 HA2 0.02 0.05 0.40 -0.51 4.01 3.96 2kb8A12 GLY 33 HA3 0.02 0.24 0.86 -0.51 4.01 4.63 2kb8A12 SER 34 H 0.04 0.22 -0.49 -0.55 8.46 7.68 2kb8A12 SER 34 HA 0.02 0.17 0.72 -0.75 4.49 4.65 2kb8A12 SER 34 HB2 0.02 0.01 0.07 -0.04 3.95 4.01 2kb8A12 SER 34 HB3 0.02 0.08 -0.19 -0.04 3.93 3.80 2kb8A12 ASN 35 H 0.03 0.15 0.06 -0.55 8.53 8.23 2kb8A12 ASN 35 HA 0.01 0.22 0.84 -0.75 4.76 5.07 2kb8A12 ASN 35 HB2 0.01 -0.03 -0.02 -0.04 2.88 2.80 2kb8A12 ASN 35 HB3 -0.01 0.08 0.00 -0.04 2.79 2.82 2kb8A12 ASN 35 HD21 -0.01 0.01 0.00 -0.04 7.03 7.00 2kb8A12 ASN 35 HD22 -0.00 0.01 -0.01 -0.04 7.74 7.70 2kb8A12 THR 36 H -0.02 0.11 0.09 -0.55 8.28 7.91 2kb8A12 THR 36 HA -0.03 -0.02 0.35 -0.75 4.39 3.93 2kb8A12 THR 36 HB -0.06 -0.03 0.16 -0.04 4.32 4.35 2kb8A12 THR 36 HG23 -0.08 -0.01 0.09 -0.04 1.22 1.18 2kb8A12 TYR 37 H 0.17 0.03 0.19 -0.55 8.29 8.13 2kb8A12 TYR 37 HA 0.00 0.06 0.19 -0.75 4.56 4.06 2kb8A12 TYR 37 HB2 0.00 0.01 0.10 -0.04 3.06 3.14 2kb8A12 TYR 37 HB3 0.01 0.05 0.16 -0.04 2.98 3.16 2kb8A12 TYR 37 HD2 0.00 0.01 0.05 -0.04 7.15 7.18 2kb8A12 TYR 37 HE2 0.01 0.00 0.00 -0.04 6.85 6.82