============================================================================= 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 -11.280 -10.680 -2.668 -99.200 -91.000 HIS 18 0.900 -7.802 -4.590 -5.916 -99.200 -91.000 PHE 23 1.000 -7.765 -1.005 7.584 -99.200 -91.000 TYR 37 0.840 2.874 10.459 26.258 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kb8A10 LYS 1 HA 0.02 -0.14 0.16 -0.75 4.32 3.61 2kb8A10 LYS 1 HB2 0.01 0.00 0.09 -0.04 1.87 1.93 2kb8A10 LYS 1 HB3 0.01 0.05 -0.01 -0.04 1.79 1.80 2kb8A10 LYS 1 HG2 0.01 -0.05 0.00 -0.04 1.46 1.38 2kb8A10 LYS 1 HG3 0.01 0.00 0.02 -0.04 1.46 1.45 2kb8A10 LYS 1 HD2 0.01 0.00 -0.03 -0.04 1.69 1.63 2kb8A10 LYS 1 HD3 0.00 -0.00 -0.01 -0.04 1.68 1.63 2kb8A10 LYS 1 HE2 0.01 0.01 0.01 -0.04 2.99 2.98 2kb8A10 LYS 1 HE3 0.00 0.01 -0.00 -0.04 2.99 2.95 2kb8A10 CYS 2 H 0.02 0.00 -0.03 -0.55 8.50 7.94 2kb8A10 CYS 2 HA 0.01 0.26 0.73 -0.75 4.58 4.82 2kb8A10 CYS 2 HB2 0.01 0.13 -0.02 -0.04 2.97 3.05 2kb8A10 CYS 2 HB3 0.01 -0.19 0.15 -0.04 2.97 2.89 2kb8A10 ASN 3 H 0.00 -0.12 0.12 -0.55 8.53 7.99 2kb8A10 ASN 3 HA 0.00 0.10 0.33 -0.75 4.76 4.43 2kb8A10 ASN 3 HB2 0.00 0.38 0.26 -0.04 2.88 3.48 2kb8A10 ASN 3 HB3 -0.00 -0.10 -0.31 -0.04 2.79 2.34 2kb8A10 ASN 3 HD21 -0.00 -0.02 0.03 -0.04 7.03 7.00 2kb8A10 ASN 3 HD22 0.00 0.08 0.08 -0.04 7.74 7.86 2kb8A10 THR 4 H -0.00 0.00 0.17 -0.55 8.28 7.90 2kb8A10 THR 4 HA -0.01 0.31 0.99 -0.75 4.39 4.93 2kb8A10 THR 4 HB -0.01 -0.25 0.28 -0.04 4.32 4.30 2kb8A10 THR 4 HG23 -0.01 0.05 0.07 -0.04 1.22 1.28 2kb8A10 ALA 5 H -0.01 0.38 0.13 -0.55 8.40 8.35 2kb8A10 ALA 5 HA -0.01 0.04 0.35 -0.75 4.34 3.97 2kb8A10 ALA 5 HB3 -0.01 0.07 0.10 -0.04 1.41 1.52 2kb8A10 THR 6 H -0.01 -0.00 -0.75 -0.55 8.28 6.96 2kb8A10 THR 6 HA -0.02 0.12 0.42 -0.75 4.39 4.15 2kb8A10 THR 6 HB -0.02 0.03 0.07 -0.04 4.32 4.36 2kb8A10 THR 6 HG23 -0.01 -0.02 0.03 -0.04 1.22 1.17 2kb8A10 CYS 7 H -0.02 0.26 0.10 -0.55 8.50 8.30 2kb8A10 CYS 7 HA -0.03 0.13 0.49 -0.75 4.58 4.41 2kb8A10 CYS 7 HB2 -0.02 0.07 0.14 -0.04 2.97 3.12 2kb8A10 CYS 7 HB3 -0.01 -0.09 0.31 -0.04 2.97 3.13 2kb8A10 ALA 8 H -0.02 0.57 -0.13 -0.55 8.40 8.27 2kb8A10 ALA 8 HA -0.00 0.07 0.41 -0.75 4.34 4.06 2kb8A10 ALA 8 HB3 -0.00 -0.00 0.04 -0.04 1.41 1.40 2kb8A10 THR 9 H -0.03 0.94 0.01 -0.55 8.28 8.66 2kb8A10 THR 9 HA -0.05 -0.01 0.36 -0.75 4.39 3.94 2kb8A10 THR 9 HB -0.04 0.10 0.23 -0.04 4.32 4.57 2kb8A10 THR 9 HG23 -0.05 -0.01 -0.05 -0.04 1.22 1.07 2kb8A10 GLN 10 H -0.06 0.34 -0.61 -0.55 8.47 7.59 2kb8A10 GLN 10 HA -0.11 0.02 0.44 -0.75 4.36 3.96 2kb8A10 GLN 10 HB2 -0.06 0.17 0.37 -0.04 2.15 2.59 2kb8A10 GLN 10 HB3 -0.07 -0.02 0.06 -0.04 2.02 1.95 2kb8A10 GLN 10 HG2 -0.05 -0.03 0.05 -0.04 2.40 2.32 2kb8A10 GLN 10 HG3 -0.07 -0.03 0.09 -0.04 2.39 2.34 2kb8A10 GLN 10 HE21 -0.03 -0.08 -0.07 -0.04 6.97 6.76 2kb8A10 GLN 10 HE22 -0.03 -0.02 -0.04 -0.04 7.69 7.56 2kb8A10 ARG 11 H -0.12 0.43 -0.26 -0.55 8.46 7.96 2kb8A10 ARG 11 HA -0.32 0.09 0.69 -0.75 4.34 4.06 2kb8A10 ARG 11 HB2 -0.04 0.06 0.15 -0.04 1.90 2.03 2kb8A10 ARG 11 HB3 -0.02 0.01 0.24 -0.04 1.80 1.99 2kb8A10 ARG 11 HG2 0.32 -0.00 -0.02 -0.04 1.67 1.92 2kb8A10 ARG 11 HG3 0.01 -0.04 0.10 -0.04 1.67 1.70 2kb8A10 ARG 11 HD2 0.06 -0.02 -0.02 -0.04 3.22 3.20 2kb8A10 ARG 11 HD3 0.13 0.02 -0.01 -0.04 3.22 3.33 2kb8A10 LEU 12 H -0.15 1.10 0.25 -0.55 8.37 9.02 2kb8A10 LEU 12 HA -0.02 0.00 0.37 -0.75 4.35 3.94 2kb8A10 LEU 12 HB2 -0.07 0.14 0.13 -0.04 1.64 1.80 2kb8A10 LEU 12 HB3 -0.04 -0.02 0.00 -0.04 1.64 1.55 2kb8A10 LEU 12 HG 0.03 -0.05 -0.06 -0.04 1.64 1.51 2kb8A10 LEU 12 HD13 0.16 -0.00 0.02 -0.04 0.93 1.06 2kb8A10 LEU 12 HD23 0.14 0.05 0.02 -0.04 0.89 1.06 2kb8A10 ALA 13 H -0.27 0.22 -0.91 -0.55 8.40 6.90 2kb8A10 ALA 13 HA -0.14 -0.02 0.49 -0.75 4.34 3.92 2kb8A10 ALA 13 HB3 -0.15 0.00 0.11 -0.04 1.41 1.34 2kb8A10 ASN 14 H -0.54 0.40 -0.21 -0.55 8.53 7.63 2kb8A10 ASN 14 HA -0.35 0.02 0.43 -0.75 4.76 4.10 2kb8A10 ASN 14 HB2 -0.46 0.11 0.29 -0.04 2.88 2.78 2kb8A10 ASN 14 HB3 -1.02 0.04 0.16 -0.04 2.79 1.93 2kb8A10 ASN 14 HD21 -0.19 0.01 0.09 -0.04 7.03 6.90 2kb8A10 ASN 14 HD22 -0.11 -0.01 0.05 -0.04 7.74 7.62 2kb8A10 PHE 15 H -1.11 0.39 -0.28 -0.55 8.34 6.79 2kb8A10 PHE 15 HA 0.00 0.05 0.55 -0.75 4.62 4.46 2kb8A10 PHE 15 HB2 -0.02 0.09 0.01 -0.04 3.15 3.19 2kb8A10 PHE 15 HB3 0.01 -0.03 0.10 -0.04 3.06 3.11 2kb8A10 PHE 15 HD2 -0.02 -0.02 -0.11 -0.04 7.28 7.08 2kb8A10 PHE 15 HE2 -0.02 -0.04 -0.11 -0.04 7.38 7.17 2kb8A10 PHE 15 HZ -0.02 -0.03 -0.03 -0.04 7.32 7.20 2kb8A10 LEU 16 H -0.13 0.20 -0.59 -0.55 8.37 7.30 2kb8A10 LEU 16 HA 0.01 -0.02 0.48 -0.75 4.35 4.06 2kb8A10 LEU 16 HB2 -0.10 0.10 0.45 -0.04 1.64 2.05 2kb8A10 LEU 16 HB3 -0.04 -0.04 0.09 -0.04 1.64 1.61 2kb8A10 LEU 16 HG -0.04 0.14 0.07 -0.04 1.64 1.77 2kb8A10 LEU 16 HD13 -0.07 -0.02 -0.14 -0.04 0.93 0.65 2kb8A10 LEU 16 HD23 -0.07 -0.02 0.02 -0.04 0.89 0.77 2kb8A10 VAL 17 H -0.06 0.58 0.05 -0.55 8.24 8.26 2kb8A10 VAL 17 HA 0.06 0.01 0.34 -0.75 4.13 3.78 2kb8A10 VAL 17 HB -0.05 0.08 0.14 -0.04 2.12 2.25 2kb8A10 VAL 17 HG13 0.12 -0.01 -0.03 -0.04 0.97 1.01 2kb8A10 VAL 17 HG23 -0.02 0.02 0.07 -0.04 0.95 0.97 2kb8A10 HIS 18 H 0.10 0.29 -0.39 -0.55 8.41 7.87 2kb8A10 HIS 18 HA 0.05 0.05 0.45 -0.75 4.63 4.43 2kb8A10 HIS 18 HB2 0.13 0.01 0.26 -0.04 3.26 3.61 2kb8A10 HIS 18 HB3 0.09 -0.03 0.03 -0.04 3.20 3.24 2kb8A10 HIS 18 HD2 0.03 -0.08 -0.19 -0.04 6.97 6.69 2kb8A10 HIS 18 HE1 0.05 -0.03 0.01 -0.04 7.75 7.74 2kb8A10 SER 19 H 0.21 0.66 0.09 -0.55 8.46 8.88 2kb8A10 SER 19 HA 0.12 -0.02 0.48 -0.75 4.49 4.32 2kb8A10 SER 19 HB2 0.15 -0.07 0.23 -0.04 3.95 4.22 2kb8A10 SER 19 HB3 0.10 0.05 0.22 -0.04 3.93 4.26 2kb8A10 SER 20 H 0.10 0.68 0.12 -0.55 8.46 8.81 2kb8A10 SER 20 HA 0.26 -0.09 0.35 -0.75 4.49 4.26 2kb8A10 SER 20 HB2 0.11 0.13 0.09 -0.04 3.95 4.24 2kb8A10 SER 20 HB3 0.17 -0.09 -0.01 -0.04 3.93 3.96 2kb8A10 ASN 21 H 0.13 0.40 -0.55 -0.55 8.53 7.97 2kb8A10 ASN 21 HA 0.08 -0.03 0.34 -0.75 4.76 4.40 2kb8A10 ASN 21 HB2 0.09 0.31 0.23 -0.04 2.88 3.46 2kb8A10 ASN 21 HB3 0.06 0.02 0.08 -0.04 2.79 2.90 2kb8A10 ASN 21 HD21 0.02 -0.00 -0.04 -0.04 7.03 6.96 2kb8A10 ASN 21 HD22 0.02 -0.04 0.02 -0.04 7.74 7.69 2kb8A10 ASN 22 H 0.11 0.47 -0.20 -0.55 8.53 8.37 2kb8A10 ASN 22 HA 0.04 0.03 0.54 -0.75 4.76 4.62 2kb8A10 ASN 22 HB2 0.08 0.10 0.26 -0.04 2.88 3.27 2kb8A10 ASN 22 HB3 0.10 -0.04 0.14 -0.04 2.79 2.94 2kb8A10 ASN 22 HD21 0.04 -0.02 -0.07 -0.04 7.03 6.94 2kb8A10 ASN 22 HD22 0.02 -0.01 -0.01 -0.04 7.74 7.71 2kb8A10 PHE 23 H 0.25 0.64 0.09 -0.55 8.34 8.77 2kb8A10 PHE 23 HA 0.02 -0.01 0.37 -0.75 4.62 4.24 2kb8A10 PHE 23 HB2 0.02 -0.04 0.08 -0.04 3.15 3.17 2kb8A10 PHE 23 HB3 0.03 0.07 0.07 -0.04 3.06 3.19 2kb8A10 PHE 23 HD2 0.02 0.07 0.04 -0.04 7.28 7.37 2kb8A10 PHE 23 HE2 0.01 -0.00 -0.04 -0.04 7.38 7.31 2kb8A10 PHE 23 HZ 0.01 -0.00 -0.03 -0.04 7.32 7.26 2kb8A10 GLY 24 H 0.08 0.76 -0.56 -0.55 8.43 8.17 2kb8A10 GLY 24 HA2 -0.56 -0.04 0.54 -0.51 4.01 3.44 2kb8A10 GLY 24 HA3 -0.11 0.09 0.27 -0.51 4.01 3.75 2kb8A10 ALA 25 H -0.05 0.45 -0.18 -0.55 8.40 8.08 2kb8A10 ALA 25 HA -0.05 0.00 0.43 -0.75 4.34 3.97 2kb8A10 ALA 25 HB3 -0.01 0.03 0.21 -0.04 1.41 1.60 2kb8A10 ILE 26 H -0.15 0.31 -0.65 -0.55 8.25 7.22 2kb8A10 ILE 26 HA -0.06 0.14 0.64 -0.75 4.18 4.14 2kb8A10 ILE 26 HB -0.13 0.11 0.13 -0.04 1.89 1.96 2kb8A10 ILE 26 HG12 -0.04 0.17 0.04 -0.04 1.49 1.61 2kb8A10 ILE 26 HG13 0.00 -0.06 -0.03 -0.04 1.21 1.08 2kb8A10 ILE 26 HG23 -0.03 -0.01 -0.00 -0.04 0.93 0.84 2kb8A10 ILE 26 HD13 -0.02 -0.02 -0.27 -0.04 0.88 0.53 2kb8A10 LEU 27 H -0.30 0.38 0.02 -0.55 8.37 7.93 2kb8A10 LEU 27 HA -0.14 -0.04 0.46 -0.75 4.35 3.88 2kb8A10 LEU 27 HB2 -0.42 0.10 0.31 -0.04 1.64 1.59 2kb8A10 LEU 27 HB3 -0.20 -0.03 0.10 -0.04 1.64 1.47 2kb8A10 LEU 27 HG -0.20 -0.07 0.10 -0.04 1.64 1.44 2kb8A10 LEU 27 HD13 -1.08 -0.03 0.07 -0.04 0.93 -0.16 2kb8A10 LEU 27 HD23 -0.23 -0.01 0.02 -0.04 0.89 0.63 2kb8A10 SER 28 H -0.11 0.18 -1.06 -0.55 8.46 6.93 2kb8A10 SER 28 HA -0.05 0.01 0.41 -0.75 4.49 4.11 2kb8A10 SER 28 HB2 -0.06 0.27 -0.04 -0.04 3.95 4.09 2kb8A10 SER 28 HB3 -0.03 -0.06 0.07 -0.04 3.93 3.86 2kb8A10 SER 29 H -0.06 0.40 -0.56 -0.55 8.46 7.69 2kb8A10 SER 29 HA -0.02 0.12 0.66 -0.75 4.49 4.49 2kb8A10 SER 29 HB2 -0.03 0.08 -0.02 -0.04 3.95 3.94 2kb8A10 SER 29 HB3 -0.02 -0.04 0.10 -0.04 3.93 3.93 2kb8A10 THR 30 H -0.05 0.14 -0.05 -0.55 8.28 7.77 2kb8A10 THR 30 HA -0.02 0.08 0.40 -0.75 4.39 4.10 2kb8A10 THR 30 HB -0.04 0.04 0.13 -0.04 4.32 4.41 2kb8A10 THR 30 HG23 -0.04 -0.04 0.22 -0.04 1.22 1.31 2kb8A10 ASN 31 H -0.02 0.05 0.05 -0.55 8.53 8.06 2kb8A10 ASN 31 HA -0.00 0.30 0.72 -0.75 4.76 5.02 2kb8A10 ASN 31 HB2 0.00 0.08 -0.24 -0.04 2.88 2.68 2kb8A10 ASN 31 HB3 0.00 -0.08 -0.19 -0.04 2.79 2.48 2kb8A10 ASN 31 HD21 0.00 0.03 0.30 -0.04 7.03 7.32 2kb8A10 ASN 31 HD22 0.01 0.01 0.11 -0.04 7.74 7.84 2kb8A10 VAL 32 H -0.01 0.07 -0.11 -0.55 8.24 7.63 2kb8A10 VAL 32 HA -0.01 0.11 0.26 -0.75 4.13 3.73 2kb8A10 VAL 32 HB -0.00 0.20 0.11 -0.04 2.12 2.39 2kb8A10 VAL 32 HG13 -0.01 -0.01 0.08 -0.04 0.97 1.00 2kb8A10 VAL 32 HG23 -0.01 -0.02 -0.33 -0.04 0.95 0.55 2kb8A10 GLY 33 H -0.00 -0.09 -0.86 -0.55 8.43 6.93 2kb8A10 GLY 33 HA2 0.01 0.06 0.28 -0.51 4.01 3.84 2kb8A10 GLY 33 HA3 0.01 0.06 0.45 -0.51 4.01 4.02 2kb8A10 SER 34 H 0.02 0.12 -0.05 -0.55 8.46 8.00 2kb8A10 SER 34 HA 0.02 0.07 0.41 -0.75 4.49 4.23 2kb8A10 SER 34 HB2 0.02 -0.02 -0.60 -0.04 3.95 3.31 2kb8A10 SER 34 HB3 0.04 0.03 0.07 -0.04 3.93 4.03 2kb8A10 ASN 35 H 0.02 0.10 0.05 -0.55 8.53 8.15 2kb8A10 ASN 35 HA 0.02 0.01 0.38 -0.75 4.76 4.42 2kb8A10 ASN 35 HB2 0.02 -0.04 -0.21 -0.04 2.88 2.61 2kb8A10 ASN 35 HB3 0.04 0.24 0.08 -0.04 2.79 3.11 2kb8A10 ASN 35 HD21 0.03 -0.00 -0.06 -0.04 7.03 6.96 2kb8A10 ASN 35 HD22 0.03 0.01 -0.07 -0.04 7.74 7.66 2kb8A10 THR 36 H 0.01 0.11 0.05 -0.55 8.28 7.91 2kb8A10 THR 36 HA 0.04 0.04 0.34 -0.75 4.39 4.05 2kb8A10 THR 36 HB -0.03 0.02 0.21 -0.04 4.32 4.48 2kb8A10 THR 36 HG23 -0.08 0.01 -0.01 -0.04 1.22 1.09 2kb8A10 TYR 37 H 0.26 0.30 0.26 -0.55 8.29 8.55 2kb8A10 TYR 37 HA 0.00 0.06 0.15 -0.75 4.56 4.02 2kb8A10 TYR 37 HB2 0.00 -0.01 0.09 -0.04 3.06 3.10 2kb8A10 TYR 37 HB3 0.00 0.12 0.17 -0.04 2.98 3.23 2kb8A10 TYR 37 HD2 0.00 0.02 0.05 -0.04 7.15 7.17 2kb8A10 TYR 37 HE2 0.00 -0.01 0.00 -0.04 6.85 6.80