============================================================================= 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 -10.932 -11.002 -2.973 -99.200 -91.000 HIS 18 0.900 -6.350 -5.283 -6.773 -99.200 -91.000 PHE 23 1.000 -11.513 3.836 -1.100 -99.200 -91.000 TYR 37 0.840 -26.380 5.459 -18.302 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kb8A4 LYS 1 HA 0.02 -0.17 0.15 -0.75 4.32 3.56 2kb8A4 LYS 1 HB2 0.01 0.04 0.02 -0.04 1.87 1.91 2kb8A4 LYS 1 HB3 0.01 0.05 -0.03 -0.04 1.79 1.78 2kb8A4 LYS 1 HG2 0.01 -0.10 -0.14 -0.04 1.46 1.18 2kb8A4 LYS 1 HG3 0.01 -0.01 -0.03 -0.04 1.46 1.39 2kb8A4 LYS 1 HD2 0.01 0.01 -0.03 -0.04 1.69 1.64 2kb8A4 LYS 1 HD3 0.01 0.05 -0.03 -0.04 1.68 1.66 2kb8A4 LYS 1 HE2 0.00 -0.07 -0.07 -0.04 2.99 2.81 2kb8A4 LYS 1 HE3 0.00 0.04 -0.03 -0.04 2.99 2.96 2kb8A4 CYS 2 H 0.02 -0.02 0.06 -0.55 8.50 8.02 2kb8A4 CYS 2 HA 0.03 0.15 0.36 -0.75 4.58 4.36 2kb8A4 CYS 2 HB2 0.02 0.11 0.07 -0.04 2.97 3.14 2kb8A4 CYS 2 HB3 0.01 -0.44 0.27 -0.04 2.97 2.77 2kb8A4 ASN 3 H 0.01 -0.20 0.00 -0.55 8.53 7.79 2kb8A4 ASN 3 HA 0.01 0.18 0.34 -0.75 4.76 4.53 2kb8A4 ASN 3 HB2 0.01 0.22 -0.52 -0.04 2.88 2.54 2kb8A4 ASN 3 HB3 0.00 -0.09 -0.08 -0.04 2.79 2.58 2kb8A4 ASN 3 HD21 0.00 -0.07 0.13 -0.04 7.03 7.04 2kb8A4 ASN 3 HD22 0.00 0.01 0.05 -0.04 7.74 7.77 2kb8A4 THR 4 H 0.00 -0.01 0.19 -0.55 8.28 7.92 2kb8A4 THR 4 HA -0.00 0.31 0.96 -0.75 4.39 4.91 2kb8A4 THR 4 HB -0.01 0.04 0.10 -0.04 4.32 4.42 2kb8A4 THR 4 HG23 -0.00 0.05 -0.18 -0.04 1.22 1.05 2kb8A4 ALA 5 H -0.00 0.35 0.14 -0.55 8.40 8.33 2kb8A4 ALA 5 HA -0.01 0.02 0.33 -0.75 4.34 3.93 2kb8A4 ALA 5 HB3 -0.01 0.07 0.09 -0.04 1.41 1.51 2kb8A4 THR 6 H -0.01 -0.05 -0.89 -0.55 8.28 6.78 2kb8A4 THR 6 HA -0.02 0.14 0.50 -0.75 4.39 4.25 2kb8A4 THR 6 HB -0.01 0.04 0.04 -0.04 4.32 4.34 2kb8A4 THR 6 HG23 -0.01 -0.03 0.01 -0.04 1.22 1.15 2kb8A4 CYS 7 H -0.01 0.56 0.10 -0.55 8.50 8.60 2kb8A4 CYS 7 HA -0.03 0.21 0.66 -0.75 4.58 4.67 2kb8A4 CYS 7 HB2 -0.01 0.08 0.10 -0.04 2.97 3.10 2kb8A4 CYS 7 HB3 -0.01 -0.24 0.32 -0.04 2.97 3.01 2kb8A4 ALA 8 H -0.01 0.14 0.13 -0.55 8.40 8.12 2kb8A4 ALA 8 HA 0.00 0.10 0.41 -0.75 4.34 4.10 2kb8A4 ALA 8 HB3 0.00 0.02 0.09 -0.04 1.41 1.48 2kb8A4 THR 9 H -0.03 0.23 -0.34 -0.55 8.28 7.59 2kb8A4 THR 9 HA -0.05 0.03 0.40 -0.75 4.39 4.01 2kb8A4 THR 9 HB -0.04 0.12 0.17 -0.04 4.32 4.53 2kb8A4 THR 9 HG23 -0.04 -0.02 -0.04 -0.04 1.22 1.08 2kb8A4 GLN 10 H -0.06 0.24 -0.40 -0.55 8.47 7.70 2kb8A4 GLN 10 HA -0.11 0.01 0.43 -0.75 4.36 3.92 2kb8A4 GLN 10 HB2 -0.06 0.31 0.31 -0.04 2.15 2.68 2kb8A4 GLN 10 HB3 -0.07 -0.01 0.17 -0.04 2.02 2.07 2kb8A4 GLN 10 HG2 -0.06 -0.02 0.06 -0.04 2.40 2.34 2kb8A4 GLN 10 HG3 -0.09 -0.05 0.17 -0.04 2.39 2.38 2kb8A4 GLN 10 HE21 -0.04 -0.01 0.03 -0.04 6.97 6.91 2kb8A4 GLN 10 HE22 -0.04 -0.01 0.03 -0.04 7.69 7.64 2kb8A4 ARG 11 H -0.13 0.43 -0.49 -0.55 8.46 7.72 2kb8A4 ARG 11 HA -0.34 0.11 0.69 -0.75 4.34 4.05 2kb8A4 ARG 11 HB2 -0.03 0.00 -0.03 -0.04 1.90 1.79 2kb8A4 ARG 11 HB3 -0.03 0.02 0.15 -0.04 1.80 1.90 2kb8A4 ARG 11 HG2 0.42 0.01 -0.04 -0.04 1.67 2.02 2kb8A4 ARG 11 HG3 0.22 0.00 0.08 -0.04 1.67 1.93 2kb8A4 ARG 11 HD2 0.07 -0.09 -0.06 -0.04 3.22 3.11 2kb8A4 ARG 11 HD3 0.15 0.03 -0.02 -0.04 3.22 3.34 2kb8A4 LEU 12 H -0.20 1.00 0.25 -0.55 8.37 8.88 2kb8A4 LEU 12 HA -0.17 0.03 0.46 -0.75 4.35 3.91 2kb8A4 LEU 12 HB2 -0.09 0.18 0.27 -0.04 1.64 1.96 2kb8A4 LEU 12 HB3 -0.05 -0.02 0.03 -0.04 1.64 1.55 2kb8A4 LEU 12 HG 0.02 -0.05 -0.02 -0.04 1.64 1.55 2kb8A4 LEU 12 HD13 0.11 -0.00 0.04 -0.04 0.93 1.04 2kb8A4 LEU 12 HD23 0.09 0.03 0.02 -0.04 0.89 0.99 2kb8A4 ALA 13 H -0.24 0.80 -0.08 -0.55 8.40 8.33 2kb8A4 ALA 13 HA -0.11 0.00 0.47 -0.75 4.34 3.94 2kb8A4 ALA 13 HB3 -0.12 0.00 0.09 -0.04 1.41 1.34 2kb8A4 ASN 14 H -0.51 0.23 -0.64 -0.55 8.53 7.07 2kb8A4 ASN 14 HA -0.30 0.02 0.40 -0.75 4.76 4.13 2kb8A4 ASN 14 HB2 -0.44 0.29 0.30 -0.04 2.88 2.99 2kb8A4 ASN 14 HB3 -0.88 0.07 0.15 -0.04 2.79 2.08 2kb8A4 ASN 14 HD21 -0.12 -0.04 -0.12 -0.04 7.03 6.71 2kb8A4 ASN 14 HD22 -0.14 -0.01 0.01 -0.04 7.74 7.56 2kb8A4 PHE 15 H -1.05 0.42 -0.22 -0.55 8.34 6.93 2kb8A4 PHE 15 HA 0.05 -0.01 0.60 -0.75 4.62 4.51 2kb8A4 PHE 15 HB2 0.02 0.09 0.03 -0.04 3.15 3.25 2kb8A4 PHE 15 HB3 0.04 -0.04 0.12 -0.04 3.06 3.13 2kb8A4 PHE 15 HD2 -0.00 -0.04 -0.10 -0.04 7.28 7.09 2kb8A4 PHE 15 HE2 -0.01 -0.06 -0.09 -0.04 7.38 7.18 2kb8A4 PHE 15 HZ -0.01 -0.08 -0.01 -0.04 7.32 7.18 2kb8A4 LEU 16 H -0.08 0.34 -0.32 -0.55 8.37 7.76 2kb8A4 LEU 16 HA 0.07 0.01 0.37 -0.75 4.35 4.05 2kb8A4 LEU 16 HB2 -0.05 0.26 0.28 -0.04 1.64 2.08 2kb8A4 LEU 16 HB3 -0.03 0.01 0.20 -0.04 1.64 1.78 2kb8A4 LEU 16 HG -0.01 -0.03 -0.01 -0.04 1.64 1.55 2kb8A4 LEU 16 HD13 0.03 -0.00 -0.10 -0.04 0.93 0.81 2kb8A4 LEU 16 HD23 0.03 -0.01 -0.01 -0.04 0.89 0.85 2kb8A4 VAL 17 H -0.01 0.56 -0.04 -0.55 8.24 8.20 2kb8A4 VAL 17 HA 0.06 0.04 0.43 -0.75 4.13 3.90 2kb8A4 VAL 17 HB 0.01 0.11 0.12 -0.04 2.12 2.32 2kb8A4 VAL 17 HG13 0.12 -0.01 -0.10 -0.04 0.97 0.94 2kb8A4 VAL 17 HG23 0.00 -0.01 0.03 -0.04 0.95 0.93 2kb8A4 HIS 18 H 0.17 0.24 -0.42 -0.55 8.41 7.86 2kb8A4 HIS 18 HA 0.02 0.09 0.44 -0.75 4.63 4.43 2kb8A4 HIS 18 HB2 0.12 0.27 0.35 -0.04 3.26 3.96 2kb8A4 HIS 18 HB3 0.08 -0.06 0.02 -0.04 3.20 3.20 2kb8A4 HIS 18 HD2 0.01 -0.06 -0.25 -0.04 6.97 6.62 2kb8A4 HIS 18 HE1 0.02 -0.02 -0.01 -0.04 7.75 7.70 2kb8A4 SER 19 H 0.26 0.21 0.17 -0.55 8.46 8.55 2kb8A4 SER 19 HA 0.15 -0.10 0.37 -0.75 4.49 4.15 2kb8A4 SER 19 HB2 0.20 -0.12 0.23 -0.04 3.95 4.22 2kb8A4 SER 19 HB3 0.16 0.13 0.10 -0.04 3.93 4.28 2kb8A4 SER 20 H 0.13 0.35 -0.62 -0.55 8.46 7.78 2kb8A4 SER 20 HA 0.21 -0.00 0.46 -0.75 4.49 4.40 2kb8A4 SER 20 HB2 0.10 -0.05 0.12 -0.04 3.95 4.07 2kb8A4 SER 20 HB3 0.09 0.26 0.15 -0.04 3.93 4.39 2kb8A4 ASN 21 H 0.03 0.39 -0.03 -0.55 8.53 8.36 2kb8A4 ASN 21 HA -0.26 0.06 0.63 -0.75 4.76 4.43 2kb8A4 ASN 21 HB2 -0.03 0.02 0.16 -0.04 2.88 2.99 2kb8A4 ASN 21 HB3 -0.08 0.04 0.16 -0.04 2.79 2.86 2kb8A4 ASN 21 HD21 -0.04 -0.00 -0.02 -0.04 7.03 6.93 2kb8A4 ASN 21 HD22 -0.06 -0.02 0.01 -0.04 7.74 7.64 2kb8A4 ASN 22 H -0.07 0.33 -0.79 -0.55 8.53 7.45 2kb8A4 ASN 22 HA -0.17 0.12 0.66 -0.75 4.76 4.61 2kb8A4 ASN 22 HB2 -0.01 -0.09 -0.47 -0.04 2.88 2.28 2kb8A4 ASN 22 HB3 0.07 0.03 -0.02 -0.04 2.79 2.82 2kb8A4 ASN 22 HD21 -0.08 0.02 -0.10 -0.04 7.03 6.83 2kb8A4 ASN 22 HD22 -0.01 -0.00 -0.10 -0.04 7.74 7.58 2kb8A4 PHE 23 H 0.14 0.38 0.09 -0.55 8.34 8.40 2kb8A4 PHE 23 HA -0.01 0.02 0.35 -0.75 4.62 4.23 2kb8A4 PHE 23 HB2 -0.00 0.00 0.10 -0.04 3.15 3.21 2kb8A4 PHE 23 HB3 0.00 0.08 0.20 -0.04 3.06 3.30 2kb8A4 PHE 23 HD2 0.01 0.10 -0.14 -0.04 7.28 7.21 2kb8A4 PHE 23 HE2 0.01 0.07 0.07 -0.04 7.38 7.48 2kb8A4 PHE 23 HZ 0.00 -0.02 0.02 -0.04 7.32 7.28 2kb8A4 GLY 24 H -1.55 0.11 -0.79 -0.55 8.43 5.65 2kb8A4 GLY 24 HA2 -0.15 0.10 0.62 -0.51 4.01 4.08 2kb8A4 GLY 24 HA3 -0.66 0.06 0.18 -0.51 4.01 3.09 2kb8A4 ALA 25 H -0.36 0.16 -0.31 -0.55 8.40 7.34 2kb8A4 ALA 25 HA -0.13 0.05 0.49 -0.75 4.34 3.99 2kb8A4 ALA 25 HB3 -0.17 -0.02 0.27 -0.04 1.41 1.45 2kb8A4 ILE 26 H -0.11 0.51 -0.29 -0.55 8.25 7.81 2kb8A4 ILE 26 HA -0.05 0.20 0.59 -0.75 4.18 4.16 2kb8A4 ILE 26 HB -0.01 0.02 0.01 -0.04 1.89 1.87 2kb8A4 ILE 26 HG12 -0.05 0.21 -0.26 -0.04 1.49 1.35 2kb8A4 ILE 26 HG13 -0.02 -0.04 -0.12 -0.04 1.21 0.99 2kb8A4 ILE 26 HG23 -0.02 -0.00 -0.06 -0.04 0.93 0.80 2kb8A4 ILE 26 HD13 -0.09 0.00 -0.26 -0.04 0.88 0.49 2kb8A4 LEU 27 H -0.02 0.34 -0.13 -0.55 8.37 8.01 2kb8A4 LEU 27 HA 0.01 -0.05 0.33 -0.75 4.35 3.88 2kb8A4 LEU 27 HB2 0.02 0.17 0.25 -0.04 1.64 2.04 2kb8A4 LEU 27 HB3 0.03 -0.02 0.05 -0.04 1.64 1.66 2kb8A4 LEU 27 HG 0.06 -0.04 0.10 -0.04 1.64 1.71 2kb8A4 LEU 27 HD13 0.15 0.04 0.04 -0.04 0.93 1.11 2kb8A4 LEU 27 HD23 0.03 -0.03 0.03 -0.04 0.89 0.89 2kb8A4 SER 28 H -0.05 0.07 -1.22 -0.55 8.46 6.71 2kb8A4 SER 28 HA -0.02 0.01 0.41 -0.75 4.49 4.13 2kb8A4 SER 28 HB2 -0.07 0.11 -0.04 -0.04 3.95 3.91 2kb8A4 SER 28 HB3 -0.05 -0.08 0.06 -0.04 3.93 3.83 2kb8A4 SER 29 H -0.02 0.72 -0.65 -0.55 8.46 7.96 2kb8A4 SER 29 HA -0.02 0.01 0.43 -0.75 4.49 4.16 2kb8A4 SER 29 HB2 -0.03 0.05 0.07 -0.04 3.95 4.00 2kb8A4 SER 29 HB3 -0.02 -0.08 0.14 -0.04 3.93 3.94 2kb8A4 THR 30 H -0.01 0.00 0.02 -0.55 8.28 7.75 2kb8A4 THR 30 HA -0.01 0.23 0.92 -0.75 4.39 4.77 2kb8A4 THR 30 HB -0.01 0.17 -0.23 -0.04 4.32 4.22 2kb8A4 THR 30 HG23 0.00 -0.03 0.07 -0.04 1.22 1.22 2kb8A4 ASN 31 H -0.00 -0.02 0.17 -0.55 8.53 8.13 2kb8A4 ASN 31 HA 0.00 0.12 0.33 -0.75 4.76 4.46 2kb8A4 ASN 31 HB2 0.00 0.32 0.34 -0.04 2.88 3.50 2kb8A4 ASN 31 HB3 0.00 -0.10 -0.40 -0.04 2.79 2.25 2kb8A4 ASN 31 HD21 0.01 0.10 0.08 -0.04 7.03 7.18 2kb8A4 ASN 31 HD22 0.02 0.01 0.04 -0.04 7.74 7.77 2kb8A4 VAL 32 H 0.01 0.02 0.14 -0.55 8.24 7.86 2kb8A4 VAL 32 HA 0.01 0.09 0.35 -0.75 4.13 3.82 2kb8A4 VAL 32 HB 0.01 0.23 0.28 -0.04 2.12 2.60 2kb8A4 VAL 32 HG13 0.01 0.00 0.13 -0.04 0.97 1.07 2kb8A4 VAL 32 HG23 0.00 -0.01 -0.28 -0.04 0.95 0.62 2kb8A4 GLY 33 H 0.01 -0.12 -0.59 -0.55 8.43 7.19 2kb8A4 GLY 33 HA2 0.01 0.25 0.80 -0.51 4.01 4.56 2kb8A4 GLY 33 HA3 0.02 -0.05 0.27 -0.51 4.01 3.74 2kb8A4 SER 34 H 0.03 0.03 0.12 -0.55 8.46 8.09 2kb8A4 SER 34 HA 0.03 0.23 0.83 -0.75 4.49 4.82 2kb8A4 SER 34 HB2 0.07 0.02 0.02 -0.04 3.95 4.02 2kb8A4 SER 34 HB3 0.06 0.05 0.03 -0.04 3.93 4.03 2kb8A4 ASN 35 H 0.03 -0.15 0.06 -0.55 8.53 7.93 2kb8A4 ASN 35 HA 0.00 0.04 0.27 -0.75 4.76 4.32 2kb8A4 ASN 35 HB2 0.00 -0.15 -0.56 -0.04 2.88 2.13 2kb8A4 ASN 35 HB3 -0.01 0.24 -0.04 -0.04 2.79 2.94 2kb8A4 ASN 35 HD21 -0.02 0.06 0.02 -0.04 7.03 7.04 2kb8A4 ASN 35 HD22 -0.02 0.08 0.06 -0.04 7.74 7.81 2kb8A4 THR 36 H -0.07 0.10 0.10 -0.55 8.28 7.87 2kb8A4 THR 36 HA -0.35 -0.04 0.33 -0.75 4.39 3.56 2kb8A4 THR 36 HB -0.17 0.01 0.07 -0.04 4.32 4.19 2kb8A4 THR 36 HG23 -0.11 0.00 0.09 -0.04 1.22 1.16 2kb8A4 TYR 37 H -0.64 0.04 0.14 -0.55 8.29 7.28 2kb8A4 TYR 37 HA 0.00 0.16 0.25 -0.75 4.56 4.22 2kb8A4 TYR 37 HB2 0.00 -0.01 0.07 -0.04 3.06 3.08 2kb8A4 TYR 37 HB3 0.00 0.04 0.06 -0.04 2.98 3.04 2kb8A4 TYR 37 HD2 0.00 0.03 0.01 -0.04 7.15 7.15 2kb8A4 TYR 37 HE2 0.00 -0.00 -0.01 -0.04 6.85 6.80