============================================================================= 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 -10.665 -10.486 -3.662 -99.200 -91.000 HIS 18 0.900 -7.191 -3.773 -5.665 -99.200 -91.000 PHE 23 1.000 -8.345 1.775 6.538 -99.200 -91.000 TYR 37 0.840 -21.648 19.914 -0.304 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kb8A9 LYS 1 HA 0.00 -0.11 0.19 -0.75 4.32 3.64 2kb8A9 LYS 1 HB2 0.00 0.01 0.04 -0.04 1.87 1.88 2kb8A9 LYS 1 HB3 0.00 0.04 -0.01 -0.04 1.79 1.79 2kb8A9 LYS 1 HG2 0.00 0.12 -0.18 -0.04 1.46 1.36 2kb8A9 LYS 1 HG3 0.00 -0.13 0.01 -0.04 1.46 1.31 2kb8A9 LYS 1 HD2 0.00 0.03 -0.01 -0.04 1.69 1.67 2kb8A9 LYS 1 HD3 0.00 0.04 -0.05 -0.04 1.68 1.63 2kb8A9 LYS 1 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.93 2kb8A9 LYS 1 HE3 0.00 0.04 -0.02 -0.04 2.99 2.97 2kb8A9 CYS 2 H 0.00 -0.01 0.01 -0.55 8.50 7.96 2kb8A9 CYS 2 HA -0.00 0.33 0.89 -0.75 4.58 5.04 2kb8A9 CYS 2 HB2 -0.00 -0.18 0.29 -0.04 2.97 3.04 2kb8A9 CYS 2 HB3 -0.00 -0.10 0.25 -0.04 2.97 3.08 2kb8A9 ASN 3 H -0.00 -0.19 0.23 -0.55 8.53 8.03 2kb8A9 ASN 3 HA 0.00 0.30 0.69 -0.75 4.76 4.99 2kb8A9 ASN 3 HB2 -0.00 0.22 -0.11 -0.04 2.88 2.94 2kb8A9 ASN 3 HB3 -0.00 -0.12 -0.03 -0.04 2.79 2.59 2kb8A9 ASN 3 HD21 -0.00 -0.01 -0.05 -0.04 7.03 6.92 2kb8A9 ASN 3 HD22 -0.00 0.06 0.03 -0.04 7.74 7.79 2kb8A9 THR 4 H -0.00 -0.04 0.17 -0.55 8.28 7.85 2kb8A9 THR 4 HA 0.00 0.05 0.43 -0.75 4.39 4.12 2kb8A9 THR 4 HB 0.00 0.07 0.52 -0.04 4.32 4.87 2kb8A9 THR 4 HG23 0.01 0.01 0.01 -0.04 1.22 1.21 2kb8A9 ALA 5 H -0.00 0.55 0.22 -0.55 8.40 8.62 2kb8A9 ALA 5 HA -0.01 0.05 0.35 -0.75 4.34 3.98 2kb8A9 ALA 5 HB3 -0.00 0.06 0.09 -0.04 1.41 1.51 2kb8A9 THR 6 H -0.01 -0.17 -1.22 -0.55 8.28 6.34 2kb8A9 THR 6 HA -0.02 0.25 0.59 -0.75 4.39 4.46 2kb8A9 THR 6 HB -0.01 0.15 0.04 -0.04 4.32 4.46 2kb8A9 THR 6 HG23 -0.01 0.03 -0.13 -0.04 1.22 1.08 2kb8A9 CYS 7 H -0.01 -0.05 0.14 -0.55 8.50 8.04 2kb8A9 CYS 7 HA -0.02 0.14 0.39 -0.75 4.58 4.34 2kb8A9 CYS 7 HB2 -0.00 -0.28 0.24 -0.04 2.97 2.88 2kb8A9 CYS 7 HB3 -0.00 0.10 0.04 -0.04 2.97 3.07 2kb8A9 ALA 8 H -0.01 0.18 -0.26 -0.55 8.40 7.76 2kb8A9 ALA 8 HA 0.00 0.08 0.53 -0.75 4.34 4.20 2kb8A9 ALA 8 HB3 0.01 -0.05 0.02 -0.04 1.41 1.34 2kb8A9 THR 9 H -0.02 0.35 -0.20 -0.55 8.28 7.86 2kb8A9 THR 9 HA -0.05 -0.03 0.29 -0.75 4.39 3.85 2kb8A9 THR 9 HB -0.02 0.05 0.25 -0.04 4.32 4.56 2kb8A9 THR 9 HG23 -0.03 0.03 0.02 -0.04 1.22 1.20 2kb8A9 GLN 10 H -0.05 0.37 -0.79 -0.55 8.47 7.45 2kb8A9 GLN 10 HA -0.09 0.05 0.44 -0.75 4.36 4.00 2kb8A9 GLN 10 HB2 -0.05 0.04 0.05 -0.04 2.15 2.16 2kb8A9 GLN 10 HB3 -0.05 0.16 0.12 -0.04 2.02 2.20 2kb8A9 GLN 10 HG2 -0.05 -0.01 -0.02 -0.04 2.40 2.28 2kb8A9 GLN 10 HG3 -0.08 -0.03 -0.01 -0.04 2.39 2.23 2kb8A9 GLN 10 HE21 -0.03 0.00 -0.00 -0.04 6.97 6.90 2kb8A9 GLN 10 HE22 -0.03 -0.00 -0.00 -0.04 7.69 7.61 2kb8A9 ARG 11 H -0.10 0.45 -0.03 -0.55 8.46 8.23 2kb8A9 ARG 11 HA -0.31 0.10 0.68 -0.75 4.34 4.05 2kb8A9 ARG 11 HB2 -0.01 0.01 0.14 -0.04 1.90 2.00 2kb8A9 ARG 11 HB3 -0.03 0.09 0.33 -0.04 1.80 2.15 2kb8A9 ARG 11 HG2 0.26 -0.00 -0.23 -0.04 1.67 1.66 2kb8A9 ARG 11 HG3 0.34 -0.03 0.02 -0.04 1.67 1.95 2kb8A9 ARG 11 HD2 0.24 -0.00 -0.02 -0.04 3.22 3.40 2kb8A9 ARG 11 HD3 0.14 0.01 0.02 -0.04 3.22 3.36 2kb8A9 LEU 12 H -0.15 1.06 0.17 -0.55 8.37 8.90 2kb8A9 LEU 12 HA -0.07 0.02 0.35 -0.75 4.35 3.90 2kb8A9 LEU 12 HB2 -0.06 0.13 -0.15 -0.04 1.64 1.53 2kb8A9 LEU 12 HB3 -0.03 -0.00 -0.08 -0.04 1.64 1.49 2kb8A9 LEU 12 HG 0.03 -0.05 -0.14 -0.04 1.64 1.44 2kb8A9 LEU 12 HD13 0.12 0.00 -0.01 -0.04 0.93 1.00 2kb8A9 LEU 12 HD23 0.09 0.05 -0.01 -0.04 0.89 0.98 2kb8A9 ALA 13 H -0.25 0.27 -0.77 -0.55 8.40 7.10 2kb8A9 ALA 13 HA -0.12 -0.02 0.45 -0.75 4.34 3.89 2kb8A9 ALA 13 HB3 -0.14 -0.00 0.14 -0.04 1.41 1.37 2kb8A9 ASN 14 H -0.51 0.36 -0.24 -0.55 8.53 7.59 2kb8A9 ASN 14 HA -0.31 0.04 0.41 -0.75 4.76 4.15 2kb8A9 ASN 14 HB2 -0.45 0.11 0.25 -0.04 2.88 2.75 2kb8A9 ASN 14 HB3 -1.03 0.05 0.13 -0.04 2.79 1.90 2kb8A9 ASN 14 HD21 0.27 0.01 0.02 -0.04 7.03 7.28 2kb8A9 ASN 14 HD22 0.05 -0.01 0.02 -0.04 7.74 7.76 2kb8A9 PHE 15 H -1.08 0.39 -0.29 -0.55 8.34 6.80 2kb8A9 PHE 15 HA 0.01 0.06 0.62 -0.75 4.62 4.56 2kb8A9 PHE 15 HB2 0.01 0.08 0.01 -0.04 3.15 3.21 2kb8A9 PHE 15 HB3 0.02 -0.02 0.11 -0.04 3.06 3.13 2kb8A9 PHE 15 HD2 -0.02 -0.03 -0.17 -0.04 7.28 7.02 2kb8A9 PHE 15 HE2 -0.02 -0.05 -0.09 -0.04 7.38 7.18 2kb8A9 PHE 15 HZ -0.01 -0.05 0.02 -0.04 7.32 7.24 2kb8A9 LEU 16 H -0.11 0.26 -0.49 -0.55 8.37 7.48 2kb8A9 LEU 16 HA 0.07 -0.02 0.50 -0.75 4.35 4.14 2kb8A9 LEU 16 HB2 -0.07 0.14 0.43 -0.04 1.64 2.10 2kb8A9 LEU 16 HB3 -0.02 -0.01 0.07 -0.04 1.64 1.64 2kb8A9 LEU 16 HG 0.03 -0.07 0.09 -0.04 1.64 1.65 2kb8A9 LEU 16 HD13 0.01 -0.01 -0.10 -0.04 0.93 0.79 2kb8A9 LEU 16 HD23 -0.00 -0.01 -0.01 -0.04 0.89 0.82 2kb8A9 VAL 17 H -0.03 0.51 -0.10 -0.55 8.24 8.07 2kb8A9 VAL 17 HA 0.04 0.07 0.52 -0.75 4.13 4.01 2kb8A9 VAL 17 HB -0.01 0.08 0.10 -0.04 2.12 2.26 2kb8A9 VAL 17 HG13 0.08 -0.01 -0.02 -0.04 0.97 0.98 2kb8A9 VAL 17 HG23 -0.03 -0.02 0.02 -0.04 0.95 0.88 2kb8A9 HIS 18 H 0.14 0.22 -0.24 -0.55 8.41 7.99 2kb8A9 HIS 18 HA 0.02 0.11 0.52 -0.75 4.63 4.52 2kb8A9 HIS 18 HB2 0.13 0.03 0.28 -0.04 3.26 3.66 2kb8A9 HIS 18 HB3 0.07 -0.01 0.01 -0.04 3.20 3.22 2kb8A9 HIS 18 HD2 0.01 -0.06 -0.28 -0.04 6.97 6.59 2kb8A9 HIS 18 HE1 0.04 -0.02 0.00 -0.04 7.75 7.73 2kb8A9 SER 19 H 0.20 0.56 0.07 -0.55 8.46 8.74 2kb8A9 SER 19 HA 0.10 0.03 0.48 -0.75 4.49 4.34 2kb8A9 SER 19 HB2 0.17 -0.06 0.23 -0.04 3.95 4.25 2kb8A9 SER 19 HB3 0.13 0.01 0.17 -0.04 3.93 4.20 2kb8A9 SER 20 H 0.11 0.37 -0.06 -0.55 8.46 8.33 2kb8A9 SER 20 HA 0.25 -0.01 0.42 -0.75 4.49 4.39 2kb8A9 SER 20 HB2 0.11 0.01 0.28 -0.04 3.95 4.31 2kb8A9 SER 20 HB3 0.08 0.09 0.15 -0.04 3.93 4.21 2kb8A9 ASN 21 H 0.01 0.27 -0.58 -0.55 8.53 7.69 2kb8A9 ASN 21 HA -0.30 -0.04 0.34 -0.75 4.76 4.01 2kb8A9 ASN 21 HB2 -0.04 0.07 0.19 -0.04 2.88 3.06 2kb8A9 ASN 21 HB3 -0.03 0.15 0.12 -0.04 2.79 2.99 2kb8A9 ASN 21 HD21 -0.06 0.05 0.02 -0.04 7.03 7.00 2kb8A9 ASN 21 HD22 -0.08 -0.04 0.00 -0.04 7.74 7.58 2kb8A9 ASN 22 H -0.02 0.39 -0.98 -0.55 8.53 7.37 2kb8A9 ASN 22 HA -0.04 0.03 0.35 -0.75 4.76 4.35 2kb8A9 ASN 22 HB2 0.05 0.12 0.24 -0.04 2.88 3.25 2kb8A9 ASN 22 HB3 0.14 -0.07 0.25 -0.04 2.79 3.07 2kb8A9 ASN 22 HD21 0.06 -0.02 -0.01 -0.04 7.03 7.02 2kb8A9 ASN 22 HD22 0.10 0.02 0.05 -0.04 7.74 7.87 2kb8A9 PHE 23 H 0.25 0.26 0.04 -0.55 8.34 8.34 2kb8A9 PHE 23 HA 0.00 0.02 0.39 -0.75 4.62 4.27 2kb8A9 PHE 23 HB2 0.00 -0.01 0.10 -0.04 3.15 3.20 2kb8A9 PHE 23 HB3 0.01 0.02 0.15 -0.04 3.06 3.20 2kb8A9 PHE 23 HD2 0.01 -0.04 -0.07 -0.04 7.28 7.13 2kb8A9 PHE 23 HE2 0.01 -0.04 0.01 -0.04 7.38 7.32 2kb8A9 PHE 23 HZ 0.01 -0.03 -0.03 -0.04 7.32 7.23 2kb8A9 GLY 24 H -1.10 0.20 -0.80 -0.55 8.43 6.19 2kb8A9 GLY 24 HA2 -0.38 0.00 0.46 -0.51 4.01 3.58 2kb8A9 GLY 24 HA3 -0.60 0.05 0.27 -0.51 4.01 3.23 2kb8A9 ALA 25 H -0.22 0.91 0.08 -0.55 8.40 8.62 2kb8A9 ALA 25 HA -0.08 0.01 0.45 -0.75 4.34 3.96 2kb8A9 ALA 25 HB3 -0.08 0.02 0.13 -0.04 1.41 1.44 2kb8A9 ILE 26 H -0.06 0.27 -0.44 -0.55 8.25 7.48 2kb8A9 ILE 26 HA -0.02 0.17 0.64 -0.75 4.18 4.21 2kb8A9 ILE 26 HB 0.04 0.02 0.10 -0.04 1.89 2.01 2kb8A9 ILE 26 HG12 -0.00 0.31 0.03 -0.04 1.49 1.78 2kb8A9 ILE 26 HG13 0.01 -0.05 -0.05 -0.04 1.21 1.08 2kb8A9 ILE 26 HG23 0.01 -0.00 -0.03 -0.04 0.93 0.86 2kb8A9 ILE 26 HD13 -0.03 -0.02 -0.27 -0.04 0.88 0.52 2kb8A9 LEU 27 H 0.01 0.66 0.05 -0.55 8.37 8.54 2kb8A9 LEU 27 HA 0.04 -0.09 0.35 -0.75 4.35 3.90 2kb8A9 LEU 27 HB2 0.01 0.17 0.30 -0.04 1.64 2.08 2kb8A9 LEU 27 HB3 0.05 -0.04 0.04 -0.04 1.64 1.65 2kb8A9 LEU 27 HG 0.35 -0.03 -0.02 -0.04 1.64 1.90 2kb8A9 LEU 27 HD13 0.10 -0.03 0.04 -0.04 0.93 1.00 2kb8A9 LEU 27 HD23 0.14 -0.02 0.09 -0.04 0.89 1.05 2kb8A9 SER 28 H -0.03 0.19 -1.09 -0.55 8.46 6.99 2kb8A9 SER 28 HA -0.01 -0.03 0.33 -0.75 4.49 4.03 2kb8A9 SER 28 HB2 -0.03 0.37 -0.11 -0.04 3.95 4.14 2kb8A9 SER 28 HB3 -0.02 -0.07 0.03 -0.04 3.93 3.83 2kb8A9 SER 29 H -0.00 1.05 -0.56 -0.55 8.46 8.40 2kb8A9 SER 29 HA -0.01 0.05 0.61 -0.75 4.49 4.39 2kb8A9 SER 29 HB2 -0.01 0.05 0.03 -0.04 3.95 3.98 2kb8A9 SER 29 HB3 -0.01 -0.06 0.18 -0.04 3.93 3.99 2kb8A9 THR 30 H 0.00 0.20 0.05 -0.55 8.28 7.98 2kb8A9 THR 30 HA 0.00 0.17 0.84 -0.75 4.39 4.64 2kb8A9 THR 30 HB 0.02 -0.03 -0.03 -0.04 4.32 4.23 2kb8A9 THR 30 HG23 0.01 -0.00 -0.63 -0.04 1.22 0.56 2kb8A9 ASN 31 H 0.01 0.21 0.18 -0.55 8.53 8.38 2kb8A9 ASN 31 HA 0.01 0.05 0.34 -0.75 4.76 4.40 2kb8A9 ASN 31 HB2 0.01 0.03 0.09 -0.04 2.88 2.97 2kb8A9 ASN 31 HB3 0.01 0.04 0.18 -0.04 2.79 2.98 2kb8A9 ASN 31 HD21 0.00 0.02 -0.10 -0.04 7.03 6.91 2kb8A9 ASN 31 HD22 0.01 -0.00 -0.09 -0.04 7.74 7.61 2kb8A9 VAL 32 H 0.00 -0.09 -0.84 -0.55 8.24 6.77 2kb8A9 VAL 32 HA 0.00 0.08 0.49 -0.75 4.13 3.95 2kb8A9 VAL 32 HB -0.00 -0.08 -0.11 -0.04 2.12 1.89 2kb8A9 VAL 32 HG13 -0.00 0.02 -0.19 -0.04 0.97 0.76 2kb8A9 VAL 32 HG23 0.00 -0.00 -0.04 -0.04 0.95 0.87 2kb8A9 GLY 33 H 0.00 0.14 -0.26 -0.55 8.43 7.77 2kb8A9 GLY 33 HA2 0.00 -0.05 0.33 -0.51 4.01 3.78 2kb8A9 GLY 33 HA3 0.00 0.19 0.84 -0.51 4.01 4.52 2kb8A9 SER 34 H -0.00 0.18 0.12 -0.55 8.46 8.21 2kb8A9 SER 34 HA -0.03 0.25 0.88 -0.75 4.49 4.84 2kb8A9 SER 34 HB2 -0.01 0.31 0.19 -0.04 3.95 4.39 2kb8A9 SER 34 HB3 -0.01 -0.07 0.18 -0.04 3.93 3.99 2kb8A9 ASN 35 H -0.01 0.16 -0.31 -0.55 8.53 7.82 2kb8A9 ASN 35 HA -0.01 0.18 0.74 -0.75 4.76 4.91 2kb8A9 ASN 35 HB2 0.00 -0.03 0.04 -0.04 2.88 2.85 2kb8A9 ASN 35 HB3 0.01 0.04 0.17 -0.04 2.79 2.97 2kb8A9 ASN 35 HD21 0.02 0.01 0.09 -0.04 7.03 7.11 2kb8A9 ASN 35 HD22 0.02 0.00 0.04 -0.04 7.74 7.76 2kb8A9 THR 36 H -0.09 0.30 -0.50 -0.55 8.28 7.44 2kb8A9 THR 36 HA 0.08 0.19 0.77 -0.75 4.39 4.68 2kb8A9 THR 36 HB -0.11 0.03 0.08 -0.04 4.32 4.28 2kb8A9 THR 36 HG23 -0.02 0.03 -0.20 -0.04 1.22 0.99 2kb8A9 TYR 37 H 0.11 0.25 -0.27 -0.55 8.29 7.83 2kb8A9 TYR 37 HA 0.00 0.03 0.13 -0.75 4.56 3.97 2kb8A9 TYR 37 HB2 0.00 0.00 0.03 -0.04 3.06 3.05 2kb8A9 TYR 37 HB3 0.00 -0.00 -0.07 -0.04 2.98 2.86 2kb8A9 TYR 37 HD2 0.00 -0.08 -0.18 -0.04 7.15 6.85 2kb8A9 TYR 37 HE2 0.00 -0.04 -0.02 -0.04 6.85 6.75