============================================================================= 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 -11.120 -10.145 -3.371 -99.200 -91.000 HIS 18 0.900 -4.777 -6.951 -5.972 -99.200 -91.000 PHE 23 1.000 -3.626 2.768 2.445 -99.200 -91.000 TYR 37 0.840 -0.454 26.068 -15.463 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kb8A16 LYS 1 HA 0.01 -0.04 0.12 -0.75 4.32 3.65 2kb8A16 LYS 1 HB2 0.00 0.07 -0.07 -0.04 1.87 1.83 2kb8A16 LYS 1 HB3 0.00 -0.21 -0.07 -0.04 1.79 1.47 2kb8A16 LYS 1 HG2 0.01 -0.04 0.02 -0.04 1.46 1.41 2kb8A16 LYS 1 HG3 0.01 0.08 0.00 -0.04 1.46 1.51 2kb8A16 LYS 1 HD2 0.00 -0.05 -0.05 -0.04 1.69 1.55 2kb8A16 LYS 1 HD3 0.00 -0.04 -0.02 -0.04 1.68 1.58 2kb8A16 LYS 1 HE2 0.00 0.04 -0.02 -0.04 2.99 2.98 2kb8A16 LYS 1 HE3 0.00 0.01 -0.02 -0.04 2.99 2.94 2kb8A16 CYS 2 H 0.01 -0.05 0.04 -0.55 8.50 7.95 2kb8A16 CYS 2 HA 0.01 0.17 0.41 -0.75 4.58 4.41 2kb8A16 CYS 2 HB2 0.00 0.09 0.05 -0.04 2.97 3.07 2kb8A16 CYS 2 HB3 -0.00 -0.36 0.24 -0.04 2.97 2.80 2kb8A16 ASN 3 H -0.00 -0.18 0.05 -0.55 8.53 7.86 2kb8A16 ASN 3 HA 0.00 0.17 0.34 -0.75 4.76 4.52 2kb8A16 ASN 3 HB2 0.00 0.27 -0.46 -0.04 2.88 2.65 2kb8A16 ASN 3 HB3 -0.00 -0.10 -0.08 -0.04 2.79 2.57 2kb8A16 ASN 3 HD21 0.00 0.03 0.02 -0.04 7.03 7.04 2kb8A16 ASN 3 HD22 0.00 -0.01 0.03 -0.04 7.74 7.72 2kb8A16 THR 4 H -0.00 0.02 0.19 -0.55 8.28 7.94 2kb8A16 THR 4 HA -0.00 0.31 0.97 -0.75 4.39 4.92 2kb8A16 THR 4 HB -0.01 0.06 0.12 -0.04 4.32 4.44 2kb8A16 THR 4 HG23 -0.00 0.10 -0.15 -0.04 1.22 1.13 2kb8A16 ALA 5 H -0.00 0.36 0.14 -0.55 8.40 8.35 2kb8A16 ALA 5 HA -0.01 0.02 0.34 -0.75 4.34 3.94 2kb8A16 ALA 5 HB3 -0.00 0.06 0.10 -0.04 1.41 1.52 2kb8A16 THR 6 H -0.01 -0.05 -0.84 -0.55 8.28 6.84 2kb8A16 THR 6 HA -0.02 0.13 0.45 -0.75 4.39 4.19 2kb8A16 THR 6 HB -0.01 0.02 0.04 -0.04 4.32 4.33 2kb8A16 THR 6 HG23 -0.01 -0.04 -0.02 -0.04 1.22 1.11 2kb8A16 CYS 7 H -0.01 0.36 0.09 -0.55 8.50 8.40 2kb8A16 CYS 7 HA -0.03 0.18 0.57 -0.75 4.58 4.55 2kb8A16 CYS 7 HB2 -0.01 0.08 0.13 -0.04 2.97 3.12 2kb8A16 CYS 7 HB3 -0.01 -0.22 0.32 -0.04 2.97 3.02 2kb8A16 ALA 8 H -0.01 0.25 0.07 -0.55 8.40 8.16 2kb8A16 ALA 8 HA -0.01 0.07 0.42 -0.75 4.34 4.07 2kb8A16 ALA 8 HB3 -0.01 -0.00 0.09 -0.04 1.41 1.46 2kb8A16 THR 9 H -0.02 0.34 -0.14 -0.55 8.28 7.91 2kb8A16 THR 9 HA -0.05 -0.06 0.41 -0.75 4.39 3.94 2kb8A16 THR 9 HB -0.03 -0.02 0.07 -0.04 4.32 4.30 2kb8A16 THR 9 HG23 -0.01 -0.03 0.13 -0.04 1.22 1.27 2kb8A16 GLN 10 H -0.05 0.15 -0.76 -0.55 8.47 7.26 2kb8A16 GLN 10 HA -0.09 -0.02 0.38 -0.75 4.36 3.88 2kb8A16 GLN 10 HB2 -0.05 0.01 0.53 -0.04 2.15 2.60 2kb8A16 GLN 10 HB3 -0.07 -0.08 0.07 -0.04 2.02 1.91 2kb8A16 GLN 10 HG2 -0.04 0.11 0.17 -0.04 2.40 2.60 2kb8A16 GLN 10 HG3 -0.03 -0.11 0.06 -0.04 2.39 2.27 2kb8A16 GLN 10 HE21 -0.02 -0.01 0.02 -0.04 6.97 6.92 2kb8A16 GLN 10 HE22 -0.02 -0.01 0.02 -0.04 7.69 7.63 2kb8A16 ARG 11 H -0.10 0.57 -0.14 -0.55 8.46 8.23 2kb8A16 ARG 11 HA -0.32 0.11 0.69 -0.75 4.34 4.07 2kb8A16 ARG 11 HB2 -0.04 0.04 0.13 -0.04 1.90 1.99 2kb8A16 ARG 11 HB3 0.00 -0.03 0.10 -0.04 1.80 1.84 2kb8A16 ARG 11 HG2 0.15 -0.01 0.00 -0.04 1.67 1.77 2kb8A16 ARG 11 HG3 0.04 0.01 0.09 -0.04 1.67 1.77 2kb8A16 ARG 11 HD2 -0.00 -0.03 -0.03 -0.04 3.22 3.11 2kb8A16 ARG 11 HD3 0.04 0.00 -0.01 -0.04 3.22 3.21 2kb8A16 LEU 12 H -0.12 0.99 0.27 -0.55 8.37 8.97 2kb8A16 LEU 12 HA 0.02 0.05 0.44 -0.75 4.35 4.11 2kb8A16 LEU 12 HB2 -0.05 0.13 0.03 -0.04 1.64 1.71 2kb8A16 LEU 12 HB3 -0.02 -0.00 0.02 -0.04 1.64 1.60 2kb8A16 LEU 12 HG 0.08 0.03 0.04 -0.04 1.64 1.74 2kb8A16 LEU 12 HD13 0.03 -0.06 0.04 -0.04 0.93 0.90 2kb8A16 LEU 12 HD23 0.02 -0.00 -0.04 -0.04 0.89 0.82 2kb8A16 ALA 13 H -0.14 0.58 0.17 -0.55 8.40 8.46 2kb8A16 ALA 13 HA -0.07 -0.08 0.41 -0.75 4.34 3.84 2kb8A16 ALA 13 HB3 -0.07 -0.01 0.09 -0.04 1.41 1.39 2kb8A16 ASN 14 H -0.46 0.16 -1.07 -0.55 8.53 6.61 2kb8A16 ASN 14 HA -0.60 -0.00 0.37 -0.75 4.76 3.78 2kb8A16 ASN 14 HB2 -0.67 0.21 0.38 -0.04 2.88 2.76 2kb8A16 ASN 14 HB3 -2.04 0.07 0.21 -0.04 2.79 0.99 2kb8A16 ASN 14 HD21 -0.21 -0.03 0.11 -0.04 7.03 6.86 2kb8A16 ASN 14 HD22 -0.10 -0.05 0.05 -0.04 7.74 7.60 2kb8A16 PHE 15 H -1.17 0.49 -0.12 -0.55 8.34 6.99 2kb8A16 PHE 15 HA -0.01 0.07 0.73 -0.75 4.62 4.66 2kb8A16 PHE 15 HB2 -0.02 0.04 0.04 -0.04 3.15 3.17 2kb8A16 PHE 15 HB3 -0.01 -0.02 0.11 -0.04 3.06 3.10 2kb8A16 PHE 15 HD2 -0.05 -0.03 -0.02 -0.04 7.28 7.14 2kb8A16 PHE 15 HE2 -0.05 -0.07 -0.07 -0.04 7.38 7.15 2kb8A16 PHE 15 HZ -0.04 -0.07 0.02 -0.04 7.32 7.19 2kb8A16 LEU 16 H -0.07 0.72 0.09 -0.55 8.37 8.56 2kb8A16 LEU 16 HA 0.06 0.05 0.48 -0.75 4.35 4.19 2kb8A16 LEU 16 HB2 -0.01 0.23 -0.15 -0.04 1.64 1.66 2kb8A16 LEU 16 HB3 0.00 -0.01 0.00 -0.04 1.64 1.59 2kb8A16 LEU 16 HG 0.01 -0.03 -0.05 -0.04 1.64 1.53 2kb8A16 LEU 16 HD13 0.02 -0.01 0.03 -0.04 0.93 0.93 2kb8A16 LEU 16 HD23 0.05 0.01 -0.02 -0.04 0.89 0.89 2kb8A16 VAL 17 H 0.02 1.01 0.04 -0.55 8.24 8.76 2kb8A16 VAL 17 HA 0.09 0.05 0.64 -0.75 4.13 4.16 2kb8A16 VAL 17 HB 0.23 0.15 0.05 -0.04 2.12 2.50 2kb8A16 VAL 17 HG13 0.07 -0.02 0.01 -0.04 0.97 1.00 2kb8A16 VAL 17 HG23 0.02 -0.04 0.04 -0.04 0.95 0.93 2kb8A16 HIS 18 H 0.25 0.28 -0.26 -0.55 8.41 8.14 2kb8A16 HIS 18 HA 0.05 0.07 0.53 -0.75 4.63 4.52 2kb8A16 HIS 18 HB2 0.08 0.09 0.45 -0.04 3.26 3.84 2kb8A16 HIS 18 HB3 0.07 -0.07 0.07 -0.04 3.20 3.23 2kb8A16 HIS 18 HD2 0.05 -0.05 0.04 -0.04 6.97 6.97 2kb8A16 HIS 18 HE1 -0.02 -0.05 0.00 -0.04 7.75 7.64 2kb8A16 SER 19 H 0.19 0.51 0.07 -0.55 8.46 8.69 2kb8A16 SER 19 HA 0.09 0.08 0.64 -0.75 4.49 4.55 2kb8A16 SER 19 HB2 0.08 -0.05 0.12 -0.04 3.95 4.06 2kb8A16 SER 19 HB3 0.15 0.06 0.29 -0.04 3.93 4.40 2kb8A16 SER 20 H 0.08 0.24 -0.17 -0.55 8.46 8.05 2kb8A16 SER 20 HA -0.15 0.11 0.70 -0.75 4.49 4.40 2kb8A16 SER 20 HB2 0.02 -0.05 0.28 -0.04 3.95 4.15 2kb8A16 SER 20 HB3 0.02 0.08 0.13 -0.04 3.93 4.12 2kb8A16 ASN 21 H 0.12 0.22 -0.15 -0.55 8.53 8.17 2kb8A16 ASN 21 HA 0.44 0.07 0.55 -0.75 4.76 5.06 2kb8A16 ASN 21 HB2 0.11 -0.07 0.28 -0.04 2.88 3.17 2kb8A16 ASN 21 HB3 0.09 0.22 0.12 -0.04 2.79 3.18 2kb8A16 ASN 21 HD21 0.06 -0.01 0.05 -0.04 7.03 7.09 2kb8A16 ASN 21 HD22 0.05 -0.01 0.02 -0.04 7.74 7.76 2kb8A16 ASN 22 H 0.17 0.17 -0.64 -0.55 8.53 7.69 2kb8A16 ASN 22 HA 0.07 0.03 0.39 -0.75 4.76 4.49 2kb8A16 ASN 22 HB2 0.08 0.40 0.21 -0.04 2.88 3.53 2kb8A16 ASN 22 HB3 0.13 0.01 0.04 -0.04 2.79 2.93 2kb8A16 ASN 22 HD21 0.04 -0.03 -0.04 -0.04 7.03 6.96 2kb8A16 ASN 22 HD22 0.03 0.04 0.04 -0.04 7.74 7.80 2kb8A16 PHE 23 H 0.46 0.28 -0.21 -0.55 8.34 8.31 2kb8A16 PHE 23 HA 0.01 0.01 0.30 -0.75 4.62 4.19 2kb8A16 PHE 23 HB2 0.01 -0.01 0.09 -0.04 3.15 3.20 2kb8A16 PHE 23 HB3 0.01 0.05 0.10 -0.04 3.06 3.19 2kb8A16 PHE 23 HD2 0.01 -0.19 -0.23 -0.04 7.28 6.83 2kb8A16 PHE 23 HE2 0.01 -0.06 0.04 -0.04 7.38 7.33 2kb8A16 PHE 23 HZ 0.01 -0.05 -0.02 -0.04 7.32 7.22 2kb8A16 GLY 24 H -0.02 0.23 -1.02 -0.55 8.43 7.06 2kb8A16 GLY 24 HA2 -0.59 0.10 0.70 -0.51 4.01 3.70 2kb8A16 GLY 24 HA3 -0.50 0.05 0.29 -0.51 4.01 3.34 2kb8A16 ALA 25 H -0.04 0.61 0.24 -0.55 8.40 8.65 2kb8A16 ALA 25 HA -0.05 0.03 0.42 -0.75 4.34 3.98 2kb8A16 ALA 25 HB3 -0.02 0.02 0.11 -0.04 1.41 1.48 2kb8A16 ILE 26 H -0.04 0.47 -0.41 -0.55 8.25 7.71 2kb8A16 ILE 26 HA -0.02 0.10 0.70 -0.75 4.18 4.21 2kb8A16 ILE 26 HB 0.01 0.07 0.00 -0.04 1.89 1.92 2kb8A16 ILE 26 HG12 0.02 0.32 -0.00 -0.04 1.49 1.79 2kb8A16 ILE 26 HG13 0.02 -0.02 -0.07 -0.04 1.21 1.10 2kb8A16 ILE 26 HG23 0.01 -0.02 0.01 -0.04 0.93 0.89 2kb8A16 ILE 26 HD13 -0.01 -0.02 -0.25 -0.04 0.88 0.57 2kb8A16 LEU 27 H -0.09 0.26 -0.26 -0.55 8.37 7.73 2kb8A16 LEU 27 HA -0.05 -0.01 0.26 -0.75 4.35 3.81 2kb8A16 LEU 27 HB2 -0.18 0.16 0.30 -0.04 1.64 1.87 2kb8A16 LEU 27 HB3 -0.11 -0.05 0.04 -0.04 1.64 1.47 2kb8A16 LEU 27 HG -0.10 0.12 0.22 -0.04 1.64 1.84 2kb8A16 LEU 27 HD13 -0.24 -0.05 0.04 -0.04 0.93 0.63 2kb8A16 LEU 27 HD23 -0.04 -0.03 0.05 -0.04 0.89 0.83 2kb8A16 SER 28 H -0.06 0.17 -1.00 -0.55 8.46 7.02 2kb8A16 SER 28 HA -0.04 -0.02 0.29 -0.75 4.49 3.96 2kb8A16 SER 28 HB2 -0.04 0.34 -0.03 -0.04 3.95 4.18 2kb8A16 SER 28 HB3 -0.03 -0.07 0.01 -0.04 3.93 3.79 2kb8A16 SER 29 H -0.03 0.94 -0.56 -0.55 8.46 8.27 2kb8A16 SER 29 HA -0.01 0.10 0.75 -0.75 4.49 4.57 2kb8A16 SER 29 HB2 -0.01 0.02 0.11 -0.04 3.95 4.03 2kb8A16 SER 29 HB3 -0.01 -0.13 0.04 -0.04 3.93 3.80 2kb8A16 THR 30 H -0.01 0.16 0.14 -0.55 8.28 8.02 2kb8A16 THR 30 HA 0.00 -0.01 0.37 -0.75 4.39 4.00 2kb8A16 THR 30 HB -0.01 0.10 -0.64 -0.04 4.32 3.72 2kb8A16 THR 30 HG23 -0.00 0.05 0.02 -0.04 1.22 1.25 2kb8A16 ASN 31 H -0.00 0.99 -0.01 -0.55 8.53 8.96 2kb8A16 ASN 31 HA 0.01 0.21 0.78 -0.75 4.76 5.00 2kb8A16 ASN 31 HB2 0.00 0.01 -0.02 -0.04 2.88 2.83 2kb8A16 ASN 31 HB3 0.00 0.02 -0.04 -0.04 2.79 2.73 2kb8A16 ASN 31 HD21 0.00 0.05 -0.40 -0.04 7.03 6.64 2kb8A16 ASN 31 HD22 -0.00 0.02 0.02 -0.04 7.74 7.74 2kb8A16 VAL 32 H -0.00 0.01 -0.41 -0.55 8.24 7.29 2kb8A16 VAL 32 HA -0.00 -0.00 0.26 -0.75 4.13 3.63 2kb8A16 VAL 32 HB 0.00 -0.06 -0.73 -0.04 2.12 1.30 2kb8A16 VAL 32 HG13 0.00 0.07 0.02 -0.04 0.97 1.02 2kb8A16 VAL 32 HG23 -0.00 -0.02 0.00 -0.04 0.95 0.90 2kb8A16 GLY 33 H -0.00 -0.11 -0.75 -0.55 8.43 7.03 2kb8A16 GLY 33 HA2 -0.00 -0.09 0.31 -0.51 4.01 3.72 2kb8A16 GLY 33 HA3 -0.00 0.24 0.84 -0.51 4.01 4.57 2kb8A16 SER 34 H -0.00 0.06 0.08 -0.55 8.46 8.05 2kb8A16 SER 34 HA 0.00 -0.02 0.33 -0.75 4.49 4.05 2kb8A16 SER 34 HB2 -0.01 -0.00 0.12 -0.04 3.95 4.03 2kb8A16 SER 34 HB3 -0.01 -0.00 0.01 -0.04 3.93 3.89 2kb8A16 ASN 35 H 0.01 0.11 0.11 -0.55 8.53 8.21 2kb8A16 ASN 35 HA 0.01 0.13 0.81 -0.75 4.76 4.95 2kb8A16 ASN 35 HB2 0.02 0.15 0.04 -0.04 2.88 3.05 2kb8A16 ASN 35 HB3 0.04 -0.11 0.10 -0.04 2.79 2.78 2kb8A16 ASN 35 HD21 0.04 -0.08 -0.05 -0.04 7.03 6.89 2kb8A16 ASN 35 HD22 0.02 -0.02 -0.03 -0.04 7.74 7.68 2kb8A16 THR 36 H -0.01 0.23 -0.02 -0.55 8.28 7.92 2kb8A16 THR 36 HA -0.06 0.16 0.86 -0.75 4.39 4.60 2kb8A16 THR 36 HB -0.14 0.01 0.12 -0.04 4.32 4.27 2kb8A16 THR 36 HG23 -0.07 0.02 -0.03 -0.04 1.22 1.09 2kb8A16 TYR 37 H 0.14 0.25 -0.05 -0.55 8.29 8.08 2kb8A16 TYR 37 HA -0.00 0.07 0.13 -0.75 4.56 4.00 2kb8A16 TYR 37 HB2 -0.00 0.02 0.06 -0.04 3.06 3.10 2kb8A16 TYR 37 HB3 -0.00 0.04 0.07 -0.04 2.98 3.05 2kb8A16 TYR 37 HD2 0.00 0.03 0.04 -0.04 7.15 7.17 2kb8A16 TYR 37 HE2 0.00 0.00 0.00 -0.04 6.85 6.81