============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. TYR 12 0.840 -3.482 -2.172 14.508 -99.200 -91.000 HIS 17 0.900 7.829 -1.823 10.598 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xkmD1 ASN 1 HA 0.00 -0.16 0.20 -0.75 4.76 4.05 1xkmD1 ASN 1 HB2 0.00 -0.01 0.07 -0.04 2.88 2.90 1xkmD1 ASN 1 HB3 0.00 0.07 0.12 -0.04 2.79 2.94 1xkmD1 ASN 1 HD21 0.00 0.13 -0.23 -0.04 7.03 6.89 1xkmD1 ASN 1 HD22 0.00 0.18 -0.02 -0.04 7.74 7.85 1xkmD1 LEU 2 H 0.00 0.05 0.09 -0.55 8.37 7.97 1xkmD1 LEU 2 HA 0.00 0.15 0.49 -0.75 4.35 4.23 1xkmD1 LEU 2 HB2 0.00 -0.10 0.19 -0.04 1.64 1.69 1xkmD1 LEU 2 HB3 0.00 0.03 0.02 -0.04 1.64 1.65 1xkmD1 LEU 2 HG 0.00 0.05 0.02 -0.04 1.64 1.66 1xkmD1 LEU 2 HD13 0.00 0.01 -0.01 -0.04 0.93 0.90 1xkmD1 LEU 2 HD23 0.00 0.00 0.02 -0.04 0.89 0.87 1xkmD1 VAL 3 H 0.00 0.01 0.08 -0.55 8.24 7.79 1xkmD1 VAL 3 HA -0.00 0.13 0.45 -0.75 4.13 3.96 1xkmD1 VAL 3 HB 0.00 -0.07 0.03 -0.04 2.12 2.04 1xkmD1 VAL 3 HG13 0.00 0.04 -0.01 -0.04 0.97 0.96 1xkmD1 VAL 3 HG23 0.00 0.02 0.04 -0.04 0.95 0.96 1xkmD1 SER 4 H -0.00 0.15 0.12 -0.55 8.46 8.19 1xkmD1 SER 4 HA -0.01 0.07 0.40 -0.75 4.49 4.20 1xkmD1 SER 4 HB2 -0.01 -0.00 0.17 -0.04 3.95 4.06 1xkmD1 SER 4 HB3 -0.01 0.05 0.07 -0.04 3.93 4.00 1xkmD1 GLY 5 H -0.00 0.23 0.25 -0.55 8.43 8.35 1xkmD1 GLY 5 HA2 -0.00 0.03 0.34 -0.51 4.01 3.87 1xkmD1 GLY 5 HA3 -0.01 0.09 0.46 -0.51 4.01 4.03 1xkmD1 LEU 6 H 0.00 0.75 -0.26 -0.55 8.37 8.32 1xkmD1 LEU 6 HA 0.01 0.05 0.21 -0.75 4.35 3.87 1xkmD1 LEU 6 HB2 0.01 -0.00 0.07 -0.04 1.64 1.67 1xkmD1 LEU 6 HB3 0.01 -0.02 0.06 -0.04 1.64 1.64 1xkmD1 LEU 6 HG 0.01 0.05 -0.21 -0.04 1.64 1.45 1xkmD1 LEU 6 HD13 0.01 0.00 0.02 -0.04 0.93 0.92 1xkmD1 LEU 6 HD23 0.01 -0.03 0.07 -0.04 0.89 0.90 1xkmD1 ILE 7 H 0.01 0.14 -0.21 -0.55 8.25 7.64 1xkmD1 ILE 7 HA 0.02 0.07 0.40 -0.75 4.18 3.92 1xkmD1 ILE 7 HB 0.01 0.05 0.05 -0.04 1.89 1.96 1xkmD1 ILE 7 HG12 0.01 -0.10 0.01 -0.04 1.49 1.37 1xkmD1 ILE 7 HG13 0.01 0.05 -0.06 -0.04 1.21 1.17 1xkmD1 ILE 7 HG23 0.01 0.02 0.04 -0.04 0.93 0.96 1xkmD1 ILE 7 HD13 0.01 0.03 0.01 -0.04 0.88 0.88 1xkmD1 GLU 8 H 0.01 0.24 -0.22 -0.55 8.60 8.09 1xkmD1 GLU 8 HA 0.04 0.05 0.49 -0.75 4.29 4.11 1xkmD1 GLU 8 HB2 0.01 -0.03 0.12 -0.04 2.09 2.14 1xkmD1 GLU 8 HB3 -0.00 0.13 0.18 -0.04 1.99 2.26 1xkmD1 GLU 8 HG2 -0.00 -0.00 -0.12 -0.04 2.34 2.17 1xkmD1 GLU 8 HG3 0.02 -0.01 0.05 -0.04 2.34 2.36 1xkmD1 ALA 9 H 0.02 0.63 -0.03 -0.55 8.40 8.47 1xkmD1 ALA 9 HA 0.06 0.01 0.41 -0.75 4.34 4.07 1xkmD1 ALA 9 HB3 0.02 0.03 0.02 -0.04 1.41 1.44 1xkmD1 ARG 10 H 0.04 0.73 -0.08 -0.55 8.46 8.60 1xkmD1 ARG 10 HA 0.04 -0.01 0.44 -0.75 4.34 4.06 1xkmD1 ARG 10 HB2 0.03 0.13 0.18 -0.04 1.90 2.20 1xkmD1 ARG 10 HB3 0.03 -0.02 -0.01 -0.04 1.80 1.75 1xkmD1 ARG 10 HG2 0.02 -0.03 0.03 -0.04 1.67 1.66 1xkmD1 ARG 10 HG3 0.02 0.07 0.04 -0.04 1.67 1.76 1xkmD1 ARG 10 HD2 0.02 -0.04 -0.10 -0.04 3.22 3.06 1xkmD1 ARG 10 HD3 0.02 0.01 -0.01 -0.04 3.22 3.19 1xkmD1 LYS 11 H 0.05 0.54 -0.09 -0.55 8.42 8.37 1xkmD1 LYS 11 HA 0.04 -0.00 0.49 -0.75 4.32 4.09 1xkmD1 LYS 11 HB2 0.06 0.10 0.24 -0.04 1.87 2.23 1xkmD1 LYS 11 HB3 0.05 -0.04 0.05 -0.04 1.79 1.81 1xkmD1 LYS 11 HG2 0.02 -0.04 0.06 -0.04 1.46 1.47 1xkmD1 LYS 11 HG3 0.03 0.10 0.13 -0.04 1.46 1.69 1xkmD1 LYS 11 HD2 0.03 -0.02 -0.05 -0.04 1.69 1.61 1xkmD1 LYS 11 HD3 0.03 -0.02 0.01 -0.04 1.68 1.65 1xkmD1 LYS 11 HE2 0.02 -0.01 0.00 -0.04 2.99 2.96 1xkmD1 LYS 11 HE3 0.02 -0.01 -0.01 -0.04 2.99 2.94 1xkmD1 TYR 12 H 0.17 0.72 -0.05 -0.55 8.29 8.58 1xkmD1 TYR 12 HA 0.01 -0.02 0.41 -0.75 4.56 4.21 1xkmD1 TYR 12 HB2 0.01 0.02 0.10 -0.04 3.06 3.15 1xkmD1 TYR 12 HB3 0.01 0.07 0.19 -0.04 2.98 3.21 1xkmD1 TYR 12 HD2 0.01 0.01 -0.05 -0.04 7.15 7.08 1xkmD1 TYR 12 HE2 0.01 0.00 -0.03 -0.04 6.85 6.79 1xkmD1 LEU 13 H 0.16 0.75 0.01 -0.55 8.37 8.75 1xkmD1 LEU 13 HA 0.02 -0.03 0.42 -0.75 4.35 4.01 1xkmD1 LEU 13 HB2 0.09 0.05 0.15 -0.04 1.64 1.88 1xkmD1 LEU 13 HB3 0.05 0.10 0.24 -0.04 1.64 1.99 1xkmD1 LEU 13 HG 0.03 -0.03 0.00 -0.04 1.64 1.60 1xkmD1 LEU 13 HD13 0.02 -0.01 -0.17 -0.04 0.93 0.73 1xkmD1 LEU 13 HD23 0.02 -0.01 0.02 -0.04 0.89 0.87 1xkmD1 GLU 14 H 0.03 0.64 -0.07 -0.55 8.60 8.65 1xkmD1 GLU 14 HA 0.07 -0.02 0.37 -0.75 4.29 3.96 1xkmD1 GLU 14 HB2 0.03 -0.01 0.14 -0.04 2.09 2.20 1xkmD1 GLU 14 HB3 0.02 0.12 0.23 -0.04 1.99 2.32 1xkmD1 GLU 14 HG2 -0.00 -0.00 -0.23 -0.04 2.34 2.06 1xkmD1 GLU 14 HG3 0.02 -0.04 0.01 -0.04 2.34 2.30 1xkmD1 GLN 15 H -0.03 0.72 0.03 -0.55 8.47 8.65 1xkmD1 GLN 15 HA -0.05 -0.01 0.43 -0.75 4.36 3.98 1xkmD1 GLN 15 HB2 -0.04 0.18 0.17 -0.04 2.15 2.41 1xkmD1 GLN 15 HB3 -0.06 -0.04 0.03 -0.04 2.02 1.91 1xkmD1 GLN 15 HG2 -0.01 -0.02 0.03 -0.04 2.40 2.36 1xkmD1 GLN 15 HG3 -0.02 -0.03 0.05 -0.04 2.39 2.35 1xkmD1 GLN 15 HE21 0.01 0.44 0.23 -0.04 6.97 7.61 1xkmD1 GLN 15 HE22 0.01 -0.07 0.07 -0.04 7.69 7.66 1xkmD1 LEU 16 H -0.21 0.74 -0.05 -0.55 8.37 8.31 1xkmD1 LEU 16 HA -0.16 -0.03 0.52 -0.75 4.35 3.93 1xkmD1 LEU 16 HB2 -0.67 -0.02 0.13 -0.04 1.64 1.04 1xkmD1 LEU 16 HB3 -0.28 0.12 0.19 -0.04 1.64 1.63 1xkmD1 LEU 16 HG -0.09 -0.00 -0.14 -0.04 1.64 1.37 1xkmD1 LEU 16 HD13 -0.11 -0.02 0.05 -0.04 0.93 0.80 1xkmD1 LEU 16 HD23 -0.17 -0.01 -0.02 -0.04 0.89 0.65 1xkmD1 HIS 17 H 0.02 0.69 -0.00 -0.55 8.41 8.58 1xkmD1 HIS 17 HA -0.05 -0.04 0.45 -0.75 4.63 4.24 1xkmD1 HIS 17 HB2 -0.04 -0.02 0.14 -0.04 3.26 3.31 1xkmD1 HIS 17 HB3 -0.04 0.14 0.20 -0.04 3.20 3.47 1xkmD1 HIS 17 HD2 -0.02 -0.01 -0.02 -0.04 6.97 6.88 1xkmD1 HIS 17 HE1 -0.01 0.00 -0.01 -0.04 7.75 7.68 1xkmD1 ARG 18 H -0.08 0.71 -0.09 -0.55 8.46 8.45 1xkmD1 ARG 18 HA -0.26 -0.01 0.40 -0.75 4.34 3.72 1xkmD1 ARG 18 HB2 -0.09 0.07 0.12 -0.04 1.90 1.96 1xkmD1 ARG 18 HB3 -0.07 0.09 0.20 -0.04 1.80 1.97 1xkmD1 ARG 18 HG2 -0.08 -0.01 -0.09 -0.04 1.67 1.45 1xkmD1 ARG 18 HG3 -0.10 -0.03 0.03 -0.04 1.67 1.53 1xkmD1 ARG 18 HD2 -0.04 0.00 -0.01 -0.04 3.22 3.12 1xkmD1 ARG 18 HD3 -0.04 -0.02 -0.02 -0.04 3.22 3.10 1xkmD1 LYS 19 H -0.07 0.72 0.01 -0.55 8.42 8.52 1xkmD1 LYS 19 HA -0.05 -0.01 0.47 -0.75 4.32 3.98 1xkmD1 LYS 19 HB2 -0.06 0.12 0.25 -0.04 1.87 2.15 1xkmD1 LYS 19 HB3 -0.04 -0.06 0.06 -0.04 1.79 1.71 1xkmD1 LYS 19 HG2 -0.04 -0.05 0.07 -0.04 1.46 1.40 1xkmD1 LYS 19 HG3 -0.05 0.15 0.12 -0.04 1.46 1.63 1xkmD1 LYS 19 HD2 -0.03 -0.03 0.01 -0.04 1.69 1.60 1xkmD1 LYS 19 HD3 -0.03 -0.04 -0.00 -0.04 1.68 1.56 1xkmD1 LYS 19 HE2 -0.09 0.02 -0.24 -0.04 2.99 2.65 1xkmD1 LYS 19 HE3 -0.08 0.01 0.02 -0.04 2.99 2.90 1xkmD1 LEU 20 H -0.03 0.69 -0.02 -0.55 8.37 8.46 1xkmD1 LEU 20 HA -0.01 -0.04 0.44 -0.75 4.35 3.99 1xkmD1 LEU 20 HB2 0.05 0.11 0.16 -0.04 1.64 1.93 1xkmD1 LEU 20 HB3 0.03 -0.06 0.07 -0.04 1.64 1.63 1xkmD1 LEU 20 HG -0.02 0.14 0.10 -0.04 1.64 1.81 1xkmD1 LEU 20 HD13 0.01 -0.03 -0.08 -0.04 0.93 0.79 1xkmD1 LEU 20 HD23 -0.00 -0.02 0.01 -0.04 0.89 0.83 1xkmD1 LYS 21 H -0.08 0.70 -0.11 -0.55 8.42 8.38 1xkmD1 LYS 21 HA -0.02 -0.03 0.47 -0.75 4.32 3.99 1xkmD1 LYS 21 HB2 -0.28 -0.02 0.10 -0.04 1.87 1.63 1xkmD1 LYS 21 HB3 -0.24 0.10 0.17 -0.04 1.79 1.77 1xkmD1 LYS 21 HG2 -0.10 0.01 -0.10 -0.04 1.46 1.23 1xkmD1 LYS 21 HG3 -0.05 -0.03 0.08 -0.04 1.46 1.42 1xkmD1 LYS 21 HD2 -0.06 -0.04 -0.01 -0.04 1.69 1.53 1xkmD1 LYS 21 HD3 -0.08 -0.03 -0.01 -0.04 1.68 1.51 1xkmD1 LYS 21 HE2 -0.70 0.06 -0.12 -0.04 2.99 2.19 1xkmD1 LYS 21 HE3 -0.21 -0.01 -0.03 -0.04 2.99 2.70 1xkmD1 ASN 22 H -0.06 0.47 -0.17 -0.55 8.53 8.23 1xkmD1 ASN 22 HA -0.03 0.03 0.67 -0.75 4.76 4.68 1xkmD1 ASN 22 HB2 -0.04 0.09 0.23 -0.04 2.88 3.12 1xkmD1 ASN 22 HB3 -0.03 -0.07 0.02 -0.04 2.79 2.67 1xkmD1 ASN 22 HD21 -0.08 0.58 0.08 -0.04 7.03 7.57 1xkmD1 ASN 22 HD22 -0.06 -0.12 -0.03 -0.04 7.74 7.49 1xkmD1 CYS 23 H -0.02 0.59 0.02 -0.55 8.50 8.54 1xkmD1 CYS 23 HA -0.01 -0.04 0.34 -0.75 4.58 4.11 1xkmD1 CYS 23 HB2 -0.01 -0.02 0.10 -0.04 2.97 3.00 1xkmD1 CYS 23 HB3 -0.01 0.08 0.27 -0.04 2.97 3.27 1xkmD1 LYS 24 H -0.01 0.62 0.03 -0.55 8.42 8.51 1xkmD1 LYS 24 HA 0.00 -0.09 0.32 -0.75 4.32 3.81 1xkmD1 LYS 24 HB2 0.00 -0.07 0.06 -0.04 1.87 1.82 1xkmD1 LYS 24 HB3 0.00 0.02 0.07 -0.04 1.79 1.84 1xkmD1 LYS 24 HG2 -0.01 0.13 -0.65 -0.04 1.46 0.88 1xkmD1 LYS 24 HG3 -0.01 -0.00 -0.13 -0.04 1.46 1.28 1xkmD1 LYS 24 HD2 -0.00 -0.13 0.02 -0.04 1.69 1.54 1xkmD1 LYS 24 HD3 -0.01 0.06 0.06 -0.04 1.68 1.76 1xkmD1 LYS 24 HE2 -0.01 -0.08 0.02 -0.04 2.99 2.88 1xkmD1 LYS 24 HE3 -0.01 -0.13 0.04 -0.04 2.99 2.85 1xkmD1 VAL 25 H 0.00 -0.00 -0.05 -0.55 8.24 7.64 1xkmD1 VAL 25 HA -0.00 0.20 0.31 -0.75 4.13 3.88 1xkmD1 VAL 25 HB 0.00 -0.04 0.07 -0.04 2.12 2.11 1xkmD1 VAL 25 HG13 0.00 -0.00 0.04 -0.04 0.97 0.96 1xkmD1 VAL 25 HG23 -0.00 0.00 -0.06 -0.04 0.95 0.86