============================================================================= 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 16 0.840 -0.807 5.691 1.103 -99.200 -91.000 HIS 17 0.900 -8.372 6.851 -6.042 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2hy6A1 VAL 3 HA 0.00 -0.01 0.21 -0.75 4.13 3.57 2hy6A1 VAL 3 HB 0.00 0.05 0.07 -0.04 2.12 2.20 2hy6A1 VAL 3 HG13 0.00 0.01 0.01 -0.04 0.97 0.95 2hy6A1 VAL 3 HG23 0.00 0.00 -0.03 -0.04 0.95 0.89 2hy6A1 LYS 4 H 0.00 0.28 0.12 -0.55 8.42 8.27 2hy6A1 LYS 4 HA 0.00 0.07 0.42 -0.75 4.32 4.05 2hy6A1 LYS 4 HB2 0.00 -0.02 0.13 -0.04 1.87 1.94 2hy6A1 LYS 4 HB3 0.00 0.02 0.04 -0.04 1.79 1.82 2hy6A1 LYS 4 HG2 0.00 0.02 0.05 -0.04 1.46 1.50 2hy6A1 LYS 4 HG3 0.00 0.02 0.12 -0.04 1.46 1.56 2hy6A1 LYS 4 HD2 0.00 -0.00 0.05 -0.04 1.69 1.70 2hy6A1 LYS 4 HD3 0.00 0.01 0.02 -0.04 1.68 1.68 2hy6A1 LYS 4 HE2 0.00 0.01 0.02 -0.04 2.99 2.98 2hy6A1 LYS 4 HE3 0.00 0.01 0.04 -0.04 2.99 3.00 2hy6A1 GLN 5 H 0.00 0.18 -0.04 -0.55 8.47 8.07 2hy6A1 GLN 5 HA 0.00 0.07 0.40 -0.75 4.36 4.08 2hy6A1 GLN 5 HB2 0.00 0.01 0.05 -0.04 2.15 2.16 2hy6A1 GLN 5 HB3 0.00 0.04 -0.01 -0.04 2.02 2.01 2hy6A1 GLN 5 HG2 0.00 0.03 0.05 -0.04 2.40 2.44 2hy6A1 GLN 5 HG3 0.00 -0.05 0.08 -0.04 2.39 2.38 2hy6A1 GLN 5 HE21 0.00 0.03 0.01 -0.04 6.97 6.97 2hy6A1 GLN 5 HE22 0.00 -0.00 0.02 -0.04 7.69 7.66 2hy6A1 LEU 6 H 0.00 0.16 -0.41 -0.55 8.37 7.57 2hy6A1 LEU 6 HA 0.00 0.06 0.46 -0.75 4.35 4.12 2hy6A1 LEU 6 HB2 0.00 -0.01 0.06 -0.04 1.64 1.64 2hy6A1 LEU 6 HB3 0.00 0.13 0.10 -0.04 1.64 1.83 2hy6A1 LEU 6 HG 0.00 -0.00 -0.13 -0.04 1.64 1.47 2hy6A1 LEU 6 HD13 -0.00 -0.01 0.04 -0.04 0.93 0.91 2hy6A1 LEU 6 HD23 -0.00 0.01 -0.00 -0.04 0.89 0.86 2hy6A1 ALA 7 H 0.00 0.55 0.04 -0.55 8.40 8.45 2hy6A1 ALA 7 HA 0.00 0.02 0.50 -0.75 4.34 4.11 2hy6A1 ALA 7 HB3 0.00 0.02 0.11 -0.04 1.41 1.51 2hy6A1 ASP 8 H 0.00 0.66 -0.12 -0.55 8.40 8.40 2hy6A1 ASP 8 HA 0.01 0.01 0.45 -0.75 4.63 4.34 2hy6A1 ASP 8 HB2 0.00 0.13 0.14 -0.04 2.71 2.95 2hy6A1 ASP 8 HB3 0.01 -0.04 0.01 -0.04 2.70 2.64 2hy6A1 ALA 9 H 0.00 0.47 -0.14 -0.55 8.40 8.19 2hy6A1 ALA 9 HA 0.01 0.01 0.49 -0.75 4.34 4.08 2hy6A1 ALA 9 HB3 0.00 0.03 0.14 -0.04 1.41 1.55 2hy6A1 VAL 10 H 0.00 0.62 -0.08 -0.55 8.24 8.24 2hy6A1 VAL 10 HA -0.00 -0.00 0.50 -0.75 4.13 3.87 2hy6A1 VAL 10 HB 0.00 0.12 0.20 -0.04 2.12 2.40 2hy6A1 VAL 10 HG13 -0.00 -0.02 -0.05 -0.04 0.97 0.86 2hy6A1 VAL 10 HG23 -0.00 0.03 0.04 -0.04 0.95 0.98 2hy6A1 GLU 11 H 0.01 0.54 -0.15 -0.55 8.60 8.45 2hy6A1 GLU 11 HA 0.02 0.00 0.52 -0.75 4.29 4.08 2hy6A1 GLU 11 HB2 0.02 0.06 0.15 -0.04 2.09 2.28 2hy6A1 GLU 11 HB3 0.02 0.13 0.16 -0.04 1.99 2.26 2hy6A1 GLU 11 HG2 0.04 -0.05 -0.05 -0.04 2.34 2.24 2hy6A1 GLU 11 HG3 0.04 -0.03 0.07 -0.04 2.34 2.38 2hy6A1 GLU 12 H 0.01 0.53 -0.11 -0.55 8.60 8.48 2hy6A1 GLU 12 HA 0.02 0.00 0.51 -0.75 4.29 4.07 2hy6A1 GLU 12 HB2 0.01 0.16 0.21 -0.04 2.09 2.43 2hy6A1 GLU 12 HB3 0.01 -0.05 0.05 -0.04 1.99 1.95 2hy6A1 GLU 12 HG2 0.01 -0.05 0.05 -0.04 2.34 2.31 2hy6A1 GLU 12 HG3 0.01 0.18 0.10 -0.04 2.34 2.58 2hy6A1 LEU 13 H 0.01 0.51 -0.14 -0.55 8.37 8.20 2hy6A1 LEU 13 HA 0.00 0.01 0.51 -0.75 4.35 4.12 2hy6A1 LEU 13 HB2 -0.00 0.03 0.12 -0.04 1.64 1.75 2hy6A1 LEU 13 HB3 -0.01 0.12 0.20 -0.04 1.64 1.91 2hy6A1 LEU 13 HG -0.03 -0.02 -0.14 -0.04 1.64 1.41 2hy6A1 LEU 13 HD13 -0.01 -0.02 0.05 -0.04 0.93 0.92 2hy6A1 LEU 13 HD23 -0.02 -0.00 0.00 -0.04 0.89 0.83 2hy6A1 ALA 14 H -0.01 0.62 -0.04 -0.55 8.40 8.42 2hy6A1 ALA 14 HA -0.13 -0.00 0.46 -0.75 4.34 3.91 2hy6A1 ALA 14 HB3 -0.03 0.03 0.14 -0.04 1.41 1.51 2hy6A1 SER 15 H 0.06 0.57 -0.16 -0.55 8.46 8.39 2hy6A1 SER 15 HA 0.27 -0.00 0.39 -0.75 4.49 4.40 2hy6A1 SER 15 HB2 0.06 0.00 0.20 -0.04 3.95 4.16 2hy6A1 SER 15 HB3 0.07 0.00 0.05 -0.04 3.93 4.01 2hy6A1 ALA 16 H 0.05 0.60 -0.09 -0.55 8.40 8.42 2hy6A1 ALA 16 HA 0.12 -0.01 0.48 -0.75 4.34 4.19 2hy6A1 ALA 16 HB3 0.04 0.02 0.14 -0.04 1.41 1.57 2hy6A1 ASN 17 H -0.01 0.61 -0.17 -0.55 8.53 8.42 2hy6A1 ASN 17 HA -0.01 -0.00 0.51 -0.75 4.76 4.50 2hy6A1 ASN 17 HB2 -0.14 0.11 0.17 -0.04 2.88 2.99 2hy6A1 ASN 17 HB3 -0.10 -0.06 0.06 -0.04 2.79 2.66 2hy6A1 ASN 17 HD21 -0.04 -0.04 -0.01 -0.04 7.03 6.90 2hy6A1 ASN 17 HD22 -0.08 -0.02 -0.02 -0.04 7.74 7.59 2hy6A1 TYR 18 H 0.04 0.63 -0.04 -0.55 8.29 8.38 2hy6A1 TYR 18 HA 0.02 0.01 0.59 -0.75 4.56 4.43 2hy6A1 TYR 18 HB2 0.04 0.16 0.20 -0.04 3.06 3.41 2hy6A1 TYR 18 HB3 0.04 -0.05 -0.02 -0.04 2.98 2.91 2hy6A1 TYR 18 HD2 0.02 -0.02 -0.04 -0.04 7.15 7.06 2hy6A1 TYR 18 HE2 0.01 -0.02 -0.03 -0.04 6.85 6.77 2hy6A1 HIS 19 H 0.25 0.56 -0.12 -0.55 8.41 8.55 2hy6A1 HIS 19 HA 0.05 -0.00 0.53 -0.75 4.63 4.45 2hy6A1 HIS 19 HB2 0.05 0.04 0.16 -0.04 3.26 3.47 2hy6A1 HIS 19 HB3 0.04 0.18 0.22 -0.04 3.20 3.60 2hy6A1 HIS 19 HD2 0.02 0.01 0.01 -0.04 6.97 6.95 2hy6A1 HIS 19 HE1 0.01 -0.01 0.01 -0.04 7.75 7.72 2hy6A1 LEU 20 H 0.05 0.55 -0.10 -0.55 8.37 8.33 2hy6A1 LEU 20 HA -0.14 -0.00 0.47 -0.75 4.35 3.93 2hy6A1 LEU 20 HB2 -0.03 0.04 0.14 -0.04 1.64 1.75 2hy6A1 LEU 20 HB3 -0.01 0.10 0.22 -0.04 1.64 1.91 2hy6A1 LEU 20 HG -0.03 -0.01 -0.14 -0.04 1.64 1.42 2hy6A1 LEU 20 HD13 -0.05 -0.02 0.05 -0.04 0.93 0.87 2hy6A1 LEU 20 HD23 -0.02 -0.00 0.00 -0.04 0.89 0.83 2hy6A1 ALA 21 H 0.04 0.62 -0.09 -0.55 8.40 8.41 2hy6A1 ALA 21 HA 0.01 -0.01 0.45 -0.75 4.34 4.03 2hy6A1 ALA 21 HB3 0.06 0.03 0.15 -0.04 1.41 1.60 2hy6A1 ASN 22 H 0.07 0.61 -0.14 -0.55 8.53 8.52 2hy6A1 ASN 22 HA 0.04 -0.01 0.47 -0.75 4.76 4.50 2hy6A1 ASN 22 HB2 0.08 0.03 0.14 -0.04 2.88 3.09 2hy6A1 ASN 22 HB3 0.10 0.14 0.20 -0.04 2.79 3.19 2hy6A1 ASN 22 HD21 0.03 -0.02 0.00 -0.04 7.03 7.01 2hy6A1 ASN 22 HD22 0.04 0.00 0.03 -0.04 7.74 7.77 2hy6A1 ALA 23 H -0.06 0.57 -0.11 -0.55 8.40 8.26 2hy6A1 ALA 23 HA -0.03 -0.00 0.47 -0.75 4.34 4.02 2hy6A1 ALA 23 HB3 -0.14 0.03 0.13 -0.04 1.41 1.39 2hy6A1 VAL 24 H -0.03 0.64 -0.05 -0.55 8.24 8.26 2hy6A1 VAL 24 HA -0.02 -0.01 0.50 -0.75 4.13 3.86 2hy6A1 VAL 24 HB -0.01 0.10 0.17 -0.04 2.12 2.35 2hy6A1 VAL 24 HG13 -0.01 -0.02 -0.06 -0.04 0.97 0.85 2hy6A1 VAL 24 HG23 -0.02 0.04 0.05 -0.04 0.95 0.98 2hy6A1 ALA 25 H 0.00 0.63 -0.11 -0.55 8.40 8.37 2hy6A1 ALA 25 HA 0.00 -0.01 0.52 -0.75 4.34 4.11 2hy6A1 ALA 25 HB3 0.01 0.03 0.13 -0.04 1.41 1.54 2hy6A1 ARG 26 H 0.00 0.53 -0.13 -0.55 8.46 8.31 2hy6A1 ARG 26 HA 0.00 0.01 0.54 -0.75 4.34 4.14 2hy6A1 ARG 26 HB2 -0.00 0.14 0.19 -0.04 1.90 2.19 2hy6A1 ARG 26 HB3 0.00 -0.06 0.05 -0.04 1.80 1.75 2hy6A1 ARG 26 HG2 0.01 -0.06 0.05 -0.04 1.67 1.63 2hy6A1 ARG 26 HG3 0.01 0.25 0.09 -0.04 1.67 1.99 2hy6A1 ARG 26 HD2 0.02 -0.01 -0.02 -0.04 3.22 3.17 2hy6A1 ARG 26 HD3 0.01 -0.03 0.01 -0.04 3.22 3.18 2hy6A1 LEU 27 H -0.01 0.53 -0.09 -0.55 8.37 8.26 2hy6A1 LEU 27 HA -0.00 0.00 0.54 -0.75 4.35 4.13 2hy6A1 LEU 27 HB2 -0.01 0.01 0.14 -0.04 1.64 1.74 2hy6A1 LEU 27 HB3 -0.01 0.13 0.21 -0.04 1.64 1.94 2hy6A1 LEU 27 HG -0.01 -0.01 -0.14 -0.04 1.64 1.44 2hy6A1 LEU 27 HD13 -0.01 -0.02 0.05 -0.04 0.93 0.92 2hy6A1 LEU 27 HD23 -0.01 -0.01 0.01 -0.04 0.89 0.84 2hy6A1 ALA 28 H -0.00 0.62 -0.09 -0.55 8.40 8.38 2hy6A1 ALA 28 HA -0.00 -0.01 0.40 -0.75 4.34 3.98 2hy6A1 ALA 28 HB3 0.00 0.03 0.12 -0.04 1.41 1.52 2hy6A1 LYS 29 H 0.00 0.49 -0.19 -0.55 8.42 8.16 2hy6A1 LYS 29 HA 0.00 0.02 0.40 -0.75 4.32 3.98 2hy6A1 LYS 29 HB2 0.00 0.12 0.21 -0.04 1.87 2.16 2hy6A1 LYS 29 HB3 0.00 -0.04 0.03 -0.04 1.79 1.74 2hy6A1 LYS 29 HG2 0.00 -0.05 0.03 -0.04 1.46 1.40 2hy6A1 LYS 29 HG3 0.00 0.17 0.08 -0.04 1.46 1.66 2hy6A1 LYS 29 HD2 0.00 -0.00 0.00 -0.04 1.69 1.65 2hy6A1 LYS 29 HD3 0.00 -0.03 0.00 -0.04 1.68 1.62 2hy6A1 LYS 29 HE2 0.01 0.02 -0.05 -0.04 2.99 2.93 2hy6A1 LYS 29 HE3 0.01 -0.03 -0.03 -0.04 2.99 2.90 2hy6A1 ALA 30 H 0.00 0.53 -0.14 -0.55 8.40 8.24 2hy6A1 ALA 30 HA 0.00 0.00 0.42 -0.75 4.34 4.01 2hy6A1 ALA 30 HB3 -0.00 0.01 0.13 -0.04 1.41 1.51 2hy6A1 VAL 31 H -0.00 0.64 -0.03 -0.55 8.24 8.29 2hy6A1 VAL 31 HA -0.00 0.01 0.44 -0.75 4.13 3.82 2hy6A1 VAL 31 HB -0.00 0.08 0.13 -0.04 2.12 2.28 2hy6A1 VAL 31 HG13 -0.00 -0.02 -0.07 -0.04 0.97 0.83 2hy6A1 VAL 31 HG23 -0.00 0.02 0.04 -0.04 0.95 0.97 2hy6A1 GLY 32 H 0.00 0.52 -0.23 -0.55 8.43 8.18 2hy6A1 GLY 32 HA2 0.00 -0.02 0.43 -0.51 4.01 3.91 2hy6A1 GLY 32 HA3 0.00 0.01 0.31 -0.51 4.01 3.82 2hy6A1 GLU 33 H 0.00 0.33 -0.51 -0.55 8.60 7.87 2hy6A1 GLU 33 HA 0.00 0.09 0.59 -0.75 4.29 4.22 2hy6A1 GLU 33 HB2 0.00 0.12 0.13 -0.04 2.09 2.30 2hy6A1 GLU 33 HB3 0.00 -0.09 0.07 -0.04 1.99 1.93 2hy6A1 GLU 33 HG2 0.00 -0.06 -0.02 -0.04 2.34 2.22 2hy6A1 GLU 33 HG3 0.00 0.17 -0.04 -0.04 2.34 2.43