============================================================================= 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 2 0.840 -10.451 1.874 -1.846 -99.200 -91.000 HIS 3 0.900 -7.192 0.851 -3.667 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ovnA17 ASN 16 HA 0.04 -0.06 0.17 -0.75 4.76 4.16 2ovnA17 ASN 16 HB2 0.02 0.03 0.04 -0.04 2.88 2.94 2ovnA17 ASN 16 HB3 0.03 -0.04 0.02 -0.04 2.79 2.77 2ovnA17 ASN 16 HD21 0.01 0.02 0.04 -0.04 7.03 7.07 2ovnA17 ASN 16 HD22 0.01 0.03 0.03 -0.04 7.74 7.76 2ovnA17 TYR 17 H 0.05 0.18 0.20 -0.55 8.29 8.16 2ovnA17 TYR 17 HA -0.03 0.16 0.40 -0.75 4.56 4.33 2ovnA17 TYR 17 HB2 -0.07 0.37 0.23 -0.04 3.06 3.55 2ovnA17 TYR 17 HB3 -0.11 -0.05 -0.40 -0.04 2.98 2.38 2ovnA17 TYR 17 HD2 -0.14 0.08 0.08 -0.04 7.15 7.12 2ovnA17 TYR 17 HE2 -0.12 0.07 0.03 -0.04 6.85 6.79 2ovnA17 HIS 18 H -0.52 0.28 0.17 -0.55 8.41 7.80 2ovnA17 HIS 18 HA -0.22 0.08 0.44 -0.75 4.63 4.18 2ovnA17 HIS 18 HB2 -0.23 0.07 0.13 -0.04 3.26 3.19 2ovnA17 HIS 18 HB3 -0.39 0.05 0.20 -0.04 3.20 3.01 2ovnA17 HIS 18 HD2 -0.13 0.05 0.03 -0.04 6.97 6.87 2ovnA17 HIS 18 HE1 -0.09 0.04 -0.09 -0.04 7.75 7.57 2ovnA17 LEU 19 H -1.68 0.06 -0.66 -0.55 8.37 5.54 2ovnA17 LEU 19 HA -0.25 0.06 0.31 -0.75 4.35 3.71 2ovnA17 LEU 19 HB2 0.03 -0.05 -0.02 -0.04 1.64 1.56 2ovnA17 LEU 19 HB3 -0.02 0.08 -0.07 -0.04 1.64 1.59 2ovnA17 LEU 19 HG 0.02 0.04 -0.02 -0.04 1.64 1.64 2ovnA17 LEU 19 HD13 -0.08 -0.01 0.01 -0.04 0.93 0.81 2ovnA17 LEU 19 HD23 0.16 0.02 -0.04 -0.04 0.89 0.99 2ovnA17 GLU 20 H -0.12 0.59 -0.25 -0.55 8.60 8.27 2ovnA17 GLU 20 HA -0.01 0.05 0.41 -0.75 4.29 3.99 2ovnA17 GLU 20 HB2 -0.01 0.03 0.11 -0.04 2.09 2.19 2ovnA17 GLU 20 HB3 -0.02 -0.14 0.25 -0.04 1.99 2.04 2ovnA17 GLU 20 HG2 -0.03 -0.00 0.06 -0.04 2.34 2.32 2ovnA17 GLU 20 HG3 -0.01 0.05 -0.23 -0.04 2.34 2.11 2ovnA17 ASN 21 H -0.04 0.17 -0.05 -0.55 8.53 8.07 2ovnA17 ASN 21 HA -0.01 0.05 0.48 -0.75 4.76 4.53 2ovnA17 ASN 21 HB2 -0.01 -0.06 0.17 -0.04 2.88 2.93 2ovnA17 ASN 21 HB3 -0.01 0.03 0.16 -0.04 2.79 2.94 2ovnA17 ASN 21 HD21 -0.01 -0.01 0.03 -0.04 7.03 7.00 2ovnA17 ASN 21 HD22 -0.01 0.02 0.02 -0.04 7.74 7.73 2ovnA17 GLU 22 H 0.05 0.92 -0.07 -0.55 8.60 8.96 2ovnA17 GLU 22 HA 0.01 -0.00 0.38 -0.75 4.29 3.92 2ovnA17 GLU 22 HB2 0.15 -0.05 0.08 -0.04 2.09 2.22 2ovnA17 GLU 22 HB3 0.06 0.06 0.02 -0.04 1.99 2.08 2ovnA17 GLU 22 HG2 0.02 -0.03 -0.05 -0.04 2.34 2.24 2ovnA17 GLU 22 HG3 0.30 -0.02 -0.04 -0.04 2.34 2.53 2ovnA17 VAL 23 H 0.01 0.92 0.02 -0.55 8.24 8.63 2ovnA17 VAL 23 HA 0.01 -0.01 0.37 -0.75 4.13 3.74 2ovnA17 VAL 23 HB -0.00 0.18 0.19 -0.04 2.12 2.44 2ovnA17 VAL 23 HG13 0.00 -0.01 -0.04 -0.04 0.97 0.88 2ovnA17 VAL 23 HG23 0.00 -0.05 0.02 -0.04 0.95 0.88 2ovnA17 ALA 24 H -0.00 0.33 -0.40 -0.55 8.40 7.78 2ovnA17 ALA 24 HA -0.00 0.04 0.44 -0.75 4.34 4.06 2ovnA17 ALA 24 HB3 -0.01 0.04 0.13 -0.04 1.41 1.54 2ovnA17 ARG 25 H -0.01 0.50 -0.06 -0.55 8.46 8.34 2ovnA17 ARG 25 HA -0.01 -0.01 0.43 -0.75 4.34 4.00 2ovnA17 ARG 25 HB2 -0.01 0.13 0.34 -0.04 1.90 2.32 2ovnA17 ARG 25 HB3 -0.02 -0.06 0.04 -0.04 1.80 1.72 2ovnA17 ARG 25 HG2 -0.03 -0.04 0.04 -0.04 1.67 1.60 2ovnA17 ARG 25 HG3 -0.02 0.26 0.08 -0.04 1.67 1.95 2ovnA17 ARG 25 HD2 -0.05 -0.08 -0.28 -0.04 3.22 2.76 2ovnA17 ARG 25 HD3 -0.06 -0.02 -0.02 -0.04 3.22 3.07 2ovnA17 LEU 26 H 0.00 0.91 -0.02 -0.55 8.37 8.72 2ovnA17 LEU 26 HA 0.00 -0.00 0.46 -0.75 4.35 4.05 2ovnA17 LEU 26 HB2 0.01 0.10 0.12 -0.04 1.64 1.83 2ovnA17 LEU 26 HB3 0.01 -0.04 0.03 -0.04 1.64 1.59 2ovnA17 LEU 26 HG 0.01 0.02 0.03 -0.04 1.64 1.65 2ovnA17 LEU 26 HD13 0.02 -0.06 -0.21 -0.04 0.93 0.64 2ovnA17 LEU 26 HD23 0.01 -0.01 -0.02 -0.04 0.89 0.83 2ovnA17 LYS 27 H 0.00 0.48 -0.23 -0.55 8.42 8.11 2ovnA17 LYS 27 HA 0.00 0.02 0.48 -0.75 4.32 4.07 2ovnA17 LYS 27 HB2 0.00 0.11 0.16 -0.04 1.87 2.10 2ovnA17 LYS 27 HB3 -0.00 0.03 0.11 -0.04 1.79 1.89 2ovnA17 LYS 27 HG2 0.00 0.01 0.14 -0.04 1.46 1.57 2ovnA17 LYS 27 HG3 0.00 -0.07 0.04 -0.04 1.46 1.39 2ovnA17 LYS 27 HD2 -0.00 0.07 -0.12 -0.04 1.69 1.60 2ovnA17 LYS 27 HD3 -0.00 -0.03 0.03 -0.04 1.68 1.64 2ovnA17 LYS 27 HE2 0.00 -0.04 -0.00 -0.04 2.99 2.91 2ovnA17 LYS 27 HE3 -0.00 -0.00 -0.01 -0.04 2.99 2.94 2ovnA17 LYS 28 H -0.00 0.22 -0.49 -0.55 8.42 7.59 2ovnA17 LYS 28 HA -0.00 0.09 0.67 -0.75 4.32 4.32 2ovnA17 LYS 28 HB2 -0.01 0.24 0.23 -0.04 1.87 2.29 2ovnA17 LYS 28 HB3 -0.01 -0.04 0.05 -0.04 1.79 1.75 2ovnA17 LYS 28 HG2 -0.01 -0.08 0.01 -0.04 1.46 1.35 2ovnA17 LYS 28 HG3 -0.00 0.01 0.08 -0.04 1.46 1.50 2ovnA17 LYS 28 HD2 -0.00 -0.05 -0.01 -0.04 1.69 1.58 2ovnA17 LYS 28 HD3 -0.00 0.19 -0.00 -0.04 1.68 1.83 2ovnA17 LYS 28 HE2 -0.01 -0.03 -0.02 -0.04 2.99 2.89 2ovnA17 LYS 28 HE3 -0.01 -0.06 -0.02 -0.04 2.99 2.86 2ovnA17 LEU 29 H -0.00 0.36 0.06 -0.55 8.37 8.25 2ovnA17 LEU 29 HA -0.00 0.01 0.43 -0.75 4.35 4.03 2ovnA17 LEU 29 HB2 -0.00 -0.07 0.10 -0.04 1.64 1.62 2ovnA17 LEU 29 HB3 -0.01 0.00 0.15 -0.04 1.64 1.75 2ovnA17 LEU 29 HG -0.00 0.16 0.15 -0.04 1.64 1.91 2ovnA17 LEU 29 HD13 -0.00 -0.03 -0.20 -0.04 0.93 0.65 2ovnA17 LEU 29 HD23 -0.00 0.01 -0.01 -0.04 0.89 0.84 2ovnA17 VAL 30 H -0.00 0.17 -0.50 -0.55 8.24 7.36 2ovnA17 VAL 30 HA -0.00 0.01 0.65 -0.75 4.13 4.04 2ovnA17 VAL 30 HB 0.00 0.05 0.07 -0.04 2.12 2.21 2ovnA17 VAL 30 HG13 0.00 -0.01 -0.07 -0.04 0.97 0.84 2ovnA17 VAL 30 HG23 0.00 -0.02 -0.01 -0.04 0.95 0.88 2ovnA17 GLY 31 H 0.00 0.04 -0.03 -0.55 8.43 7.89 2ovnA17 GLY 31 HA2 -0.00 0.19 0.58 -0.51 4.01 4.27 2ovnA17 GLY 31 HA3 -0.00 -0.04 0.31 -0.51 4.01 3.77 2ovnA17 GLU 32 H -0.00 0.13 0.05 -0.55 8.60 8.23 2ovnA17 GLU 32 HA 0.00 0.25 0.71 -0.75 4.29 4.50 2ovnA17 GLU 32 HB2 -0.00 0.00 0.09 -0.04 2.09 2.14 2ovnA17 GLU 32 HB3 0.00 0.01 0.08 -0.04 1.99 2.04 2ovnA17 GLU 32 HG2 0.00 0.02 -0.02 -0.04 2.34 2.30 2ovnA17 GLU 32 HG3 0.00 0.02 -0.31 -0.04 2.34 2.01