============================================================================= 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 -10.485 2.002 -1.879 -99.200 -91.000 HIS 3 0.900 -7.244 0.870 -3.731 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ovnA13 ASN 16 HA 0.03 -0.01 0.23 -0.75 4.76 4.25 2ovnA13 ASN 16 HB2 0.03 -0.04 0.10 -0.04 2.88 2.93 2ovnA13 ASN 16 HB3 0.02 0.01 -0.01 -0.04 2.79 2.76 2ovnA13 ASN 16 HD21 0.01 -0.02 -0.00 -0.04 7.03 6.98 2ovnA13 ASN 16 HD22 0.01 0.04 0.01 -0.04 7.74 7.75 2ovnA13 TYR 17 H 0.09 0.16 0.09 -0.55 8.29 8.08 2ovnA13 TYR 17 HA -0.03 0.06 0.39 -0.75 4.56 4.22 2ovnA13 TYR 17 HB2 -0.07 0.08 -0.03 -0.04 3.06 3.00 2ovnA13 TYR 17 HB3 -0.11 0.32 -0.43 -0.04 2.98 2.73 2ovnA13 TYR 17 HD2 -0.14 0.09 0.11 -0.04 7.15 7.17 2ovnA13 TYR 17 HE2 -0.11 0.06 0.04 -0.04 6.85 6.80 2ovnA13 HIS 18 H -0.51 0.21 0.18 -0.55 8.41 7.75 2ovnA13 HIS 18 HA -0.21 0.06 0.41 -0.75 4.63 4.13 2ovnA13 HIS 18 HB2 -0.22 0.06 0.12 -0.04 3.26 3.18 2ovnA13 HIS 18 HB3 -0.37 0.03 0.19 -0.04 3.20 3.01 2ovnA13 HIS 18 HD2 -0.14 0.03 0.03 -0.04 6.97 6.85 2ovnA13 HIS 18 HE1 -0.10 0.04 -0.08 -0.04 7.75 7.57 2ovnA13 LEU 19 H -1.69 0.04 -0.54 -0.55 8.37 5.64 2ovnA13 LEU 19 HA -0.26 -0.01 0.33 -0.75 4.35 3.66 2ovnA13 LEU 19 HB2 0.00 -0.07 0.15 -0.04 1.64 1.69 2ovnA13 LEU 19 HB3 -0.03 0.21 0.06 -0.04 1.64 1.84 2ovnA13 LEU 19 HG 0.01 -0.00 0.02 -0.04 1.64 1.63 2ovnA13 LEU 19 HD13 -0.10 -0.03 0.03 -0.04 0.93 0.79 2ovnA13 LEU 19 HD23 0.16 0.02 0.01 -0.04 0.89 1.03 2ovnA13 GLU 20 H -0.12 0.81 -0.40 -0.55 8.60 8.34 2ovnA13 GLU 20 HA -0.02 0.01 0.39 -0.75 4.29 3.92 2ovnA13 GLU 20 HB2 -0.00 -0.03 0.05 -0.04 2.09 2.07 2ovnA13 GLU 20 HB3 -0.02 0.23 -0.12 -0.04 1.99 2.04 2ovnA13 GLU 20 HG2 -0.00 -0.05 -0.11 -0.04 2.34 2.14 2ovnA13 GLU 20 HG3 -0.02 -0.14 -0.08 -0.04 2.34 2.06 2ovnA13 ASN 21 H -0.04 0.21 -0.15 -0.55 8.53 8.00 2ovnA13 ASN 21 HA -0.01 0.04 0.46 -0.75 4.76 4.50 2ovnA13 ASN 21 HB2 -0.01 -0.01 0.09 -0.04 2.88 2.91 2ovnA13 ASN 21 HB3 -0.01 -0.04 0.24 -0.04 2.79 2.94 2ovnA13 ASN 21 HD21 -0.02 -0.04 0.02 -0.04 7.03 6.95 2ovnA13 ASN 21 HD22 -0.11 -0.02 -0.10 -0.04 7.74 7.46 2ovnA13 GLU 22 H 0.05 0.96 -0.06 -0.55 8.60 9.00 2ovnA13 GLU 22 HA 0.01 -0.01 0.38 -0.75 4.29 3.92 2ovnA13 GLU 22 HB2 0.15 -0.01 0.08 -0.04 2.09 2.26 2ovnA13 GLU 22 HB3 0.05 0.05 0.03 -0.04 1.99 2.08 2ovnA13 GLU 22 HG2 0.02 -0.03 -0.05 -0.04 2.34 2.24 2ovnA13 GLU 22 HG3 0.28 -0.02 -0.04 -0.04 2.34 2.53 2ovnA13 VAL 23 H 0.00 0.97 0.01 -0.55 8.24 8.68 2ovnA13 VAL 23 HA 0.01 -0.03 0.38 -0.75 4.13 3.73 2ovnA13 VAL 23 HB -0.00 0.18 0.18 -0.04 2.12 2.45 2ovnA13 VAL 23 HG13 0.00 -0.02 -0.04 -0.04 0.97 0.87 2ovnA13 VAL 23 HG23 0.00 -0.04 0.02 -0.04 0.95 0.89 2ovnA13 ALA 24 H -0.00 0.35 -0.40 -0.55 8.40 7.81 2ovnA13 ALA 24 HA -0.00 0.02 0.42 -0.75 4.34 4.03 2ovnA13 ALA 24 HB3 -0.00 0.05 0.13 -0.04 1.41 1.54 2ovnA13 ARG 25 H -0.00 0.49 -0.09 -0.55 8.46 8.30 2ovnA13 ARG 25 HA -0.01 -0.00 0.41 -0.75 4.34 3.98 2ovnA13 ARG 25 HB2 -0.01 0.15 0.33 -0.04 1.90 2.34 2ovnA13 ARG 25 HB3 -0.02 -0.06 0.04 -0.04 1.80 1.72 2ovnA13 ARG 25 HG2 -0.03 -0.04 0.04 -0.04 1.67 1.60 2ovnA13 ARG 25 HG3 -0.02 0.27 0.08 -0.04 1.67 1.95 2ovnA13 ARG 25 HD2 -0.05 -0.07 -0.25 -0.04 3.22 2.81 2ovnA13 ARG 25 HD3 -0.06 -0.02 -0.02 -0.04 3.22 3.09 2ovnA13 LEU 26 H 0.00 0.89 -0.03 -0.55 8.37 8.68 2ovnA13 LEU 26 HA 0.00 -0.01 0.43 -0.75 4.35 4.02 2ovnA13 LEU 26 HB2 0.01 0.14 0.17 -0.04 1.64 1.92 2ovnA13 LEU 26 HB3 0.01 -0.04 -0.01 -0.04 1.64 1.56 2ovnA13 LEU 26 HG 0.01 -0.03 0.00 -0.04 1.64 1.58 2ovnA13 LEU 26 HD13 0.00 -0.01 -0.06 -0.04 0.93 0.83 2ovnA13 LEU 26 HD23 0.02 -0.01 -0.14 -0.04 0.89 0.72 2ovnA13 LYS 27 H 0.00 0.56 -0.19 -0.55 8.42 8.23 2ovnA13 LYS 27 HA 0.00 -0.04 0.41 -0.75 4.32 3.94 2ovnA13 LYS 27 HB2 0.00 0.14 0.18 -0.04 1.87 2.15 2ovnA13 LYS 27 HB3 -0.00 0.08 0.10 -0.04 1.79 1.93 2ovnA13 LYS 27 HG2 -0.00 -0.04 0.02 -0.04 1.46 1.40 2ovnA13 LYS 27 HG3 -0.00 0.01 0.14 -0.04 1.46 1.57 2ovnA13 LYS 27 HD2 0.00 -0.03 0.04 -0.04 1.69 1.66 2ovnA13 LYS 27 HD3 0.00 0.01 0.02 -0.04 1.68 1.67 2ovnA13 LYS 27 HE2 0.00 0.01 0.02 -0.04 2.99 2.97 2ovnA13 LYS 27 HE3 0.00 -0.04 0.01 -0.04 2.99 2.92 2ovnA13 LYS 28 H -0.00 0.27 -0.59 -0.55 8.42 7.54 2ovnA13 LYS 28 HA -0.00 0.08 0.67 -0.75 4.32 4.31 2ovnA13 LYS 28 HB2 -0.01 0.18 0.18 -0.04 1.87 2.19 2ovnA13 LYS 28 HB3 -0.01 -0.02 0.06 -0.04 1.79 1.78 2ovnA13 LYS 28 HG2 -0.01 -0.07 0.01 -0.04 1.46 1.36 2ovnA13 LYS 28 HG3 -0.00 0.00 0.09 -0.04 1.46 1.50 2ovnA13 LYS 28 HD2 -0.00 -0.05 -0.00 -0.04 1.69 1.59 2ovnA13 LYS 28 HD3 -0.00 0.05 -0.07 -0.04 1.68 1.62 2ovnA13 LYS 28 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.90 2ovnA13 LYS 28 HE3 -0.00 -0.06 -0.02 -0.04 2.99 2.86 2ovnA13 LEU 29 H -0.00 0.34 0.07 -0.55 8.37 8.23 2ovnA13 LEU 29 HA -0.00 0.06 0.53 -0.75 4.35 4.19 2ovnA13 LEU 29 HB2 -0.00 -0.07 0.10 -0.04 1.64 1.63 2ovnA13 LEU 29 HB3 -0.01 -0.01 0.12 -0.04 1.64 1.70 2ovnA13 LEU 29 HG -0.00 0.17 0.22 -0.04 1.64 1.99 2ovnA13 LEU 29 HD13 -0.00 -0.03 -0.21 -0.04 0.93 0.65 2ovnA13 LEU 29 HD23 -0.00 -0.01 -0.09 -0.04 0.89 0.74 2ovnA13 VAL 30 H -0.00 0.28 -0.29 -0.55 8.24 7.67 2ovnA13 VAL 30 HA 0.00 -0.02 0.46 -0.75 4.13 3.82 2ovnA13 VAL 30 HB 0.00 0.20 0.12 -0.04 2.12 2.41 2ovnA13 VAL 30 HG13 0.00 -0.02 -0.08 -0.04 0.97 0.83 2ovnA13 VAL 30 HG23 0.00 -0.08 -0.00 -0.04 0.95 0.83 2ovnA13 GLY 31 H 0.00 0.07 0.03 -0.55 8.43 7.98 2ovnA13 GLY 31 HA2 -0.00 0.20 0.69 -0.51 4.01 4.40 2ovnA13 GLY 31 HA3 -0.00 0.04 0.33 -0.51 4.01 3.87 2ovnA13 GLU 32 H 0.00 0.14 -0.14 -0.55 8.60 8.06 2ovnA13 GLU 32 HA 0.00 0.04 0.17 -0.75 4.29 3.75 2ovnA13 GLU 32 HB2 0.00 -0.02 -0.33 -0.04 2.09 1.70 2ovnA13 GLU 32 HB3 0.00 0.19 0.13 -0.04 1.99 2.27 2ovnA13 GLU 32 HG2 0.00 -0.02 0.03 -0.04 2.34 2.31 2ovnA13 GLU 32 HG3 0.00 -0.00 -0.01 -0.04 2.34 2.29