============================================================================= 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 -10.457 2.152 -1.834 -99.200 -91.000 HIS 3 0.900 -7.309 0.956 -3.729 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ovnA12 ASN 16 HA 0.04 -0.05 0.16 -0.75 4.76 4.16 2ovnA12 ASN 16 HB2 0.02 -0.11 0.13 -0.04 2.88 2.88 2ovnA12 ASN 16 HB3 0.02 0.04 0.07 -0.04 2.79 2.88 2ovnA12 ASN 16 HD21 0.02 0.02 0.01 -0.04 7.03 7.04 2ovnA12 ASN 16 HD22 0.02 0.01 -0.03 -0.04 7.74 7.70 2ovnA12 TYR 17 H 0.05 0.17 0.20 -0.55 8.29 8.16 2ovnA12 TYR 17 HA -0.03 0.16 0.40 -0.75 4.56 4.34 2ovnA12 TYR 17 HB2 -0.07 0.37 0.21 -0.04 3.06 3.52 2ovnA12 TYR 17 HB3 -0.11 -0.05 -0.39 -0.04 2.98 2.38 2ovnA12 TYR 17 HD2 -0.14 0.08 0.08 -0.04 7.15 7.12 2ovnA12 TYR 17 HE2 -0.12 0.07 0.03 -0.04 6.85 6.79 2ovnA12 HIS 18 H -0.53 0.28 0.17 -0.55 8.41 7.79 2ovnA12 HIS 18 HA -0.21 0.08 0.44 -0.75 4.63 4.18 2ovnA12 HIS 18 HB2 -0.23 0.07 0.13 -0.04 3.26 3.19 2ovnA12 HIS 18 HB3 -0.40 0.05 0.20 -0.04 3.20 3.01 2ovnA12 HIS 18 HD2 -0.15 0.05 0.03 -0.04 6.97 6.86 2ovnA12 HIS 18 HE1 -0.09 0.04 -0.09 -0.04 7.75 7.57 2ovnA12 LEU 19 H -1.68 0.06 -0.65 -0.55 8.37 5.56 2ovnA12 LEU 19 HA -0.24 0.06 0.30 -0.75 4.35 3.73 2ovnA12 LEU 19 HB2 0.02 -0.05 -0.01 -0.04 1.64 1.55 2ovnA12 LEU 19 HB3 -0.02 0.08 -0.08 -0.04 1.64 1.58 2ovnA12 LEU 19 HG 0.01 0.04 -0.02 -0.04 1.64 1.63 2ovnA12 LEU 19 HD13 -0.09 -0.01 0.00 -0.04 0.93 0.79 2ovnA12 LEU 19 HD23 0.15 0.02 -0.04 -0.04 0.89 0.99 2ovnA12 GLU 20 H -0.11 0.55 -0.23 -0.55 8.60 8.26 2ovnA12 GLU 20 HA -0.01 0.05 0.41 -0.75 4.29 3.99 2ovnA12 GLU 20 HB2 -0.00 0.03 0.13 -0.04 2.09 2.20 2ovnA12 GLU 20 HB3 -0.02 -0.06 0.28 -0.04 1.99 2.14 2ovnA12 GLU 20 HG2 -0.00 -0.01 -0.01 -0.04 2.34 2.27 2ovnA12 GLU 20 HG3 -0.02 -0.12 0.01 -0.04 2.34 2.16 2ovnA12 ASN 21 H -0.04 0.20 -0.08 -0.55 8.53 8.06 2ovnA12 ASN 21 HA -0.01 0.06 0.49 -0.75 4.76 4.55 2ovnA12 ASN 21 HB2 -0.01 -0.03 0.13 -0.04 2.88 2.93 2ovnA12 ASN 21 HB3 -0.00 0.05 0.26 -0.04 2.79 3.05 2ovnA12 ASN 21 HD21 -0.06 -0.03 -0.04 -0.04 7.03 6.85 2ovnA12 ASN 21 HD22 -0.05 0.01 -0.05 -0.04 7.74 7.62 2ovnA12 GLU 22 H 0.05 0.92 -0.03 -0.55 8.60 8.99 2ovnA12 GLU 22 HA 0.01 -0.00 0.38 -0.75 4.29 3.92 2ovnA12 GLU 22 HB2 0.18 -0.04 0.04 -0.04 2.09 2.23 2ovnA12 GLU 22 HB3 0.06 0.06 0.03 -0.04 1.99 2.10 2ovnA12 GLU 22 HG2 0.16 -0.05 -0.08 -0.04 2.34 2.33 2ovnA12 GLU 22 HG3 0.15 0.02 -0.04 -0.04 2.34 2.43 2ovnA12 VAL 23 H 0.01 0.97 0.00 -0.55 8.24 8.66 2ovnA12 VAL 23 HA 0.01 -0.02 0.36 -0.75 4.13 3.72 2ovnA12 VAL 23 HB -0.00 0.19 0.20 -0.04 2.12 2.47 2ovnA12 VAL 23 HG13 0.00 -0.01 -0.07 -0.04 0.97 0.85 2ovnA12 VAL 23 HG23 0.00 -0.05 0.00 -0.04 0.95 0.86 2ovnA12 ALA 24 H -0.00 0.35 -0.37 -0.55 8.40 7.83 2ovnA12 ALA 24 HA -0.00 0.03 0.43 -0.75 4.34 4.04 2ovnA12 ALA 24 HB3 -0.00 0.05 0.14 -0.04 1.41 1.55 2ovnA12 ARG 25 H -0.00 0.47 -0.10 -0.55 8.46 8.27 2ovnA12 ARG 25 HA -0.01 -0.00 0.42 -0.75 4.34 3.99 2ovnA12 ARG 25 HB2 -0.01 0.15 0.32 -0.04 1.90 2.32 2ovnA12 ARG 25 HB3 -0.02 -0.06 0.03 -0.04 1.80 1.72 2ovnA12 ARG 25 HG2 -0.02 -0.04 0.04 -0.04 1.67 1.60 2ovnA12 ARG 25 HG3 -0.02 0.25 0.09 -0.04 1.67 1.95 2ovnA12 ARG 25 HD2 -0.04 -0.08 -0.32 -0.04 3.22 2.73 2ovnA12 ARG 25 HD3 -0.05 -0.02 -0.02 -0.04 3.22 3.09 2ovnA12 LEU 26 H 0.00 0.92 -0.01 -0.55 8.37 8.73 2ovnA12 LEU 26 HA 0.00 0.00 0.43 -0.75 4.35 4.03 2ovnA12 LEU 26 HB2 0.01 0.09 0.09 -0.04 1.64 1.79 2ovnA12 LEU 26 HB3 0.01 -0.05 0.02 -0.04 1.64 1.58 2ovnA12 LEU 26 HG 0.01 0.01 0.01 -0.04 1.64 1.63 2ovnA12 LEU 26 HD13 0.03 -0.03 -0.23 -0.04 0.93 0.65 2ovnA12 LEU 26 HD23 0.01 -0.01 -0.03 -0.04 0.89 0.82 2ovnA12 LYS 27 H 0.00 0.46 -0.30 -0.55 8.42 8.03 2ovnA12 LYS 27 HA 0.00 0.00 0.44 -0.75 4.32 4.01 2ovnA12 LYS 27 HB2 -0.00 0.11 0.26 -0.04 1.87 2.20 2ovnA12 LYS 27 HB3 -0.00 -0.05 0.03 -0.04 1.79 1.72 2ovnA12 LYS 27 HG2 0.00 -0.06 0.02 -0.04 1.46 1.39 2ovnA12 LYS 27 HG3 0.00 -0.06 -0.05 -0.04 1.46 1.31 2ovnA12 LYS 27 HD2 0.00 0.03 0.06 -0.04 1.69 1.74 2ovnA12 LYS 27 HD3 0.00 -0.05 0.01 -0.04 1.68 1.60 2ovnA12 LYS 27 HE2 0.00 0.01 -0.01 -0.04 2.99 2.95 2ovnA12 LYS 27 HE3 0.00 -0.01 0.00 -0.04 2.99 2.94 2ovnA12 LYS 28 H -0.00 0.30 -0.41 -0.55 8.42 7.75 2ovnA12 LYS 28 HA -0.00 0.08 0.59 -0.75 4.32 4.23 2ovnA12 LYS 28 HB2 -0.00 0.15 0.17 -0.04 1.87 2.14 2ovnA12 LYS 28 HB3 -0.00 0.01 0.08 -0.04 1.79 1.83 2ovnA12 LYS 28 HG2 -0.00 -0.03 0.01 -0.04 1.46 1.40 2ovnA12 LYS 28 HG3 -0.00 -0.01 0.05 -0.04 1.46 1.47 2ovnA12 LYS 28 HD2 -0.00 -0.04 0.00 -0.04 1.69 1.61 2ovnA12 LYS 28 HD3 -0.01 0.04 0.01 -0.04 1.68 1.68 2ovnA12 LYS 28 HE2 -0.01 -0.04 -0.00 -0.04 2.99 2.91 2ovnA12 LYS 28 HE3 -0.01 0.03 -0.01 -0.04 2.99 2.96 2ovnA12 LEU 29 H -0.00 0.30 -0.01 -0.55 8.37 8.12 2ovnA12 LEU 29 HA -0.00 0.07 0.52 -0.75 4.35 4.18 2ovnA12 LEU 29 HB2 -0.00 -0.07 0.11 -0.04 1.64 1.64 2ovnA12 LEU 29 HB3 -0.00 -0.03 0.10 -0.04 1.64 1.67 2ovnA12 LEU 29 HG -0.00 0.12 0.12 -0.04 1.64 1.83 2ovnA12 LEU 29 HD13 0.00 -0.03 -0.22 -0.04 0.93 0.64 2ovnA12 LEU 29 HD23 -0.00 -0.01 -0.07 -0.04 0.89 0.76 2ovnA12 VAL 30 H -0.00 0.09 -0.69 -0.55 8.24 7.09 2ovnA12 VAL 30 HA 0.00 -0.09 0.34 -0.75 4.13 3.63 2ovnA12 VAL 30 HB 0.00 0.21 0.17 -0.04 2.12 2.46 2ovnA12 VAL 30 HG13 0.00 0.03 -0.21 -0.04 0.97 0.75 2ovnA12 VAL 30 HG23 0.00 -0.02 0.03 -0.04 0.95 0.93 2ovnA12 GLY 31 H 0.00 0.02 0.14 -0.55 8.43 8.05 2ovnA12 GLY 31 HA2 0.00 0.03 0.44 -0.51 4.01 3.97 2ovnA12 GLY 31 HA3 0.00 -0.04 0.33 -0.51 4.01 3.79 2ovnA12 GLU 32 H 0.00 0.10 0.10 -0.55 8.60 8.25 2ovnA12 GLU 32 HA 0.00 0.17 0.28 -0.75 4.29 3.98 2ovnA12 GLU 32 HB2 -0.00 -0.04 0.12 -0.04 2.09 2.13 2ovnA12 GLU 32 HB3 -0.00 -0.02 0.08 -0.04 1.99 2.00 2ovnA12 GLU 32 HG2 -0.00 -0.04 0.03 -0.04 2.34 2.28 2ovnA12 GLU 32 HG3 -0.00 0.13 -0.05 -0.04 2.34 2.37