============================================================================= 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 -10.405 2.143 -1.843 -99.200 -91.000 HIS 3 0.900 -7.162 1.046 -3.701 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ovnA16 ASN 16 HA 0.03 -0.01 0.22 -0.75 4.76 4.25 2ovnA16 ASN 16 HB2 0.03 -0.04 0.10 -0.04 2.88 2.92 2ovnA16 ASN 16 HB3 0.01 0.00 -0.01 -0.04 2.79 2.75 2ovnA16 ASN 16 HD21 0.01 -0.04 0.05 -0.04 7.03 7.01 2ovnA16 ASN 16 HD22 0.01 0.04 0.03 -0.04 7.74 7.77 2ovnA16 TYR 17 H 0.09 0.17 0.08 -0.55 8.29 8.08 2ovnA16 TYR 17 HA -0.03 0.06 0.39 -0.75 4.56 4.22 2ovnA16 TYR 17 HB2 -0.07 0.08 -0.04 -0.04 3.06 3.00 2ovnA16 TYR 17 HB3 -0.11 0.33 -0.42 -0.04 2.98 2.74 2ovnA16 TYR 17 HD2 -0.14 0.09 0.11 -0.04 7.15 7.17 2ovnA16 TYR 17 HE2 -0.11 0.06 0.04 -0.04 6.85 6.80 2ovnA16 HIS 18 H -0.52 0.21 0.18 -0.55 8.41 7.73 2ovnA16 HIS 18 HA -0.21 0.06 0.41 -0.75 4.63 4.13 2ovnA16 HIS 18 HB2 -0.22 0.06 0.12 -0.04 3.26 3.18 2ovnA16 HIS 18 HB3 -0.37 0.03 0.19 -0.04 3.20 3.00 2ovnA16 HIS 18 HD2 -0.15 0.03 0.03 -0.04 6.97 6.84 2ovnA16 HIS 18 HE1 -0.10 0.04 -0.08 -0.04 7.75 7.57 2ovnA16 LEU 19 H -1.68 0.04 -0.54 -0.55 8.37 5.65 2ovnA16 LEU 19 HA -0.25 -0.01 0.33 -0.75 4.35 3.67 2ovnA16 LEU 19 HB2 0.00 -0.06 0.15 -0.04 1.64 1.69 2ovnA16 LEU 19 HB3 -0.03 0.21 0.06 -0.04 1.64 1.84 2ovnA16 LEU 19 HG 0.01 -0.00 0.03 -0.04 1.64 1.63 2ovnA16 LEU 19 HD13 -0.11 -0.03 0.03 -0.04 0.93 0.78 2ovnA16 LEU 19 HD23 0.15 0.02 0.01 -0.04 0.89 1.03 2ovnA16 GLU 20 H -0.12 0.81 -0.40 -0.55 8.60 8.34 2ovnA16 GLU 20 HA -0.01 0.01 0.38 -0.75 4.29 3.92 2ovnA16 GLU 20 HB2 -0.00 -0.03 0.05 -0.04 2.09 2.06 2ovnA16 GLU 20 HB3 -0.02 0.23 -0.12 -0.04 1.99 2.04 2ovnA16 GLU 20 HG2 -0.00 -0.05 -0.10 -0.04 2.34 2.14 2ovnA16 GLU 20 HG3 -0.02 -0.15 -0.07 -0.04 2.34 2.06 2ovnA16 ASN 21 H -0.04 0.21 -0.15 -0.55 8.53 8.01 2ovnA16 ASN 21 HA -0.01 0.04 0.45 -0.75 4.76 4.49 2ovnA16 ASN 21 HB2 0.00 0.06 0.22 -0.04 2.88 3.11 2ovnA16 ASN 21 HB3 -0.02 -0.02 0.06 -0.04 2.79 2.78 2ovnA16 ASN 21 HD21 -0.01 0.02 0.01 -0.04 7.03 7.01 2ovnA16 ASN 21 HD22 -0.00 0.00 -0.03 -0.04 7.74 7.66 2ovnA16 GLU 22 H 0.05 0.95 -0.07 -0.55 8.60 8.98 2ovnA16 GLU 22 HA 0.01 -0.01 0.38 -0.75 4.29 3.92 2ovnA16 GLU 22 HB2 0.19 0.00 0.03 -0.04 2.09 2.26 2ovnA16 GLU 22 HB3 0.05 0.07 0.07 -0.04 1.99 2.14 2ovnA16 GLU 22 HG2 0.17 -0.04 -0.07 -0.04 2.34 2.35 2ovnA16 GLU 22 HG3 0.15 0.01 -0.02 -0.04 2.34 2.43 2ovnA16 VAL 23 H 0.00 0.98 0.01 -0.55 8.24 8.69 2ovnA16 VAL 23 HA 0.01 -0.03 0.39 -0.75 4.13 3.74 2ovnA16 VAL 23 HB -0.00 0.20 0.19 -0.04 2.12 2.47 2ovnA16 VAL 23 HG13 0.00 -0.02 -0.04 -0.04 0.97 0.87 2ovnA16 VAL 23 HG23 0.00 -0.04 0.03 -0.04 0.95 0.91 2ovnA16 ALA 24 H -0.00 0.36 -0.40 -0.55 8.40 7.81 2ovnA16 ALA 24 HA -0.00 0.03 0.42 -0.75 4.34 4.03 2ovnA16 ALA 24 HB3 -0.00 0.05 0.12 -0.04 1.41 1.53 2ovnA16 ARG 25 H -0.00 0.43 -0.15 -0.55 8.46 8.19 2ovnA16 ARG 25 HA -0.01 0.01 0.43 -0.75 4.34 4.01 2ovnA16 ARG 25 HB2 -0.01 0.10 0.32 -0.04 1.90 2.28 2ovnA16 ARG 25 HB3 -0.02 -0.06 0.04 -0.04 1.80 1.72 2ovnA16 ARG 25 HG2 -0.03 -0.05 0.02 -0.04 1.67 1.57 2ovnA16 ARG 25 HG3 -0.02 0.20 0.08 -0.04 1.67 1.88 2ovnA16 ARG 25 HD2 -0.03 -0.06 -0.53 -0.04 3.22 2.55 2ovnA16 ARG 25 HD3 -0.06 -0.03 -0.05 -0.04 3.22 3.04 2ovnA16 LEU 26 H 0.00 0.97 0.05 -0.55 8.37 8.84 2ovnA16 LEU 26 HA 0.00 0.01 0.42 -0.75 4.35 4.03 2ovnA16 LEU 26 HB2 0.01 0.14 0.15 -0.04 1.64 1.90 2ovnA16 LEU 26 HB3 0.01 -0.01 -0.02 -0.04 1.64 1.57 2ovnA16 LEU 26 HG 0.01 -0.01 -0.00 -0.04 1.64 1.60 2ovnA16 LEU 26 HD13 0.00 -0.02 -0.06 -0.04 0.93 0.82 2ovnA16 LEU 26 HD23 0.02 0.01 -0.13 -0.04 0.89 0.76 2ovnA16 LYS 27 H 0.00 0.68 -0.11 -0.55 8.42 8.44 2ovnA16 LYS 27 HA 0.00 -0.05 0.42 -0.75 4.32 3.94 2ovnA16 LYS 27 HB2 0.00 0.09 0.17 -0.04 1.87 2.09 2ovnA16 LYS 27 HB3 -0.00 0.10 0.09 -0.04 1.79 1.94 2ovnA16 LYS 27 HG2 0.00 -0.02 0.11 -0.04 1.46 1.50 2ovnA16 LYS 27 HG3 0.00 -0.06 0.10 -0.04 1.46 1.47 2ovnA16 LYS 27 HD2 0.00 -0.04 0.01 -0.04 1.69 1.62 2ovnA16 LYS 27 HD3 -0.00 0.03 -0.01 -0.04 1.68 1.66 2ovnA16 LYS 27 HE2 -0.00 0.10 0.01 -0.04 2.99 3.06 2ovnA16 LYS 27 HE3 0.00 -0.05 0.03 -0.04 2.99 2.93 2ovnA16 LYS 28 H -0.00 0.27 -0.69 -0.55 8.42 7.44 2ovnA16 LYS 28 HA -0.00 -0.02 0.52 -0.75 4.32 4.07 2ovnA16 LYS 28 HB2 -0.00 0.23 0.13 -0.04 1.87 2.18 2ovnA16 LYS 28 HB3 -0.01 0.04 0.12 -0.04 1.79 1.91 2ovnA16 LYS 28 HG2 -0.00 -0.01 -0.06 -0.04 1.46 1.34 2ovnA16 LYS 28 HG3 -0.00 -0.03 0.02 -0.04 1.46 1.41 2ovnA16 LYS 28 HD2 -0.01 0.01 -0.02 -0.04 1.69 1.63 2ovnA16 LYS 28 HD3 -0.01 -0.01 -0.03 -0.04 1.68 1.59 2ovnA16 LYS 28 HE2 -0.00 -0.01 -0.02 -0.04 2.99 2.91 2ovnA16 LYS 28 HE3 -0.00 -0.01 -0.01 -0.04 2.99 2.93 2ovnA16 LEU 29 H -0.00 0.46 0.04 -0.55 8.37 8.32 2ovnA16 LEU 29 HA -0.00 0.07 0.48 -0.75 4.35 4.14 2ovnA16 LEU 29 HB2 -0.00 -0.05 0.09 -0.04 1.64 1.63 2ovnA16 LEU 29 HB3 -0.01 0.02 0.13 -0.04 1.64 1.74 2ovnA16 LEU 29 HG -0.00 0.12 0.14 -0.04 1.64 1.86 2ovnA16 LEU 29 HD13 -0.00 -0.02 -0.25 -0.04 0.93 0.62 2ovnA16 LEU 29 HD23 -0.00 -0.01 -0.10 -0.04 0.89 0.73 2ovnA16 VAL 30 H -0.00 0.32 -0.26 -0.55 8.24 7.75 2ovnA16 VAL 30 HA 0.00 0.09 0.73 -0.75 4.13 4.20 2ovnA16 VAL 30 HB 0.00 0.07 0.14 -0.04 2.12 2.29 2ovnA16 VAL 30 HG13 0.00 -0.03 -0.09 -0.04 0.97 0.81 2ovnA16 VAL 30 HG23 0.00 -0.03 -0.01 -0.04 0.95 0.87 2ovnA16 GLY 31 H 0.00 0.07 -0.15 -0.55 8.43 7.80 2ovnA16 GLY 31 HA2 0.00 0.10 0.69 -0.51 4.01 4.29 2ovnA16 GLY 31 HA3 0.00 -0.09 0.42 -0.51 4.01 3.83 2ovnA16 GLU 32 H -0.00 0.13 0.13 -0.55 8.60 8.31 2ovnA16 GLU 32 HA -0.00 0.28 0.73 -0.75 4.29 4.54 2ovnA16 GLU 32 HB2 -0.00 -0.03 -0.08 -0.04 2.09 1.94 2ovnA16 GLU 32 HB3 -0.00 -0.03 0.09 -0.04 1.99 2.01 2ovnA16 GLU 32 HG2 -0.00 0.08 0.06 -0.04 2.34 2.44 2ovnA16 GLU 32 HG3 -0.00 -0.04 0.01 -0.04 2.34 2.27