============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 0 rings ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1qytA19 GLY 25 HA2 0.00 -0.15 0.16 -0.51 4.01 3.51 1qytA19 GLY 25 HA3 0.00 0.03 0.18 -0.51 4.01 3.71 1qytA19 SER 26 H 0.00 0.03 0.09 -0.55 8.46 8.03 1qytA19 SER 26 HA 0.00 0.22 0.62 -0.75 4.49 4.58 1qytA19 SER 26 HB3 0.00 -0.04 0.13 -0.04 3.93 3.98 1qytA19 SER 26 HB2 0.00 -0.01 0.21 -0.04 3.95 4.10 1qytA19 ASN 27 H 0.00 0.06 0.16 -0.55 8.53 8.21 1qytA19 ASN 27 HA 0.00 0.17 0.67 -0.75 4.76 4.85 1qytA19 ASN 27 HB3 0.00 0.12 -0.20 -0.04 2.79 2.67 1qytA19 ASN 27 HD21 0.00 0.04 -0.06 -0.04 7.03 6.97 1qytA19 ASN 27 HD22 0.00 0.01 -0.01 -0.04 7.74 7.69 1qytA19 ASN 27 HB2 0.00 0.02 0.14 -0.04 2.88 2.99 1qytA19 LYS 28 H 0.00 0.10 0.12 -0.55 8.42 8.09 1qytA19 LYS 28 HA 0.00 0.17 0.48 -0.75 4.32 4.22 1qytA19 LYS 28 HB3 0.00 0.09 0.03 -0.04 1.79 1.87 1qytA19 LYS 28 HG3 0.00 0.03 0.06 -0.04 1.46 1.51 1qytA19 LYS 28 HD3 0.00 0.02 0.07 -0.04 1.68 1.73 1qytA19 LYS 28 HE3 0.00 0.01 0.02 -0.04 2.99 2.99 1qytA19 LYS 28 HB2 0.00 -0.08 0.16 -0.04 1.87 1.91 1qytA19 LYS 28 HG2 0.00 0.00 0.06 -0.04 1.46 1.49 1qytA19 LYS 28 HD2 0.00 0.02 0.09 -0.04 1.69 1.76 1qytA19 LYS 28 HE2 0.00 -0.01 0.03 -0.04 2.99 2.97 1qytA19 GLY 29 H 0.00 -0.13 -0.48 -0.55 8.43 7.28 1qytA19 GLY 29 HA2 0.00 0.26 0.85 -0.51 4.01 4.62 1qytA19 GLY 29 HA3 0.00 0.08 0.20 -0.51 4.01 3.79 1qytA19 ALA 30 H 0.00 -0.10 -0.10 -0.55 8.40 7.66 1qytA19 ALA 30 HA 0.00 0.16 0.41 -0.75 4.34 4.15 1qytA19 ALA 30 HB3 0.00 0.03 0.13 -0.04 1.41 1.52 1qytA19 ILE 31 H 0.00 0.14 -0.66 -0.55 8.25 7.17 1qytA19 ILE 31 HA 0.00 0.06 0.43 -0.75 4.18 3.92 1qytA19 ILE 31 HB 0.00 0.06 -0.05 -0.04 1.89 1.85 1qytA19 ILE 31 HG13 0.00 0.14 0.03 -0.04 1.21 1.34 1qytA19 ILE 31 HG23 0.00 -0.01 -0.03 -0.04 0.93 0.85 1qytA19 ILE 31 HD13 0.00 -0.01 0.00 -0.04 0.88 0.83 1qytA19 ILE 31 HG12 0.00 -0.02 0.01 -0.04 1.49 1.44 1qytA19 ILE 32 H 0.00 0.61 -0.62 -0.55 8.25 7.68 1qytA19 ILE 32 HA 0.00 0.07 0.79 -0.75 4.18 4.28 1qytA19 ILE 32 HB 0.00 0.06 0.03 -0.04 1.89 1.94 1qytA19 ILE 32 HG13 0.00 0.03 -0.57 -0.04 1.21 0.63 1qytA19 ILE 32 HG23 0.00 -0.02 -0.09 -0.04 0.93 0.78 1qytA19 ILE 32 HD13 0.00 -0.00 -0.04 -0.04 0.88 0.80 1qytA19 ILE 32 HG12 0.00 -0.00 0.03 -0.04 1.49 1.47 1qytA19 GLY 33 H 0.00 0.15 0.01 -0.55 8.43 8.04 1qytA19 GLY 33 HA2 0.00 0.03 0.32 -0.51 4.01 3.85 1qytA19 GLY 33 HA3 0.00 0.20 0.68 -0.51 4.01 4.38 1qytA19 LEU 34 H 0.00 0.19 -0.66 -0.55 8.37 7.35 1qytA19 LEU 34 HA 0.00 0.13 0.55 -0.75 4.35 4.28 1qytA19 LEU 34 HB3 0.00 0.30 0.13 -0.04 1.64 2.03 1qytA19 LEU 34 HG 0.00 -0.03 -0.01 -0.04 1.64 1.56 1qytA19 LEU 34 HD13 0.00 -0.05 -0.19 -0.04 0.93 0.66 1qytA19 LEU 34 HD23 0.00 -0.00 -0.01 -0.04 0.89 0.83 1qytA19 LEU 34 HB2 0.00 -0.03 0.06 -0.04 1.64 1.63 1qytA19 MET 35 H 0.00 0.12 -0.16 -0.55 8.47 7.89 1qytA19 MET 35 HA 0.00 0.18 0.33 -0.75 4.52 4.27 1qytA19 MET 35 HB3 0.00 0.02 0.04 -0.04 2.03 2.04 1qytA19 MET 35 HG3 0.00 0.04 -0.01 -0.04 2.56 2.55 1qytA19 MET 35 HE3 0.00 0.00 -0.00 -0.04 2.10 2.06 1qytA19 MET 35 HB2 0.00 0.05 0.02 -0.04 2.15 2.18 1qytA19 MET 35 HG2 0.00 0.01 -0.09 -0.04 2.63 2.51