============================================================================= 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 ============================================================================= 1p9iA1 GLN 3 HA 0.00 -0.04 0.20 -0.75 4.36 3.76 1p9iA1 GLN 3 HB2 0.00 0.03 -0.00 -0.04 2.15 2.13 1p9iA1 GLN 3 HB3 0.00 -0.00 0.03 -0.04 2.02 2.00 1p9iA1 GLN 3 HG2 0.00 0.02 0.05 -0.04 2.40 2.43 1p9iA1 GLN 3 HG3 0.00 0.05 0.02 -0.04 2.39 2.42 1p9iA1 GLN 3 HE21 0.00 0.02 0.02 -0.04 6.97 6.97 1p9iA1 GLN 3 HE22 0.00 0.03 0.03 -0.04 7.69 7.70 1p9iA1 LEU 4 H 0.00 0.27 0.13 -0.55 8.37 8.23 1p9iA1 LEU 4 HA 0.00 0.10 0.57 -0.75 4.35 4.27 1p9iA1 LEU 4 HB2 0.00 0.05 0.19 -0.04 1.64 1.84 1p9iA1 LEU 4 HB3 0.00 0.01 0.03 -0.04 1.64 1.64 1p9iA1 LEU 4 HG 0.00 0.03 0.02 -0.04 1.64 1.65 1p9iA1 LEU 4 HD13 0.00 -0.01 0.09 -0.04 0.93 0.97 1p9iA1 LEU 4 HD23 0.00 0.01 0.03 -0.04 0.89 0.90 1p9iA1 ASN 5 H 0.00 0.19 -0.04 -0.55 8.53 8.13 1p9iA1 ASN 5 HA 0.00 0.08 0.44 -0.75 4.76 4.52 1p9iA1 ASN 5 HB2 0.00 0.03 0.05 -0.04 2.88 2.92 1p9iA1 ASN 5 HB3 0.00 0.04 0.01 -0.04 2.79 2.79 1p9iA1 ASN 5 HD21 0.00 0.04 0.02 -0.04 7.03 7.05 1p9iA1 ASN 5 HD22 0.00 0.03 0.04 -0.04 7.74 7.76 1p9iA1 ALA 6 H 0.00 0.11 -0.39 -0.55 8.40 7.57 1p9iA1 ALA 6 HA 0.00 0.06 0.55 -0.75 4.34 4.20 1p9iA1 ALA 6 HB3 0.00 0.05 0.07 -0.04 1.41 1.49 1p9iA1 LEU 7 H 0.00 0.50 -0.14 -0.55 8.37 8.19 1p9iA1 LEU 7 HA 0.00 0.03 0.54 -0.75 4.35 4.17 1p9iA1 LEU 7 HB2 0.00 0.03 0.14 -0.04 1.64 1.77 1p9iA1 LEU 7 HB3 0.00 0.11 0.23 -0.04 1.64 1.93 1p9iA1 LEU 7 HG 0.00 -0.01 -0.19 -0.04 1.64 1.40 1p9iA1 LEU 7 HD13 0.00 -0.02 0.05 -0.04 0.93 0.93 1p9iA1 LEU 7 HD23 0.00 0.00 0.01 -0.04 0.89 0.86 1p9iA1 LEU 8 H 0.00 0.60 -0.03 -0.55 8.37 8.40 1p9iA1 LEU 8 HA 0.00 0.01 0.43 -0.75 4.35 4.04 1p9iA1 LEU 8 HB2 0.00 0.00 0.11 -0.04 1.64 1.71 1p9iA1 LEU 8 HB3 0.00 0.10 0.20 -0.04 1.64 1.90 1p9iA1 LEU 8 HG 0.00 0.01 -0.25 -0.04 1.64 1.35 1p9iA1 LEU 8 HD13 0.00 -0.01 0.03 -0.04 0.93 0.91 1p9iA1 LEU 8 HD23 0.00 -0.00 -0.01 -0.04 0.89 0.84 1p9iA1 ALA 9 H 0.00 0.60 -0.19 -0.55 8.40 8.26 1p9iA1 ALA 9 HA 0.00 -0.00 0.41 -0.75 4.34 3.99 1p9iA1 ALA 9 HB3 0.00 0.02 0.12 -0.04 1.41 1.50 1p9iA1 SER 10 H 0.00 0.55 -0.16 -0.55 8.46 8.31 1p9iA1 SER 10 HA 0.00 0.01 0.49 -0.75 4.49 4.24 1p9iA1 SER 10 HB2 0.00 0.00 0.17 -0.04 3.95 4.08 1p9iA1 SER 10 HB3 0.00 0.00 0.20 -0.04 3.93 4.08 1p9iA1 LEU 11 H 0.00 0.66 -0.04 -0.55 8.37 8.45 1p9iA1 LEU 11 HA 0.00 -0.00 0.48 -0.75 4.35 4.07 1p9iA1 LEU 11 HB2 0.00 0.12 0.19 -0.04 1.64 1.91 1p9iA1 LEU 11 HB3 0.00 -0.05 0.02 -0.04 1.64 1.57 1p9iA1 LEU 11 HG 0.00 0.03 0.07 -0.04 1.64 1.70 1p9iA1 LEU 11 HD13 0.00 -0.01 -0.04 -0.04 0.93 0.84 1p9iA1 LEU 11 HD23 0.00 -0.01 0.03 -0.04 0.89 0.86 1p9iA1 GLU 12 H 0.00 0.65 -0.13 -0.55 8.60 8.57 1p9iA1 GLU 12 HA 0.00 0.00 0.50 -0.75 4.29 4.04 1p9iA1 GLU 12 HB2 0.00 0.10 0.18 -0.04 2.09 2.33 1p9iA1 GLU 12 HB3 0.00 -0.05 0.01 -0.04 1.99 1.91 1p9iA1 GLU 12 HG2 0.00 -0.05 0.04 -0.04 2.34 2.29 1p9iA1 GLU 12 HG3 0.00 0.05 0.07 -0.04 2.34 2.42 1p9iA1 ALA 13 H 0.00 0.64 -0.09 -0.55 8.40 8.40 1p9iA1 ALA 13 HA 0.00 0.01 0.51 -0.75 4.34 4.11 1p9iA1 ALA 13 HB3 0.00 0.03 0.13 -0.04 1.41 1.53 1p9iA1 GLU 14 H 0.00 0.64 -0.07 -0.55 8.60 8.62 1p9iA1 GLU 14 HA 0.00 -0.01 0.51 -0.75 4.29 4.04 1p9iA1 GLU 14 HB2 0.00 0.12 0.17 -0.04 2.09 2.34 1p9iA1 GLU 14 HB3 0.00 0.06 0.12 -0.04 1.99 2.13 1p9iA1 GLU 14 HG2 0.00 -0.04 -0.02 -0.04 2.34 2.24 1p9iA1 GLU 14 HG3 0.00 -0.03 0.08 -0.04 2.34 2.35 1p9iA1 ASN 15 H 0.00 0.70 -0.10 -0.55 8.53 8.58 1p9iA1 ASN 15 HA 0.00 -0.02 0.42 -0.75 4.76 4.41 1p9iA1 ASN 15 HB2 0.00 0.00 0.15 -0.04 2.88 2.99 1p9iA1 ASN 15 HB3 0.00 0.12 0.22 -0.04 2.79 3.09 1p9iA1 ASN 15 HD21 0.00 -0.01 -0.00 -0.04 7.03 6.98 1p9iA1 ASN 15 HD22 0.00 -0.00 0.03 -0.04 7.74 7.72 1p9iA1 LYS 16 H 0.00 0.61 -0.15 -0.55 8.42 8.33 1p9iA1 LYS 16 HA 0.00 0.00 0.54 -0.75 4.32 4.11 1p9iA1 LYS 16 HB2 0.00 0.03 0.16 -0.04 1.87 2.02 1p9iA1 LYS 16 HB3 0.00 0.13 0.20 -0.04 1.79 2.08 1p9iA1 LYS 16 HG2 0.00 -0.03 -0.13 -0.04 1.46 1.26 1p9iA1 LYS 16 HG3 0.00 -0.03 0.05 -0.04 1.46 1.43 1p9iA1 GLN 17 H 0.00 0.58 -0.11 -0.55 8.47 8.39 1p9iA1 GLN 17 HA 0.00 0.00 0.48 -0.75 4.36 4.09 1p9iA1 LEU 18 H 0.00 0.70 -0.05 -0.55 8.37 8.47 1p9iA1 LEU 18 HA 0.00 -0.00 0.46 -0.75 4.35 4.05 1p9iA1 LEU 18 HB2 0.00 0.10 0.17 -0.04 1.64 1.86 1p9iA1 LEU 18 HB3 0.00 -0.05 0.02 -0.04 1.64 1.57 1p9iA1 LEU 18 HG 0.00 0.11 0.08 -0.04 1.64 1.78 1p9iA1 LEU 18 HD13 0.00 -0.02 -0.06 -0.04 0.93 0.81 1p9iA1 LEU 18 HD23 0.00 -0.02 0.01 -0.04 0.89 0.85 1p9iA1 LYS 19 H 0.00 0.63 -0.12 -0.55 8.42 8.38 1p9iA1 LYS 19 HA 0.00 -0.01 0.53 -0.75 4.32 4.08 1p9iA1 LYS 19 HB2 0.00 0.15 0.22 -0.04 1.87 2.20 1p9iA1 LYS 19 HB3 0.00 -0.06 0.06 -0.04 1.79 1.75 1p9iA1 LYS 19 HG2 0.00 -0.06 0.07 -0.04 1.46 1.43 1p9iA1 LYS 19 HG3 0.00 0.09 0.11 -0.04 1.46 1.61 1p9iA1 LYS 19 HD2 0.00 0.02 -0.04 -0.04 1.69 1.63 1p9iA1 LYS 19 HD3 0.00 -0.03 0.02 -0.04 1.68 1.63 1p9iA1 LYS 19 HE2 0.00 -0.02 0.01 -0.04 2.99 2.94 1p9iA1 LYS 19 HE3 0.00 -0.01 -0.00 -0.04 2.99 2.94 1p9iA1 ALA 20 H 0.00 0.48 -0.23 -0.55 8.40 8.10 1p9iA1 ALA 20 HA 0.00 0.01 0.46 -0.75 4.34 4.06 1p9iA1 ALA 20 HB3 0.00 0.03 0.13 -0.04 1.41 1.53 1p9iA1 LYS 21 H 0.00 0.59 -0.06 -0.55 8.42 8.39 1p9iA1 LYS 21 HA 0.00 0.00 0.54 -0.75 4.32 4.11 1p9iA1 LYS 21 HB2 0.00 0.03 0.14 -0.04 1.87 2.00 1p9iA1 LYS 21 HB3 0.00 0.10 0.21 -0.04 1.79 2.06 1p9iA1 LYS 21 HG2 0.00 -0.01 0.00 -0.04 1.46 1.41 1p9iA1 LYS 21 HG3 0.00 -0.02 -0.15 -0.04 1.46 1.24 1p9iA1 LYS 21 HD2 0.00 -0.06 0.11 -0.04 1.69 1.70 1p9iA1 LYS 21 HD3 0.00 0.01 0.04 -0.04 1.68 1.69 1p9iA1 LYS 21 HE2 0.00 0.01 -0.00 -0.04 2.99 2.95 1p9iA1 LYS 21 HE3 0.00 -0.01 0.00 -0.04 2.99 2.94 1p9iA1 VAL 22 H 0.00 0.70 -0.09 -0.55 8.24 8.30 1p9iA1 VAL 22 HA 0.00 -0.01 0.53 -0.75 4.13 3.90 1p9iA1 VAL 22 HB 0.00 0.16 0.21 -0.04 2.12 2.45 1p9iA1 VAL 22 HG13 0.00 -0.02 -0.07 -0.04 0.97 0.84 1p9iA1 VAL 22 HG23 0.00 0.03 0.06 -0.04 0.95 1.00 1p9iA1 GLU 23 H 0.00 0.48 -0.21 -0.55 8.60 8.32 1p9iA1 GLU 23 HA 0.00 -0.01 0.36 -0.75 4.29 3.88 1p9iA1 GLU 23 HB2 0.00 0.15 0.23 -0.04 2.09 2.42 1p9iA1 GLU 23 HB3 0.00 -0.05 0.04 -0.04 1.99 1.93 1p9iA1 GLU 23 HG2 0.00 0.25 0.11 -0.04 2.34 2.65 1p9iA1 GLU 23 HG3 0.00 -0.05 0.03 -0.04 2.34 2.28 1p9iA1 GLU 24 H 0.00 0.56 -0.12 -0.55 8.60 8.49 1p9iA1 GLU 24 HA 0.00 0.00 0.44 -0.75 4.29 3.98 1p9iA1 GLU 24 HB2 0.00 -0.01 0.13 -0.04 2.09 2.17 1p9iA1 GLU 24 HB3 0.00 0.11 0.23 -0.04 1.99 2.29 1p9iA1 GLU 24 HG2 0.00 -0.00 -0.31 -0.04 2.34 1.99 1p9iA1 GLU 24 HG3 0.00 -0.04 0.03 -0.04 2.34 2.29 1p9iA1 LEU 25 H 0.00 0.67 -0.06 -0.55 8.37 8.44 1p9iA1 LEU 25 HA 0.00 0.00 0.42 -0.75 4.35 4.01 1p9iA1 LEU 25 HB2 0.00 0.07 0.17 -0.04 1.64 1.85 1p9iA1 LEU 25 HB3 0.00 -0.05 0.06 -0.04 1.64 1.61 1p9iA1 LEU 25 HG 0.00 0.09 0.09 -0.04 1.64 1.78 1p9iA1 LEU 25 HD13 0.00 -0.02 -0.03 -0.04 0.93 0.84 1p9iA1 LEU 25 HD23 0.00 -0.02 -0.00 -0.04 0.89 0.83 1p9iA1 LEU 26 H 0.00 0.74 -0.04 -0.55 8.37 8.53 1p9iA1 LEU 26 HA 0.00 -0.01 0.52 -0.75 4.35 4.10 1p9iA1 LEU 26 HB2 0.00 0.13 0.17 -0.04 1.64 1.90 1p9iA1 LEU 26 HB3 0.00 -0.05 -0.03 -0.04 1.64 1.52 1p9iA1 LEU 26 HG 0.00 0.17 0.10 -0.04 1.64 1.87 1p9iA1 LEU 26 HD13 0.00 -0.03 -0.07 -0.04 0.93 0.79 1p9iA1 LEU 26 HD23 0.00 -0.02 0.02 -0.04 0.89 0.85 1p9iA1 ALA 27 H 0.00 0.54 -0.19 -0.55 8.40 8.20 1p9iA1 ALA 27 HA 0.00 -0.00 0.45 -0.75 4.34 4.04 1p9iA1 ALA 27 HB3 0.00 0.02 0.14 -0.04 1.41 1.53 1p9iA1 LYS 28 H 0.00 0.46 -0.18 -0.55 8.42 8.14 1p9iA1 LYS 28 HA 0.00 0.00 0.46 -0.75 4.32 4.03 1p9iA1 LYS 28 HB2 0.00 -0.02 0.10 -0.04 1.87 1.91 1p9iA1 LYS 28 HB3 0.00 0.09 0.17 -0.04 1.79 2.01 1p9iA1 LYS 28 HG2 0.00 -0.05 -0.02 -0.04 1.46 1.35 1p9iA1 LYS 28 HG3 0.00 0.03 -0.13 -0.04 1.46 1.32 1p9iA1 LYS 28 HD2 0.00 -0.01 0.07 -0.04 1.69 1.71 1p9iA1 LYS 28 HD3 0.00 -0.02 0.02 -0.04 1.68 1.64 1p9iA1 LYS 28 HE2 0.00 -0.02 0.00 -0.04 2.99 2.92 1p9iA1 LYS 28 HE3 0.00 0.02 -0.00 -0.04 2.99 2.97 1p9iA1 VAL 29 H 0.00 0.53 -0.09 -0.55 8.24 8.13 1p9iA1 VAL 29 HA 0.00 -0.00 0.45 -0.75 4.13 3.82 1p9iA1 VAL 29 HB 0.00 0.12 0.23 -0.04 2.12 2.43 1p9iA1 VAL 29 HG13 0.00 -0.03 -0.06 -0.04 0.97 0.84 1p9iA1 VAL 29 HG23 0.00 0.01 0.05 -0.04 0.95 0.97 1p9iA1 GLY 30 H 0.00 0.36 -0.34 -0.55 8.43 7.91 1p9iA1 GLY 30 HA2 0.00 -0.03 0.36 -0.51 4.01 3.83 1p9iA1 GLY 30 HA3 0.00 -0.06 0.31 -0.51 4.01 3.74 1p9iA1 GLU 31 H 0.00 0.41 -0.66 -0.55 8.60 7.80 1p9iA1 GLU 31 HA 0.00 0.06 0.49 -0.75 4.29 4.08 1p9iA1 GLU 31 HB2 0.00 0.24 0.15 -0.04 2.09 2.44 1p9iA1 GLU 31 HB3 0.00 -0.10 0.08 -0.04 1.99 1.93 1p9iA1 GLU 31 HG2 0.00 0.19 0.00 -0.04 2.34 2.50 1p9iA1 GLU 31 HG3 0.00 -0.09 0.02 -0.04 2.34 2.24