============================================================================= 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 ============================================================================= 1wfbB1 ASP 1 HA 0.00 0.06 0.19 -0.75 4.63 4.13 1wfbB1 ASP 1 HB2 0.00 -0.07 0.13 -0.04 2.71 2.72 1wfbB1 ASP 1 HB3 0.00 0.11 0.08 -0.04 2.70 2.85 1wfbB1 THR 2 H 0.00 0.18 0.12 -0.55 8.28 8.03 1wfbB1 THR 2 HA 0.00 0.09 0.31 -0.75 4.39 4.03 1wfbB1 THR 2 HB 0.00 0.01 0.14 -0.04 4.32 4.43 1wfbB1 THR 2 HG23 0.00 0.02 0.01 -0.04 1.22 1.21 1wfbB1 ALA 3 H 0.00 0.10 -0.16 -0.55 8.40 7.79 1wfbB1 ALA 3 HA 0.00 0.08 0.28 -0.75 4.34 3.95 1wfbB1 ALA 3 HB3 0.00 0.03 0.06 -0.04 1.41 1.46 1wfbB1 SER 4 H 0.00 0.17 -0.18 -0.55 8.46 7.91 1wfbB1 SER 4 HA 0.00 0.04 0.48 -0.75 4.49 4.26 1wfbB1 SER 4 HB2 0.00 0.25 0.12 -0.04 3.95 4.28 1wfbB1 SER 4 HB3 0.00 -0.01 -0.02 -0.04 3.93 3.86 1wfbB1 ASP 5 H 0.00 0.59 -0.08 -0.55 8.40 8.36 1wfbB1 ASP 5 HA 0.00 0.03 0.51 -0.75 4.63 4.42 1wfbB1 ASP 5 HB2 0.00 0.04 0.13 -0.04 2.71 2.85 1wfbB1 ASP 5 HB3 0.00 -0.03 -0.01 -0.04 2.70 2.62 1wfbB1 ALA 6 H 0.00 0.72 -0.07 -0.55 8.40 8.50 1wfbB1 ALA 6 HA 0.00 0.02 0.44 -0.75 4.34 4.05 1wfbB1 ALA 6 HB3 0.00 0.02 0.11 -0.04 1.41 1.50 1wfbB1 ALA 7 H 0.00 0.46 -0.17 -0.55 8.40 8.14 1wfbB1 ALA 7 HA 0.00 0.02 0.41 -0.75 4.34 4.01 1wfbB1 ALA 7 HB3 0.00 0.04 0.14 -0.04 1.41 1.55 1wfbB1 ALA 8 H 0.00 0.67 -0.06 -0.55 8.40 8.46 1wfbB1 ALA 8 HA 0.00 0.00 0.45 -0.75 4.34 4.04 1wfbB1 ALA 8 HB3 0.00 0.03 0.13 -0.04 1.41 1.52 1wfbB1 ALA 9 H 0.00 0.60 -0.17 -0.55 8.40 8.28 1wfbB1 ALA 9 HA 0.00 0.00 0.46 -0.75 4.34 4.05 1wfbB1 ALA 9 HB3 0.00 0.03 0.13 -0.04 1.41 1.54 1wfbB1 ALA 10 H 0.00 0.58 -0.13 -0.55 8.40 8.30 1wfbB1 ALA 10 HA 0.00 0.00 0.42 -0.75 4.34 4.01 1wfbB1 ALA 10 HB3 0.00 0.03 0.13 -0.04 1.41 1.54 1wfbB1 ALA 11 H 0.00 0.62 -0.07 -0.55 8.40 8.41 1wfbB1 ALA 11 HA 0.00 0.01 0.44 -0.75 4.34 4.03 1wfbB1 ALA 11 HB3 0.00 0.02 0.13 -0.04 1.41 1.52 1wfbB1 LEU 12 H 0.00 0.70 -0.04 -0.55 8.37 8.48 1wfbB1 LEU 12 HA 0.00 0.01 0.44 -0.75 4.35 4.04 1wfbB1 LEU 12 HB2 0.00 0.02 0.13 -0.04 1.64 1.74 1wfbB1 LEU 12 HB3 0.00 0.09 0.17 -0.04 1.64 1.86 1wfbB1 LEU 12 HG 0.00 -0.02 -0.17 -0.04 1.64 1.42 1wfbB1 LEU 12 HD13 0.00 -0.02 0.05 -0.04 0.93 0.92 1wfbB1 LEU 12 HD23 0.00 -0.00 -0.01 -0.04 0.89 0.84 1wfbB1 THR 13 H 0.00 0.65 -0.07 -0.55 8.28 8.31 1wfbB1 THR 13 HA 0.00 -0.01 0.50 -0.75 4.39 4.13 1wfbB1 THR 13 HB 0.00 0.09 0.18 -0.04 4.32 4.55 1wfbB1 THR 13 HG23 0.00 -0.03 -0.04 -0.04 1.22 1.12 1wfbB1 ALA 14 H 0.00 0.68 -0.12 -0.55 8.40 8.42 1wfbB1 ALA 14 HA 0.00 0.00 0.43 -0.75 4.34 4.01 1wfbB1 ALA 14 HB3 0.00 0.03 0.14 -0.04 1.41 1.53 1wfbB1 ALA 15 H 0.00 0.62 -0.09 -0.55 8.40 8.38 1wfbB1 ALA 15 HA 0.00 -0.00 0.36 -0.75 4.34 3.94 1wfbB1 ALA 15 HB3 0.00 0.03 0.15 -0.04 1.41 1.55 1wfbB1 ASN 16 H 0.00 0.64 -0.13 -0.55 8.53 8.50 1wfbB1 ASN 16 HD21 0.00 -0.04 -0.02 -0.04 7.03 6.93 1wfbB1 ASN 16 HD22 0.00 -0.01 -0.01 -0.04 7.74 7.68 1wfbB1 ASN 16 HA 0.00 -0.00 0.40 -0.75 4.76 4.40 1wfbB1 ASN 16 HB2 0.00 0.15 0.19 -0.04 2.88 3.18 1wfbB1 ASN 16 HB3 0.00 -0.06 0.03 -0.04 2.79 2.71 1wfbB1 ALA 17 H 0.00 0.56 -0.15 -0.55 8.40 8.26 1wfbB1 ALA 17 HA 0.00 0.00 0.53 -0.75 4.34 4.12 1wfbB1 ALA 17 HB3 0.00 0.03 0.15 -0.04 1.41 1.55 1wfbB1 LYS 18 H 0.00 0.65 -0.07 -0.55 8.42 8.44 1wfbB1 LYS 18 HA 0.00 -0.01 0.46 -0.75 4.32 4.02 1wfbB1 LYS 18 HB2 0.00 0.02 0.13 -0.04 1.87 1.98 1wfbB1 LYS 18 HB3 0.00 0.15 0.21 -0.04 1.79 2.11 1wfbB1 LYS 18 HG2 0.00 -0.00 0.01 -0.04 1.46 1.42 1wfbB1 LYS 18 HG3 0.00 -0.02 -0.15 -0.04 1.46 1.25 1wfbB1 LYS 18 HD2 0.00 -0.06 0.10 -0.04 1.69 1.68 1wfbB1 LYS 18 HD3 0.00 0.01 0.03 -0.04 1.68 1.69 1wfbB1 LYS 18 HE2 0.00 0.01 -0.01 -0.04 2.99 2.96 1wfbB1 LYS 18 HE3 0.00 -0.02 -0.01 -0.04 2.99 2.91 1wfbB1 ALA 19 H 0.00 0.66 -0.07 -0.55 8.40 8.43 1wfbB1 ALA 19 HA 0.00 -0.01 0.40 -0.75 4.34 3.98 1wfbB1 ALA 19 HB3 0.00 0.04 0.14 -0.04 1.41 1.54 1wfbB1 ALA 20 H 0.00 0.61 -0.10 -0.55 8.40 8.36 1wfbB1 ALA 20 HA 0.00 -0.02 0.51 -0.75 4.34 4.08 1wfbB1 ALA 20 HB3 0.00 0.04 0.15 -0.04 1.41 1.56 1wfbB1 ALA 21 H 0.00 0.51 -0.21 -0.55 8.40 8.15 1wfbB1 ALA 21 HA 0.00 0.00 0.45 -0.75 4.34 4.04 1wfbB1 ALA 21 HB3 0.00 0.03 0.15 -0.04 1.41 1.55 1wfbB1 GLU 22 H 0.00 0.59 -0.08 -0.55 8.60 8.56 1wfbB1 GLU 22 HA 0.00 0.00 0.44 -0.75 4.29 3.97 1wfbB1 GLU 22 HB2 0.00 0.16 0.22 -0.04 2.09 2.43 1wfbB1 GLU 22 HB3 0.00 -0.05 0.03 -0.04 1.99 1.92 1wfbB1 GLU 22 HG2 0.00 -0.05 0.04 -0.04 2.34 2.29 1wfbB1 GLU 22 HG3 0.00 0.13 0.07 -0.04 2.34 2.50 1wfbB1 LEU 23 H 0.00 0.54 -0.11 -0.55 8.37 8.25 1wfbB1 LEU 23 HA 0.00 0.00 0.48 -0.75 4.35 4.08 1wfbB1 LEU 23 HB2 0.00 0.15 0.24 -0.04 1.64 2.00 1wfbB1 LEU 23 HB3 0.00 -0.03 0.05 -0.04 1.64 1.62 1wfbB1 LEU 23 HG 0.00 -0.02 0.03 -0.04 1.64 1.61 1wfbB1 LEU 23 HD13 0.00 -0.02 0.04 -0.04 0.93 0.91 1wfbB1 LEU 23 HD23 0.00 0.07 0.02 -0.04 0.89 0.94 1wfbB1 THR 24 H 0.00 0.59 -0.11 -0.55 8.28 8.21 1wfbB1 THR 24 HA 0.00 -0.00 0.43 -0.75 4.39 4.06 1wfbB1 THR 24 HB 0.00 0.11 0.21 -0.04 4.32 4.60 1wfbB1 THR 24 HG23 0.00 -0.02 -0.02 -0.04 1.22 1.13 1wfbB1 ALA 25 H 0.00 0.62 -0.12 -0.55 8.40 8.35 1wfbB1 ALA 25 HA 0.00 -0.01 0.43 -0.75 4.34 4.01 1wfbB1 ALA 25 HB3 0.00 0.02 0.13 -0.04 1.41 1.53 1wfbB1 ALA 26 H 0.00 0.70 -0.02 -0.55 8.40 8.53 1wfbB1 ALA 26 HA 0.00 0.00 0.41 -0.75 4.34 4.00 1wfbB1 ALA 26 HB3 0.00 0.02 0.13 -0.04 1.41 1.52 1wfbB1 ASN 27 H 0.00 0.57 -0.22 -0.55 8.53 8.33 1wfbB1 ASN 27 HD21 0.00 -0.03 -0.01 -0.04 7.03 6.96 1wfbB1 ASN 27 HD22 0.00 0.01 -0.00 -0.04 7.74 7.71 1wfbB1 ASN 27 HA 0.00 0.00 0.34 -0.75 4.76 4.35 1wfbB1 ASN 27 HB2 0.00 0.21 0.18 -0.04 2.88 3.22 1wfbB1 ASN 27 HB3 0.00 0.05 0.15 -0.04 2.79 2.95 1wfbB1 ALA 28 H 0.00 0.69 0.01 -0.55 8.40 8.55 1wfbB1 ALA 28 HA 0.00 0.00 0.46 -0.75 4.34 4.05 1wfbB1 ALA 28 HB3 0.00 0.01 0.12 -0.04 1.41 1.51 1wfbB1 ALA 29 H 0.00 0.64 -0.13 -0.55 8.40 8.37 1wfbB1 ALA 29 HA 0.00 -0.00 0.46 -0.75 4.34 4.04 1wfbB1 ALA 29 HB3 0.00 0.02 0.11 -0.04 1.41 1.50 1wfbB1 ALA 30 H 0.00 0.60 -0.12 -0.55 8.40 8.34 1wfbB1 ALA 30 HA 0.00 0.00 0.44 -0.75 4.34 4.03 1wfbB1 ALA 30 HB3 0.00 0.04 0.13 -0.04 1.41 1.53 1wfbB1 ALA 31 H 0.00 0.56 -0.15 -0.55 8.40 8.27 1wfbB1 ALA 31 HA 0.00 0.00 0.43 -0.75 4.34 4.02 1wfbB1 ALA 31 HB3 0.00 0.03 0.13 -0.04 1.41 1.53 1wfbB1 ALA 32 H 0.00 0.57 -0.09 -0.55 8.40 8.33 1wfbB1 ALA 32 HA 0.00 -0.01 0.42 -0.75 4.34 4.00 1wfbB1 ALA 32 HB3 0.00 0.02 0.14 -0.04 1.41 1.53 1wfbB1 ALA 33 H 0.00 0.63 -0.12 -0.55 8.40 8.36 1wfbB1 ALA 33 HA 0.00 -0.00 0.30 -0.75 4.34 3.88 1wfbB1 ALA 33 HB3 0.00 0.01 0.10 -0.04 1.41 1.48 1wfbB1 ALA 34 H 0.00 0.58 -0.18 -0.55 8.40 8.25 1wfbB1 ALA 34 HA 0.00 -0.00 0.43 -0.75 4.34 4.01 1wfbB1 ALA 34 HB3 0.00 0.01 0.13 -0.04 1.41 1.52 1wfbB1 THR 35 H 0.00 0.51 -0.17 -0.55 8.28 8.07 1wfbB1 THR 35 HA 0.00 -0.01 0.25 -0.75 4.39 3.88 1wfbB1 THR 35 HB 0.00 -0.07 0.06 -0.04 4.32 4.27 1wfbB1 THR 35 HG23 0.00 0.09 0.07 -0.04 1.22 1.34 1wfbB1 ALA 36 H 0.00 0.36 -0.24 -0.55 8.40 7.97 1wfbB1 ALA 36 HA 0.00 0.01 0.33 -0.75 4.34 3.92 1wfbB1 ALA 36 HB3 0.00 0.01 0.07 -0.04 1.41 1.45 1wfbB1 ARG 37 H 0.00 0.33 -0.48 -0.55 8.46 7.76 1wfbB1 ARG 37 HA 0.00 0.11 0.61 -0.75 4.34 4.31 1wfbB1 ARG 37 HB2 0.00 0.13 0.12 -0.04 1.90 2.10 1wfbB1 ARG 37 HB3 0.00 -0.08 0.07 -0.04 1.80 1.74 1wfbB1 ARG 37 HG2 0.00 -0.05 -0.04 -0.04 1.67 1.54 1wfbB1 ARG 37 HG3 0.00 -0.04 -0.23 -0.04 1.67 1.36 1wfbB1 ARG 37 HD2 0.00 0.15 -0.06 -0.04 3.22 3.27 1wfbB1 ARG 37 HD3 0.00 -0.07 -0.02 -0.04 3.22 3.08