============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 1 rings ring int. center anis. iso. PHE 9 1.000 -2.212 0.164 8.628 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xkmA20 GLU 1 HA -0.00 -0.05 0.17 -0.75 4.29 3.65 1xkmA20 GLU 1 HB2 -0.00 -0.01 0.04 -0.04 2.09 2.07 1xkmA20 GLU 1 HB3 -0.00 -0.01 0.04 -0.04 1.99 1.98 1xkmA20 GLU 1 HG2 -0.00 -0.01 -0.01 -0.04 2.34 2.27 1xkmA20 GLU 1 HG3 -0.00 -0.01 -0.19 -0.04 2.34 2.09 1xkmA20 ASN 2 H -0.00 0.13 0.09 -0.55 8.53 8.21 1xkmA20 ASN 2 HA -0.01 0.14 0.91 -0.75 4.76 5.05 1xkmA20 ASN 2 HB2 -0.00 -0.02 -0.04 -0.04 2.88 2.78 1xkmA20 ASN 2 HB3 -0.01 -0.01 0.00 -0.04 2.79 2.74 1xkmA20 ASN 2 HD21 -0.01 0.49 -0.05 -0.04 7.03 7.43 1xkmA20 ASN 2 HD22 -0.01 -0.08 0.05 -0.04 7.74 7.66 1xkmA20 ARG 3 H -0.01 0.12 0.13 -0.55 8.46 8.15 1xkmA20 ARG 3 HA -0.01 0.06 0.57 -0.75 4.34 4.20 1xkmA20 ARG 3 HB2 -0.03 0.00 0.01 -0.04 1.90 1.84 1xkmA20 ARG 3 HB3 -0.02 0.03 0.09 -0.04 1.80 1.86 1xkmA20 ARG 3 HG2 -0.02 -0.04 0.13 -0.04 1.67 1.70 1xkmA20 ARG 3 HG3 -0.02 0.00 -0.02 -0.04 1.67 1.59 1xkmA20 ARG 3 HD2 -0.01 0.01 0.05 -0.04 3.22 3.22 1xkmA20 ARG 3 HD3 -0.02 0.01 0.03 -0.04 3.22 3.20 1xkmA20 GLU 4 H -0.02 0.23 0.20 -0.55 8.60 8.46 1xkmA20 GLU 4 HA -0.03 0.06 0.50 -0.75 4.29 4.08 1xkmA20 GLU 4 HB2 -0.01 -0.01 0.03 -0.04 2.09 2.06 1xkmA20 GLU 4 HB3 -0.01 0.15 -0.25 -0.04 1.99 1.84 1xkmA20 GLU 4 HG2 -0.00 0.01 -0.05 -0.04 2.34 2.26 1xkmA20 GLU 4 HG3 0.00 -0.04 -0.33 -0.04 2.34 1.93 1xkmA20 VAL 5 H -0.03 0.15 0.10 -0.55 8.24 7.91 1xkmA20 VAL 5 HA -0.07 0.12 0.58 -0.75 4.13 4.00 1xkmA20 VAL 5 HB -0.03 -0.00 0.18 -0.04 2.12 2.22 1xkmA20 VAL 5 HG13 -0.19 0.01 -0.03 -0.04 0.97 0.72 1xkmA20 VAL 5 HG23 -0.17 0.01 0.02 -0.04 0.95 0.76 1xkmA20 PRO 6 HA 0.04 0.19 0.34 -0.51 4.44 4.50 1xkmA20 PRO 6 HB2 0.04 -0.09 0.09 -0.04 2.28 2.28 1xkmA20 PRO 6 HB3 0.03 0.13 0.10 -0.04 2.02 2.25 1xkmA20 PRO 6 HG2 0.10 -0.24 0.06 -0.04 2.03 1.91 1xkmA20 PRO 6 HG3 0.05 0.12 0.10 -0.04 2.03 2.25 1xkmA20 PRO 6 HD2 0.05 0.03 0.27 -0.04 3.68 3.99 1xkmA20 PRO 6 HD3 0.01 0.41 0.38 -0.04 3.65 4.41 1xkmA20 PRO 7 HA 0.05 0.10 0.44 -0.51 4.44 4.51 1xkmA20 PRO 7 HB2 0.02 0.02 0.07 -0.04 2.28 2.35 1xkmA20 PRO 7 HB3 0.02 0.07 0.11 -0.04 2.02 2.17 1xkmA20 PRO 7 HG2 0.02 0.08 0.10 -0.04 2.03 2.19 1xkmA20 PRO 7 HG3 0.02 0.09 0.12 -0.04 2.03 2.22 1xkmA20 PRO 7 HD2 0.03 0.09 0.23 -0.04 3.68 3.99 1xkmA20 PRO 7 HD3 0.03 0.21 0.23 -0.04 3.65 4.08 1xkmA20 GLY 8 H 0.04 0.16 -0.23 -0.55 8.43 7.86 1xkmA20 GLY 8 HA2 0.02 0.06 0.36 -0.51 4.01 3.94 1xkmA20 GLY 8 HA3 0.05 0.09 0.23 -0.51 4.01 3.87 1xkmA20 PHE 9 H 0.18 0.49 -0.37 -0.55 8.34 8.08 1xkmA20 PHE 9 HA 0.00 0.06 0.52 -0.75 4.62 4.44 1xkmA20 PHE 9 HB2 0.00 -0.01 0.10 -0.04 3.15 3.20 1xkmA20 PHE 9 HB3 0.00 0.18 0.10 -0.04 3.06 3.30 1xkmA20 PHE 9 HD2 0.00 0.01 -0.04 -0.04 7.28 7.20 1xkmA20 PHE 9 HE2 0.00 0.02 -0.04 -0.04 7.38 7.32 1xkmA20 PHE 9 HZ 0.00 0.02 -0.03 -0.04 7.32 7.27 1xkmA20 THR 10 H 0.08 0.27 -0.03 -0.55 8.28 8.05 1xkmA20 THR 10 HA -0.27 0.03 0.43 -0.75 4.39 3.82 1xkmA20 THR 10 HB -0.01 0.09 0.17 -0.04 4.32 4.54 1xkmA20 THR 10 HG23 -0.03 -0.00 -0.01 -0.04 1.22 1.14 1xkmA20 ALA 11 H -0.05 0.66 -0.12 -0.55 8.40 8.36 1xkmA20 ALA 11 HA -0.05 0.01 0.40 -0.75 4.34 3.94 1xkmA20 ALA 11 HB3 -0.02 0.02 0.04 -0.04 1.41 1.41 1xkmA20 LEU 12 H -0.09 0.60 -0.13 -0.55 8.37 8.20 1xkmA20 LEU 12 HA -0.06 -0.02 0.49 -0.75 4.35 4.01 1xkmA20 LEU 12 HB2 -0.03 0.04 0.18 -0.04 1.64 1.78 1xkmA20 LEU 12 HB3 -0.15 0.09 0.25 -0.04 1.64 1.79 1xkmA20 LEU 12 HG -0.04 -0.04 0.03 -0.04 1.64 1.55 1xkmA20 LEU 12 HD13 0.03 -0.01 0.00 -0.04 0.93 0.91 1xkmA20 LEU 12 HD23 -0.05 -0.01 -0.19 -0.04 0.89 0.60 1xkmA20 ILE 13 H -0.38 0.71 -0.02 -0.55 8.25 8.00 1xkmA20 ILE 13 HA -0.18 -0.02 0.40 -0.75 4.18 3.63 1xkmA20 ILE 13 HB -0.35 0.11 0.21 -0.04 1.89 1.82 1xkmA20 ILE 13 HG12 -1.12 0.12 0.06 -0.04 1.49 0.50 1xkmA20 ILE 13 HG13 -0.80 -0.04 -0.01 -0.04 1.21 0.32 1xkmA20 ILE 13 HG23 -0.12 -0.01 -0.07 -0.04 0.93 0.69 1xkmA20 ILE 13 HD13 -0.13 -0.01 0.00 -0.04 0.88 0.70 1xkmA20 LYS 14 H -0.13 0.68 -0.03 -0.55 8.42 8.38 1xkmA20 LYS 14 HA -0.06 0.01 0.45 -0.75 4.32 3.98 1xkmA20 LYS 14 HB2 -0.06 0.07 0.17 -0.04 1.87 2.01 1xkmA20 LYS 14 HB3 -0.04 -0.03 0.02 -0.04 1.79 1.69 1xkmA20 LYS 14 HG2 -0.07 0.15 0.06 -0.04 1.46 1.56 1xkmA20 LYS 14 HG3 -0.04 -0.05 -0.01 -0.04 1.46 1.31 1xkmA20 LYS 14 HD2 -0.05 -0.01 -0.02 -0.04 1.69 1.57 1xkmA20 LYS 14 HD3 -0.04 -0.02 -0.01 -0.04 1.68 1.58 1xkmA20 LYS 14 HE2 -0.02 -0.01 -0.00 -0.04 2.99 2.91 1xkmA20 LYS 14 HE3 -0.03 0.00 0.03 -0.04 2.99 2.95 1xkmA20 THR 15 H -0.06 0.71 -0.06 -0.55 8.28 8.31 1xkmA20 THR 15 HA -0.03 -0.01 0.50 -0.75 4.39 4.10 1xkmA20 THR 15 HB -0.02 -0.06 0.10 -0.04 4.32 4.29 1xkmA20 THR 15 HG23 -0.03 -0.00 0.03 -0.04 1.22 1.18 1xkmA20 LEU 16 H -0.06 0.67 -0.16 -0.55 8.37 8.28 1xkmA20 LEU 16 HA -0.03 -0.02 0.56 -0.75 4.35 4.11 1xkmA20 LEU 16 HB2 -0.05 0.06 0.09 -0.04 1.64 1.70 1xkmA20 LEU 16 HB3 -0.05 0.10 0.18 -0.04 1.64 1.82 1xkmA20 LEU 16 HG -0.02 -0.04 0.03 -0.04 1.64 1.57 1xkmA20 LEU 16 HD13 -0.02 -0.02 -0.03 -0.04 0.93 0.83 1xkmA20 LEU 16 HD23 -0.02 -0.01 -0.17 -0.04 0.89 0.65 1xkmA20 ARG 17 H -0.05 0.69 0.02 -0.55 8.46 8.57 1xkmA20 ARG 17 HA -0.02 -0.05 0.28 -0.75 4.34 3.80 1xkmA20 ARG 17 HB2 -0.03 -0.03 0.10 -0.04 1.90 1.89 1xkmA20 ARG 17 HB3 -0.04 0.11 0.20 -0.04 1.80 2.03 1xkmA20 ARG 17 HG2 -0.02 0.08 -0.07 -0.04 1.67 1.63 1xkmA20 ARG 17 HG3 -0.02 -0.07 -0.02 -0.04 1.67 1.52 1xkmA20 ARG 17 HD2 -0.02 -0.08 -0.07 -0.04 3.22 3.02 1xkmA20 ARG 17 HD3 -0.02 0.03 -0.08 -0.04 3.22 3.10 1xkmA20 LYS 18 H -0.03 0.60 -0.21 -0.55 8.42 8.22 1xkmA20 LYS 18 HA -0.01 0.06 0.41 -0.75 4.32 4.02 1xkmA20 LYS 18 HB2 -0.02 0.03 0.09 -0.04 1.87 1.94 1xkmA20 LYS 18 HB3 -0.02 0.04 0.19 -0.04 1.79 1.96 1xkmA20 LYS 18 HG2 -0.01 0.01 -0.18 -0.04 1.46 1.24 1xkmA20 LYS 18 HG3 -0.01 -0.02 0.02 -0.04 1.46 1.41 1xkmA20 LYS 18 HD2 -0.01 -0.01 0.00 -0.04 1.69 1.63 1xkmA20 LYS 18 HD3 -0.01 -0.03 -0.02 -0.04 1.68 1.58 1xkmA20 LYS 18 HE2 -0.02 0.03 -0.06 -0.04 2.99 2.90 1xkmA20 LYS 18 HE3 -0.01 -0.05 -0.02 -0.04 2.99 2.87 1xkmA20 CYS 19 H -0.02 0.70 0.01 -0.55 8.50 8.65 1xkmA20 CYS 19 HA -0.01 -0.02 0.38 -0.75 4.58 4.17 1xkmA20 CYS 19 HB2 -0.01 0.01 0.19 -0.04 2.97 3.12 1xkmA20 CYS 19 HB3 -0.01 0.05 0.22 -0.04 2.97 3.18 1xkmA20 LYS 20 H -0.01 0.73 -0.20 -0.55 8.42 8.39 1xkmA20 LYS 20 HA -0.01 0.03 0.49 -0.75 4.32 4.08 1xkmA20 LYS 20 HB2 -0.01 -0.01 0.05 -0.04 1.87 1.87 1xkmA20 LYS 20 HB3 -0.01 0.05 -0.03 -0.04 1.79 1.77 1xkmA20 LYS 20 HG2 -0.01 -0.12 0.13 -0.04 1.46 1.43 1xkmA20 LYS 20 HG3 -0.00 -0.00 0.10 -0.04 1.46 1.51 1xkmA20 LYS 20 HD2 -0.01 -0.00 -0.02 -0.04 1.69 1.63 1xkmA20 LYS 20 HD3 -0.01 0.01 -0.05 -0.04 1.68 1.60 1xkmA20 LYS 20 HE2 -0.00 -0.01 -0.00 -0.04 2.99 2.94 1xkmA20 LYS 20 HE3 -0.00 -0.03 0.02 -0.04 2.99 2.94 1xkmA20 ILE 21 H -0.01 0.53 -0.71 -0.55 8.25 7.51 1xkmA20 ILE 21 HA -0.01 0.07 0.42 -0.75 4.18 3.91 1xkmA20 ILE 21 HB -0.01 0.04 0.26 -0.04 1.89 2.14 1xkmA20 ILE 21 HG12 -0.01 0.02 -0.42 -0.04 1.49 1.04 1xkmA20 ILE 21 HG13 -0.00 -0.08 -0.04 -0.04 1.21 1.04 1xkmA20 ILE 21 HG23 -0.01 -0.03 -0.02 -0.04 0.93 0.83 1xkmA20 ILE 21 HD13 -0.01 0.03 0.03 -0.04 0.88 0.89 1xkmA20 ILE 22 H -0.01 0.56 -0.35 -0.55 8.25 7.90 1xkmA20 ILE 22 HA -0.01 0.16 0.49 -0.75 4.18 4.07 1xkmA20 ILE 22 HB -0.01 -0.04 0.06 -0.04 1.89 1.86 1xkmA20 ILE 22 HG12 -0.00 -0.03 0.04 -0.04 1.49 1.46 1xkmA20 ILE 22 HG13 -0.00 -0.05 0.02 -0.04 1.21 1.14 1xkmA20 ILE 22 HG23 -0.00 0.01 -0.15 -0.04 0.93 0.75 1xkmA20 ILE 22 HD13 -0.00 0.04 0.08 -0.04 0.88 0.95