============================================================================= 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 -2.244 0.542 9.229 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xkmA4 GLU 1 HA -0.01 -0.00 0.15 -0.75 4.29 3.67 1xkmA4 GLU 1 HB2 -0.01 -0.02 0.08 -0.04 2.09 2.10 1xkmA4 GLU 1 HB3 -0.01 0.04 0.06 -0.04 1.99 2.04 1xkmA4 GLU 1 HG2 -0.01 0.04 0.03 -0.04 2.34 2.36 1xkmA4 GLU 1 HG3 -0.01 0.02 0.04 -0.04 2.34 2.35 1xkmA4 ASN 2 H -0.01 0.12 0.04 -0.55 8.53 8.13 1xkmA4 ASN 2 HA -0.02 0.01 0.39 -0.75 4.76 4.39 1xkmA4 ASN 2 HB2 -0.03 -0.02 -0.07 -0.04 2.88 2.72 1xkmA4 ASN 2 HB3 -0.03 0.19 -0.16 -0.04 2.79 2.75 1xkmA4 ASN 2 HD21 -0.02 -0.06 0.06 -0.04 7.03 6.96 1xkmA4 ASN 2 HD22 -0.02 0.42 -0.09 -0.04 7.74 8.00 1xkmA4 ARG 3 H -0.01 0.76 -0.07 -0.55 8.46 8.59 1xkmA4 ARG 3 HA -0.01 0.03 0.34 -0.75 4.34 3.95 1xkmA4 ARG 3 HB2 -0.01 -0.07 -0.34 -0.04 1.90 1.44 1xkmA4 ARG 3 HB3 -0.00 0.11 0.16 -0.04 1.80 2.03 1xkmA4 ARG 3 HG2 -0.00 -0.01 0.03 -0.04 1.67 1.64 1xkmA4 ARG 3 HG3 -0.00 -0.02 -0.04 -0.04 1.67 1.56 1xkmA4 ARG 3 HD2 -0.00 -0.03 -0.04 -0.04 3.22 3.11 1xkmA4 ARG 3 HD3 -0.00 0.01 -0.06 -0.04 3.22 3.12 1xkmA4 GLU 4 H -0.01 0.68 -0.07 -0.55 8.60 8.66 1xkmA4 GLU 4 HA -0.01 0.07 0.60 -0.75 4.29 4.20 1xkmA4 GLU 4 HB2 0.01 0.03 -0.01 -0.04 2.09 2.07 1xkmA4 GLU 4 HB3 0.00 0.06 -0.10 -0.04 1.99 1.91 1xkmA4 GLU 4 HG2 0.00 -0.01 -0.00 -0.04 2.34 2.29 1xkmA4 GLU 4 HG3 0.01 -0.02 -0.11 -0.04 2.34 2.18 1xkmA4 VAL 5 H -0.01 0.13 0.07 -0.55 8.24 7.88 1xkmA4 VAL 5 HA -0.04 0.11 0.57 -0.75 4.13 4.02 1xkmA4 VAL 5 HB 0.02 -0.02 0.13 -0.04 2.12 2.21 1xkmA4 VAL 5 HG13 -0.11 0.01 -0.04 -0.04 0.97 0.78 1xkmA4 VAL 5 HG23 -0.10 0.01 0.02 -0.04 0.95 0.84 1xkmA4 PRO 6 HA 0.04 0.18 0.32 -0.51 4.44 4.46 1xkmA4 PRO 6 HB2 0.04 -0.13 0.07 -0.04 2.28 2.23 1xkmA4 PRO 6 HB3 0.03 0.14 0.14 -0.04 2.02 2.28 1xkmA4 PRO 6 HG2 0.08 -0.15 0.11 -0.04 2.03 2.02 1xkmA4 PRO 6 HG3 0.03 0.10 0.11 -0.04 2.03 2.23 1xkmA4 PRO 6 HD2 -0.00 0.04 0.26 -0.04 3.68 3.93 1xkmA4 PRO 6 HD3 -0.00 0.34 0.33 -0.04 3.65 4.29 1xkmA4 PRO 7 HA 0.06 0.09 0.39 -0.51 4.44 4.46 1xkmA4 PRO 7 HB2 0.02 0.04 0.04 -0.04 2.28 2.34 1xkmA4 PRO 7 HB3 0.02 0.09 0.14 -0.04 2.02 2.24 1xkmA4 PRO 7 HG2 0.02 -0.00 0.10 -0.04 2.03 2.10 1xkmA4 PRO 7 HG3 0.02 0.10 0.09 -0.04 2.03 2.20 1xkmA4 PRO 7 HD2 0.03 0.11 0.24 -0.04 3.68 4.02 1xkmA4 PRO 7 HD3 0.03 0.23 0.22 -0.04 3.65 4.09 1xkmA4 GLY 8 H 0.05 0.15 -0.28 -0.55 8.43 7.81 1xkmA4 GLY 8 HA2 0.02 0.05 0.43 -0.51 4.01 4.01 1xkmA4 GLY 8 HA3 0.05 0.10 0.23 -0.51 4.01 3.87 1xkmA4 PHE 9 H 0.18 0.55 -0.34 -0.55 8.34 8.19 1xkmA4 PHE 9 HA 0.00 0.04 0.47 -0.75 4.62 4.38 1xkmA4 PHE 9 HB2 0.00 -0.01 0.10 -0.04 3.15 3.19 1xkmA4 PHE 9 HB3 0.00 0.15 0.08 -0.04 3.06 3.25 1xkmA4 PHE 9 HD2 0.00 0.00 -0.02 -0.04 7.28 7.22 1xkmA4 PHE 9 HE2 0.00 0.01 -0.03 -0.04 7.38 7.32 1xkmA4 PHE 9 HZ 0.00 0.02 -0.03 -0.04 7.32 7.27 1xkmA4 THR 10 H 0.03 0.21 -0.09 -0.55 8.28 7.88 1xkmA4 THR 10 HA -0.34 0.03 0.40 -0.75 4.39 3.73 1xkmA4 THR 10 HB -0.03 0.09 0.16 -0.04 4.32 4.50 1xkmA4 THR 10 HG23 -0.06 0.00 -0.02 -0.04 1.22 1.10 1xkmA4 ALA 11 H -0.05 0.60 -0.09 -0.55 8.40 8.33 1xkmA4 ALA 11 HA -0.05 0.02 0.42 -0.75 4.34 3.98 1xkmA4 ALA 11 HB3 -0.02 0.01 0.08 -0.04 1.41 1.44 1xkmA4 LEU 12 H -0.05 0.66 -0.09 -0.55 8.37 8.35 1xkmA4 LEU 12 HA -0.03 -0.02 0.44 -0.75 4.35 3.99 1xkmA4 LEU 12 HB2 0.01 0.01 0.15 -0.04 1.64 1.78 1xkmA4 LEU 12 HB3 -0.03 0.10 0.26 -0.04 1.64 1.94 1xkmA4 LEU 12 HG 0.06 -0.02 0.00 -0.04 1.64 1.64 1xkmA4 LEU 12 HD13 0.00 -0.01 -0.20 -0.04 0.93 0.68 1xkmA4 LEU 12 HD23 0.01 -0.02 0.02 -0.04 0.89 0.85 1xkmA4 ILE 13 H -0.29 0.75 -0.01 -0.55 8.25 8.16 1xkmA4 ILE 13 HA -0.14 -0.03 0.39 -0.75 4.18 3.65 1xkmA4 ILE 13 HB -0.43 0.09 0.19 -0.04 1.89 1.69 1xkmA4 ILE 13 HG12 -0.81 0.08 0.08 -0.04 1.49 0.79 1xkmA4 ILE 13 HG13 -1.14 -0.04 -0.03 -0.04 1.21 -0.04 1xkmA4 ILE 13 HG23 -0.16 -0.01 -0.09 -0.04 0.93 0.62 1xkmA4 ILE 13 HD13 -0.04 -0.01 0.00 -0.04 0.88 0.79 1xkmA4 LYS 14 H -0.14 0.69 -0.07 -0.55 8.42 8.34 1xkmA4 LYS 14 HA -0.06 0.00 0.41 -0.75 4.32 3.92 1xkmA4 LYS 14 HB2 -0.07 0.03 0.14 -0.04 1.87 1.92 1xkmA4 LYS 14 HB3 -0.06 0.09 0.19 -0.04 1.79 1.97 1xkmA4 LYS 14 HG2 -0.03 -0.01 -0.13 -0.04 1.46 1.24 1xkmA4 LYS 14 HG3 -0.04 -0.02 0.03 -0.04 1.46 1.39 1xkmA4 LYS 14 HD2 -0.03 -0.00 -0.02 -0.04 1.69 1.60 1xkmA4 LYS 14 HD3 -0.02 -0.02 -0.02 -0.04 1.68 1.58 1xkmA4 LYS 14 HE2 -0.02 -0.03 -0.02 -0.04 2.99 2.87 1xkmA4 LYS 14 HE3 -0.04 -0.00 -0.02 -0.04 2.99 2.90 1xkmA4 THR 15 H -0.05 0.68 -0.07 -0.55 8.28 8.28 1xkmA4 THR 15 HA -0.02 -0.02 0.41 -0.75 4.39 4.00 1xkmA4 THR 15 HB -0.03 0.08 0.17 -0.04 4.32 4.51 1xkmA4 THR 15 HG23 -0.01 -0.03 -0.02 -0.04 1.22 1.12 1xkmA4 LEU 16 H -0.04 0.76 -0.04 -0.55 8.37 8.51 1xkmA4 LEU 16 HA -0.02 -0.03 0.45 -0.75 4.35 4.00 1xkmA4 LEU 16 HB2 -0.02 0.06 0.09 -0.04 1.64 1.73 1xkmA4 LEU 16 HB3 -0.04 0.08 0.15 -0.04 1.64 1.79 1xkmA4 LEU 16 HG -0.00 -0.04 0.03 -0.04 1.64 1.58 1xkmA4 LEU 16 HD13 0.01 -0.01 -0.03 -0.04 0.93 0.85 1xkmA4 LEU 16 HD23 -0.01 -0.01 -0.16 -0.04 0.89 0.67 1xkmA4 ARG 17 H -0.04 0.74 -0.05 -0.55 8.46 8.56 1xkmA4 ARG 17 HA -0.02 -0.07 0.29 -0.75 4.34 3.79 1xkmA4 ARG 17 HB2 -0.04 0.02 0.10 -0.04 1.90 1.94 1xkmA4 ARG 17 HB3 -0.03 0.10 0.13 -0.04 1.80 1.95 1xkmA4 ARG 17 HG2 -0.02 -0.05 -0.11 -0.04 1.67 1.46 1xkmA4 ARG 17 HG3 -0.02 -0.07 -0.03 -0.04 1.67 1.51 1xkmA4 ARG 17 HD2 -0.02 0.05 -0.05 -0.04 3.22 3.15 1xkmA4 ARG 17 HD3 -0.03 -0.08 -0.04 -0.04 3.22 3.03 1xkmA4 LYS 18 H -0.02 0.61 -0.17 -0.55 8.42 8.28 1xkmA4 LYS 18 HA -0.01 0.05 0.43 -0.75 4.32 4.03 1xkmA4 LYS 18 HB2 -0.02 0.07 0.13 -0.04 1.87 2.01 1xkmA4 LYS 18 HB3 -0.02 0.06 0.18 -0.04 1.79 1.97 1xkmA4 LYS 18 HG2 -0.01 -0.00 -0.01 -0.04 1.46 1.39 1xkmA4 LYS 18 HG3 -0.01 -0.03 0.04 -0.04 1.46 1.42 1xkmA4 LYS 18 HD2 -0.01 -0.03 0.00 -0.04 1.69 1.61 1xkmA4 LYS 18 HD3 -0.01 0.00 -0.03 -0.04 1.68 1.60 1xkmA4 LYS 18 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.93 1xkmA4 LYS 18 HE3 -0.01 -0.02 -0.00 -0.04 2.99 2.92 1xkmA4 CYS 19 H -0.01 0.70 0.03 -0.55 8.50 8.67 1xkmA4 CYS 19 HA -0.01 -0.03 0.41 -0.75 4.58 4.20 1xkmA4 CYS 19 HB2 -0.01 -0.03 0.14 -0.04 2.97 3.04 1xkmA4 CYS 19 HB3 -0.01 0.10 0.21 -0.04 2.97 3.23 1xkmA4 LYS 20 H -0.01 0.70 -0.18 -0.55 8.42 8.37 1xkmA4 LYS 20 HA -0.00 0.01 0.48 -0.75 4.32 4.05 1xkmA4 LYS 20 HB2 -0.01 -0.02 0.06 -0.04 1.87 1.86 1xkmA4 LYS 20 HB3 -0.01 0.10 0.03 -0.04 1.79 1.88 1xkmA4 LYS 20 HG2 -0.00 -0.03 0.01 -0.04 1.46 1.39 1xkmA4 LYS 20 HG3 -0.00 -0.13 0.06 -0.04 1.46 1.34 1xkmA4 LYS 20 HD2 -0.00 -0.04 0.06 -0.04 1.69 1.67 1xkmA4 LYS 20 HD3 -0.00 0.04 0.16 -0.04 1.68 1.84 1xkmA4 LYS 20 HE2 -0.00 -0.02 0.02 -0.04 2.99 2.95 1xkmA4 LYS 20 HE3 -0.00 0.04 0.01 -0.04 2.99 3.00 1xkmA4 ILE 21 H -0.01 0.53 -0.65 -0.55 8.25 7.57 1xkmA4 ILE 21 HA -0.01 0.08 0.42 -0.75 4.18 3.93 1xkmA4 ILE 21 HB -0.00 0.04 0.22 -0.04 1.89 2.10 1xkmA4 ILE 21 HG12 -0.00 0.06 -0.36 -0.04 1.49 1.15 1xkmA4 ILE 21 HG13 -0.00 -0.09 -0.04 -0.04 1.21 1.03 1xkmA4 ILE 21 HG23 -0.00 -0.03 -0.04 -0.04 0.93 0.81 1xkmA4 ILE 21 HD13 -0.00 0.04 0.05 -0.04 0.88 0.91 1xkmA4 ILE 22 H -0.01 0.63 -0.08 -0.55 8.25 8.24 1xkmA4 ILE 22 HA -0.01 0.12 0.52 -0.75 4.18 4.05 1xkmA4 ILE 22 HB -0.00 -0.04 0.06 -0.04 1.89 1.86 1xkmA4 ILE 22 HG12 -0.00 0.22 0.13 -0.04 1.49 1.80 1xkmA4 ILE 22 HG13 -0.00 -0.03 0.04 -0.04 1.21 1.17 1xkmA4 ILE 22 HG23 -0.00 0.00 -0.01 -0.04 0.93 0.88 1xkmA4 ILE 22 HD13 -0.00 -0.02 0.04 -0.04 0.88 0.85