============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. PHE 4 1.000 -8.807 13.817 0.200 -99.200 -91.000 PHE 5 1.000 -5.627 5.939 -4.226 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1s4wA9 LYS 1 HA 0.05 -0.01 0.15 -0.75 4.32 3.76 1s4wA9 LYS 1 HB2 0.06 -0.20 0.10 -0.04 1.87 1.78 1s4wA9 LYS 1 HB3 0.04 0.06 0.06 -0.04 1.79 1.91 1s4wA9 LYS 1 HG2 0.04 0.05 0.02 -0.04 1.46 1.53 1s4wA9 LYS 1 HG3 0.08 -0.02 -0.15 -0.04 1.46 1.32 1s4wA9 LYS 1 HD2 0.03 0.04 -0.02 -0.04 1.69 1.70 1s4wA9 LYS 1 HD3 0.03 -0.12 -0.01 -0.04 1.68 1.54 1s4wA9 LYS 1 HE2 0.02 0.03 0.01 -0.04 2.99 3.02 1s4wA9 LYS 1 HE3 0.01 0.03 0.00 -0.04 2.99 3.00 1s4wA9 VAL 2 H 0.10 0.11 0.02 -0.55 8.24 7.92 1s4wA9 VAL 2 HA 0.32 0.16 0.54 -0.75 4.13 4.38 1s4wA9 VAL 2 HB 0.07 0.24 -0.21 -0.04 2.12 2.18 1s4wA9 VAL 2 HG13 0.12 -0.02 -0.04 -0.04 0.97 0.99 1s4wA9 VAL 2 HG23 0.11 -0.04 0.12 -0.04 0.95 1.09 1s4wA9 GLY 3 H 0.11 0.25 0.07 -0.55 8.43 8.30 1s4wA9 GLY 3 HA2 0.07 0.08 0.29 -0.51 4.01 3.94 1s4wA9 GLY 3 HA3 -0.00 0.12 0.28 -0.51 4.01 3.90 1s4wA9 PHE 4 H 0.16 0.03 -0.66 -0.55 8.34 7.33 1s4wA9 PHE 4 HA 0.05 0.08 0.28 -0.75 4.62 4.27 1s4wA9 PHE 4 HB2 0.11 -0.03 0.06 -0.04 3.15 3.24 1s4wA9 PHE 4 HB3 0.11 0.09 -0.10 -0.04 3.06 3.12 1s4wA9 PHE 4 HD2 0.04 -0.04 -0.02 -0.04 7.28 7.22 1s4wA9 PHE 4 HE2 0.02 0.03 -0.01 -0.04 7.38 7.39 1s4wA9 PHE 4 HZ 0.01 0.02 -0.00 -0.04 7.32 7.31 1s4wA9 PHE 5 H 0.49 0.28 -0.03 -0.55 8.34 8.52 1s4wA9 PHE 5 HA 0.09 0.19 0.66 -0.75 4.62 4.80 1s4wA9 PHE 5 HB2 0.07 0.03 0.04 -0.04 3.15 3.25 1s4wA9 PHE 5 HB3 0.09 0.04 0.14 -0.04 3.06 3.29 1s4wA9 PHE 5 HD2 0.03 0.02 -0.18 -0.04 7.28 7.12 1s4wA9 PHE 5 HE2 0.01 0.01 -0.05 -0.04 7.38 7.31 1s4wA9 PHE 5 HZ 0.01 0.01 -0.01 -0.04 7.32 7.29 1s4wA9 LYS 6 H 0.31 0.34 -0.13 -0.55 8.42 8.38 1s4wA9 LYS 6 HA 0.04 0.06 0.42 -0.75 4.32 4.08 1s4wA9 LYS 6 HB2 0.17 0.07 -0.14 -0.04 1.87 1.93 1s4wA9 LYS 6 HB3 0.07 0.01 -0.03 -0.04 1.79 1.80 1s4wA9 LYS 6 HG2 0.11 0.03 0.04 -0.04 1.46 1.61 1s4wA9 LYS 6 HG3 0.24 -0.00 -0.03 -0.04 1.46 1.62 1s4wA9 LYS 6 HD2 0.10 -0.12 -0.11 -0.04 1.69 1.52 1s4wA9 LYS 6 HD3 0.07 0.02 -0.04 -0.04 1.68 1.69 1s4wA9 LYS 6 HE2 0.07 0.03 -0.01 -0.04 2.99 3.04 1s4wA9 LYS 6 HE3 0.09 0.01 -0.03 -0.04 2.99 3.02 1s4wA9 ARG 7 H 0.03 0.17 -0.91 -0.55 8.46 7.20 1s4wA9 ARG 7 HA -0.04 0.08 0.70 -0.75 4.34 4.33 1s4wA9 ARG 7 HB2 -0.01 0.22 0.00 -0.04 1.90 2.07 1s4wA9 ARG 7 HB3 -0.03 -0.07 0.00 -0.04 1.80 1.67 1s4wA9 ARG 7 HG2 -0.01 -0.08 -0.14 -0.04 1.67 1.40 1s4wA9 ARG 7 HG3 -0.05 -0.13 -0.15 -0.04 1.67 1.30 1s4wA9 ARG 7 HD2 -0.04 -0.02 -0.01 -0.04 3.22 3.11 1s4wA9 ARG 7 HD3 -0.03 0.03 0.05 -0.04 3.22 3.23 1s4wA9 ASN 8 H -0.13 0.10 -0.32 -0.55 8.53 7.63 1s4wA9 ASN 8 HA -0.09 0.15 0.81 -0.75 4.76 4.87 1s4wA9 ASN 8 HB2 -0.03 0.01 0.03 -0.04 2.88 2.85 1s4wA9 ASN 8 HB3 -0.08 -0.05 0.16 -0.04 2.79 2.78 1s4wA9 ASN 8 HD21 -0.01 -0.04 0.04 -0.04 7.03 6.99 1s4wA9 ASN 8 HD22 0.02 -0.02 0.04 -0.04 7.74 7.73 1s4wA9 ARG 9 H -0.28 0.05 -0.30 -0.55 8.46 7.38 1s4wA9 ARG 9 HA -0.81 0.01 0.35 -0.75 4.34 3.13 1s4wA9 ARG 9 HB2 -0.21 -0.03 0.05 -0.04 1.90 1.67 1s4wA9 ARG 9 HB3 -0.25 0.06 0.07 -0.04 1.80 1.63 1s4wA9 ARG 9 HG2 -0.12 -0.06 -0.29 -0.04 1.67 1.16 1s4wA9 ARG 9 HG3 -0.09 0.04 -0.42 -0.04 1.67 1.16 1s4wA9 ARG 9 HD2 -0.04 0.01 -0.05 -0.04 3.22 3.10 1s4wA9 ARG 9 HD3 -0.06 0.18 -0.06 -0.04 3.22 3.24 1s4wA9 PRO 10 HA -0.06 0.16 0.43 -0.51 4.44 4.46 1s4wA9 PRO 10 HB2 -0.01 -0.08 0.11 -0.04 2.28 2.26 1s4wA9 PRO 10 HB3 -0.01 0.07 0.13 -0.04 2.02 2.16 1s4wA9 PRO 10 HG2 0.02 0.00 0.13 -0.04 2.03 2.14 1s4wA9 PRO 10 HG3 0.04 0.06 0.11 -0.04 2.03 2.20 1s4wA9 PRO 10 HD2 -0.13 0.05 0.20 -0.04 3.68 3.77 1s4wA9 PRO 10 HD3 -0.21 0.17 0.21 -0.04 3.65 3.78 1s4wA9 PRO 11 HA -0.04 -0.01 0.34 -0.51 4.44 4.22 1s4wA9 PRO 11 HB2 -0.02 0.05 0.22 -0.04 2.28 2.49 1s4wA9 PRO 11 HB3 -0.03 -0.04 0.18 -0.04 2.02 2.10 1s4wA9 PRO 11 HG2 -0.02 0.03 0.10 -0.04 2.03 2.09 1s4wA9 PRO 11 HG3 -0.04 0.09 0.11 -0.04 2.03 2.15 1s4wA9 PRO 11 HD2 -0.03 0.05 0.19 -0.04 3.68 3.85 1s4wA9 PRO 11 HD3 -0.06 0.43 0.26 -0.04 3.65 4.24 1s4wA9 LEU 12 H -0.02 1.60 0.18 -0.55 8.37 9.58 1s4wA9 LEU 12 HA -0.01 0.15 0.51 -0.75 4.35 4.25 1s4wA9 LEU 12 HB2 0.00 0.01 0.12 -0.04 1.64 1.72 1s4wA9 LEU 12 HB3 -0.00 -0.02 0.03 -0.04 1.64 1.61 1s4wA9 LEU 12 HG -0.01 0.01 -0.02 -0.04 1.64 1.58 1s4wA9 LEU 12 HD13 0.01 -0.00 -0.15 -0.04 0.93 0.75 1s4wA9 LEU 12 HD23 0.01 0.00 0.04 -0.04 0.89 0.90 1s4wA9 GLU 13 H -0.02 -0.05 -0.57 -0.55 8.60 7.41 1s4wA9 GLU 13 HA -0.01 0.27 0.57 -0.75 4.29 4.37 1s4wA9 GLU 13 HB2 -0.02 0.01 -0.01 -0.04 2.09 2.03 1s4wA9 GLU 13 HB3 -0.01 -0.29 -0.13 -0.04 1.99 1.52 1s4wA9 GLU 13 HG2 -0.00 0.13 -0.18 -0.04 2.34 2.25 1s4wA9 GLU 13 HG3 -0.00 0.02 -0.19 -0.04 2.34 2.13 1s4wA9 GLU 14 H -0.01 0.00 -0.68 -0.55 8.60 7.36 1s4wA9 GLU 14 HA -0.01 -0.03 0.32 -0.75 4.29 3.82 1s4wA9 GLU 14 HB2 -0.01 -0.04 0.14 -0.04 2.09 2.14 1s4wA9 GLU 14 HB3 -0.01 0.14 -0.07 -0.04 1.99 2.01 1s4wA9 GLU 14 HG2 -0.01 0.17 -0.30 -0.04 2.34 2.16 1s4wA9 GLU 14 HG3 -0.01 -0.04 0.09 -0.04 2.34 2.34 1s4wA9 ASP 15 H -0.01 -0.25 -0.71 -0.55 8.40 6.87 1s4wA9 ASP 15 HA -0.01 0.20 0.49 -0.75 4.63 4.56 1s4wA9 ASP 15 HB2 -0.01 0.29 -0.25 -0.04 2.71 2.70 1s4wA9 ASP 15 HB3 -0.01 -0.35 0.03 -0.04 2.70 2.33 1s4wA9 ASP 16 H -0.02 0.15 -0.00 -0.55 8.40 7.99 1s4wA9 ASP 16 HA -0.02 0.08 0.33 -0.75 4.63 4.27 1s4wA9 ASP 16 HB2 -0.01 0.10 -0.38 -0.04 2.71 2.38 1s4wA9 ASP 16 HB3 -0.01 0.03 0.25 -0.04 2.70 2.92 1s4wA9 GLU 17 H -0.02 -0.16 -0.29 -0.55 8.60 7.59 1s4wA9 GLU 17 HA -0.01 -0.00 0.19 -0.75 4.29 3.71 1s4wA9 GLU 17 HB2 -0.01 0.01 -0.18 -0.04 2.09 1.87 1s4wA9 GLU 17 HB3 -0.00 0.09 0.31 -0.04 1.99 2.35 1s4wA9 GLU 17 HG2 0.00 0.01 0.14 -0.04 2.34 2.45 1s4wA9 GLU 17 HG3 -0.00 -0.03 0.04 -0.04 2.34 2.30 1s4wA9 GLU 18 H -0.01 -0.20 -0.35 -0.55 8.60 7.50 1s4wA9 GLU 18 HA -0.00 0.14 0.27 -0.75 4.29 3.95 1s4wA9 GLU 18 HB2 -0.00 -0.17 -0.41 -0.04 2.09 1.46 1s4wA9 GLU 18 HB3 -0.00 0.08 0.30 -0.04 1.99 2.33 1s4wA9 GLU 18 HG2 -0.00 0.02 0.16 -0.04 2.34 2.48 1s4wA9 GLU 18 HG3 -0.00 0.04 0.07 -0.04 2.34 2.40 1s4wA9 GLY 19 H -0.01 0.24 -0.48 -0.55 8.43 7.63 1s4wA9 GLY 19 HA2 -0.00 0.05 0.27 -0.51 4.01 3.81 1s4wA9 GLY 19 HA3 -0.00 -0.03 0.31 -0.51 4.01 3.78 1s4wA9 GLU 20 H -0.00 0.09 0.01 -0.55 8.60 8.15 1s4wA9 GLU 20 HA -0.00 0.08 0.18 -0.75 4.29 3.80 1s4wA9 GLU 20 HB2 -0.00 0.00 0.05 -0.04 2.09 2.09 1s4wA9 GLU 20 HB3 -0.00 0.01 0.06 -0.04 1.99 2.02 1s4wA9 GLU 20 HG2 -0.00 0.02 0.03 -0.04 2.34 2.34 1s4wA9 GLU 20 HG3 -0.00 -0.02 0.09 -0.04 2.34 2.36