============================================================================= 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 -8.513 14.159 0.953 -99.200 -91.000 PHE 5 1.000 -6.204 6.594 -4.449 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1s4wA5 LYS 1 HA 0.05 -0.01 0.16 -0.75 4.32 3.76 1s4wA5 LYS 1 HB2 0.05 -0.16 0.07 -0.04 1.87 1.78 1s4wA5 LYS 1 HB3 0.03 0.06 0.06 -0.04 1.79 1.90 1s4wA5 LYS 1 HG2 0.04 0.05 0.02 -0.04 1.46 1.53 1s4wA5 LYS 1 HG3 0.07 -0.05 -0.17 -0.04 1.46 1.26 1s4wA5 LYS 1 HD2 0.02 -0.06 -0.01 -0.04 1.69 1.60 1s4wA5 LYS 1 HD3 0.02 0.05 0.00 -0.04 1.68 1.71 1s4wA5 LYS 1 HE2 0.01 0.03 -0.01 -0.04 2.99 2.98 1s4wA5 LYS 1 HE3 0.03 0.03 -0.01 -0.04 2.99 3.00 1s4wA5 VAL 2 H 0.10 0.12 -0.00 -0.55 8.24 7.91 1s4wA5 VAL 2 HA 0.30 0.18 0.63 -0.75 4.13 4.48 1s4wA5 VAL 2 HB 0.16 -0.11 0.19 -0.04 2.12 2.32 1s4wA5 VAL 2 HG13 0.03 0.04 -0.17 -0.04 0.97 0.84 1s4wA5 VAL 2 HG23 0.11 -0.00 -0.06 -0.04 0.95 0.95 1s4wA5 GLY 3 H 0.10 0.25 0.02 -0.55 8.43 8.25 1s4wA5 GLY 3 HA2 0.06 0.08 0.29 -0.51 4.01 3.93 1s4wA5 GLY 3 HA3 -0.01 0.11 0.28 -0.51 4.01 3.88 1s4wA5 PHE 4 H 0.11 0.04 -0.61 -0.55 8.34 7.34 1s4wA5 PHE 4 HA 0.05 0.07 0.28 -0.75 4.62 4.26 1s4wA5 PHE 4 HB2 0.11 -0.03 0.05 -0.04 3.15 3.24 1s4wA5 PHE 4 HB3 0.11 0.09 -0.09 -0.04 3.06 3.13 1s4wA5 PHE 4 HD2 0.04 -0.03 -0.02 -0.04 7.28 7.23 1s4wA5 PHE 4 HE2 0.02 0.03 -0.00 -0.04 7.38 7.39 1s4wA5 PHE 4 HZ 0.01 0.02 -0.00 -0.04 7.32 7.31 1s4wA5 PHE 5 H 0.49 0.28 -0.03 -0.55 8.34 8.53 1s4wA5 PHE 5 HA 0.09 0.17 0.70 -0.75 4.62 4.83 1s4wA5 PHE 5 HB2 0.07 0.02 0.06 -0.04 3.15 3.25 1s4wA5 PHE 5 HB3 0.09 0.04 0.15 -0.04 3.06 3.29 1s4wA5 PHE 5 HD2 0.03 0.00 -0.17 -0.04 7.28 7.11 1s4wA5 PHE 5 HE2 0.02 0.01 -0.07 -0.04 7.38 7.29 1s4wA5 PHE 5 HZ 0.01 0.02 -0.05 -0.04 7.32 7.26 1s4wA5 LYS 6 H 0.31 0.34 -0.13 -0.55 8.42 8.38 1s4wA5 LYS 6 HA 0.03 0.10 0.38 -0.75 4.32 4.07 1s4wA5 LYS 6 HB2 0.17 0.04 -0.18 -0.04 1.87 1.86 1s4wA5 LYS 6 HB3 0.07 -0.01 -0.04 -0.04 1.79 1.77 1s4wA5 LYS 6 HG2 0.11 0.05 0.02 -0.04 1.46 1.60 1s4wA5 LYS 6 HG3 0.24 0.01 -0.05 -0.04 1.46 1.62 1s4wA5 LYS 6 HD2 0.10 -0.14 -0.11 -0.04 1.69 1.50 1s4wA5 LYS 6 HD3 0.07 -0.01 -0.05 -0.04 1.68 1.64 1s4wA5 LYS 6 HE2 0.07 0.04 -0.03 -0.04 2.99 3.03 1s4wA5 LYS 6 HE3 0.09 0.03 -0.04 -0.04 2.99 3.03 1s4wA5 ARG 7 H 0.03 0.17 -0.91 -0.55 8.46 7.19 1s4wA5 ARG 7 HA -0.04 0.08 0.70 -0.75 4.34 4.33 1s4wA5 ARG 7 HB2 -0.01 0.22 0.01 -0.04 1.90 2.08 1s4wA5 ARG 7 HB3 -0.03 -0.06 -0.01 -0.04 1.80 1.66 1s4wA5 ARG 7 HG2 -0.03 -0.03 -0.01 -0.04 1.67 1.56 1s4wA5 ARG 7 HG3 -0.02 -0.07 -0.11 -0.04 1.67 1.44 1s4wA5 ARG 7 HD2 -0.06 0.01 -0.06 -0.04 3.22 3.07 1s4wA5 ARG 7 HD3 -0.06 -0.05 -0.07 -0.04 3.22 3.00 1s4wA5 ASN 8 H -0.13 0.11 -0.32 -0.55 8.53 7.65 1s4wA5 ASN 8 HA -0.08 0.11 0.64 -0.75 4.76 4.67 1s4wA5 ASN 8 HB2 -0.03 0.02 0.15 -0.04 2.88 2.98 1s4wA5 ASN 8 HB3 -0.22 0.00 0.19 -0.04 2.79 2.72 1s4wA5 ASN 8 HD21 -0.04 0.03 0.06 -0.04 7.03 7.05 1s4wA5 ASN 8 HD22 -0.03 -0.05 0.06 -0.04 7.74 7.68 1s4wA5 ARG 9 H -0.18 0.08 -0.78 -0.55 8.46 7.03 1s4wA5 ARG 9 HA -0.26 0.10 0.56 -0.75 4.34 3.98 1s4wA5 ARG 9 HB2 -0.22 0.00 -0.00 -0.04 1.90 1.64 1s4wA5 ARG 9 HB3 -0.10 -0.06 -0.02 -0.04 1.80 1.59 1s4wA5 ARG 9 HG2 -0.05 -0.04 -0.16 -0.04 1.67 1.38 1s4wA5 ARG 9 HG3 -0.08 0.16 -0.16 -0.04 1.67 1.56 1s4wA5 ARG 9 HD2 -0.34 -0.00 -0.05 -0.04 3.22 2.79 1s4wA5 ARG 9 HD3 -0.01 -0.05 -0.04 -0.04 3.22 3.08 1s4wA5 PRO 10 HA -0.05 0.05 0.37 -0.51 4.44 4.31 1s4wA5 PRO 10 HB2 -0.03 0.06 0.01 -0.04 2.28 2.28 1s4wA5 PRO 10 HB3 -0.03 -0.02 0.11 -0.04 2.02 2.04 1s4wA5 PRO 10 HG2 -0.03 0.00 0.10 -0.04 2.03 2.06 1s4wA5 PRO 10 HG3 -0.04 0.02 0.11 -0.04 2.03 2.07 1s4wA5 PRO 10 HD2 -0.09 0.03 0.24 -0.04 3.68 3.81 1s4wA5 PRO 10 HD3 -0.12 0.40 0.35 -0.04 3.65 4.25 1s4wA5 PRO 11 HA -0.02 -0.03 0.39 -0.51 4.44 4.27 1s4wA5 PRO 11 HB2 -0.01 0.07 -0.00 -0.04 2.28 2.30 1s4wA5 PRO 11 HB3 -0.01 -0.02 0.17 -0.04 2.02 2.11 1s4wA5 PRO 11 HG2 -0.01 0.05 0.08 -0.04 2.03 2.10 1s4wA5 PRO 11 HG3 -0.02 0.05 0.12 -0.04 2.03 2.13 1s4wA5 PRO 11 HD2 -0.02 0.10 0.21 -0.04 3.68 3.93 1s4wA5 PRO 11 HD3 -0.03 0.21 0.21 -0.04 3.65 4.00 1s4wA5 LEU 12 H -0.01 0.11 0.15 -0.55 8.37 8.07 1s4wA5 LEU 12 HA -0.00 0.06 0.32 -0.75 4.35 3.97 1s4wA5 LEU 12 HB2 -0.01 0.22 -0.10 -0.04 1.64 1.71 1s4wA5 LEU 12 HB3 -0.00 0.04 0.12 -0.04 1.64 1.75 1s4wA5 LEU 12 HG -0.01 -0.12 -0.04 -0.04 1.64 1.43 1s4wA5 LEU 12 HD13 -0.00 0.00 -0.07 -0.04 0.93 0.82 1s4wA5 LEU 12 HD23 -0.00 0.02 0.04 -0.04 0.89 0.91 1s4wA5 GLU 13 H -0.01 -0.13 -1.28 -0.55 8.60 6.64 1s4wA5 GLU 13 HA 0.00 0.17 0.73 -0.75 4.29 4.44 1s4wA5 GLU 13 HB2 -0.02 0.43 0.03 -0.04 2.09 2.49 1s4wA5 GLU 13 HB3 -0.01 -0.08 -0.04 -0.04 1.99 1.82 1s4wA5 GLU 13 HG2 0.01 -0.02 0.02 -0.04 2.34 2.30 1s4wA5 GLU 13 HG3 -0.00 0.00 -0.13 -0.04 2.34 2.17 1s4wA5 GLU 14 H -0.01 -0.41 -0.16 -0.55 8.60 7.47 1s4wA5 GLU 14 HA -0.01 0.19 0.26 -0.75 4.29 3.97 1s4wA5 GLU 14 HB2 -0.02 0.20 0.07 -0.04 2.09 2.31 1s4wA5 GLU 14 HB3 -0.01 -0.23 0.09 -0.04 1.99 1.80 1s4wA5 GLU 14 HG2 -0.01 -0.11 -0.19 -0.04 2.34 2.00 1s4wA5 GLU 14 HG3 -0.01 -0.05 0.11 -0.04 2.34 2.36 1s4wA5 ASP 15 H -0.00 0.20 0.09 -0.55 8.40 8.14 1s4wA5 ASP 15 HA 0.00 0.12 0.51 -0.75 4.63 4.50 1s4wA5 ASP 15 HB2 0.00 0.10 0.17 -0.04 2.71 2.94 1s4wA5 ASP 15 HB3 -0.00 0.06 0.15 -0.04 2.70 2.87 1s4wA5 ASP 16 H -0.00 0.13 -1.75 -0.55 8.40 6.23 1s4wA5 ASP 16 HA -0.00 0.09 0.43 -0.75 4.63 4.39 1s4wA5 ASP 16 HB2 -0.01 -0.05 0.02 -0.04 2.71 2.63 1s4wA5 ASP 16 HB3 -0.00 -0.01 0.04 -0.04 2.70 2.69 1s4wA5 GLU 17 H 0.00 0.61 0.15 -0.55 8.60 8.81 1s4wA5 GLU 17 HA 0.00 -0.01 0.27 -0.75 4.29 3.80 1s4wA5 GLU 17 HB2 0.00 -0.10 -0.36 -0.04 2.09 1.59 1s4wA5 GLU 17 HB3 0.00 0.17 0.28 -0.04 1.99 2.40 1s4wA5 GLU 17 HG2 0.00 0.02 0.13 -0.04 2.34 2.45 1s4wA5 GLU 17 HG3 0.00 -0.05 0.04 -0.04 2.34 2.29 1s4wA5 GLU 18 H 0.00 -0.27 -0.47 -0.55 8.60 7.32 1s4wA5 GLU 18 HA 0.01 0.15 0.59 -0.75 4.29 4.28 1s4wA5 GLU 18 HB2 0.00 0.19 -0.28 -0.04 2.09 1.97 1s4wA5 GLU 18 HB3 0.01 -0.04 0.05 -0.04 1.99 1.97 1s4wA5 GLU 18 HG2 0.00 0.10 -0.09 -0.04 2.34 2.31 1s4wA5 GLU 18 HG3 0.00 0.03 -0.57 -0.04 2.34 1.76 1s4wA5 GLY 19 H 0.00 -0.29 0.01 -0.55 8.43 7.60 1s4wA5 GLY 19 HA2 0.01 0.22 0.48 -0.51 4.01 4.21 1s4wA5 GLY 19 HA3 0.01 -0.15 0.39 -0.51 4.01 3.75 1s4wA5 GLU 20 H 0.01 0.01 0.03 -0.55 8.60 8.10 1s4wA5 GLU 20 HA 0.01 0.21 0.30 -0.75 4.29 4.06 1s4wA5 GLU 20 HB2 0.01 0.13 -0.31 -0.04 2.09 1.88 1s4wA5 GLU 20 HB3 0.01 -0.04 -0.02 -0.04 1.99 1.89 1s4wA5 GLU 20 HG2 0.01 -0.03 0.04 -0.04 2.34 2.31 1s4wA5 GLU 20 HG3 0.01 0.07 0.05 -0.04 2.34 2.42