============================================================================= 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 -8.669 14.041 0.640 -99.200 -91.000 PHE 5 1.000 -5.953 6.340 -4.372 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1s4wA12 LYS 1 HA 0.05 0.01 0.18 -0.75 4.32 3.80 1s4wA12 LYS 1 HB2 0.04 -0.03 -0.03 -0.04 1.87 1.81 1s4wA12 LYS 1 HB3 0.06 -0.04 0.02 -0.04 1.79 1.78 1s4wA12 LYS 1 HG2 0.03 0.02 0.05 -0.04 1.46 1.51 1s4wA12 LYS 1 HG3 0.03 0.03 0.01 -0.04 1.46 1.49 1s4wA12 LYS 1 HD2 0.03 -0.00 0.02 -0.04 1.69 1.70 1s4wA12 LYS 1 HD3 0.03 -0.01 0.04 -0.04 1.68 1.70 1s4wA12 LYS 1 HE2 0.02 0.02 0.01 -0.04 2.99 3.00 1s4wA12 LYS 1 HE3 0.02 0.01 0.02 -0.04 2.99 2.99 1s4wA12 VAL 2 H 0.09 0.17 0.03 -0.55 8.24 7.99 1s4wA12 VAL 2 HA 0.29 0.16 0.54 -0.75 4.13 4.37 1s4wA12 VAL 2 HB 0.13 0.01 0.16 -0.04 2.12 2.38 1s4wA12 VAL 2 HG13 0.09 -0.03 0.11 -0.04 0.97 1.10 1s4wA12 VAL 2 HG23 0.03 0.03 0.05 -0.04 0.95 1.02 1s4wA12 GLY 3 H 0.11 0.74 -0.80 -0.55 8.43 7.93 1s4wA12 GLY 3 HA2 0.07 0.04 0.19 -0.51 4.01 3.79 1s4wA12 GLY 3 HA3 -0.01 0.13 0.22 -0.51 4.01 3.85 1s4wA12 PHE 4 H 0.16 0.12 -0.56 -0.55 8.34 7.50 1s4wA12 PHE 4 HA 0.05 0.07 0.29 -0.75 4.62 4.28 1s4wA12 PHE 4 HB2 0.11 -0.06 0.06 -0.04 3.15 3.21 1s4wA12 PHE 4 HB3 0.11 0.07 -0.09 -0.04 3.06 3.11 1s4wA12 PHE 4 HD2 0.04 -0.02 0.01 -0.04 7.28 7.26 1s4wA12 PHE 4 HE2 0.02 0.03 0.01 -0.04 7.38 7.40 1s4wA12 PHE 4 HZ 0.01 0.02 0.01 -0.04 7.32 7.31 1s4wA12 PHE 5 H 0.49 0.27 -0.03 -0.55 8.34 8.52 1s4wA12 PHE 5 HA 0.09 0.17 0.70 -0.75 4.62 4.82 1s4wA12 PHE 5 HB2 0.07 0.03 0.06 -0.04 3.15 3.26 1s4wA12 PHE 5 HB3 0.09 0.04 0.15 -0.04 3.06 3.30 1s4wA12 PHE 5 HD2 0.03 0.02 -0.16 -0.04 7.28 7.13 1s4wA12 PHE 5 HE2 0.01 0.01 -0.06 -0.04 7.38 7.30 1s4wA12 PHE 5 HZ 0.01 0.01 -0.04 -0.04 7.32 7.27 1s4wA12 LYS 6 H 0.30 0.39 -0.14 -0.55 8.42 8.42 1s4wA12 LYS 6 HA 0.03 0.05 0.41 -0.75 4.32 4.06 1s4wA12 LYS 6 HB2 0.17 0.09 -0.22 -0.04 1.87 1.86 1s4wA12 LYS 6 HB3 0.07 0.02 -0.07 -0.04 1.79 1.77 1s4wA12 LYS 6 HG2 0.11 0.02 0.03 -0.04 1.46 1.58 1s4wA12 LYS 6 HG3 0.24 -0.02 -0.05 -0.04 1.46 1.59 1s4wA12 LYS 6 HD2 0.10 -0.11 -0.14 -0.04 1.69 1.50 1s4wA12 LYS 6 HD3 0.07 0.03 -0.08 -0.04 1.68 1.65 1s4wA12 LYS 6 HE2 0.09 -0.00 -0.03 -0.04 2.99 3.01 1s4wA12 LYS 6 HE3 0.06 -0.00 -0.03 -0.04 2.99 2.98 1s4wA12 ARG 7 H 0.03 0.18 -0.89 -0.55 8.46 7.22 1s4wA12 ARG 7 HA -0.04 0.09 0.68 -0.75 4.34 4.32 1s4wA12 ARG 7 HB2 -0.01 0.22 0.01 -0.04 1.90 2.09 1s4wA12 ARG 7 HB3 -0.03 -0.07 -0.01 -0.04 1.80 1.65 1s4wA12 ARG 7 HG2 -0.03 -0.04 -0.02 -0.04 1.67 1.54 1s4wA12 ARG 7 HG3 -0.01 -0.06 -0.13 -0.04 1.67 1.43 1s4wA12 ARG 7 HD2 -0.09 -0.12 -0.38 -0.04 3.22 2.58 1s4wA12 ARG 7 HD3 -0.07 0.00 -0.09 -0.04 3.22 3.02 1s4wA12 ASN 8 H -0.13 0.10 -0.31 -0.55 8.53 7.64 1s4wA12 ASN 8 HA -0.09 0.14 0.69 -0.75 4.76 4.75 1s4wA12 ASN 8 HB2 -0.18 -0.02 0.15 -0.04 2.88 2.78 1s4wA12 ASN 8 HB3 -0.08 -0.05 0.16 -0.04 2.79 2.78 1s4wA12 ASN 8 HD21 0.08 -0.03 0.01 -0.04 7.03 7.05 1s4wA12 ASN 8 HD22 0.06 -0.08 0.03 -0.04 7.74 7.71 1s4wA12 ARG 9 H -0.24 0.10 -0.50 -0.55 8.46 7.26 1s4wA12 ARG 9 HA -0.42 0.01 0.31 -0.75 4.34 3.49 1s4wA12 ARG 9 HB2 -0.18 0.03 0.06 -0.04 1.90 1.76 1s4wA12 ARG 9 HB3 -0.11 0.01 0.01 -0.04 1.80 1.66 1s4wA12 ARG 9 HG2 -0.07 -0.11 -0.39 -0.04 1.67 1.06 1s4wA12 ARG 9 HG3 -0.09 0.05 -0.09 -0.04 1.67 1.50 1s4wA12 ARG 9 HD2 -0.01 -0.16 -0.09 -0.04 3.22 2.91 1s4wA12 ARG 9 HD3 -0.01 0.04 -0.04 -0.04 3.22 3.16 1s4wA12 PRO 10 HA -0.06 0.15 0.42 -0.51 4.44 4.45 1s4wA12 PRO 10 HB2 -0.03 -0.12 0.15 -0.04 2.28 2.24 1s4wA12 PRO 10 HB3 -0.03 0.06 0.14 -0.04 2.02 2.14 1s4wA12 PRO 10 HG2 -0.03 -0.02 0.13 -0.04 2.03 2.07 1s4wA12 PRO 10 HG3 -0.05 0.07 0.14 -0.04 2.03 2.15 1s4wA12 PRO 10 HD2 -0.15 -0.01 0.20 -0.04 3.68 3.68 1s4wA12 PRO 10 HD3 -0.23 0.28 0.21 -0.04 3.65 3.87 1s4wA12 PRO 11 HA -0.03 -0.04 0.38 -0.51 4.44 4.24 1s4wA12 PRO 11 HB2 -0.02 0.05 0.21 -0.04 2.28 2.48 1s4wA12 PRO 11 HB3 -0.02 -0.02 0.20 -0.04 2.02 2.14 1s4wA12 PRO 11 HG2 -0.02 0.03 0.10 -0.04 2.03 2.10 1s4wA12 PRO 11 HG3 -0.03 0.09 0.12 -0.04 2.03 2.17 1s4wA12 PRO 11 HD2 -0.03 0.06 0.19 -0.04 3.68 3.86 1s4wA12 PRO 11 HD3 -0.05 0.41 0.25 -0.04 3.65 4.22 1s4wA12 LEU 12 H -0.02 1.41 -0.21 -0.55 8.37 9.01 1s4wA12 LEU 12 HA -0.01 0.17 0.60 -0.75 4.35 4.36 1s4wA12 LEU 12 HB2 -0.01 0.08 0.08 -0.04 1.64 1.75 1s4wA12 LEU 12 HB3 -0.00 0.01 0.13 -0.04 1.64 1.74 1s4wA12 LEU 12 HG -0.01 -0.05 -0.16 -0.04 1.64 1.37 1s4wA12 LEU 12 HD13 -0.00 0.00 -0.00 -0.04 0.93 0.89 1s4wA12 LEU 12 HD23 -0.00 0.01 0.01 -0.04 0.89 0.86 1s4wA12 GLU 13 H -0.01 -0.11 -0.64 -0.55 8.60 7.29 1s4wA12 GLU 13 HA 0.00 0.29 0.60 -0.75 4.29 4.42 1s4wA12 GLU 13 HB2 -0.01 0.04 0.04 -0.04 2.09 2.11 1s4wA12 GLU 13 HB3 -0.00 -0.37 -0.04 -0.04 1.99 1.54 1s4wA12 GLU 13 HG2 0.00 0.07 -0.19 -0.04 2.34 2.17 1s4wA12 GLU 13 HG3 0.01 0.03 -0.06 -0.04 2.34 2.28 1s4wA12 GLU 14 H -0.01 -0.04 -0.46 -0.55 8.60 7.54 1s4wA12 GLU 14 HA -0.01 0.02 0.33 -0.75 4.29 3.87 1s4wA12 GLU 14 HB2 -0.01 -0.01 0.14 -0.04 2.09 2.18 1s4wA12 GLU 14 HB3 -0.01 0.09 -0.15 -0.04 1.99 1.88 1s4wA12 GLU 14 HG2 -0.00 0.19 -0.26 -0.04 2.34 2.23 1s4wA12 GLU 14 HG3 -0.00 -0.04 0.09 -0.04 2.34 2.34 1s4wA12 ASP 15 H -0.01 -0.27 -0.84 -0.55 8.40 6.74 1s4wA12 ASP 15 HA -0.00 0.19 0.48 -0.75 4.63 4.55 1s4wA12 ASP 15 HB2 -0.00 0.28 -0.24 -0.04 2.71 2.70 1s4wA12 ASP 15 HB3 0.00 -0.34 0.08 -0.04 2.70 2.40 1s4wA12 ASP 16 H -0.01 0.13 0.00 -0.55 8.40 7.98 1s4wA12 ASP 16 HA -0.01 0.08 0.34 -0.75 4.63 4.29 1s4wA12 ASP 16 HB2 -0.00 -0.01 -0.17 -0.04 2.71 2.49 1s4wA12 ASP 16 HB3 0.00 0.17 0.16 -0.04 2.70 2.99 1s4wA12 GLU 17 H -0.00 -0.10 -0.19 -0.55 8.60 7.76 1s4wA12 GLU 17 HA 0.01 0.04 0.22 -0.75 4.29 3.80 1s4wA12 GLU 17 HB2 0.01 0.03 -0.23 -0.04 2.09 1.86 1s4wA12 GLU 17 HB3 0.01 -0.02 0.33 -0.04 1.99 2.26 1s4wA12 GLU 17 HG2 0.02 0.04 0.06 -0.04 2.34 2.41 1s4wA12 GLU 17 HG3 0.02 -0.01 0.15 -0.04 2.34 2.46 1s4wA12 GLU 18 H 0.00 -0.16 -0.41 -0.55 8.60 7.49 1s4wA12 GLU 18 HA 0.00 0.16 0.25 -0.75 4.29 3.95 1s4wA12 GLU 18 HB2 0.01 -0.12 -0.42 -0.04 2.09 1.51 1s4wA12 GLU 18 HB3 0.01 0.04 0.23 -0.04 1.99 2.23 1s4wA12 GLU 18 HG2 0.00 0.01 0.10 -0.04 2.34 2.41 1s4wA12 GLU 18 HG3 0.00 0.04 0.03 -0.04 2.34 2.38 1s4wA12 GLY 19 H 0.00 0.27 -0.44 -0.55 8.43 7.71 1s4wA12 GLY 19 HA2 0.00 0.04 0.25 -0.51 4.01 3.79 1s4wA12 GLY 19 HA3 0.00 0.01 0.35 -0.51 4.01 3.86 1s4wA12 GLU 20 H 0.01 0.08 -0.43 -0.55 8.60 7.72 1s4wA12 GLU 20 HA 0.01 0.07 0.23 -0.75 4.29 3.84 1s4wA12 GLU 20 HB2 0.01 0.25 -0.35 -0.04 2.09 1.96 1s4wA12 GLU 20 HB3 0.01 0.01 -0.13 -0.04 1.99 1.84 1s4wA12 GLU 20 HG2 0.01 -0.03 0.00 -0.04 2.34 2.28 1s4wA12 GLU 20 HG3 0.01 -0.06 0.04 -0.04 2.34 2.28