============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. TRP 24 1.040 5.012 -4.484 -2.578 -99.200 -91.000 TRP6 24 1.020 3.540 -5.638 -1.150 -99.200 -91.000 PHE 27 1.000 6.144 -11.090 1.331 -99.200 -91.000 PHE 33 1.000 9.511 7.393 2.033 -99.200 -91.000 PHE 35 1.000 6.600 -0.753 5.597 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1iycA15 GLU 1 HA -0.03 -0.10 0.21 -0.75 4.29 3.61 1iycA15 GLU 1 HB2 -0.02 -0.03 0.03 -0.04 2.09 2.03 1iycA15 GLU 1 HB3 -0.02 -0.02 0.03 -0.04 1.99 1.94 1iycA15 GLU 1 HG2 -0.04 0.11 -0.21 -0.04 2.34 2.15 1iycA15 GLU 1 HG3 -0.03 -0.03 -0.06 -0.04 2.34 2.18 1iycA15 LEU 2 H -0.04 0.08 0.08 -0.55 8.37 7.93 1iycA15 LEU 2 HA -0.08 0.23 0.92 -0.75 4.35 4.67 1iycA15 LEU 2 HB2 -0.07 0.07 0.04 -0.04 1.64 1.64 1iycA15 LEU 2 HB3 -0.05 -0.00 -0.02 -0.04 1.64 1.52 1iycA15 LEU 2 HG -0.05 -0.06 -0.00 -0.04 1.64 1.49 1iycA15 LEU 2 HD13 -0.04 0.01 -0.07 -0.04 0.93 0.78 1iycA15 LEU 2 HD23 -0.03 -0.01 -0.02 -0.04 0.89 0.79 1iycA15 PRO 3 HA -0.25 -0.03 0.36 -0.51 4.44 4.01 1iycA15 PRO 3 HB2 -0.27 0.12 -0.01 -0.04 2.28 2.08 1iycA15 PRO 3 HB3 -0.46 -0.00 0.09 -0.04 2.02 1.61 1iycA15 PRO 3 HG2 -0.15 0.03 0.09 -0.04 2.03 1.95 1iycA15 PRO 3 HG3 -0.21 0.03 0.08 -0.04 2.03 1.89 1iycA15 PRO 3 HD2 -0.11 0.07 0.23 -0.04 3.68 3.83 1iycA15 PRO 3 HD3 -0.16 0.17 0.17 -0.04 3.65 3.79 1iycA15 LYS 4 H -0.15 0.03 0.13 -0.55 8.42 7.87 1iycA15 LYS 4 HA -0.05 0.09 0.35 -0.75 4.32 3.96 1iycA15 LYS 4 HB2 -0.02 -0.05 -0.03 -0.04 1.87 1.72 1iycA15 LYS 4 HB3 -0.01 -0.14 0.03 -0.04 1.79 1.62 1iycA15 LYS 4 HG2 0.01 0.21 -0.47 -0.04 1.46 1.17 1iycA15 LYS 4 HG3 -0.02 0.01 0.03 -0.04 1.46 1.44 1iycA15 LYS 4 HD2 -0.02 0.06 0.02 -0.04 1.69 1.71 1iycA15 LYS 4 HD3 -0.07 0.02 0.08 -0.04 1.68 1.67 1iycA15 LYS 4 HE2 0.01 -0.14 -0.11 -0.04 2.99 2.71 1iycA15 LYS 4 HE3 0.01 0.06 0.09 -0.04 2.99 3.11 1iycA15 LEU 5 H -0.02 0.03 0.09 -0.55 8.37 7.92 1iycA15 LEU 5 HA -0.01 0.11 0.46 -0.75 4.35 4.16 1iycA15 LEU 5 HB2 -0.02 -0.05 0.22 -0.04 1.64 1.75 1iycA15 LEU 5 HB3 -0.03 0.11 0.09 -0.04 1.64 1.76 1iycA15 LEU 5 HG -0.04 0.17 -0.44 -0.04 1.64 1.28 1iycA15 LEU 5 HD13 -0.02 -0.02 -0.07 -0.04 0.93 0.78 1iycA15 LEU 5 HD23 -0.03 0.00 -0.04 -0.04 0.89 0.77 1iycA15 PRO 6 HA 0.00 0.17 0.70 -0.51 4.44 4.80 1iycA15 PRO 6 HB2 0.01 -0.26 0.16 -0.04 2.28 2.15 1iycA15 PRO 6 HB3 0.00 0.09 0.11 -0.04 2.02 2.19 1iycA15 PRO 6 HG2 0.02 0.02 -0.01 -0.04 2.03 2.01 1iycA15 PRO 6 HG3 0.01 0.12 0.12 -0.04 2.03 2.24 1iycA15 PRO 6 HD2 0.02 0.25 0.18 -0.04 3.68 4.08 1iycA15 PRO 6 HD3 0.00 0.01 0.14 -0.04 3.65 3.75 1iycA15 ASP 7 H 0.01 -0.17 0.15 -0.55 8.40 7.83 1iycA15 ASP 7 HA 0.02 0.15 0.30 -0.75 4.63 4.34 1iycA15 ASP 7 HB2 0.02 -0.09 -0.07 -0.04 2.71 2.53 1iycA15 ASP 7 HB3 0.01 0.27 -0.04 -0.04 2.70 2.90 1iycA15 ASP 8 H 0.01 0.11 0.08 -0.55 8.40 8.05 1iycA15 ASP 8 HA 0.01 0.25 0.81 -0.75 4.63 4.95 1iycA15 ASP 8 HB2 0.01 0.02 0.16 -0.04 2.71 2.85 1iycA15 ASP 8 HB3 0.01 0.07 0.17 -0.04 2.70 2.90 1iycA15 LYS 9 H 0.01 -0.06 -0.14 -0.55 8.42 7.68 1iycA15 LYS 9 HA 0.01 0.29 0.82 -0.75 4.32 4.68 1iycA15 LYS 9 HB2 0.01 -0.00 0.08 -0.04 1.87 1.91 1iycA15 LYS 9 HB3 0.00 0.14 0.08 -0.04 1.79 1.98 1iycA15 LYS 9 HG2 0.01 -0.41 0.01 -0.04 1.46 1.03 1iycA15 LYS 9 HG3 0.00 0.10 0.03 -0.04 1.46 1.56 1iycA15 LYS 9 HD2 0.00 0.20 -0.15 -0.04 1.69 1.70 1iycA15 LYS 9 HD3 0.01 -0.14 -0.24 -0.04 1.68 1.26 1iycA15 LYS 9 HE2 0.00 0.01 -0.01 -0.04 2.99 2.96 1iycA15 LYS 9 HE3 0.00 0.07 -0.02 -0.04 2.99 3.01 1iycA15 VAL 10 H 0.01 -0.15 0.16 -0.55 8.24 7.71 1iycA15 VAL 10 HA 0.01 0.33 0.89 -0.75 4.13 4.61 1iycA15 VAL 10 HB 0.01 -0.07 0.10 -0.04 2.12 2.12 1iycA15 VAL 10 HG13 0.01 0.02 -0.05 -0.04 0.97 0.90 1iycA15 VAL 10 HG23 0.01 0.06 -0.08 -0.04 0.95 0.89 1iycA15 LEU 11 H 0.01 -0.17 0.06 -0.55 8.37 7.73 1iycA15 LEU 11 HA 0.02 0.03 -0.02 -0.75 4.35 3.63 1iycA15 LEU 11 HB2 0.02 0.07 0.06 -0.04 1.64 1.75 1iycA15 LEU 11 HB3 0.02 -0.03 -0.13 -0.04 1.64 1.45 1iycA15 LEU 11 HG 0.02 0.32 -0.86 -0.04 1.64 1.07 1iycA15 LEU 11 HD13 0.02 0.01 -0.03 -0.04 0.93 0.89 1iycA15 LEU 11 HD23 0.01 -0.02 -0.47 -0.04 0.89 0.37 1iycA15 ILE 12 H 0.02 -0.02 -0.49 -0.55 8.25 7.22 1iycA15 ILE 12 HA 0.02 0.14 0.48 -0.75 4.18 4.07 1iycA15 ILE 12 HB 0.02 -0.10 0.01 -0.04 1.89 1.79 1iycA15 ILE 12 HG12 0.02 0.03 -0.02 -0.04 1.49 1.48 1iycA15 ILE 12 HG13 0.02 -0.11 -0.05 -0.04 1.21 1.04 1iycA15 ILE 12 HG23 0.02 0.05 -0.00 -0.04 0.93 0.95 1iycA15 ILE 12 HD13 0.03 -0.04 -0.12 -0.04 0.88 0.71 1iycA15 ARG 13 H 0.03 0.34 0.30 -0.55 8.46 8.58 1iycA15 ARG 13 HA 0.05 0.14 0.25 -0.75 4.34 4.02 1iycA15 ARG 13 HB2 0.03 -0.04 0.16 -0.04 1.90 2.01 1iycA15 ARG 13 HB3 0.03 0.04 -0.04 -0.04 1.80 1.79 1iycA15 ARG 13 HG2 0.05 0.04 0.07 -0.04 1.67 1.79 1iycA15 ARG 13 HG3 0.03 0.02 0.08 -0.04 1.67 1.77 1iycA15 ARG 13 HD2 0.02 -0.01 0.04 -0.04 3.22 3.23 1iycA15 ARG 13 HD3 0.02 -0.02 0.03 -0.04 3.22 3.20 1iycA15 SER 14 H 0.03 -0.10 -0.80 -0.55 8.46 7.05 1iycA15 SER 14 HA 0.03 0.02 0.26 -0.75 4.49 4.04 1iycA15 SER 14 HB2 0.03 0.00 -0.02 -0.04 3.95 3.92 1iycA15 SER 14 HB3 0.03 0.04 0.01 -0.04 3.93 3.97 1iycA15 ARG 15 H 0.05 0.01 -0.05 -0.55 8.46 7.92 1iycA15 ARG 15 HA 0.10 0.16 0.41 -0.75 4.34 4.26 1iycA15 ARG 15 HB2 0.08 -0.01 0.23 -0.04 1.90 2.16 1iycA15 ARG 15 HB3 0.05 0.23 0.02 -0.04 1.80 2.07 1iycA15 ARG 15 HG2 0.04 -0.09 -0.24 -0.04 1.67 1.34 1iycA15 ARG 15 HG3 0.05 -0.00 -0.10 -0.04 1.67 1.58 1iycA15 ARG 15 HD2 0.03 0.04 -0.01 -0.04 3.22 3.24 1iycA15 ARG 15 HD3 0.03 -0.03 -0.05 -0.04 3.22 3.12 1iycA15 SER 16 H 0.07 0.26 -0.01 -0.55 8.46 8.22 1iycA15 SER 16 HA 0.08 0.08 0.42 -0.75 4.49 4.31 1iycA15 SER 16 HB2 0.03 -0.05 0.20 -0.04 3.95 4.08 1iycA15 SER 16 HB3 0.03 0.05 0.18 -0.04 3.93 4.14 1iycA15 ASN 17 H 0.09 0.25 0.00 -0.55 8.53 8.33 1iycA15 ASN 17 HA 0.03 -0.05 0.40 -0.75 4.76 4.39 1iycA15 ASN 17 HB2 0.04 0.15 -0.53 -0.04 2.88 2.49 1iycA15 ASN 17 HB3 0.04 -0.04 -0.51 -0.04 2.79 2.24 1iycA15 ASN 17 HD21 0.02 0.99 0.45 -0.04 7.03 8.45 1iycA15 ASN 17 HD22 0.01 -0.10 0.10 -0.04 7.74 7.72 1iycA15 CYS 18 H 0.03 0.05 -0.01 -0.55 8.50 8.02 1iycA15 CYS 18 HA 0.06 0.65 0.77 -0.75 4.58 5.31 1iycA15 CYS 18 HB2 0.03 0.17 -0.09 -0.04 2.97 3.03 1iycA15 CYS 18 HB3 0.05 -0.09 -0.32 -0.04 2.97 2.58 1iycA15 PRO 19 HA 0.02 -0.06 0.33 -0.51 4.44 4.22 1iycA15 PRO 19 HB2 0.03 0.15 -0.05 -0.04 2.28 2.37 1iycA15 PRO 19 HB3 0.03 0.00 0.12 -0.04 2.02 2.13 1iycA15 PRO 19 HG2 0.04 0.03 0.08 -0.04 2.03 2.14 1iycA15 PRO 19 HG3 0.04 0.04 0.00 -0.04 2.03 2.07 1iycA15 PRO 19 HD2 0.03 -0.06 0.21 -0.04 3.68 3.82 1iycA15 PRO 19 HD3 0.05 0.53 0.36 -0.04 3.65 4.55 1iycA15 LYS 20 H 0.02 0.16 0.21 -0.55 8.42 8.26 1iycA15 LYS 20 HA 0.02 -0.06 0.39 -0.75 4.32 3.92 1iycA15 LYS 20 HB2 0.02 -0.02 0.02 -0.04 1.87 1.86 1iycA15 LYS 20 HB3 0.02 0.10 0.11 -0.04 1.79 1.97 1iycA15 LYS 20 HG2 0.02 -0.05 0.14 -0.04 1.46 1.53 1iycA15 LYS 20 HG3 0.03 0.05 -0.06 -0.04 1.46 1.43 1iycA15 LYS 20 HD2 0.02 0.00 0.03 -0.04 1.69 1.71 1iycA15 LYS 20 HD3 0.02 -0.01 0.03 -0.04 1.68 1.68 1iycA15 LYS 20 HE2 0.02 -0.01 -0.01 -0.04 2.99 2.95 1iycA15 LYS 20 HE3 0.03 0.02 -0.04 -0.04 2.99 2.96 1iycA15 GLY 21 H 0.03 0.05 0.15 -0.55 8.43 8.11 1iycA15 GLY 21 HA2 0.04 0.01 0.39 -0.51 4.01 3.94 1iycA15 GLY 21 HA3 0.06 -0.00 0.38 -0.51 4.01 3.93 1iycA15 LYS 22 H -0.00 0.12 -0.02 -0.55 8.42 7.96 1iycA15 LYS 22 HA -0.14 0.09 0.77 -0.75 4.32 4.29 1iycA15 LYS 22 HB2 -0.04 -0.46 0.15 -0.04 1.87 1.48 1iycA15 LYS 22 HB3 -0.00 0.35 -0.40 -0.04 1.79 1.69 1iycA15 LYS 22 HG2 -0.01 -0.14 -0.50 -0.04 1.46 0.77 1iycA15 LYS 22 HG3 0.02 -0.14 -0.28 -0.04 1.46 1.01 1iycA15 LYS 22 HD2 0.01 0.23 -0.31 -0.04 1.69 1.58 1iycA15 LYS 22 HD3 -0.00 -0.14 -0.18 -0.04 1.68 1.31 1iycA15 LYS 22 HE2 0.02 -0.14 -0.59 -0.04 2.99 2.24 1iycA15 LYS 22 HE3 0.02 0.01 -0.24 -0.04 2.99 2.74 1iycA15 VAL 23 H -0.13 0.07 -0.56 -0.55 8.24 7.07 1iycA15 VAL 23 HA -0.01 0.04 0.44 -0.75 4.13 3.86 1iycA15 VAL 23 HB -0.12 0.15 -0.04 -0.04 2.12 2.07 1iycA15 VAL 23 HG13 0.00 0.00 0.10 -0.04 0.97 1.04 1iycA15 VAL 23 HG23 -0.19 -0.01 -0.39 -0.04 0.95 0.32 1iycA15 TRP 24 H 0.15 0.09 0.12 -0.55 7.97 7.78 1iycA15 TRP 24 HA -0.18 0.18 0.78 -0.75 4.62 4.64 1iycA15 TRP 24 HB2 -0.09 -0.05 0.03 -0.04 3.23 3.08 1iycA15 TRP 24 HB3 -0.10 -0.01 0.09 -0.04 3.23 3.17 1iycA15 TRP 24 HD1 -0.11 -0.06 -0.22 -0.04 7.22 6.79 1iycA15 TRP 24 HE1 -0.17 -0.05 -0.16 -0.04 10.20 9.78 1iycA15 TRP 24 HE3 -0.06 -0.03 -0.70 -0.04 7.59 6.76 1iycA15 TRP 24 HZ2 -0.15 0.13 -0.11 -0.04 7.44 7.27 1iycA15 TRP 24 HZ3 0.03 0.01 -0.27 -0.04 7.13 6.86 1iycA15 TRP 24 HH2 0.16 0.09 -0.13 -0.04 7.19 7.26 1iycA15 ASN 25 H -1.83 0.15 0.31 -0.55 8.53 6.61 1iycA15 ASN 25 HA -0.59 0.19 0.77 -0.75 4.76 4.38 1iycA15 ASN 25 HB2 -0.85 -0.18 0.03 -0.04 2.88 1.83 1iycA15 ASN 25 HB3 -0.58 0.02 0.18 -0.04 2.79 2.36 1iycA15 ASN 25 HD21 -1.79 -0.14 -0.08 -0.04 7.03 4.98 1iycA15 ASN 25 HD22 -2.43 0.09 -0.15 -0.04 7.74 5.20 1iycA15 GLY 26 H -0.45 0.21 0.15 -0.55 8.43 7.79 1iycA15 GLY 26 HA2 -0.41 0.05 0.35 -0.51 4.01 3.49 1iycA15 GLY 26 HA3 -0.37 0.04 0.34 -0.51 4.01 3.52 1iycA15 PHE 27 H -0.82 -0.08 -0.81 -0.55 8.34 6.08 1iycA15 PHE 27 HA -0.20 0.13 0.50 -0.75 4.62 4.29 1iycA15 PHE 27 HB2 -0.12 -0.06 -0.10 -0.04 3.15 2.83 1iycA15 PHE 27 HB3 0.01 -0.00 0.20 -0.04 3.06 3.22 1iycA15 PHE 27 HD2 0.13 -0.08 -0.02 -0.04 7.28 7.27 1iycA15 PHE 27 HE2 0.08 -0.05 0.02 -0.04 7.38 7.38 1iycA15 PHE 27 HZ 0.06 -0.05 0.03 -0.04 7.32 7.32 1iycA15 ASP 28 H -2.86 0.29 0.08 -0.55 8.40 5.36 1iycA15 ASP 28 HA 0.11 0.08 0.45 -0.75 4.63 4.52 1iycA15 ASP 28 HB2 -0.39 -0.12 -0.22 -0.04 2.71 1.94 1iycA15 ASP 28 HB3 -0.07 0.05 -0.18 -0.04 2.70 2.45 1iycA15 CYS 29 H 0.34 0.18 -0.04 -0.55 8.50 8.43 1iycA15 CYS 29 HA 0.30 0.06 0.51 -0.75 4.58 4.69 1iycA15 CYS 29 HB2 0.28 -0.06 -0.07 -0.04 2.97 3.09 1iycA15 CYS 29 HB3 0.13 0.02 -0.33 -0.04 2.97 2.75 1iycA15 LYS 30 H -0.19 0.73 0.04 -0.55 8.42 8.44 1iycA15 LYS 30 HA 0.00 0.02 0.51 -0.75 4.32 4.09 1iycA15 LYS 30 HB2 0.17 -0.09 -0.45 -0.04 1.87 1.46 1iycA15 LYS 30 HB3 0.37 0.08 -0.18 -0.04 1.79 2.03 1iycA15 LYS 30 HG2 0.14 -0.03 0.02 -0.04 1.46 1.55 1iycA15 LYS 30 HG3 0.07 -0.04 0.25 -0.04 1.46 1.70 1iycA15 LYS 30 HD2 0.10 -0.08 0.03 -0.04 1.69 1.70 1iycA15 LYS 30 HD3 0.10 0.41 0.14 -0.04 1.68 2.28 1iycA15 LYS 30 HE2 0.15 -0.24 -0.41 -0.04 2.99 2.45 1iycA15 LYS 30 HE3 0.33 -0.01 -0.17 -0.04 2.99 3.11 1iycA15 SER 31 H -0.06 0.21 0.17 -0.55 8.46 8.24 1iycA15 SER 31 HA -0.49 0.03 0.38 -0.75 4.49 3.65 1iycA15 SER 31 HB2 -0.15 0.15 0.29 -0.04 3.95 4.21 1iycA15 SER 31 HB3 -0.22 -0.07 0.16 -0.04 3.93 3.76 1iycA15 PRO 32 HA -0.22 0.10 0.28 -0.51 4.44 4.10 1iycA15 PRO 32 HB2 -0.03 -0.04 -0.03 -0.04 2.28 2.14 1iycA15 PRO 32 HB3 -0.16 0.01 0.09 -0.04 2.02 1.92 1iycA15 PRO 32 HG2 -0.14 -0.05 0.03 -0.04 2.03 1.83 1iycA15 PRO 32 HG3 -0.30 0.30 -0.04 -0.04 2.03 1.96 1iycA15 PRO 32 HD2 -0.54 -0.01 0.12 -0.04 3.68 3.21 1iycA15 PRO 32 HD3 -0.32 0.16 0.14 -0.04 3.65 3.60 1iycA15 PHE 33 H -0.65 0.06 -0.45 -0.55 8.34 6.74 1iycA15 PHE 33 HA 0.05 0.03 0.28 -0.75 4.62 4.22 1iycA15 PHE 33 HB2 0.05 0.04 -0.09 -0.04 3.15 3.11 1iycA15 PHE 33 HB3 0.03 -0.01 0.03 -0.04 3.06 3.07 1iycA15 PHE 33 HD2 0.03 0.02 -0.02 -0.04 7.28 7.27 1iycA15 PHE 33 HE2 0.02 0.03 -0.02 -0.04 7.38 7.37 1iycA15 PHE 33 HZ 0.02 0.01 -0.05 -0.04 7.32 7.25 1iycA15 ALA 34 H 0.20 0.38 -0.68 -0.55 8.40 7.75 1iycA15 ALA 34 HA 0.05 0.12 0.83 -0.75 4.34 4.58 1iycA15 ALA 34 HB3 -0.03 -0.03 0.10 -0.04 1.41 1.42 1iycA15 PHE 35 H 0.15 0.42 -0.33 -0.55 8.34 8.02 1iycA15 PHE 35 HA -0.04 0.04 0.64 -0.75 4.62 4.50 1iycA15 PHE 35 HB2 -0.08 0.15 0.10 -0.04 3.15 3.28 1iycA15 PHE 35 HB3 -0.09 -0.13 0.14 -0.04 3.06 2.94 1iycA15 PHE 35 HD2 -0.10 -0.09 -0.30 -0.04 7.28 6.76 1iycA15 PHE 35 HE2 -0.09 -0.06 -0.24 -0.04 7.38 6.94 1iycA15 PHE 35 HZ -0.06 -0.06 -0.17 -0.04 7.32 6.99 1iycA15 SER 36 H -0.02 0.08 -0.08 -0.55 8.46 7.89 1iycA15 SER 36 HA 0.01 0.04 0.18 -0.75 4.49 3.96 1iycA15 SER 36 HB2 0.04 0.12 -0.16 -0.04 3.95 3.91 1iycA15 SER 36 HB3 0.02 -0.00 0.05 -0.04 3.93 3.96