============================================================================= 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 4.570 -4.605 -2.455 -99.200 -91.000 TRP6 24 1.020 3.123 -5.716 -0.972 -99.200 -91.000 PHE 27 1.000 4.540 -11.383 1.274 -99.200 -91.000 PHE 33 1.000 8.913 8.576 4.328 -99.200 -91.000 PHE 35 1.000 7.456 -1.108 4.082 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1iycA16 GLU 1 HA -0.03 -0.09 0.26 -0.75 4.29 3.67 1iycA16 GLU 1 HB2 0.03 0.00 0.07 -0.04 2.09 2.16 1iycA16 GLU 1 HB3 -0.01 -0.03 0.06 -0.04 1.99 1.97 1iycA16 GLU 1 HG2 -0.20 -0.04 -0.20 -0.04 2.34 1.86 1iycA16 GLU 1 HG3 -0.22 0.13 -0.22 -0.04 2.34 1.99 1iycA16 LEU 2 H -0.09 0.07 0.14 -0.55 8.37 7.94 1iycA16 LEU 2 HA -0.10 0.25 0.86 -0.75 4.35 4.61 1iycA16 LEU 2 HB2 -0.06 -0.04 0.09 -0.04 1.64 1.58 1iycA16 LEU 2 HB3 -0.08 -0.00 -0.03 -0.04 1.64 1.49 1iycA16 LEU 2 HG -0.04 0.05 -0.13 -0.04 1.64 1.48 1iycA16 LEU 2 HD13 -0.03 -0.01 -0.02 -0.04 0.93 0.82 1iycA16 LEU 2 HD23 -0.05 0.01 0.03 -0.04 0.89 0.84 1iycA16 PRO 3 HA -0.26 0.13 0.44 -0.51 4.44 4.24 1iycA16 PRO 3 HB2 -0.11 0.03 0.19 -0.04 2.28 2.35 1iycA16 PRO 3 HB3 -0.14 0.03 0.08 -0.04 2.02 1.96 1iycA16 PRO 3 HG2 -0.07 -0.00 0.04 -0.04 2.03 1.95 1iycA16 PRO 3 HG3 -0.08 0.03 0.07 -0.04 2.03 2.02 1iycA16 PRO 3 HD2 -0.08 0.06 0.11 -0.04 3.68 3.73 1iycA16 PRO 3 HD3 -0.09 0.19 0.19 -0.04 3.65 3.89 1iycA16 LYS 4 H -0.18 0.44 -0.26 -0.55 8.42 7.86 1iycA16 LYS 4 HA -0.06 -0.01 0.26 -0.75 4.32 3.76 1iycA16 LYS 4 HB2 -0.03 -0.06 -0.00 -0.04 1.87 1.74 1iycA16 LYS 4 HB3 -0.07 0.07 -0.05 -0.04 1.79 1.70 1iycA16 LYS 4 HG2 -0.09 0.03 -0.27 -0.04 1.46 1.09 1iycA16 LYS 4 HG3 0.01 -0.20 -0.43 -0.04 1.46 0.80 1iycA16 LYS 4 HD2 -0.01 -0.08 -0.18 -0.04 1.69 1.38 1iycA16 LYS 4 HD3 -0.09 -0.00 -0.14 -0.04 1.68 1.41 1iycA16 LYS 4 HE2 -0.40 0.19 0.09 -0.04 2.99 2.82 1iycA16 LYS 4 HE3 -0.38 -0.11 0.09 -0.04 2.99 2.55 1iycA16 LEU 5 H -0.02 0.02 0.09 -0.55 8.37 7.91 1iycA16 LEU 5 HA 0.00 0.09 0.43 -0.75 4.35 4.12 1iycA16 LEU 5 HB2 -0.01 -0.06 0.23 -0.04 1.64 1.76 1iycA16 LEU 5 HB3 -0.02 0.11 0.09 -0.04 1.64 1.78 1iycA16 LEU 5 HG -0.04 0.02 -0.34 -0.04 1.64 1.24 1iycA16 LEU 5 HD13 -0.02 -0.03 -0.04 -0.04 0.93 0.80 1iycA16 LEU 5 HD23 -0.03 0.00 -0.03 -0.04 0.89 0.79 1iycA16 PRO 6 HA 0.01 0.15 0.64 -0.51 4.44 4.73 1iycA16 PRO 6 HB2 0.02 -0.32 0.18 -0.04 2.28 2.11 1iycA16 PRO 6 HB3 0.01 0.08 0.10 -0.04 2.02 2.17 1iycA16 PRO 6 HG2 0.03 0.03 0.04 -0.04 2.03 2.08 1iycA16 PRO 6 HG3 0.01 0.14 0.10 -0.04 2.03 2.25 1iycA16 PRO 6 HD2 0.03 0.13 0.13 -0.04 3.68 3.92 1iycA16 PRO 6 HD3 0.00 -0.01 0.16 -0.04 3.65 3.75 1iycA16 ASP 7 H 0.02 -0.19 0.07 -0.55 8.40 7.75 1iycA16 ASP 7 HA 0.03 0.42 0.25 -0.75 4.63 4.58 1iycA16 ASP 7 HB2 0.02 -0.11 -0.05 -0.04 2.71 2.54 1iycA16 ASP 7 HB3 0.03 0.32 0.09 -0.04 2.70 3.09 1iycA16 ASP 8 H 0.02 0.21 0.05 -0.55 8.40 8.13 1iycA16 ASP 8 HA 0.02 0.25 0.91 -0.75 4.63 5.06 1iycA16 ASP 8 HB2 0.02 -0.04 0.04 -0.04 2.71 2.69 1iycA16 ASP 8 HB3 0.01 0.05 0.26 -0.04 2.70 2.98 1iycA16 LYS 9 H 0.01 -0.14 -0.16 -0.55 8.42 7.58 1iycA16 LYS 9 HA 0.01 0.28 0.82 -0.75 4.32 4.67 1iycA16 LYS 9 HB2 0.01 0.10 -0.00 -0.04 1.87 1.93 1iycA16 LYS 9 HB3 0.01 0.11 -0.07 -0.04 1.79 1.80 1iycA16 LYS 9 HG2 0.01 -0.34 0.10 -0.04 1.46 1.19 1iycA16 LYS 9 HG3 0.01 0.07 0.06 -0.04 1.46 1.56 1iycA16 LYS 9 HD2 0.01 0.10 -0.02 -0.04 1.69 1.74 1iycA16 LYS 9 HD3 0.01 -0.02 -0.00 -0.04 1.68 1.63 1iycA16 LYS 9 HE2 0.00 -0.02 0.04 -0.04 2.99 2.97 1iycA16 LYS 9 HE3 0.00 0.01 -0.00 -0.04 2.99 2.96 1iycA16 VAL 10 H 0.01 -0.09 0.14 -0.55 8.24 7.75 1iycA16 VAL 10 HA 0.01 0.31 0.83 -0.75 4.13 4.53 1iycA16 VAL 10 HB 0.01 -0.04 -0.00 -0.04 2.12 2.05 1iycA16 VAL 10 HG13 0.01 0.02 0.06 -0.04 0.97 1.02 1iycA16 VAL 10 HG23 0.00 0.04 -0.17 -0.04 0.95 0.78 1iycA16 LEU 11 H 0.02 -0.25 -0.06 -0.55 8.37 7.53 1iycA16 LEU 11 HA 0.03 -0.03 0.18 -0.75 4.35 3.78 1iycA16 LEU 11 HB2 0.03 0.01 -0.07 -0.04 1.64 1.57 1iycA16 LEU 11 HB3 0.03 0.23 0.06 -0.04 1.64 1.92 1iycA16 LEU 11 HG 0.02 -0.23 -0.04 -0.04 1.64 1.35 1iycA16 LEU 11 HD13 0.02 -0.00 -0.25 -0.04 0.93 0.65 1iycA16 LEU 11 HD23 0.02 0.03 0.06 -0.04 0.89 0.96 1iycA16 ILE 12 H 0.03 0.06 0.05 -0.55 8.25 7.84 1iycA16 ILE 12 HA 0.03 0.17 0.98 -0.75 4.18 4.61 1iycA16 ILE 12 HB 0.03 -0.20 -0.02 -0.04 1.89 1.67 1iycA16 ILE 12 HG12 0.02 0.23 0.03 -0.04 1.49 1.73 1iycA16 ILE 12 HG13 0.03 -0.15 0.07 -0.04 1.21 1.12 1iycA16 ILE 12 HG23 0.02 0.04 0.02 -0.04 0.93 0.96 1iycA16 ILE 12 HD13 0.02 -0.00 -0.07 -0.04 0.88 0.78 1iycA16 ARG 13 H 0.03 0.24 0.08 -0.55 8.46 8.26 1iycA16 ARG 13 HA 0.06 0.13 0.34 -0.75 4.34 4.11 1iycA16 ARG 13 HB2 0.03 -0.03 0.11 -0.04 1.90 1.96 1iycA16 ARG 13 HB3 0.03 0.08 -0.03 -0.04 1.80 1.84 1iycA16 ARG 13 HG2 0.03 0.05 0.04 -0.04 1.67 1.75 1iycA16 ARG 13 HG3 0.04 -0.00 -0.00 -0.04 1.67 1.66 1iycA16 ARG 13 HD2 0.02 -0.02 -0.01 -0.04 3.22 3.17 1iycA16 ARG 13 HD3 0.02 0.00 0.01 -0.04 3.22 3.21 1iycA16 SER 14 H 0.03 -0.08 -0.57 -0.55 8.46 7.29 1iycA16 SER 14 HA 0.03 0.04 0.28 -0.75 4.49 4.09 1iycA16 SER 14 HB2 0.03 -0.05 0.00 -0.04 3.95 3.89 1iycA16 SER 14 HB3 0.03 0.08 -0.00 -0.04 3.93 3.99 1iycA16 ARG 15 H 0.05 -0.04 -0.05 -0.55 8.46 7.87 1iycA16 ARG 15 HA 0.11 0.15 0.36 -0.75 4.34 4.21 1iycA16 ARG 15 HB2 0.08 -0.00 0.25 -0.04 1.90 2.19 1iycA16 ARG 15 HB3 0.05 0.29 0.13 -0.04 1.80 2.24 1iycA16 ARG 15 HG2 0.04 -0.03 -0.18 -0.04 1.67 1.46 1iycA16 ARG 15 HG3 0.04 0.02 0.00 -0.04 1.67 1.68 1iycA16 ARG 15 HD2 0.02 0.07 -0.13 -0.04 3.22 3.14 1iycA16 ARG 15 HD3 0.03 -0.20 -0.46 -0.04 3.22 2.56 1iycA16 SER 16 H 0.07 0.11 0.06 -0.55 8.46 8.15 1iycA16 SER 16 HA 0.02 0.14 0.45 -0.75 4.49 4.34 1iycA16 SER 16 HB2 0.01 -0.08 -0.01 -0.04 3.95 3.83 1iycA16 SER 16 HB3 -0.02 -0.04 0.23 -0.04 3.93 4.06 1iycA16 ASN 17 H 0.10 0.28 0.17 -0.55 8.53 8.54 1iycA16 ASN 17 HA 0.03 0.06 0.55 -0.75 4.76 4.65 1iycA16 ASN 17 HB2 0.04 0.11 -0.17 -0.04 2.88 2.82 1iycA16 ASN 17 HB3 0.05 -0.04 -0.12 -0.04 2.79 2.63 1iycA16 ASN 17 HD21 0.01 0.73 0.32 -0.04 7.03 8.05 1iycA16 ASN 17 HD22 0.01 -0.10 0.03 -0.04 7.74 7.64 1iycA16 CYS 18 H 0.05 0.10 0.04 -0.55 8.50 8.13 1iycA16 CYS 18 HA 0.11 0.57 0.83 -0.75 4.58 5.34 1iycA16 CYS 18 HB2 0.06 0.20 -0.16 -0.04 2.97 3.04 1iycA16 CYS 18 HB3 0.12 -0.10 -0.31 -0.04 2.97 2.64 1iycA16 PRO 19 HA 0.04 0.07 0.35 -0.51 4.44 4.39 1iycA16 PRO 19 HB2 0.04 0.13 0.03 -0.04 2.28 2.44 1iycA16 PRO 19 HB3 0.04 -0.00 0.15 -0.04 2.02 2.16 1iycA16 PRO 19 HG2 0.05 -0.00 0.10 -0.04 2.03 2.14 1iycA16 PRO 19 HG3 0.05 0.01 0.02 -0.04 2.03 2.08 1iycA16 PRO 19 HD2 0.08 -0.07 0.11 -0.04 3.68 3.76 1iycA16 PRO 19 HD3 0.09 0.45 0.27 -0.04 3.65 4.43 1iycA16 LYS 20 H 0.04 0.10 0.10 -0.55 8.42 8.11 1iycA16 LYS 20 HA 0.03 0.00 0.49 -0.75 4.32 4.09 1iycA16 LYS 20 HB2 0.03 0.01 0.02 -0.04 1.87 1.89 1iycA16 LYS 20 HB3 0.03 -0.00 0.01 -0.04 1.79 1.79 1iycA16 LYS 20 HG2 0.04 -0.02 0.07 -0.04 1.46 1.51 1iycA16 LYS 20 HG3 0.05 0.06 -0.07 -0.04 1.46 1.47 1iycA16 LYS 20 HD2 0.04 0.00 -0.06 -0.04 1.69 1.64 1iycA16 LYS 20 HD3 0.03 -0.00 -0.01 -0.04 1.68 1.66 1iycA16 LYS 20 HE2 0.07 0.03 -0.05 -0.04 2.99 3.00 1iycA16 LYS 20 HE3 0.04 0.00 -0.02 -0.04 2.99 2.97 1iycA16 GLY 21 H 0.03 0.08 0.12 -0.55 8.43 8.12 1iycA16 GLY 21 HA2 0.03 0.04 0.37 -0.51 4.01 3.94 1iycA16 GLY 21 HA3 0.04 -0.01 0.35 -0.51 4.01 3.89 1iycA16 LYS 22 H 0.02 0.14 -0.19 -0.55 8.42 7.84 1iycA16 LYS 22 HA -0.05 0.12 0.74 -0.75 4.32 4.37 1iycA16 LYS 22 HB2 0.05 -0.35 -0.19 -0.04 1.87 1.35 1iycA16 LYS 22 HB3 0.04 0.12 -0.52 -0.04 1.79 1.38 1iycA16 LYS 22 HG2 0.08 -0.03 -0.53 -0.04 1.46 0.94 1iycA16 LYS 22 HG3 0.08 -0.05 -0.39 -0.04 1.46 1.06 1iycA16 LYS 22 HD2 0.05 0.27 -0.36 -0.04 1.69 1.61 1iycA16 LYS 22 HD3 0.04 -0.14 -0.40 -0.04 1.68 1.13 1iycA16 LYS 22 HE2 0.03 0.08 -0.14 -0.04 2.99 2.92 1iycA16 LYS 22 HE3 0.03 -0.12 -0.17 -0.04 2.99 2.69 1iycA16 VAL 23 H 0.06 0.18 -0.67 -0.55 8.24 7.25 1iycA16 VAL 23 HA 0.05 0.01 0.47 -0.75 4.13 3.91 1iycA16 VAL 23 HB -0.04 0.14 -0.09 -0.04 2.12 2.09 1iycA16 VAL 23 HG13 0.00 0.03 0.08 -0.04 0.97 1.04 1iycA16 VAL 23 HG23 -0.06 0.01 -0.42 -0.04 0.95 0.44 1iycA16 TRP 24 H 0.20 0.09 0.10 -0.55 7.97 7.81 1iycA16 TRP 24 HA -0.09 0.21 0.82 -0.75 4.62 4.80 1iycA16 TRP 24 HB2 -0.04 -0.05 0.00 -0.04 3.23 3.10 1iycA16 TRP 24 HB3 -0.08 -0.02 0.07 -0.04 3.23 3.17 1iycA16 TRP 24 HD1 -0.12 -0.08 -0.28 -0.04 7.22 6.70 1iycA16 TRP 24 HE1 -0.17 -0.07 -0.21 -0.04 10.20 9.71 1iycA16 TRP 24 HE3 0.01 -0.03 -0.67 -0.04 7.59 6.86 1iycA16 TRP 24 HZ2 -0.25 0.12 -0.12 -0.04 7.44 7.15 1iycA16 TRP 24 HZ3 0.09 0.01 -0.28 -0.04 7.13 6.91 1iycA16 TRP 24 HH2 0.26 0.08 -0.12 -0.04 7.19 7.37 1iycA16 ASN 25 H -1.71 0.30 0.35 -0.55 8.53 6.92 1iycA16 ASN 25 HA -0.68 0.18 0.73 -0.75 4.76 4.24 1iycA16 ASN 25 HB2 -1.90 0.21 -0.09 -0.04 2.88 1.06 1iycA16 ASN 25 HB3 -1.25 -0.12 0.06 -0.04 2.79 1.43 1iycA16 ASN 25 HD21 -0.29 -0.01 0.08 -0.04 7.03 6.77 1iycA16 ASN 25 HD22 -0.53 0.15 0.07 -0.04 7.74 7.39 1iycA16 GLY 26 H -0.50 0.18 0.14 -0.55 8.43 7.71 1iycA16 GLY 26 HA2 -0.31 0.05 0.35 -0.51 4.01 3.59 1iycA16 GLY 26 HA3 -0.29 0.03 0.34 -0.51 4.01 3.58 1iycA16 PHE 27 H -0.79 -0.07 -0.69 -0.55 8.34 6.24 1iycA16 PHE 27 HA -0.25 0.14 0.52 -0.75 4.62 4.28 1iycA16 PHE 27 HB2 -0.12 -0.10 -0.19 -0.04 3.15 2.70 1iycA16 PHE 27 HB3 -0.03 -0.01 0.23 -0.04 3.06 3.21 1iycA16 PHE 27 HD2 0.19 -0.06 0.01 -0.04 7.28 7.38 1iycA16 PHE 27 HE2 0.10 -0.04 0.04 -0.04 7.38 7.44 1iycA16 PHE 27 HZ 0.07 -0.04 0.04 -0.04 7.32 7.35 1iycA16 ASP 28 H -2.74 0.32 0.11 -0.55 8.40 5.54 1iycA16 ASP 28 HA 0.20 0.09 0.50 -0.75 4.63 4.66 1iycA16 ASP 28 HB2 0.07 -0.10 -0.18 -0.04 2.71 2.46 1iycA16 ASP 28 HB3 0.31 0.03 -0.12 -0.04 2.70 2.87 1iycA16 CYS 29 H 0.43 0.23 0.08 -0.55 8.50 8.69 1iycA16 CYS 29 HA 0.41 0.05 0.65 -0.75 4.58 4.94 1iycA16 CYS 29 HB2 0.36 -0.03 -0.02 -0.04 2.97 3.24 1iycA16 CYS 29 HB3 0.20 0.01 -0.04 -0.04 2.97 3.10 1iycA16 LYS 30 H 0.23 0.64 -0.07 -0.55 8.42 8.66 1iycA16 LYS 30 HA 0.11 0.01 0.50 -0.75 4.32 4.19 1iycA16 LYS 30 HB2 0.06 0.14 -0.10 -0.04 1.87 1.93 1iycA16 LYS 30 HB3 0.05 -0.08 0.13 -0.04 1.79 1.85 1iycA16 LYS 30 HG2 0.27 -0.26 -1.06 -0.04 1.46 0.38 1iycA16 LYS 30 HG3 0.05 0.03 -0.18 -0.04 1.46 1.32 1iycA16 LYS 30 HD2 0.05 -0.08 -0.03 -0.04 1.69 1.59 1iycA16 LYS 30 HD3 0.10 0.12 0.17 -0.04 1.68 2.03 1iycA16 LYS 30 HE2 0.18 0.13 0.08 -0.04 2.99 3.34 1iycA16 LYS 30 HE3 0.14 -0.06 -0.06 -0.04 2.99 2.96 1iycA16 SER 31 H 0.01 0.13 0.13 -0.55 8.46 8.19 1iycA16 SER 31 HA -0.17 0.05 0.40 -0.75 4.49 4.02 1iycA16 SER 31 HB2 -0.59 0.15 0.23 -0.04 3.95 3.69 1iycA16 SER 31 HB3 -0.07 0.05 0.20 -0.04 3.93 4.07 1iycA16 PRO 32 HA 0.11 0.23 0.42 -0.51 4.44 4.69 1iycA16 PRO 32 HB2 -0.03 0.02 -0.04 -0.04 2.28 2.19 1iycA16 PRO 32 HB3 -0.08 0.08 0.06 -0.04 2.02 2.05 1iycA16 PRO 32 HG2 -0.64 0.00 0.02 -0.04 2.03 1.37 1iycA16 PRO 32 HG3 -0.21 0.07 0.02 -0.04 2.03 1.87 1iycA16 PRO 32 HD2 -1.28 0.09 0.21 -0.04 3.68 2.66 1iycA16 PRO 32 HD3 -0.32 0.18 0.08 -0.04 3.65 3.55 1iycA16 PHE 33 H -0.95 0.13 -0.22 -0.55 8.34 6.74 1iycA16 PHE 33 HA 0.01 0.09 0.36 -0.75 4.62 4.33 1iycA16 PHE 33 HB2 -0.02 0.03 -0.09 -0.04 3.15 3.03 1iycA16 PHE 33 HB3 -0.01 0.02 0.08 -0.04 3.06 3.11 1iycA16 PHE 33 HD2 0.01 0.02 -0.04 -0.04 7.28 7.23 1iycA16 PHE 33 HE2 0.02 0.03 0.02 -0.04 7.38 7.41 1iycA16 PHE 33 HZ 0.02 0.02 0.02 -0.04 7.32 7.34 1iycA16 ALA 34 H -0.10 0.23 -0.87 -0.55 8.40 7.11 1iycA16 ALA 34 HA -0.18 0.16 0.76 -0.75 4.34 4.33 1iycA16 ALA 34 HB3 -0.37 0.02 0.00 -0.04 1.41 1.02 1iycA16 PHE 35 H -0.01 0.23 -0.55 -0.55 8.34 7.46 1iycA16 PHE 35 HA -0.04 0.06 0.39 -0.75 4.62 4.28 1iycA16 PHE 35 HB2 -0.07 0.06 -0.01 -0.04 3.15 3.08 1iycA16 PHE 35 HB3 -0.08 -0.09 0.18 -0.04 3.06 3.03 1iycA16 PHE 35 HD2 -0.11 -0.05 -0.04 -0.04 7.28 7.04 1iycA16 PHE 35 HE2 -0.12 0.02 -0.07 -0.04 7.38 7.17 1iycA16 PHE 35 HZ -0.13 -0.17 -0.19 -0.04 7.32 6.79 1iycA16 SER 36 H 0.02 0.19 -0.06 -0.55 8.46 8.06 1iycA16 SER 36 HA 0.05 0.27 0.76 -0.75 4.49 4.82 1iycA16 SER 36 HB2 0.04 -0.00 0.06 -0.04 3.95 4.01 1iycA16 SER 36 HB3 0.07 0.08 -0.08 -0.04 3.93 3.95