============================================================================= 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 4.487 -4.375 -2.560 -99.200 -91.000 TRP6 24 1.020 3.065 -5.621 -1.168 -99.200 -91.000 PHE 27 1.000 5.016 -11.539 0.500 -99.200 -91.000 PHE 33 1.000 7.686 8.564 4.946 -99.200 -91.000 PHE 35 1.000 7.483 -1.143 3.495 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1iycA9 GLU 1 HA -0.01 -0.02 0.15 -0.75 4.29 3.65 1iycA9 GLU 1 HB2 -0.01 -0.00 0.03 -0.04 2.09 2.06 1iycA9 GLU 1 HB3 -0.02 -0.01 -0.08 -0.04 1.99 1.83 1iycA9 GLU 1 HG2 -0.03 -0.07 0.01 -0.04 2.34 2.21 1iycA9 GLU 1 HG3 -0.01 0.03 0.04 -0.04 2.34 2.36 1iycA9 LEU 2 H -0.03 0.09 -0.04 -0.55 8.37 7.84 1iycA9 LEU 2 HA -0.02 0.09 0.41 -0.75 4.35 4.06 1iycA9 LEU 2 HB2 -0.01 0.10 -0.45 -0.04 1.64 1.23 1iycA9 LEU 2 HB3 -0.01 -0.07 0.04 -0.04 1.64 1.55 1iycA9 LEU 2 HG -0.01 -0.06 -0.01 -0.04 1.64 1.52 1iycA9 LEU 2 HD13 -0.01 0.03 0.14 -0.04 0.93 1.05 1iycA9 LEU 2 HD23 0.00 0.01 0.03 -0.04 0.89 0.88 1iycA9 PRO 3 HA -0.12 0.07 0.38 -0.51 4.44 4.27 1iycA9 PRO 3 HB2 -0.07 0.01 0.09 -0.04 2.28 2.27 1iycA9 PRO 3 HB3 -0.07 0.05 0.08 -0.04 2.02 2.03 1iycA9 PRO 3 HG2 -0.04 -0.01 0.12 -0.04 2.03 2.06 1iycA9 PRO 3 HG3 -0.04 0.06 0.07 -0.04 2.03 2.07 1iycA9 PRO 3 HD2 -0.03 0.14 0.14 -0.04 3.68 3.89 1iycA9 PRO 3 HD3 -0.04 0.13 0.08 -0.04 3.65 3.78 1iycA9 LYS 4 H -0.15 0.30 0.26 -0.55 8.42 8.28 1iycA9 LYS 4 HA -0.03 0.02 0.19 -0.75 4.32 3.74 1iycA9 LYS 4 HB2 -0.26 0.03 0.13 -0.04 1.87 1.73 1iycA9 LYS 4 HB3 0.01 -0.04 0.02 -0.04 1.79 1.73 1iycA9 LYS 4 HG2 0.11 -0.05 -0.09 -0.04 1.46 1.39 1iycA9 LYS 4 HG3 0.02 -0.04 -0.43 -0.04 1.46 0.97 1iycA9 LYS 4 HD2 0.03 0.06 0.10 -0.04 1.69 1.84 1iycA9 LYS 4 HD3 -0.06 0.35 0.17 -0.04 1.68 2.10 1iycA9 LYS 4 HE2 -0.13 0.01 0.04 -0.04 2.99 2.87 1iycA9 LYS 4 HE3 -0.22 -0.07 -0.01 -0.04 2.99 2.64 1iycA9 LEU 5 H -0.04 0.47 0.53 -0.55 8.37 8.78 1iycA9 LEU 5 HA -0.04 0.14 0.75 -0.75 4.35 4.45 1iycA9 LEU 5 HB2 -0.05 0.02 0.00 -0.04 1.64 1.57 1iycA9 LEU 5 HB3 -0.05 -0.04 0.15 -0.04 1.64 1.66 1iycA9 LEU 5 HG -0.14 -0.14 -0.97 -0.04 1.64 0.35 1iycA9 LEU 5 HD13 -0.09 -0.02 -0.09 -0.04 0.93 0.68 1iycA9 LEU 5 HD23 -0.14 0.00 -0.05 -0.04 0.89 0.66 1iycA9 PRO 6 HA -0.00 0.12 0.57 -0.51 4.44 4.62 1iycA9 PRO 6 HB2 0.01 -0.30 0.23 -0.04 2.28 2.18 1iycA9 PRO 6 HB3 -0.00 0.10 0.17 -0.04 2.02 2.26 1iycA9 PRO 6 HG2 0.02 0.09 0.08 -0.04 2.03 2.17 1iycA9 PRO 6 HG3 0.01 0.11 0.15 -0.04 2.03 2.26 1iycA9 PRO 6 HD2 0.01 -0.06 0.09 -0.04 3.68 3.68 1iycA9 PRO 6 HD3 -0.01 0.13 0.32 -0.04 3.65 4.04 1iycA9 ASP 7 H 0.01 -0.19 0.19 -0.55 8.40 7.86 1iycA9 ASP 7 HA 0.02 0.53 0.37 -0.75 4.63 4.79 1iycA9 ASP 7 HB2 0.02 -0.18 0.05 -0.04 2.71 2.56 1iycA9 ASP 7 HB3 0.01 0.29 0.23 -0.04 2.70 3.20 1iycA9 ASP 8 H 0.01 0.09 0.10 -0.55 8.40 8.05 1iycA9 ASP 8 HA 0.01 0.26 0.81 -0.75 4.63 4.96 1iycA9 ASP 8 HB2 0.01 0.05 0.24 -0.04 2.71 2.97 1iycA9 ASP 8 HB3 0.01 0.07 0.03 -0.04 2.70 2.77 1iycA9 LYS 9 H 0.01 -0.03 -0.16 -0.55 8.42 7.69 1iycA9 LYS 9 HA 0.01 0.28 0.83 -0.75 4.32 4.68 1iycA9 LYS 9 HB2 0.00 -0.16 0.15 -0.04 1.87 1.81 1iycA9 LYS 9 HB3 0.00 0.11 0.06 -0.04 1.79 1.92 1iycA9 LYS 9 HG2 0.00 -0.34 -0.45 -0.04 1.46 0.64 1iycA9 LYS 9 HG3 0.00 0.05 -0.02 -0.04 1.46 1.45 1iycA9 LYS 9 HD2 0.00 0.01 0.03 -0.04 1.69 1.69 1iycA9 LYS 9 HD3 0.00 0.39 -0.01 -0.04 1.68 2.02 1iycA9 LYS 9 HE2 -0.00 -0.04 -0.02 -0.04 2.99 2.89 1iycA9 LYS 9 HE3 0.00 0.02 0.00 -0.04 2.99 2.98 1iycA9 VAL 10 H 0.01 -0.16 0.16 -0.55 8.24 7.69 1iycA9 VAL 10 HA 0.01 0.30 0.85 -0.75 4.13 4.54 1iycA9 VAL 10 HB 0.01 -0.06 0.08 -0.04 2.12 2.11 1iycA9 VAL 10 HG13 0.01 -0.00 -0.11 -0.04 0.97 0.83 1iycA9 VAL 10 HG23 0.00 0.06 -0.21 -0.04 0.95 0.76 1iycA9 LEU 11 H 0.01 -0.16 0.08 -0.55 8.37 7.76 1iycA9 LEU 11 HA 0.03 0.07 0.05 -0.75 4.35 3.74 1iycA9 LEU 11 HB2 0.03 0.02 -0.11 -0.04 1.64 1.53 1iycA9 LEU 11 HB3 0.02 0.02 -0.16 -0.04 1.64 1.48 1iycA9 LEU 11 HG 0.02 0.33 -0.72 -0.04 1.64 1.22 1iycA9 LEU 11 HD13 0.02 -0.01 -0.05 -0.04 0.93 0.86 1iycA9 LEU 11 HD23 0.02 0.05 -0.35 -0.04 0.89 0.57 1iycA9 ILE 12 H 0.02 -0.01 -0.43 -0.55 8.25 7.28 1iycA9 ILE 12 HA 0.02 0.12 0.47 -0.75 4.18 4.03 1iycA9 ILE 12 HB 0.02 -0.13 -0.07 -0.04 1.89 1.67 1iycA9 ILE 12 HG12 0.01 0.03 -0.04 -0.04 1.49 1.45 1iycA9 ILE 12 HG13 0.02 -0.08 -0.05 -0.04 1.21 1.06 1iycA9 ILE 12 HG23 0.01 0.03 -0.01 -0.04 0.93 0.92 1iycA9 ILE 12 HD13 0.02 0.05 -0.09 -0.04 0.88 0.82 1iycA9 ARG 13 H 0.02 0.23 0.22 -0.55 8.46 8.38 1iycA9 ARG 13 HA 0.04 0.15 0.29 -0.75 4.34 4.07 1iycA9 ARG 13 HB2 0.02 -0.01 0.16 -0.04 1.90 2.03 1iycA9 ARG 13 HB3 0.02 0.03 -0.05 -0.04 1.80 1.76 1iycA9 ARG 13 HG2 0.03 0.04 0.09 -0.04 1.67 1.79 1iycA9 ARG 13 HG3 0.03 0.00 0.05 -0.04 1.67 1.71 1iycA9 ARG 13 HD2 0.02 -0.02 0.01 -0.04 3.22 3.19 1iycA9 ARG 13 HD3 0.01 0.01 0.02 -0.04 3.22 3.23 1iycA9 SER 14 H 0.02 -0.08 -0.59 -0.55 8.46 7.27 1iycA9 SER 14 HA 0.02 0.03 0.26 -0.75 4.49 4.05 1iycA9 SER 14 HB2 0.02 -0.04 -0.05 -0.04 3.95 3.84 1iycA9 SER 14 HB3 0.02 0.01 0.01 -0.04 3.93 3.92 1iycA9 ARG 15 H 0.04 -0.01 -0.09 -0.55 8.46 7.85 1iycA9 ARG 15 HA 0.06 0.16 0.38 -0.75 4.34 4.18 1iycA9 ARG 15 HB2 0.04 -0.02 0.23 -0.04 1.90 2.12 1iycA9 ARG 15 HB3 0.03 0.22 0.19 -0.04 1.80 2.19 1iycA9 ARG 15 HG2 0.02 0.01 -0.30 -0.04 1.67 1.36 1iycA9 ARG 15 HG3 0.03 -0.05 -0.20 -0.04 1.67 1.40 1iycA9 ARG 15 HD2 0.01 0.00 -0.02 -0.04 3.22 3.18 1iycA9 ARG 15 HD3 0.01 -0.02 -0.06 -0.04 3.22 3.12 1iycA9 SER 16 H 0.05 0.19 -0.02 -0.55 8.46 8.14 1iycA9 SER 16 HA 0.07 0.10 0.42 -0.75 4.49 4.32 1iycA9 SER 16 HB2 0.02 -0.09 -0.04 -0.04 3.95 3.80 1iycA9 SER 16 HB3 0.01 0.01 0.15 -0.04 3.93 4.06 1iycA9 ASN 17 H 0.09 0.27 0.06 -0.55 8.53 8.41 1iycA9 ASN 17 HA 0.03 -0.02 0.41 -0.75 4.76 4.43 1iycA9 ASN 17 HB2 0.03 0.10 -0.46 -0.04 2.88 2.52 1iycA9 ASN 17 HB3 0.04 -0.04 -0.46 -0.04 2.79 2.28 1iycA9 ASN 17 HD21 0.01 1.09 0.59 -0.04 7.03 8.68 1iycA9 ASN 17 HD22 0.01 -0.11 0.10 -0.04 7.74 7.69 1iycA9 CYS 18 H 0.04 0.09 0.01 -0.55 8.50 8.10 1iycA9 CYS 18 HA 0.09 0.42 0.84 -0.75 4.58 5.18 1iycA9 CYS 18 HB2 0.05 0.17 -0.21 -0.04 2.97 2.94 1iycA9 CYS 18 HB3 0.12 -0.13 -0.28 -0.04 2.97 2.64 1iycA9 PRO 19 HA 0.03 0.08 0.29 -0.51 4.44 4.34 1iycA9 PRO 19 HB2 0.03 0.08 0.07 -0.04 2.28 2.42 1iycA9 PRO 19 HB3 0.04 0.04 0.16 -0.04 2.02 2.22 1iycA9 PRO 19 HG2 0.03 -0.08 0.12 -0.04 2.03 2.06 1iycA9 PRO 19 HG3 0.04 0.10 0.08 -0.04 2.03 2.21 1iycA9 PRO 19 HD2 0.06 -0.08 0.01 -0.04 3.68 3.63 1iycA9 PRO 19 HD3 0.07 0.42 0.25 -0.04 3.65 4.34 1iycA9 LYS 20 H 0.04 0.11 0.13 -0.55 8.42 8.14 1iycA9 LYS 20 HA 0.02 0.06 0.72 -0.75 4.32 4.36 1iycA9 LYS 20 HB2 0.03 -0.01 0.01 -0.04 1.87 1.86 1iycA9 LYS 20 HB3 0.03 0.12 0.08 -0.04 1.79 1.98 1iycA9 LYS 20 HG2 0.05 -0.04 0.12 -0.04 1.46 1.56 1iycA9 LYS 20 HG3 0.06 0.03 -0.00 -0.04 1.46 1.50 1iycA9 LYS 20 HD2 0.04 0.01 -0.04 -0.04 1.69 1.66 1iycA9 LYS 20 HD3 0.04 0.01 0.01 -0.04 1.68 1.70 1iycA9 LYS 20 HE2 0.06 -0.01 0.01 -0.04 2.99 3.02 1iycA9 LYS 20 HE3 0.09 0.00 -0.01 -0.04 2.99 3.03 1iycA9 GLY 21 H 0.02 0.13 0.12 -0.55 8.43 8.15 1iycA9 GLY 21 HA2 0.01 0.05 0.33 -0.51 4.01 3.89 1iycA9 GLY 21 HA3 0.02 0.00 0.35 -0.51 4.01 3.88 1iycA9 LYS 22 H 0.00 0.09 -0.44 -0.55 8.42 7.52 1iycA9 LYS 22 HA -0.11 0.13 0.66 -0.75 4.32 4.24 1iycA9 LYS 22 HB2 0.02 -0.24 -0.38 -0.04 1.87 1.23 1iycA9 LYS 22 HB3 -0.02 -0.04 -0.20 -0.04 1.79 1.49 1iycA9 LYS 22 HG2 0.05 -0.10 -0.37 -0.04 1.46 1.01 1iycA9 LYS 22 HG3 0.02 0.19 -0.75 -0.04 1.46 0.89 1iycA9 LYS 22 HD2 0.03 0.22 -0.24 -0.04 1.69 1.66 1iycA9 LYS 22 HD3 0.01 -0.09 -0.37 -0.04 1.68 1.19 1iycA9 LYS 22 HE2 0.08 0.08 -0.22 -0.04 2.99 2.88 1iycA9 LYS 22 HE3 0.06 -0.09 -0.46 -0.04 2.99 2.46 1iycA9 VAL 23 H -0.01 0.20 -0.77 -0.55 8.24 7.11 1iycA9 VAL 23 HA -0.01 0.03 0.60 -0.75 4.13 4.00 1iycA9 VAL 23 HB -0.16 0.12 -0.05 -0.04 2.12 1.99 1iycA9 VAL 23 HG13 -0.04 0.07 -0.02 -0.04 0.97 0.94 1iycA9 VAL 23 HG23 -0.09 0.04 -0.20 -0.04 0.95 0.66 1iycA9 TRP 24 H 0.14 0.08 0.10 -0.55 7.97 7.74 1iycA9 TRP 24 HA -0.18 0.13 0.84 -0.75 4.62 4.66 1iycA9 TRP 24 HB2 -0.05 -0.03 0.13 -0.04 3.23 3.24 1iycA9 TRP 24 HB3 -0.10 -0.05 0.13 -0.04 3.23 3.17 1iycA9 TRP 24 HD1 -0.12 -0.08 -0.25 -0.04 7.22 6.73 1iycA9 TRP 24 HE1 -0.10 -0.08 -0.19 -0.04 10.20 9.78 1iycA9 TRP 24 HE3 0.04 -0.05 -0.89 -0.04 7.59 6.64 1iycA9 TRP 24 HZ2 0.06 0.10 -0.10 -0.04 7.44 7.45 1iycA9 TRP 24 HZ3 0.11 0.01 -0.26 -0.04 7.13 6.94 1iycA9 TRP 24 HH2 0.28 0.04 -0.07 -0.04 7.19 7.40 1iycA9 ASN 25 H -1.73 0.54 0.46 -0.55 8.53 7.26 1iycA9 ASN 25 HA -0.68 0.18 0.72 -0.75 4.76 4.22 1iycA9 ASN 25 HB2 -1.98 0.20 -0.14 -0.04 2.88 0.92 1iycA9 ASN 25 HB3 -0.49 -0.11 0.03 -0.04 2.79 2.18 1iycA9 ASN 25 HD21 0.15 0.02 0.01 -0.04 7.03 7.17 1iycA9 ASN 25 HD22 -0.01 0.02 0.05 -0.04 7.74 7.75 1iycA9 GLY 26 H -0.42 0.18 0.14 -0.55 8.43 7.79 1iycA9 GLY 26 HA2 -0.39 0.05 0.36 -0.51 4.01 3.51 1iycA9 GLY 26 HA3 -0.41 0.03 0.34 -0.51 4.01 3.46 1iycA9 PHE 27 H -0.68 -0.07 -0.73 -0.55 8.34 6.31 1iycA9 PHE 27 HA -0.23 0.12 0.53 -0.75 4.62 4.29 1iycA9 PHE 27 HB2 -0.10 -0.08 -0.09 -0.04 3.15 2.85 1iycA9 PHE 27 HB3 0.01 -0.01 0.22 -0.04 3.06 3.24 1iycA9 PHE 27 HD2 0.20 -0.07 0.07 -0.04 7.28 7.44 1iycA9 PHE 27 HE2 0.10 -0.06 0.04 -0.04 7.38 7.42 1iycA9 PHE 27 HZ 0.07 -0.06 0.04 -0.04 7.32 7.33 1iycA9 ASP 28 H -2.70 0.39 0.17 -0.55 8.40 5.71 1iycA9 ASP 28 HA 0.19 0.10 0.48 -0.75 4.63 4.65 1iycA9 ASP 28 HB2 0.20 -0.12 -0.17 -0.04 2.71 2.58 1iycA9 ASP 28 HB3 0.29 0.05 -0.08 -0.04 2.70 2.92 1iycA9 CYS 29 H 0.36 0.24 0.04 -0.55 8.50 8.59 1iycA9 CYS 29 HA 0.42 0.10 0.87 -0.75 4.58 5.21 1iycA9 CYS 29 HB2 0.39 -0.05 -0.07 -0.04 2.97 3.20 1iycA9 CYS 29 HB3 0.20 0.02 -0.16 -0.04 2.97 2.99 1iycA9 LYS 30 H 0.25 0.52 -0.19 -0.55 8.42 8.45 1iycA9 LYS 30 HA 0.12 0.03 0.57 -0.75 4.32 4.28 1iycA9 LYS 30 HB2 0.22 -0.06 -0.42 -0.04 1.87 1.57 1iycA9 LYS 30 HB3 0.12 0.10 -0.09 -0.04 1.79 1.88 1iycA9 LYS 30 HG2 -0.02 -0.01 0.01 -0.04 1.46 1.40 1iycA9 LYS 30 HG3 0.04 -0.15 0.18 -0.04 1.46 1.49 1iycA9 LYS 30 HD2 0.04 -0.06 0.07 -0.04 1.69 1.69 1iycA9 LYS 30 HD3 0.09 0.23 0.31 -0.04 1.68 2.27 1iycA9 LYS 30 HE2 0.16 -0.18 -0.46 -0.04 2.99 2.48 1iycA9 LYS 30 HE3 0.01 -0.03 -0.08 -0.04 2.99 2.85 1iycA9 SER 31 H -0.05 0.13 0.12 -0.55 8.46 8.12 1iycA9 SER 31 HA -0.24 0.05 0.40 -0.75 4.49 3.95 1iycA9 SER 31 HB2 -1.55 -0.23 0.03 -0.04 3.95 2.16 1iycA9 SER 31 HB3 -0.91 0.22 0.19 -0.04 3.93 3.38 1iycA9 PRO 32 HA 0.07 0.21 0.39 -0.51 4.44 4.60 1iycA9 PRO 32 HB2 0.11 0.02 0.01 -0.04 2.28 2.38 1iycA9 PRO 32 HB3 -0.00 0.07 0.08 -0.04 2.02 2.13 1iycA9 PRO 32 HG2 0.16 0.01 0.00 -0.04 2.03 2.17 1iycA9 PRO 32 HG3 0.02 0.08 0.05 -0.04 2.03 2.14 1iycA9 PRO 32 HD2 -1.23 0.09 0.23 -0.04 3.68 2.72 1iycA9 PRO 32 HD3 -0.26 0.22 0.14 -0.04 3.65 3.70 1iycA9 PHE 33 H -0.75 0.06 -0.55 -0.55 8.34 6.55 1iycA9 PHE 33 HA 0.02 0.13 0.45 -0.75 4.62 4.47 1iycA9 PHE 33 HB2 0.01 0.03 -0.09 -0.04 3.15 3.06 1iycA9 PHE 33 HB3 0.01 0.03 0.09 -0.04 3.06 3.14 1iycA9 PHE 33 HD2 0.03 0.01 -0.12 -0.04 7.28 7.16 1iycA9 PHE 33 HE2 0.03 0.03 0.01 -0.04 7.38 7.40 1iycA9 PHE 33 HZ 0.03 0.05 0.03 -0.04 7.32 7.39 1iycA9 ALA 34 H 0.04 0.36 -0.71 -0.55 8.40 7.54 1iycA9 ALA 34 HA -0.13 0.18 0.79 -0.75 4.34 4.42 1iycA9 ALA 34 HB3 -0.28 -0.01 -0.02 -0.04 1.41 1.06 1iycA9 PHE 35 H 0.04 0.21 -0.32 -0.55 8.34 7.71 1iycA9 PHE 35 HA -0.05 0.06 0.39 -0.75 4.62 4.27 1iycA9 PHE 35 HB2 -0.06 0.01 -0.06 -0.04 3.15 3.00 1iycA9 PHE 35 HB3 -0.08 -0.07 0.18 -0.04 3.06 3.05 1iycA9 PHE 35 HD2 -0.12 -0.01 -0.12 -0.04 7.28 7.00 1iycA9 PHE 35 HE2 -0.16 -0.16 -0.03 -0.04 7.38 6.98 1iycA9 PHE 35 HZ -0.14 -0.25 -0.34 -0.04 7.32 6.55 1iycA9 SER 36 H 0.02 0.15 -0.07 -0.55 8.46 8.01 1iycA9 SER 36 HA 0.05 0.26 0.74 -0.75 4.49 4.80 1iycA9 SER 36 HB2 0.07 0.11 -0.08 -0.04 3.95 4.02 1iycA9 SER 36 HB3 0.05 0.01 0.03 -0.04 3.93 3.98