============================================================================= 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 4.502 -4.384 -2.511 -99.200 -91.000 TRP6 24 1.020 3.050 -5.527 -1.059 -99.200 -91.000 PHE 27 1.000 4.558 -11.457 0.563 -99.200 -91.000 PHE 33 1.000 6.612 8.407 5.247 -99.200 -91.000 PHE 35 1.000 7.163 -1.646 4.261 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1iycA17 GLU 1 HA -0.03 -0.09 0.19 -0.75 4.29 3.61 1iycA17 GLU 1 HB2 -0.03 -0.04 0.04 -0.04 2.09 2.02 1iycA17 GLU 1 HB3 -0.03 -0.03 -0.01 -0.04 1.99 1.88 1iycA17 GLU 1 HG2 -0.05 0.10 -0.27 -0.04 2.34 2.07 1iycA17 GLU 1 HG3 -0.04 -0.11 0.07 -0.04 2.34 2.22 1iycA17 LEU 2 H -0.05 0.05 0.10 -0.55 8.37 7.93 1iycA17 LEU 2 HA -0.08 0.20 0.85 -0.75 4.35 4.56 1iycA17 LEU 2 HB2 -0.05 -0.03 0.06 -0.04 1.64 1.58 1iycA17 LEU 2 HB3 -0.07 0.03 0.08 -0.04 1.64 1.64 1iycA17 LEU 2 HG -0.04 -0.02 -0.01 -0.04 1.64 1.52 1iycA17 LEU 2 HD13 -0.04 -0.01 -0.28 -0.04 0.93 0.56 1iycA17 LEU 2 HD23 -0.03 -0.01 -0.01 -0.04 0.89 0.80 1iycA17 PRO 3 HA -0.23 0.07 0.34 -0.51 4.44 4.12 1iycA17 PRO 3 HB2 -0.40 0.08 0.07 -0.04 2.28 1.98 1iycA17 PRO 3 HB3 -0.47 0.03 0.09 -0.04 2.02 1.63 1iycA17 PRO 3 HG2 -0.17 0.03 -0.06 -0.04 2.03 1.79 1iycA17 PRO 3 HG3 -0.24 0.03 0.03 -0.04 2.03 1.81 1iycA17 PRO 3 HD2 -0.11 0.06 0.18 -0.04 3.68 3.77 1iycA17 PRO 3 HD3 -0.15 0.19 0.18 -0.04 3.65 3.83 1iycA17 LYS 4 H -0.25 0.08 0.08 -0.55 8.42 7.77 1iycA17 LYS 4 HA -0.07 0.19 0.72 -0.75 4.32 4.40 1iycA17 LYS 4 HB2 -0.03 -0.11 -0.10 -0.04 1.87 1.59 1iycA17 LYS 4 HB3 -0.05 0.12 -0.03 -0.04 1.79 1.79 1iycA17 LYS 4 HG2 -0.16 -0.01 -0.07 -0.04 1.46 1.17 1iycA17 LYS 4 HG3 -0.03 -0.14 -0.70 -0.04 1.46 0.54 1iycA17 LYS 4 HD2 -0.07 0.00 -0.00 -0.04 1.69 1.58 1iycA17 LYS 4 HD3 -0.13 0.03 -0.07 -0.04 1.68 1.48 1iycA17 LYS 4 HE2 -0.19 0.12 0.02 -0.04 2.99 2.89 1iycA17 LYS 4 HE3 -0.36 -0.07 0.06 -0.04 2.99 2.58 1iycA17 LEU 5 H -0.03 0.09 0.05 -0.55 8.37 7.94 1iycA17 LEU 5 HA 0.01 0.07 0.39 -0.75 4.35 4.07 1iycA17 LEU 5 HB2 -0.00 -0.02 0.17 -0.04 1.64 1.75 1iycA17 LEU 5 HB3 -0.01 0.09 0.03 -0.04 1.64 1.70 1iycA17 LEU 5 HG -0.05 0.01 -0.61 -0.04 1.64 0.96 1iycA17 LEU 5 HD13 -0.02 0.01 -0.09 -0.04 0.93 0.78 1iycA17 LEU 5 HD23 -0.03 0.00 -0.10 -0.04 0.89 0.72 1iycA17 PRO 6 HA 0.01 0.13 0.58 -0.51 4.44 4.65 1iycA17 PRO 6 HB2 0.01 -0.26 0.19 -0.04 2.28 2.18 1iycA17 PRO 6 HB3 0.00 0.08 0.13 -0.04 2.02 2.19 1iycA17 PRO 6 HG2 0.02 0.00 0.10 -0.04 2.03 2.12 1iycA17 PRO 6 HG3 0.01 0.16 0.13 -0.04 2.03 2.28 1iycA17 PRO 6 HD2 0.03 0.09 0.12 -0.04 3.68 3.87 1iycA17 PRO 6 HD3 -0.00 -0.03 0.15 -0.04 3.65 3.73 1iycA17 ASP 7 H 0.02 -0.14 0.12 -0.55 8.40 7.85 1iycA17 ASP 7 HA 0.03 0.25 0.36 -0.75 4.63 4.51 1iycA17 ASP 7 HB2 0.02 -0.11 -0.06 -0.04 2.71 2.52 1iycA17 ASP 7 HB3 0.02 0.41 0.22 -0.04 2.70 3.31 1iycA17 ASP 8 H 0.02 0.19 0.07 -0.55 8.40 8.13 1iycA17 ASP 8 HA 0.02 0.25 0.94 -0.75 4.63 5.09 1iycA17 ASP 8 HB2 0.02 -0.03 0.08 -0.04 2.71 2.74 1iycA17 ASP 8 HB3 0.01 0.05 0.27 -0.04 2.70 3.00 1iycA17 LYS 9 H 0.01 -0.04 -0.14 -0.55 8.42 7.70 1iycA17 LYS 9 HA 0.01 0.21 0.61 -0.75 4.32 4.40 1iycA17 LYS 9 HB2 0.01 0.08 -0.02 -0.04 1.87 1.89 1iycA17 LYS 9 HB3 0.01 0.17 0.08 -0.04 1.79 2.01 1iycA17 LYS 9 HG2 0.01 -0.34 -0.04 -0.04 1.46 1.05 1iycA17 LYS 9 HG3 0.01 0.09 0.03 -0.04 1.46 1.54 1iycA17 LYS 9 HD2 0.01 0.20 -0.17 -0.04 1.69 1.69 1iycA17 LYS 9 HD3 0.01 -0.12 -0.04 -0.04 1.68 1.49 1iycA17 LYS 9 HE2 0.00 0.06 -0.01 -0.04 2.99 3.00 1iycA17 LYS 9 HE3 0.00 -0.00 -0.01 -0.04 2.99 2.94 1iycA17 VAL 10 H 0.01 -0.04 0.14 -0.55 8.24 7.80 1iycA17 VAL 10 HA 0.01 0.31 0.84 -0.75 4.13 4.54 1iycA17 VAL 10 HB 0.01 -0.04 0.02 -0.04 2.12 2.06 1iycA17 VAL 10 HG13 0.01 0.01 0.05 -0.04 0.97 1.00 1iycA17 VAL 10 HG23 0.01 0.04 -0.14 -0.04 0.95 0.81 1iycA17 LEU 11 H 0.02 -0.24 -0.02 -0.55 8.37 7.58 1iycA17 LEU 11 HA 0.03 -0.03 0.23 -0.75 4.35 3.82 1iycA17 LEU 11 HB2 0.03 0.02 -0.07 -0.04 1.64 1.58 1iycA17 LEU 11 HB3 0.03 0.12 -0.00 -0.04 1.64 1.75 1iycA17 LEU 11 HG 0.02 -0.36 -0.11 -0.04 1.64 1.15 1iycA17 LEU 11 HD13 0.02 -0.02 -0.22 -0.04 0.93 0.67 1iycA17 LEU 11 HD23 0.03 -0.02 0.11 -0.04 0.89 0.96 1iycA17 ILE 12 H 0.04 0.06 0.03 -0.55 8.25 7.83 1iycA17 ILE 12 HA 0.03 0.16 0.91 -0.75 4.18 4.53 1iycA17 ILE 12 HB 0.03 -0.19 -0.03 -0.04 1.89 1.66 1iycA17 ILE 12 HG12 0.02 0.12 0.01 -0.04 1.49 1.59 1iycA17 ILE 12 HG13 0.03 -0.15 0.03 -0.04 1.21 1.07 1iycA17 ILE 12 HG23 0.02 0.04 0.03 -0.04 0.93 0.98 1iycA17 ILE 12 HD13 0.02 -0.01 -0.12 -0.04 0.88 0.73 1iycA17 ARG 13 H 0.04 0.23 0.07 -0.55 8.46 8.25 1iycA17 ARG 13 HA 0.07 0.11 0.32 -0.75 4.34 4.10 1iycA17 ARG 13 HB2 0.04 -0.03 0.11 -0.04 1.90 1.98 1iycA17 ARG 13 HB3 0.05 0.08 -0.07 -0.04 1.80 1.81 1iycA17 ARG 13 HG2 0.06 0.04 0.03 -0.04 1.67 1.76 1iycA17 ARG 13 HG3 0.07 0.01 0.03 -0.04 1.67 1.74 1iycA17 ARG 13 HD2 0.05 0.00 -0.01 -0.04 3.22 3.22 1iycA17 ARG 13 HD3 0.04 -0.03 -0.00 -0.04 3.22 3.19 1iycA17 SER 14 H 0.04 -0.07 -0.53 -0.55 8.46 7.36 1iycA17 SER 14 HA 0.03 0.04 0.27 -0.75 4.49 4.08 1iycA17 SER 14 HB2 0.03 -0.07 -0.01 -0.04 3.95 3.87 1iycA17 SER 14 HB3 0.03 0.09 -0.01 -0.04 3.93 4.00 1iycA17 ARG 15 H 0.05 -0.04 -0.05 -0.55 8.46 7.87 1iycA17 ARG 15 HA 0.11 0.15 0.38 -0.75 4.34 4.23 1iycA17 ARG 15 HB2 0.07 -0.01 0.24 -0.04 1.90 2.16 1iycA17 ARG 15 HB3 0.05 0.27 0.07 -0.04 1.80 2.15 1iycA17 ARG 15 HG2 0.03 -0.06 -0.24 -0.04 1.67 1.36 1iycA17 ARG 15 HG3 0.04 0.00 -0.18 -0.04 1.67 1.49 1iycA17 ARG 15 HD2 0.02 0.01 -0.01 -0.04 3.22 3.20 1iycA17 ARG 15 HD3 0.02 -0.02 -0.03 -0.04 3.22 3.14 1iycA17 SER 16 H 0.06 0.11 0.04 -0.55 8.46 8.13 1iycA17 SER 16 HA 0.01 0.12 0.44 -0.75 4.49 4.31 1iycA17 SER 16 HB2 0.00 -0.04 0.17 -0.04 3.95 4.05 1iycA17 SER 16 HB3 -0.02 0.05 0.17 -0.04 3.93 4.10 1iycA17 ASN 17 H 0.09 0.29 0.17 -0.55 8.53 8.53 1iycA17 ASN 17 HA 0.02 0.06 0.49 -0.75 4.76 4.58 1iycA17 ASN 17 HB2 0.04 0.12 -0.21 -0.04 2.88 2.79 1iycA17 ASN 17 HB3 0.05 -0.08 -0.09 -0.04 2.79 2.63 1iycA17 ASN 17 HD21 0.01 1.05 0.59 -0.04 7.03 8.64 1iycA17 ASN 17 HD22 0.01 -0.11 0.06 -0.04 7.74 7.66 1iycA17 CYS 18 H 0.05 0.15 0.09 -0.55 8.50 8.23 1iycA17 CYS 18 HA 0.11 0.41 0.72 -0.75 4.58 5.07 1iycA17 CYS 18 HB2 0.06 0.16 -0.23 -0.04 2.97 2.92 1iycA17 CYS 18 HB3 0.13 -0.11 -0.27 -0.04 2.97 2.69 1iycA17 PRO 19 HA 0.04 0.07 0.34 -0.51 4.44 4.38 1iycA17 PRO 19 HB2 0.03 0.07 0.17 -0.04 2.28 2.52 1iycA17 PRO 19 HB3 0.05 0.05 0.18 -0.04 2.02 2.27 1iycA17 PRO 19 HG2 0.02 -0.05 0.15 -0.04 2.03 2.11 1iycA17 PRO 19 HG3 0.05 0.06 0.08 -0.04 2.03 2.18 1iycA17 PRO 19 HD2 0.05 -0.08 0.02 -0.04 3.68 3.63 1iycA17 PRO 19 HD3 0.08 0.43 0.24 -0.04 3.65 4.36 1iycA17 LYS 20 H 0.05 0.11 0.16 -0.55 8.42 8.18 1iycA17 LYS 20 HA 0.03 0.13 0.74 -0.75 4.32 4.46 1iycA17 LYS 20 HB2 0.04 0.04 0.02 -0.04 1.87 1.92 1iycA17 LYS 20 HB3 0.04 0.02 0.05 -0.04 1.79 1.85 1iycA17 LYS 20 HG2 0.08 -0.09 0.15 -0.04 1.46 1.57 1iycA17 LYS 20 HG3 0.09 0.06 -0.09 -0.04 1.46 1.48 1iycA17 LYS 20 HD2 0.07 0.03 -0.01 -0.04 1.69 1.73 1iycA17 LYS 20 HD3 0.05 0.01 0.00 -0.04 1.68 1.70 1iycA17 LYS 20 HE2 0.05 0.02 0.01 -0.04 2.99 3.03 1iycA17 LYS 20 HE3 0.06 -0.04 0.05 -0.04 2.99 3.03 1iycA17 GLY 21 H 0.02 0.16 0.13 -0.55 8.43 8.19 1iycA17 GLY 21 HA2 0.01 0.07 0.32 -0.51 4.01 3.90 1iycA17 GLY 21 HA3 0.02 -0.00 0.35 -0.51 4.01 3.87 1iycA17 LYS 22 H -0.00 0.03 -0.91 -0.55 8.42 6.99 1iycA17 LYS 22 HA -0.17 0.05 0.50 -0.75 4.32 3.94 1iycA17 LYS 22 HB2 0.01 -0.22 -0.21 -0.04 1.87 1.41 1iycA17 LYS 22 HB3 -0.05 -0.10 -0.06 -0.04 1.79 1.54 1iycA17 LYS 22 HG2 0.05 -0.14 -0.39 -0.04 1.46 0.95 1iycA17 LYS 22 HG3 0.02 0.17 -0.88 -0.04 1.46 0.73 1iycA17 LYS 22 HD2 0.04 0.17 -0.29 -0.04 1.69 1.56 1iycA17 LYS 22 HD3 0.02 -0.11 -0.36 -0.04 1.68 1.19 1iycA17 LYS 22 HE2 0.10 -0.08 -0.58 -0.04 2.99 2.39 1iycA17 LYS 22 HE3 0.11 0.01 -0.30 -0.04 2.99 2.78 1iycA17 VAL 23 H 0.01 0.04 -0.86 -0.55 8.24 6.87 1iycA17 VAL 23 HA 0.09 0.04 0.54 -0.75 4.13 4.04 1iycA17 VAL 23 HB 0.06 0.12 -0.05 -0.04 2.12 2.22 1iycA17 VAL 23 HG13 0.00 0.02 -0.12 -0.04 0.97 0.83 1iycA17 VAL 23 HG23 -0.06 0.05 -0.16 -0.04 0.95 0.74 1iycA17 TRP 24 H 0.28 0.10 0.07 -0.55 7.97 7.87 1iycA17 TRP 24 HA 0.06 0.15 0.85 -0.75 4.62 4.92 1iycA17 TRP 24 HB2 -0.00 -0.05 0.06 -0.04 3.23 3.20 1iycA17 TRP 24 HB3 -0.02 -0.01 0.09 -0.04 3.23 3.25 1iycA17 TRP 24 HD1 -0.08 -0.06 -0.24 -0.04 7.22 6.80 1iycA17 TRP 24 HE1 -0.18 -0.05 -0.19 -0.04 10.20 9.74 1iycA17 TRP 24 HE3 0.00 -0.02 -0.80 -0.04 7.59 6.73 1iycA17 TRP 24 HZ2 -0.26 0.14 -0.09 -0.04 7.44 7.19 1iycA17 TRP 24 HZ3 0.05 0.01 -0.26 -0.04 7.13 6.89 1iycA17 TRP 24 HH2 0.19 0.08 -0.09 -0.04 7.19 7.32 1iycA17 ASN 25 H -1.91 0.30 0.37 -0.55 8.53 6.75 1iycA17 ASN 25 HA -0.54 0.18 0.64 -0.75 4.76 4.28 1iycA17 ASN 25 HB2 -0.84 0.20 -0.16 -0.04 2.88 2.04 1iycA17 ASN 25 HB3 -1.50 -0.11 0.03 -0.04 2.79 1.17 1iycA17 ASN 25 HD21 -0.65 -0.03 0.01 -0.04 7.03 6.32 1iycA17 ASN 25 HD22 -0.25 0.06 0.04 -0.04 7.74 7.55 1iycA17 GLY 26 H -0.51 0.18 0.13 -0.55 8.43 7.68 1iycA17 GLY 26 HA2 -0.39 0.06 0.36 -0.51 4.01 3.53 1iycA17 GLY 26 HA3 -0.38 0.03 0.34 -0.51 4.01 3.49 1iycA17 PHE 27 H -0.95 -0.08 -0.67 -0.55 8.34 6.09 1iycA17 PHE 27 HA -0.29 0.14 0.55 -0.75 4.62 4.27 1iycA17 PHE 27 HB2 -0.22 -0.09 -0.11 -0.04 3.15 2.69 1iycA17 PHE 27 HB3 -0.08 -0.01 0.23 -0.04 3.06 3.17 1iycA17 PHE 27 HD2 0.13 -0.07 -0.00 -0.04 7.28 7.29 1iycA17 PHE 27 HE2 0.07 -0.04 0.03 -0.04 7.38 7.40 1iycA17 PHE 27 HZ 0.05 -0.04 0.04 -0.04 7.32 7.33 1iycA17 ASP 28 H -3.00 0.37 0.13 -0.55 8.40 5.35 1iycA17 ASP 28 HA 0.07 0.11 0.52 -0.75 4.63 4.57 1iycA17 ASP 28 HB2 -1.04 -0.13 -0.15 -0.04 2.71 1.34 1iycA17 ASP 28 HB3 0.19 0.02 -0.10 -0.04 2.70 2.77 1iycA17 CYS 29 H 0.39 0.25 0.10 -0.55 8.50 8.70 1iycA17 CYS 29 HA 0.50 0.07 0.78 -0.75 4.58 5.17 1iycA17 CYS 29 HB2 0.38 -0.01 0.09 -0.04 2.97 3.39 1iycA17 CYS 29 HB3 0.22 0.01 0.19 -0.04 2.97 3.35 1iycA17 LYS 30 H 0.33 0.60 -0.15 -0.55 8.42 8.65 1iycA17 LYS 30 HA 0.04 -0.02 0.59 -0.75 4.32 4.18 1iycA17 LYS 30 HB2 0.24 -0.07 -0.40 -0.04 1.87 1.59 1iycA17 LYS 30 HB3 -0.28 0.06 -0.07 -0.04 1.79 1.46 1iycA17 LYS 30 HG2 -0.04 -0.03 0.00 -0.04 1.46 1.36 1iycA17 LYS 30 HG3 0.01 -0.09 0.21 -0.04 1.46 1.54 1iycA17 LYS 30 HD2 0.07 -0.07 0.01 -0.04 1.69 1.66 1iycA17 LYS 30 HD3 0.11 0.32 0.16 -0.04 1.68 2.23 1iycA17 LYS 30 HE2 0.26 -0.12 -0.32 -0.04 2.99 2.77 1iycA17 LYS 30 HE3 0.15 -0.04 -0.11 -0.04 2.99 2.94 1iycA17 SER 31 H -0.18 0.11 0.15 -0.55 8.46 7.98 1iycA17 SER 31 HA -0.29 0.08 0.36 -0.75 4.49 3.88 1iycA17 SER 31 HB2 -2.40 -0.16 0.06 -0.04 3.95 1.42 1iycA17 SER 31 HB3 -0.77 0.27 0.15 -0.04 3.93 3.53 1iycA17 PRO 32 HA -0.11 0.40 0.35 -0.51 4.44 4.57 1iycA17 PRO 32 HB2 0.01 0.02 -0.02 -0.04 2.28 2.24 1iycA17 PRO 32 HB3 -0.03 -0.02 0.11 -0.04 2.02 2.04 1iycA17 PRO 32 HG2 -0.05 0.02 0.06 -0.04 2.03 2.03 1iycA17 PRO 32 HG3 -0.08 0.09 0.05 -0.04 2.03 2.05 1iycA17 PRO 32 HD2 -0.70 0.07 0.18 -0.04 3.68 3.18 1iycA17 PRO 32 HD3 -0.31 0.19 0.20 -0.04 3.65 3.68 1iycA17 PHE 33 H -0.79 -0.04 -0.74 -0.55 8.34 6.21 1iycA17 PHE 33 HA -0.07 0.08 0.37 -0.75 4.62 4.24 1iycA17 PHE 33 HB2 -0.10 -0.01 -0.12 -0.04 3.15 2.88 1iycA17 PHE 33 HB3 -0.06 0.01 0.04 -0.04 3.06 3.00 1iycA17 PHE 33 HD2 -0.04 0.02 -0.08 -0.04 7.28 7.14 1iycA17 PHE 33 HE2 -0.01 0.01 -0.00 -0.04 7.38 7.33 1iycA17 PHE 33 HZ -0.01 0.03 -0.00 -0.04 7.32 7.30 1iycA17 ALA 34 H -0.30 0.27 -0.51 -0.55 8.40 7.32 1iycA17 ALA 34 HA -0.24 0.12 0.52 -0.75 4.34 3.98 1iycA17 ALA 34 HB3 -1.06 0.01 0.02 -0.04 1.41 0.34 1iycA17 PHE 35 H -1.07 0.05 0.03 -0.55 8.34 6.80 1iycA17 PHE 35 HA -0.04 -0.01 0.31 -0.75 4.62 4.14 1iycA17 PHE 35 HB2 -0.09 0.02 0.06 -0.04 3.15 3.10 1iycA17 PHE 35 HB3 -0.08 -0.03 0.08 -0.04 3.06 2.98 1iycA17 PHE 35 HD2 -0.10 0.05 -0.01 -0.04 7.28 7.18 1iycA17 PHE 35 HE2 -0.09 0.22 0.02 -0.04 7.38 7.48 1iycA17 PHE 35 HZ -0.08 -0.12 -0.32 -0.04 7.32 6.76 1iycA17 SER 36 H 0.30 0.16 -0.19 -0.55 8.46 8.19 1iycA17 SER 36 HA 0.03 0.29 0.71 -0.75 4.49 4.77 1iycA17 SER 36 HB2 0.03 0.00 0.06 -0.04 3.95 4.00 1iycA17 SER 36 HB3 0.05 -0.02 -0.15 -0.04 3.93 3.77