============================================================================= 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 4.694 -4.514 -2.453 -99.200 -91.000 TRP6 24 1.020 3.282 -5.696 -0.997 -99.200 -91.000 PHE 27 1.000 4.451 -11.573 1.016 -99.200 -91.000 PHE 33 1.000 8.216 8.557 4.969 -99.200 -91.000 PHE 35 1.000 7.428 -1.226 3.621 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1iycA14 GLU 1 HA 0.02 -0.11 0.22 -0.75 4.29 3.67 1iycA14 GLU 1 HB2 -0.04 -0.00 0.00 -0.04 2.09 2.00 1iycA14 GLU 1 HB3 0.03 0.00 0.05 -0.04 1.99 2.03 1iycA14 GLU 1 HG2 0.09 -0.02 0.05 -0.04 2.34 2.42 1iycA14 GLU 1 HG3 0.17 0.02 0.03 -0.04 2.34 2.53 1iycA14 LEU 2 H -0.00 0.03 0.09 -0.55 8.37 7.94 1iycA14 LEU 2 HA -0.04 0.11 0.39 -0.75 4.35 4.06 1iycA14 LEU 2 HB2 -0.00 -0.04 0.13 -0.04 1.64 1.68 1iycA14 LEU 2 HB3 -0.02 -0.00 -0.10 -0.04 1.64 1.47 1iycA14 LEU 2 HG -0.02 0.03 0.05 -0.04 1.64 1.67 1iycA14 LEU 2 HD13 -0.01 -0.01 -0.02 -0.04 0.93 0.85 1iycA14 LEU 2 HD23 -0.00 -0.01 -0.00 -0.04 0.89 0.84 1iycA14 PRO 3 HA -0.15 0.14 0.38 -0.51 4.44 4.30 1iycA14 PRO 3 HB2 -0.07 -0.03 0.20 -0.04 2.28 2.35 1iycA14 PRO 3 HB3 -0.09 0.05 0.08 -0.04 2.02 2.01 1iycA14 PRO 3 HG2 -0.05 0.00 0.08 -0.04 2.03 2.03 1iycA14 PRO 3 HG3 -0.06 0.08 0.07 -0.04 2.03 2.08 1iycA14 PRO 3 HD2 -0.04 0.06 0.10 -0.04 3.68 3.76 1iycA14 PRO 3 HD3 -0.04 0.12 0.21 -0.04 3.65 3.90 1iycA14 LYS 4 H -0.14 0.54 0.06 -0.55 8.42 8.33 1iycA14 LYS 4 HA -0.03 -0.01 0.26 -0.75 4.32 3.79 1iycA14 LYS 4 HB2 -0.11 0.06 0.05 -0.04 1.87 1.83 1iycA14 LYS 4 HB3 0.03 -0.07 -0.17 -0.04 1.79 1.54 1iycA14 LYS 4 HG2 0.08 -0.19 -0.32 -0.04 1.46 0.99 1iycA14 LYS 4 HG3 0.01 0.22 -0.47 -0.04 1.46 1.18 1iycA14 LYS 4 HD2 0.03 -0.05 0.07 -0.04 1.69 1.69 1iycA14 LYS 4 HD3 -0.06 0.43 -0.02 -0.04 1.68 1.99 1iycA14 LYS 4 HE2 0.20 -0.12 -0.12 -0.04 2.99 2.90 1iycA14 LYS 4 HE3 0.11 0.09 -0.01 -0.04 2.99 3.14 1iycA14 LEU 5 H -0.02 0.12 0.21 -0.55 8.37 8.12 1iycA14 LEU 5 HA -0.01 0.09 0.51 -0.75 4.35 4.19 1iycA14 LEU 5 HB2 -0.03 -0.05 0.17 -0.04 1.64 1.69 1iycA14 LEU 5 HB3 -0.07 0.08 -0.11 -0.04 1.64 1.50 1iycA14 LEU 5 HG -0.05 0.30 -0.02 -0.04 1.64 1.82 1iycA14 LEU 5 HD13 -0.03 -0.03 0.01 -0.04 0.93 0.84 1iycA14 LEU 5 HD23 -0.08 -0.02 -0.14 -0.04 0.89 0.61 1iycA14 PRO 6 HA 0.00 0.17 0.73 -0.51 4.44 4.83 1iycA14 PRO 6 HB2 0.01 -0.10 0.08 -0.04 2.28 2.23 1iycA14 PRO 6 HB3 0.00 0.09 0.08 -0.04 2.02 2.15 1iycA14 PRO 6 HG2 0.02 0.05 0.13 -0.04 2.03 2.19 1iycA14 PRO 6 HG3 0.01 0.12 0.17 -0.04 2.03 2.29 1iycA14 PRO 6 HD2 0.03 0.18 0.27 -0.04 3.68 4.11 1iycA14 PRO 6 HD3 0.01 -0.01 0.17 -0.04 3.65 3.78 1iycA14 ASP 7 H 0.01 0.09 0.03 -0.55 8.40 7.98 1iycA14 ASP 7 HA 0.02 0.02 0.31 -0.75 4.63 4.23 1iycA14 ASP 7 HB2 0.02 -0.21 0.18 -0.04 2.71 2.66 1iycA14 ASP 7 HB3 0.02 0.48 0.21 -0.04 2.70 3.37 1iycA14 ASP 8 H 0.01 -0.00 0.10 -0.55 8.40 7.97 1iycA14 ASP 8 HA 0.01 0.26 0.70 -0.75 4.63 4.84 1iycA14 ASP 8 HB2 0.01 0.11 -0.09 -0.04 2.71 2.70 1iycA14 ASP 8 HB3 0.01 -0.06 0.06 -0.04 2.70 2.68 1iycA14 LYS 9 H 0.02 0.11 0.03 -0.55 8.42 8.03 1iycA14 LYS 9 HA 0.02 0.01 0.31 -0.75 4.32 3.90 1iycA14 LYS 9 HB2 0.01 0.20 -0.02 -0.04 1.87 2.02 1iycA14 LYS 9 HB3 0.01 0.03 0.17 -0.04 1.79 1.96 1iycA14 LYS 9 HG2 0.02 -0.12 -0.06 -0.04 1.46 1.26 1iycA14 LYS 9 HG3 0.01 0.07 -0.20 -0.04 1.46 1.31 1iycA14 LYS 9 HD2 0.02 0.03 0.02 -0.04 1.69 1.72 1iycA14 LYS 9 HD3 0.02 -0.03 0.00 -0.04 1.68 1.63 1iycA14 LYS 9 HE2 0.02 0.01 -0.01 -0.04 2.99 2.97 1iycA14 LYS 9 HE3 0.02 -0.00 -0.03 -0.04 2.99 2.93 1iycA14 VAL 10 H 0.01 -0.33 -0.65 -0.55 8.24 6.73 1iycA14 VAL 10 HA 0.01 0.26 0.87 -0.75 4.13 4.52 1iycA14 VAL 10 HB 0.01 -0.12 -0.06 -0.04 2.12 1.91 1iycA14 VAL 10 HG13 0.01 -0.00 0.04 -0.04 0.97 0.98 1iycA14 VAL 10 HG23 0.01 0.08 -0.09 -0.04 0.95 0.91 1iycA14 LEU 11 H 0.02 -0.31 -0.05 -0.55 8.37 7.49 1iycA14 LEU 11 HA 0.02 0.09 0.26 -0.75 4.35 3.96 1iycA14 LEU 11 HB2 0.03 0.03 -0.08 -0.04 1.64 1.57 1iycA14 LEU 11 HB3 0.02 0.03 -0.01 -0.04 1.64 1.63 1iycA14 LEU 11 HG 0.03 0.12 -0.38 -0.04 1.64 1.37 1iycA14 LEU 11 HD13 0.02 -0.05 -0.02 -0.04 0.93 0.84 1iycA14 LEU 11 HD23 0.02 -0.01 -0.36 -0.04 0.89 0.51 1iycA14 ILE 12 H 0.03 0.15 0.06 -0.55 8.25 7.94 1iycA14 ILE 12 HA 0.02 0.24 0.80 -0.75 4.18 4.48 1iycA14 ILE 12 HB 0.03 -0.18 -0.10 -0.04 1.89 1.59 1iycA14 ILE 12 HG12 0.02 0.11 -0.11 -0.04 1.49 1.46 1iycA14 ILE 12 HG13 0.02 -0.13 -0.01 -0.04 1.21 1.06 1iycA14 ILE 12 HG23 0.02 0.06 0.02 -0.04 0.93 0.99 1iycA14 ILE 12 HD13 0.03 0.03 -0.18 -0.04 0.88 0.71 1iycA14 ARG 13 H 0.02 0.16 0.12 -0.55 8.46 8.21 1iycA14 ARG 13 HA 0.03 0.26 0.71 -0.75 4.34 4.59 1iycA14 ARG 13 HB2 0.02 -0.04 0.08 -0.04 1.90 1.91 1iycA14 ARG 13 HB3 0.02 0.08 -0.04 -0.04 1.80 1.82 1iycA14 ARG 13 HG2 0.02 0.07 0.05 -0.04 1.67 1.76 1iycA14 ARG 13 HG3 0.02 -0.04 -0.08 -0.04 1.67 1.52 1iycA14 ARG 13 HD2 0.01 0.02 -0.01 -0.04 3.22 3.20 1iycA14 ARG 13 HD3 0.00 0.02 -0.00 -0.04 3.22 3.20 1iycA14 SER 14 H 0.03 -0.08 -0.03 -0.55 8.46 7.83 1iycA14 SER 14 HA 0.03 0.07 0.32 -0.75 4.49 4.15 1iycA14 SER 14 HB2 0.03 -0.07 0.02 -0.04 3.95 3.89 1iycA14 SER 14 HB3 0.03 0.08 0.01 -0.04 3.93 4.01 1iycA14 ARG 15 H 0.05 -0.08 -0.09 -0.55 8.46 7.78 1iycA14 ARG 15 HA 0.08 0.17 0.36 -0.75 4.34 4.20 1iycA14 ARG 15 HB2 0.08 0.02 0.24 -0.04 1.90 2.21 1iycA14 ARG 15 HB3 0.05 0.25 -0.06 -0.04 1.80 2.01 1iycA14 ARG 15 HG2 0.05 -0.11 -0.19 -0.04 1.67 1.37 1iycA14 ARG 15 HG3 0.07 0.01 0.03 -0.04 1.67 1.74 1iycA14 ARG 15 HD2 0.05 0.04 0.01 -0.04 3.22 3.28 1iycA14 ARG 15 HD3 0.04 -0.00 -0.09 -0.04 3.22 3.12 1iycA14 SER 16 H 0.06 0.03 -0.05 -0.55 8.46 7.97 1iycA14 SER 16 HA 0.08 0.17 0.44 -0.75 4.49 4.42 1iycA14 SER 16 HB2 0.03 -0.04 0.10 -0.04 3.95 4.00 1iycA14 SER 16 HB3 0.03 0.01 0.15 -0.04 3.93 4.08 1iycA14 ASN 17 H 0.09 0.29 0.09 -0.55 8.53 8.46 1iycA14 ASN 17 HA 0.04 0.03 0.55 -0.75 4.76 4.63 1iycA14 ASN 17 HB2 0.04 -0.13 -0.29 -0.04 2.88 2.45 1iycA14 ASN 17 HB3 0.04 0.12 0.04 -0.04 2.79 2.95 1iycA14 ASN 17 HD21 0.02 1.05 0.53 -0.04 7.03 8.59 1iycA14 ASN 17 HD22 0.01 -0.06 0.09 -0.04 7.74 7.75 1iycA14 CYS 18 H 0.05 0.11 0.13 -0.55 8.50 8.25 1iycA14 CYS 18 HA 0.09 0.47 0.90 -0.75 4.58 5.29 1iycA14 CYS 18 HB2 0.06 0.19 -0.09 -0.04 2.97 3.09 1iycA14 CYS 18 HB3 0.13 -0.12 -0.25 -0.04 2.97 2.69 1iycA14 PRO 19 HA 0.03 -0.03 0.29 -0.51 4.44 4.21 1iycA14 PRO 19 HB2 0.03 0.12 0.07 -0.04 2.28 2.46 1iycA14 PRO 19 HB3 0.03 0.00 0.13 -0.04 2.02 2.15 1iycA14 PRO 19 HG2 0.02 -0.06 0.14 -0.04 2.03 2.08 1iycA14 PRO 19 HG3 0.03 0.09 0.06 -0.04 2.03 2.16 1iycA14 PRO 19 HD2 0.05 -0.08 0.09 -0.04 3.68 3.70 1iycA14 PRO 19 HD3 0.06 0.49 0.33 -0.04 3.65 4.49 1iycA14 LYS 20 H 0.03 0.10 0.13 -0.55 8.42 8.13 1iycA14 LYS 20 HA 0.02 0.12 0.61 -0.75 4.32 4.32 1iycA14 LYS 20 HB2 0.03 0.08 0.02 -0.04 1.87 1.96 1iycA14 LYS 20 HB3 0.03 -0.11 0.06 -0.04 1.79 1.73 1iycA14 LYS 20 HG2 0.04 -0.07 0.11 -0.04 1.46 1.50 1iycA14 LYS 20 HG3 0.05 0.06 -0.04 -0.04 1.46 1.49 1iycA14 LYS 20 HD2 0.03 0.03 -0.03 -0.04 1.69 1.68 1iycA14 LYS 20 HD3 0.03 -0.01 0.00 -0.04 1.68 1.67 1iycA14 LYS 20 HE2 0.07 -0.01 -0.04 -0.04 2.99 2.98 1iycA14 LYS 20 HE3 0.05 0.03 -0.05 -0.04 2.99 2.99 1iycA14 GLY 21 H 0.02 0.16 0.16 -0.55 8.43 8.22 1iycA14 GLY 21 HA2 0.01 0.07 0.33 -0.51 4.01 3.91 1iycA14 GLY 21 HA3 0.02 -0.01 0.34 -0.51 4.01 3.86 1iycA14 LYS 22 H 0.02 0.05 -0.96 -0.55 8.42 6.97 1iycA14 LYS 22 HA -0.07 0.04 0.39 -0.75 4.32 3.93 1iycA14 LYS 22 HB2 0.02 -0.26 -0.12 -0.04 1.87 1.46 1iycA14 LYS 22 HB3 0.02 -0.01 -0.40 -0.04 1.79 1.36 1iycA14 LYS 22 HG2 0.11 -0.10 -0.44 -0.04 1.46 0.99 1iycA14 LYS 22 HG3 0.07 -0.07 -0.31 -0.04 1.46 1.11 1iycA14 LYS 22 HD2 0.05 0.21 -0.26 -0.04 1.69 1.65 1iycA14 LYS 22 HD3 0.03 -0.16 -0.35 -0.04 1.68 1.16 1iycA14 LYS 22 HE2 0.05 0.03 -0.25 -0.04 2.99 2.78 1iycA14 LYS 22 HE3 0.06 0.02 -1.01 -0.04 2.99 2.03 1iycA14 VAL 23 H 0.08 0.11 -0.69 -0.55 8.24 7.19 1iycA14 VAL 23 HA 0.08 0.01 0.49 -0.75 4.13 3.95 1iycA14 VAL 23 HB 0.02 0.13 -0.08 -0.04 2.12 2.16 1iycA14 VAL 23 HG13 0.01 -0.00 0.00 -0.04 0.97 0.94 1iycA14 VAL 23 HG23 -0.01 0.04 -0.20 -0.04 0.95 0.75 1iycA14 TRP 24 H 0.23 0.08 0.10 -0.55 7.97 7.83 1iycA14 TRP 24 HA -0.00 0.15 0.83 -0.75 4.62 4.85 1iycA14 TRP 24 HB2 -0.04 -0.01 0.08 -0.04 3.23 3.22 1iycA14 TRP 24 HB3 -0.07 -0.03 0.11 -0.04 3.23 3.20 1iycA14 TRP 24 HD1 -0.12 -0.01 -0.20 -0.04 7.22 6.84 1iycA14 TRP 24 HE1 -0.17 0.03 -0.15 -0.04 10.20 9.88 1iycA14 TRP 24 HE3 0.01 -0.02 -0.94 -0.04 7.59 6.59 1iycA14 TRP 24 HZ2 -0.45 0.28 -0.33 -0.04 7.44 6.91 1iycA14 TRP 24 HZ3 0.02 0.04 -0.36 -0.04 7.13 6.79 1iycA14 TRP 24 HH2 -0.17 0.11 -0.18 -0.04 7.19 6.92 1iycA14 ASN 25 H -1.81 0.49 0.30 -0.55 8.53 6.97 1iycA14 ASN 25 HA -0.71 0.05 0.60 -0.75 4.76 3.95 1iycA14 ASN 25 HB2 -1.42 0.24 -0.18 -0.04 2.88 1.49 1iycA14 ASN 25 HB3 -2.80 -0.01 0.11 -0.04 2.79 0.05 1iycA14 ASN 25 HD21 -0.69 -0.03 0.00 -0.04 7.03 6.28 1iycA14 ASN 25 HD22 -0.26 -0.02 -0.05 -0.04 7.74 7.38 1iycA14 GLY 26 H -0.46 0.18 0.07 -0.55 8.43 7.69 1iycA14 GLY 26 HA2 -0.07 0.03 0.42 -0.51 4.01 3.88 1iycA14 GLY 26 HA3 -0.20 0.08 0.35 -0.51 4.01 3.73 1iycA14 PHE 27 H -0.78 1.21 0.59 -0.55 8.34 8.80 1iycA14 PHE 27 HA 0.04 0.10 0.52 -0.75 4.62 4.51 1iycA14 PHE 27 HB2 -0.12 -0.05 -0.09 -0.04 3.15 2.85 1iycA14 PHE 27 HB3 -0.03 -0.01 0.25 -0.04 3.06 3.23 1iycA14 PHE 27 HD2 0.10 -0.05 -0.04 -0.04 7.28 7.24 1iycA14 PHE 27 HE2 0.09 -0.03 0.04 -0.04 7.38 7.43 1iycA14 PHE 27 HZ 0.07 -0.03 0.03 -0.04 7.32 7.35 1iycA14 ASP 28 H -2.81 0.07 0.01 -0.55 8.40 5.12 1iycA14 ASP 28 HA 0.14 0.10 0.53 -0.75 4.63 4.65 1iycA14 ASP 28 HB2 0.20 0.05 0.01 -0.04 2.71 2.92 1iycA14 ASP 28 HB3 0.31 0.01 -0.01 -0.04 2.70 2.96 1iycA14 CYS 29 H 0.35 0.22 0.03 -0.55 8.50 8.55 1iycA14 CYS 29 HA 0.47 0.09 0.80 -0.75 4.58 5.19 1iycA14 CYS 29 HB2 0.38 -0.04 -0.08 -0.04 2.97 3.19 1iycA14 CYS 29 HB3 0.21 0.04 -0.18 -0.04 2.97 3.00 1iycA14 LYS 30 H 0.40 0.63 -0.11 -0.55 8.42 8.78 1iycA14 LYS 30 HA 0.07 -0.01 0.58 -0.75 4.32 4.20 1iycA14 LYS 30 HB2 -0.04 -0.05 -0.41 -0.04 1.87 1.34 1iycA14 LYS 30 HB3 -0.29 0.11 -0.07 -0.04 1.79 1.49 1iycA14 LYS 30 HG2 -0.11 -0.03 0.04 -0.04 1.46 1.32 1iycA14 LYS 30 HG3 -0.02 -0.16 0.23 -0.04 1.46 1.46 1iycA14 LYS 30 HD2 0.00 -0.09 0.08 -0.04 1.69 1.64 1iycA14 LYS 30 HD3 0.05 0.29 0.34 -0.04 1.68 2.32 1iycA14 LYS 30 HE2 0.12 -0.09 -0.24 -0.04 2.99 2.73 1iycA14 LYS 30 HE3 -0.06 -0.01 -0.10 -0.04 2.99 2.78 1iycA14 SER 31 H -0.06 0.09 0.14 -0.55 8.46 8.08 1iycA14 SER 31 HA -0.19 0.09 0.36 -0.75 4.49 4.00 1iycA14 SER 31 HB2 -0.19 -0.03 0.14 -0.04 3.95 3.82 1iycA14 SER 31 HB3 -1.16 -0.20 0.04 -0.04 3.93 2.57 1iycA14 PRO 32 HA 0.07 0.22 0.38 -0.51 4.44 4.61 1iycA14 PRO 32 HB2 -0.04 0.01 -0.06 -0.04 2.28 2.15 1iycA14 PRO 32 HB3 -0.01 0.07 0.07 -0.04 2.02 2.10 1iycA14 PRO 32 HG2 -0.15 0.03 0.05 -0.04 2.03 1.92 1iycA14 PRO 32 HG3 -0.10 0.09 0.03 -0.04 2.03 2.01 1iycA14 PRO 32 HD2 -1.31 0.04 0.18 -0.04 3.68 2.55 1iycA14 PRO 32 HD3 -0.37 0.20 0.21 -0.04 3.65 3.65 1iycA14 PHE 33 H -0.96 0.06 -0.37 -0.55 8.34 6.52 1iycA14 PHE 33 HA -0.01 0.15 0.39 -0.75 4.62 4.40 1iycA14 PHE 33 HB2 -0.04 0.01 -0.11 -0.04 3.15 2.97 1iycA14 PHE 33 HB3 -0.02 0.02 0.07 -0.04 3.06 3.08 1iycA14 PHE 33 HD2 -0.01 0.03 -0.07 -0.04 7.28 7.20 1iycA14 PHE 33 HE2 0.01 0.02 -0.01 -0.04 7.38 7.36 1iycA14 PHE 33 HZ 0.01 0.03 0.01 -0.04 7.32 7.33 1iycA14 ALA 34 H -0.19 0.30 -0.69 -0.55 8.40 7.27 1iycA14 ALA 34 HA -0.19 0.14 0.75 -0.75 4.34 4.29 1iycA14 ALA 34 HB3 -0.45 -0.02 0.02 -0.04 1.41 0.92 1iycA14 PHE 35 H -0.03 0.26 -0.57 -0.55 8.34 7.45 1iycA14 PHE 35 HA -0.05 0.04 0.38 -0.75 4.62 4.24 1iycA14 PHE 35 HB2 -0.07 0.06 -0.09 -0.04 3.15 3.02 1iycA14 PHE 35 HB3 -0.08 -0.09 0.16 -0.04 3.06 3.02 1iycA14 PHE 35 HD2 -0.11 -0.06 -0.03 -0.04 7.28 7.05 1iycA14 PHE 35 HE2 -0.13 0.06 0.06 -0.04 7.38 7.33 1iycA14 PHE 35 HZ -0.17 -0.29 -0.30 -0.04 7.32 6.52 1iycA14 SER 36 H 0.04 0.07 -0.06 -0.55 8.46 7.96 1iycA14 SER 36 HA 0.04 0.04 0.19 -0.75 4.49 4.00 1iycA14 SER 36 HB2 0.03 -0.03 -0.07 -0.04 3.95 3.85 1iycA14 SER 36 HB3 0.05 0.18 -0.25 -0.04 3.93 3.87