============================================================================= 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 4.636 -4.651 -2.625 -99.200 -91.000 TRP6 24 1.020 3.191 -5.769 -1.146 -99.200 -91.000 PHE 27 1.000 6.416 -11.166 1.198 -99.200 -91.000 PHE 33 1.000 9.229 8.741 3.487 -99.200 -91.000 PHE 35 1.000 7.040 -1.123 3.876 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1iycA19 GLU 1 HA -0.03 -0.11 0.23 -0.75 4.29 3.62 1iycA19 GLU 1 HB2 -0.02 -0.02 0.05 -0.04 2.09 2.06 1iycA19 GLU 1 HB3 -0.03 -0.02 0.08 -0.04 1.99 1.98 1iycA19 GLU 1 HG2 -0.06 -0.01 -0.09 -0.04 2.34 2.14 1iycA19 GLU 1 HG3 -0.08 0.06 -0.45 -0.04 2.34 1.83 1iycA19 LEU 2 H -0.05 0.08 0.09 -0.55 8.37 7.94 1iycA19 LEU 2 HA -0.08 0.25 0.88 -0.75 4.35 4.64 1iycA19 LEU 2 HB2 -0.05 -0.07 -0.02 -0.04 1.64 1.47 1iycA19 LEU 2 HB3 -0.06 0.05 0.01 -0.04 1.64 1.60 1iycA19 LEU 2 HG -0.04 -0.02 -0.16 -0.04 1.64 1.39 1iycA19 LEU 2 HD13 -0.03 -0.01 -0.03 -0.04 0.93 0.82 1iycA19 LEU 2 HD23 -0.04 0.02 -0.05 -0.04 0.89 0.77 1iycA19 PRO 3 HA -0.31 0.01 0.34 -0.51 4.44 3.98 1iycA19 PRO 3 HB2 -0.17 0.05 0.06 -0.04 2.28 2.18 1iycA19 PRO 3 HB3 -0.29 0.03 0.08 -0.04 2.02 1.80 1iycA19 PRO 3 HG2 -0.10 0.00 0.10 -0.04 2.03 1.99 1iycA19 PRO 3 HG3 -0.13 0.04 0.08 -0.04 2.03 1.98 1iycA19 PRO 3 HD2 -0.09 0.06 0.20 -0.04 3.68 3.81 1iycA19 PRO 3 HD3 -0.14 0.19 0.17 -0.04 3.65 3.83 1iycA19 LYS 4 H -0.16 0.12 0.25 -0.55 8.42 8.08 1iycA19 LYS 4 HA -0.05 0.01 0.38 -0.75 4.32 3.91 1iycA19 LYS 4 HB2 -0.00 -0.10 0.08 -0.04 1.87 1.81 1iycA19 LYS 4 HB3 -0.03 0.14 0.10 -0.04 1.79 1.96 1iycA19 LYS 4 HG2 -0.04 0.00 -0.06 -0.04 1.46 1.33 1iycA19 LYS 4 HG3 0.05 -0.20 -0.34 -0.04 1.46 0.93 1iycA19 LYS 4 HD2 0.08 -0.13 -0.19 -0.04 1.69 1.41 1iycA19 LYS 4 HD3 -0.01 0.13 -0.09 -0.04 1.68 1.67 1iycA19 LYS 4 HE2 -0.21 0.14 0.05 -0.04 2.99 2.93 1iycA19 LYS 4 HE3 -0.33 -0.05 -0.02 -0.04 2.99 2.54 1iycA19 LEU 5 H -0.01 0.05 0.17 -0.55 8.37 8.03 1iycA19 LEU 5 HA 0.02 0.16 0.68 -0.75 4.35 4.46 1iycA19 LEU 5 HB2 0.00 -0.06 0.20 -0.04 1.64 1.74 1iycA19 LEU 5 HB3 -0.01 0.05 0.05 -0.04 1.64 1.70 1iycA19 LEU 5 HG -0.04 0.19 -0.23 -0.04 1.64 1.52 1iycA19 LEU 5 HD13 -0.01 -0.03 -0.03 -0.04 0.93 0.81 1iycA19 LEU 5 HD23 -0.03 -0.01 -0.04 -0.04 0.89 0.77 1iycA19 PRO 6 HA 0.01 0.06 0.52 -0.51 4.44 4.52 1iycA19 PRO 6 HB2 0.02 -0.18 0.16 -0.04 2.28 2.24 1iycA19 PRO 6 HB3 0.01 0.04 0.19 -0.04 2.02 2.23 1iycA19 PRO 6 HG2 0.03 0.12 0.13 -0.04 2.03 2.28 1iycA19 PRO 6 HG3 0.02 0.11 0.20 -0.04 2.03 2.32 1iycA19 PRO 6 HD2 0.03 0.06 0.01 -0.04 3.68 3.73 1iycA19 PRO 6 HD3 0.01 -0.01 0.26 -0.04 3.65 3.86 1iycA19 ASP 7 H 0.02 -0.20 0.17 -0.55 8.40 7.84 1iycA19 ASP 7 HA 0.03 0.28 0.15 -0.75 4.63 4.34 1iycA19 ASP 7 HB2 0.03 -0.23 0.09 -0.04 2.71 2.56 1iycA19 ASP 7 HB3 0.03 0.37 -0.15 -0.04 2.70 2.91 1iycA19 ASP 8 H 0.02 0.14 0.10 -0.55 8.40 8.11 1iycA19 ASP 8 HA 0.01 0.27 0.85 -0.75 4.63 5.01 1iycA19 ASP 8 HB2 0.01 0.06 0.19 -0.04 2.71 2.93 1iycA19 ASP 8 HB3 0.01 0.01 -0.05 -0.04 2.70 2.64 1iycA19 LYS 9 H 0.01 -0.08 -0.15 -0.55 8.42 7.64 1iycA19 LYS 9 HA 0.01 0.30 0.93 -0.75 4.32 4.81 1iycA19 LYS 9 HB2 0.01 0.04 0.04 -0.04 1.87 1.91 1iycA19 LYS 9 HB3 0.01 0.13 0.06 -0.04 1.79 1.95 1iycA19 LYS 9 HG2 0.01 -0.10 -0.14 -0.04 1.46 1.19 1iycA19 LYS 9 HG3 0.01 -0.23 0.18 -0.04 1.46 1.37 1iycA19 LYS 9 HD2 0.01 0.03 0.04 -0.04 1.69 1.73 1iycA19 LYS 9 HD3 0.01 0.06 0.03 -0.04 1.68 1.73 1iycA19 LYS 9 HE2 0.01 0.05 -0.04 -0.04 2.99 2.97 1iycA19 LYS 9 HE3 0.01 0.04 -0.02 -0.04 2.99 2.98 1iycA19 VAL 10 H 0.01 -0.20 0.15 -0.55 8.24 7.65 1iycA19 VAL 10 HA 0.01 0.29 0.82 -0.75 4.13 4.50 1iycA19 VAL 10 HB 0.01 -0.09 0.02 -0.04 2.12 2.02 1iycA19 VAL 10 HG13 0.01 0.01 -0.12 -0.04 0.97 0.83 1iycA19 VAL 10 HG23 0.01 0.04 -0.27 -0.04 0.95 0.69 1iycA19 LEU 11 H 0.02 -0.21 0.08 -0.55 8.37 7.71 1iycA19 LEU 11 HA 0.03 0.01 0.17 -0.75 4.35 3.80 1iycA19 LEU 11 HB2 0.02 0.03 -0.16 -0.04 1.64 1.50 1iycA19 LEU 11 HB3 0.02 -0.02 -0.15 -0.04 1.64 1.45 1iycA19 LEU 11 HG 0.02 0.26 -0.69 -0.04 1.64 1.18 1iycA19 LEU 11 HD13 0.02 -0.01 -0.01 -0.04 0.93 0.88 1iycA19 LEU 11 HD23 0.02 -0.02 -0.24 -0.04 0.89 0.61 1iycA19 ILE 12 H 0.03 0.06 -0.05 -0.55 8.25 7.75 1iycA19 ILE 12 HA 0.02 0.26 0.91 -0.75 4.18 4.62 1iycA19 ILE 12 HB 0.03 -0.14 -0.13 -0.04 1.89 1.61 1iycA19 ILE 12 HG12 0.02 0.08 -0.14 -0.04 1.49 1.41 1iycA19 ILE 12 HG13 0.02 -0.16 -0.10 -0.04 1.21 0.94 1iycA19 ILE 12 HG23 0.02 0.04 0.01 -0.04 0.93 0.96 1iycA19 ILE 12 HD13 0.02 -0.00 -0.10 -0.04 0.88 0.76 1iycA19 ARG 13 H 0.03 0.21 0.14 -0.55 8.46 8.28 1iycA19 ARG 13 HA 0.05 0.21 0.50 -0.75 4.34 4.33 1iycA19 ARG 13 HB2 0.02 -0.03 0.13 -0.04 1.90 1.98 1iycA19 ARG 13 HB3 0.03 0.07 -0.02 -0.04 1.80 1.84 1iycA19 ARG 13 HG2 0.02 0.02 0.04 -0.04 1.67 1.71 1iycA19 ARG 13 HG3 0.03 0.05 0.03 -0.04 1.67 1.74 1iycA19 ARG 13 HD2 0.01 0.01 -0.00 -0.04 3.22 3.19 1iycA19 ARG 13 HD3 0.02 -0.01 -0.02 -0.04 3.22 3.16 1iycA19 SER 14 H 0.03 -0.07 -0.28 -0.55 8.46 7.60 1iycA19 SER 14 HA 0.03 0.05 0.29 -0.75 4.49 4.11 1iycA19 SER 14 HB2 0.04 -0.12 -0.04 -0.04 3.95 3.79 1iycA19 SER 14 HB3 0.03 0.10 -0.01 -0.04 3.93 4.01 1iycA19 ARG 15 H 0.06 -0.08 -0.07 -0.55 8.46 7.81 1iycA19 ARG 15 HA 0.10 0.16 0.36 -0.75 4.34 4.21 1iycA19 ARG 15 HB2 0.08 -0.01 0.24 -0.04 1.90 2.17 1iycA19 ARG 15 HB3 0.07 0.20 0.29 -0.04 1.80 2.33 1iycA19 ARG 15 HG2 0.04 0.07 -0.33 -0.04 1.67 1.41 1iycA19 ARG 15 HG3 0.05 -0.12 -0.28 -0.04 1.67 1.27 1iycA19 ARG 15 HD2 0.05 0.01 -0.00 -0.04 3.22 3.24 1iycA19 ARG 15 HD3 0.04 0.02 -0.01 -0.04 3.22 3.23 1iycA19 SER 16 H 0.08 0.06 0.02 -0.55 8.46 8.08 1iycA19 SER 16 HA 0.07 0.11 0.38 -0.75 4.49 4.30 1iycA19 SER 16 HB2 0.02 -0.06 0.17 -0.04 3.95 4.05 1iycA19 SER 16 HB3 0.01 0.06 0.21 -0.04 3.93 4.17 1iycA19 ASN 17 H 0.11 0.25 0.12 -0.55 8.53 8.46 1iycA19 ASN 17 HA 0.05 0.03 0.65 -0.75 4.76 4.74 1iycA19 ASN 17 HB2 0.04 -0.07 -0.17 -0.04 2.88 2.64 1iycA19 ASN 17 HB3 0.05 0.05 0.02 -0.04 2.79 2.86 1iycA19 ASN 17 HD21 0.02 0.78 0.38 -0.04 7.03 8.16 1iycA19 ASN 17 HD22 0.01 -0.07 0.11 -0.04 7.74 7.75 1iycA19 CYS 18 H 0.06 0.08 0.06 -0.55 8.50 8.14 1iycA19 CYS 18 HA 0.11 0.50 0.80 -0.75 4.58 5.23 1iycA19 CYS 18 HB2 0.07 0.24 -0.12 -0.04 2.97 3.13 1iycA19 CYS 18 HB3 0.13 -0.12 -0.27 -0.04 2.97 2.67 1iycA19 PRO 19 HA 0.03 0.01 0.27 -0.51 4.44 4.25 1iycA19 PRO 19 HB2 0.02 -0.01 0.16 -0.04 2.28 2.41 1iycA19 PRO 19 HB3 0.02 0.04 0.08 -0.04 2.02 2.12 1iycA19 PRO 19 HG2 0.01 -0.10 0.02 -0.04 2.03 1.93 1iycA19 PRO 19 HG3 -0.00 0.07 0.11 -0.04 2.03 2.16 1iycA19 PRO 19 HD2 0.06 0.06 0.08 -0.04 3.68 3.84 1iycA19 PRO 19 HD3 0.05 0.28 0.24 -0.04 3.65 4.18 1iycA19 LYS 20 H 0.03 0.10 0.14 -0.55 8.42 8.14 1iycA19 LYS 20 HA 0.03 0.03 0.59 -0.75 4.32 4.21 1iycA19 LYS 20 HB2 0.03 -0.01 0.02 -0.04 1.87 1.87 1iycA19 LYS 20 HB3 0.02 0.16 0.11 -0.04 1.79 2.04 1iycA19 LYS 20 HG2 0.02 -0.04 0.13 -0.04 1.46 1.54 1iycA19 LYS 20 HG3 0.04 0.01 -0.04 -0.04 1.46 1.42 1iycA19 LYS 20 HD2 0.02 0.02 0.02 -0.04 1.69 1.71 1iycA19 LYS 20 HD3 0.01 -0.00 0.01 -0.04 1.68 1.66 1iycA19 LYS 20 HE2 0.01 -0.00 -0.03 -0.04 2.99 2.93 1iycA19 LYS 20 HE3 0.03 0.00 -0.10 -0.04 2.99 2.89 1iycA19 GLY 21 H 0.04 0.12 0.14 -0.55 8.43 8.19 1iycA19 GLY 21 HA2 0.05 0.05 0.34 -0.51 4.01 3.95 1iycA19 GLY 21 HA3 0.08 -0.00 0.35 -0.51 4.01 3.93 1iycA19 LYS 22 H 0.04 0.12 -0.67 -0.55 8.42 7.36 1iycA19 LYS 22 HA -0.00 0.05 0.71 -0.75 4.32 4.31 1iycA19 LYS 22 HB2 0.01 -0.37 0.07 -0.04 1.87 1.55 1iycA19 LYS 22 HB3 0.04 0.06 -0.45 -0.04 1.79 1.40 1iycA19 LYS 22 HG2 0.11 -0.11 -0.51 -0.04 1.46 0.91 1iycA19 LYS 22 HG3 0.07 -0.13 -0.33 -0.04 1.46 1.03 1iycA19 LYS 22 HD2 0.05 0.40 -0.25 -0.04 1.69 1.86 1iycA19 LYS 22 HD3 0.05 -0.19 -0.28 -0.04 1.68 1.23 1iycA19 LYS 22 HE2 0.12 -0.14 -0.52 -0.04 2.99 2.41 1iycA19 LYS 22 HE3 0.07 0.05 -0.21 -0.04 2.99 2.86 1iycA19 VAL 23 H 0.07 0.06 -0.73 -0.55 8.24 7.08 1iycA19 VAL 23 HA 0.11 0.05 0.43 -0.75 4.13 3.97 1iycA19 VAL 23 HB 0.08 0.16 -0.10 -0.04 2.12 2.22 1iycA19 VAL 23 HG13 0.03 0.07 0.05 -0.04 0.97 1.08 1iycA19 VAL 23 HG23 -0.04 0.05 -0.32 -0.04 0.95 0.60 1iycA19 TRP 24 H 0.29 0.10 0.10 -0.55 7.97 7.91 1iycA19 TRP 24 HA 0.11 0.18 0.89 -0.75 4.62 5.05 1iycA19 TRP 24 HB2 0.01 -0.03 0.04 -0.04 3.23 3.21 1iycA19 TRP 24 HB3 -0.02 -0.03 0.09 -0.04 3.23 3.24 1iycA19 TRP 24 HD1 -0.09 -0.07 -0.23 -0.04 7.22 6.78 1iycA19 TRP 24 HE1 -0.20 -0.06 -0.19 -0.04 10.20 9.71 1iycA19 TRP 24 HE3 0.04 -0.04 -0.81 -0.04 7.59 6.73 1iycA19 TRP 24 HZ2 -0.27 0.13 -0.11 -0.04 7.44 7.15 1iycA19 TRP 24 HZ3 0.05 0.00 -0.30 -0.04 7.13 6.84 1iycA19 TRP 24 HH2 0.05 0.07 -0.14 -0.04 7.19 7.13 1iycA19 ASN 25 H -1.66 0.37 0.41 -0.55 8.53 7.10 1iycA19 ASN 25 HA -0.63 0.18 0.73 -0.75 4.76 4.28 1iycA19 ASN 25 HB2 -1.15 0.12 0.08 -0.04 2.88 1.89 1iycA19 ASN 25 HB3 -2.01 0.13 0.02 -0.04 2.79 0.89 1iycA19 ASN 25 HD21 -0.72 0.11 0.07 -0.04 7.03 6.45 1iycA19 ASN 25 HD22 -0.46 0.00 0.02 -0.04 7.74 7.26 1iycA19 GLY 26 H -0.56 0.19 0.14 -0.55 8.43 7.65 1iycA19 GLY 26 HA2 -0.48 0.05 0.35 -0.51 4.01 3.43 1iycA19 GLY 26 HA3 -0.34 0.03 0.34 -0.51 4.01 3.53 1iycA19 PHE 27 H -0.88 -0.07 -0.75 -0.55 8.34 6.09 1iycA19 PHE 27 HA -0.20 0.13 0.53 -0.75 4.62 4.32 1iycA19 PHE 27 HB2 -0.18 -0.05 -0.01 -0.04 3.15 2.87 1iycA19 PHE 27 HB3 0.01 -0.00 0.19 -0.04 3.06 3.22 1iycA19 PHE 27 HD2 -0.01 -0.09 -0.14 -0.04 7.28 7.00 1iycA19 PHE 27 HE2 0.01 -0.06 0.01 -0.04 7.38 7.29 1iycA19 PHE 27 HZ 0.01 -0.06 0.02 -0.04 7.32 7.26 1iycA19 ASP 28 H -2.84 0.36 0.14 -0.55 8.40 5.51 1iycA19 ASP 28 HA 0.20 0.09 0.46 -0.75 4.63 4.62 1iycA19 ASP 28 HB2 -0.21 -0.11 -0.19 -0.04 2.71 2.16 1iycA19 ASP 28 HB3 0.38 0.05 -0.12 -0.04 2.70 2.97 1iycA19 CYS 29 H 0.40 0.20 0.02 -0.55 8.50 8.57 1iycA19 CYS 29 HA 0.50 0.09 0.69 -0.75 4.58 5.11 1iycA19 CYS 29 HB2 0.35 -0.08 -0.12 -0.04 2.97 3.08 1iycA19 CYS 29 HB3 0.21 0.02 -0.26 -0.04 2.97 2.89 1iycA19 LYS 30 H 0.39 0.78 0.05 -0.55 8.42 9.08 1iycA19 LYS 30 HA -0.01 -0.03 0.59 -0.75 4.32 4.12 1iycA19 LYS 30 HB2 -0.17 -0.09 -0.37 -0.04 1.87 1.21 1iycA19 LYS 30 HB3 -0.73 0.13 -0.08 -0.04 1.79 1.07 1iycA19 LYS 30 HG2 -0.18 -0.03 0.02 -0.04 1.46 1.23 1iycA19 LYS 30 HG3 -0.07 -0.09 0.21 -0.04 1.46 1.47 1iycA19 LYS 30 HD2 -0.01 -0.08 0.03 -0.04 1.69 1.59 1iycA19 LYS 30 HD3 0.05 0.37 0.16 -0.04 1.68 2.22 1iycA19 LYS 30 HE2 0.15 -0.16 -0.26 -0.04 2.99 2.68 1iycA19 LYS 30 HE3 -0.06 0.04 -0.13 -0.04 2.99 2.80 1iycA19 SER 31 H -0.07 0.13 0.14 -0.55 8.46 8.11 1iycA19 SER 31 HA -0.13 0.08 0.32 -0.75 4.49 4.01 1iycA19 SER 31 HB2 -0.22 -0.25 0.03 -0.04 3.95 3.47 1iycA19 SER 31 HB3 -0.07 0.42 0.27 -0.04 3.93 4.52 1iycA19 PRO 32 HA -0.02 0.22 0.47 -0.51 4.44 4.60 1iycA19 PRO 32 HB2 -0.21 0.02 -0.01 -0.04 2.28 2.04 1iycA19 PRO 32 HB3 -0.15 0.08 0.07 -0.04 2.02 1.99 1iycA19 PRO 32 HG2 -1.22 0.01 0.04 -0.04 2.03 0.82 1iycA19 PRO 32 HG3 -0.39 0.07 0.05 -0.04 2.03 1.72 1iycA19 PRO 32 HD2 -1.28 0.10 0.23 -0.04 3.68 2.69 1iycA19 PRO 32 HD3 -0.35 0.20 0.12 -0.04 3.65 3.57 1iycA19 PHE 33 H -0.97 0.17 -0.16 -0.55 8.34 6.82 1iycA19 PHE 33 HA -0.02 0.10 0.39 -0.75 4.62 4.34 1iycA19 PHE 33 HB2 -0.05 0.03 -0.08 -0.04 3.15 3.01 1iycA19 PHE 33 HB3 -0.02 0.02 0.10 -0.04 3.06 3.11 1iycA19 PHE 33 HD2 -0.02 0.01 -0.02 -0.04 7.28 7.21 1iycA19 PHE 33 HE2 -0.00 0.06 0.03 -0.04 7.38 7.43 1iycA19 PHE 33 HZ 0.00 0.02 0.03 -0.04 7.32 7.33 1iycA19 ALA 34 H -0.20 0.21 -1.05 -0.55 8.40 6.81 1iycA19 ALA 34 HA -0.08 0.15 0.77 -0.75 4.34 4.43 1iycA19 ALA 34 HB3 -0.26 -0.01 -0.03 -0.04 1.41 1.07 1iycA19 PHE 35 H 0.02 0.22 -0.35 -0.55 8.34 7.68 1iycA19 PHE 35 HA -0.05 0.11 0.51 -0.75 4.62 4.45 1iycA19 PHE 35 HB2 -0.09 0.04 0.01 -0.04 3.15 3.07 1iycA19 PHE 35 HB3 -0.09 -0.07 0.20 -0.04 3.06 3.06 1iycA19 PHE 35 HD2 -0.10 -0.06 0.02 -0.04 7.28 7.10 1iycA19 PHE 35 HE2 -0.10 0.14 0.04 -0.04 7.38 7.41 1iycA19 PHE 35 HZ -0.13 -0.22 -0.35 -0.04 7.32 6.58 1iycA19 SER 36 H 0.07 0.14 -0.11 -0.55 8.46 8.02 1iycA19 SER 36 HA 0.04 0.04 0.16 -0.75 4.49 3.98 1iycA19 SER 36 HB2 0.05 0.12 -0.39 -0.04 3.95 3.69 1iycA19 SER 36 HB3 0.03 0.01 0.08 -0.04 3.93 4.00