============================================================================= 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 4.421 -4.403 -2.481 -99.200 -91.000 TRP6 24 1.020 3.023 -5.439 -0.903 -99.200 -91.000 PHE 27 1.000 3.177 -11.196 1.214 -99.200 -91.000 PHE 33 1.000 7.064 8.386 5.117 -99.200 -91.000 PHE 35 1.000 7.420 -1.551 3.919 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1iycA12 GLU 1 HA -0.02 -0.10 0.15 -0.75 4.29 3.57 1iycA12 GLU 1 HB2 -0.01 -0.04 0.06 -0.04 2.09 2.06 1iycA12 GLU 1 HB3 -0.01 0.05 0.16 -0.04 1.99 2.15 1iycA12 GLU 1 HG2 -0.04 0.01 -0.15 -0.04 2.34 2.12 1iycA12 GLU 1 HG3 -0.03 -0.01 -0.09 -0.04 2.34 2.16 1iycA12 LEU 2 H -0.03 0.08 0.06 -0.55 8.37 7.93 1iycA12 LEU 2 HA -0.02 0.15 0.63 -0.75 4.35 4.36 1iycA12 LEU 2 HB2 -0.03 -0.03 0.17 -0.04 1.64 1.70 1iycA12 LEU 2 HB3 -0.07 -0.00 -0.02 -0.04 1.64 1.51 1iycA12 LEU 2 HG 0.02 -0.03 0.03 -0.04 1.64 1.61 1iycA12 LEU 2 HD13 0.10 0.01 0.05 -0.04 0.93 1.04 1iycA12 LEU 2 HD23 0.03 0.01 -0.06 -0.04 0.89 0.83 1iycA12 PRO 3 HA -0.31 0.15 0.43 -0.51 4.44 4.20 1iycA12 PRO 3 HB2 -0.14 0.02 0.15 -0.04 2.28 2.27 1iycA12 PRO 3 HB3 -0.15 0.03 0.06 -0.04 2.02 1.92 1iycA12 PRO 3 HG2 -0.08 0.02 0.04 -0.04 2.03 1.96 1iycA12 PRO 3 HG3 -0.08 0.03 0.06 -0.04 2.03 2.01 1iycA12 PRO 3 HD2 -0.07 -0.02 0.06 -0.04 3.68 3.61 1iycA12 PRO 3 HD3 -0.07 0.11 0.16 -0.04 3.65 3.81 1iycA12 LYS 4 H -0.28 0.52 -0.26 -0.55 8.42 7.85 1iycA12 LYS 4 HA -0.10 0.01 0.52 -0.75 4.32 4.00 1iycA12 LYS 4 HB2 -0.04 -0.10 -0.08 -0.04 1.87 1.61 1iycA12 LYS 4 HB3 -0.07 0.20 -0.21 -0.04 1.79 1.67 1iycA12 LYS 4 HG2 -0.23 -0.00 -0.05 -0.04 1.46 1.14 1iycA12 LYS 4 HG3 0.00 -0.21 -0.47 -0.04 1.46 0.74 1iycA12 LYS 4 HD2 0.09 -0.23 -0.19 -0.04 1.69 1.31 1iycA12 LYS 4 HD3 -0.03 0.26 -0.11 -0.04 1.68 1.76 1iycA12 LYS 4 HE2 -0.46 0.19 0.06 -0.04 2.99 2.75 1iycA12 LYS 4 HE3 0.05 -0.14 -0.09 -0.04 2.99 2.77 1iycA12 LEU 5 H -0.07 0.08 0.13 -0.55 8.37 7.96 1iycA12 LEU 5 HA -0.06 0.16 0.61 -0.75 4.35 4.31 1iycA12 LEU 5 HB2 -0.05 -0.03 0.18 -0.04 1.64 1.70 1iycA12 LEU 5 HB3 -0.11 0.07 -0.05 -0.04 1.64 1.51 1iycA12 LEU 5 HG -0.10 0.02 -0.12 -0.04 1.64 1.40 1iycA12 LEU 5 HD13 -0.05 -0.02 -0.05 -0.04 0.93 0.78 1iycA12 LEU 5 HD23 -0.12 0.02 -0.15 -0.04 0.89 0.59 1iycA12 PRO 6 HA -0.01 0.14 0.55 -0.51 4.44 4.61 1iycA12 PRO 6 HB2 0.00 -0.38 0.27 -0.04 2.28 2.13 1iycA12 PRO 6 HB3 -0.01 0.12 0.19 -0.04 2.02 2.28 1iycA12 PRO 6 HG2 0.01 -0.07 0.06 -0.04 2.03 1.99 1iycA12 PRO 6 HG3 -0.00 0.14 0.15 -0.04 2.03 2.27 1iycA12 PRO 6 HD2 -0.01 0.11 -0.04 -0.04 3.68 3.71 1iycA12 PRO 6 HD3 -0.03 -0.03 0.22 -0.04 3.65 3.77 1iycA12 ASP 7 H 0.01 -0.28 0.20 -0.55 8.40 7.78 1iycA12 ASP 7 HA 0.02 0.40 0.28 -0.75 4.63 4.57 1iycA12 ASP 7 HB2 0.01 -0.16 -0.06 -0.04 2.71 2.46 1iycA12 ASP 7 HB3 0.02 0.33 0.09 -0.04 2.70 3.09 1iycA12 ASP 8 H 0.01 0.09 0.14 -0.55 8.40 8.09 1iycA12 ASP 8 HA 0.01 0.27 0.79 -0.75 4.63 4.95 1iycA12 ASP 8 HB2 0.01 0.02 0.08 -0.04 2.71 2.78 1iycA12 ASP 8 HB3 0.01 0.07 0.18 -0.04 2.70 2.91 1iycA12 LYS 9 H 0.01 -0.22 0.00 -0.55 8.42 7.66 1iycA12 LYS 9 HA 0.00 0.33 0.98 -0.75 4.32 4.87 1iycA12 LYS 9 HB2 -0.00 0.08 0.01 -0.04 1.87 1.92 1iycA12 LYS 9 HB3 0.00 0.13 0.05 -0.04 1.79 1.93 1iycA12 LYS 9 HG2 0.00 -0.21 0.08 -0.04 1.46 1.29 1iycA12 LYS 9 HG3 -0.00 -0.21 0.22 -0.04 1.46 1.43 1iycA12 LYS 9 HD2 -0.00 0.10 0.00 -0.04 1.69 1.74 1iycA12 LYS 9 HD3 -0.01 0.04 0.05 -0.04 1.68 1.73 1iycA12 LYS 9 HE2 -0.01 0.03 0.01 -0.04 2.99 2.98 1iycA12 LYS 9 HE3 -0.01 -0.01 0.02 -0.04 2.99 2.95 1iycA12 VAL 10 H 0.01 -0.21 0.16 -0.55 8.24 7.65 1iycA12 VAL 10 HA 0.01 0.33 0.88 -0.75 4.13 4.59 1iycA12 VAL 10 HB 0.00 -0.09 0.11 -0.04 2.12 2.10 1iycA12 VAL 10 HG13 0.01 -0.02 -0.12 -0.04 0.97 0.79 1iycA12 VAL 10 HG23 0.00 0.05 -0.16 -0.04 0.95 0.80 1iycA12 LEU 11 H 0.01 -0.15 0.07 -0.55 8.37 7.75 1iycA12 LEU 11 HA 0.02 0.01 0.04 -0.75 4.35 3.67 1iycA12 LEU 11 HB2 0.03 0.02 -0.04 -0.04 1.64 1.61 1iycA12 LEU 11 HB3 0.02 -0.04 -0.19 -0.04 1.64 1.39 1iycA12 LEU 11 HG 0.02 0.34 -0.74 -0.04 1.64 1.22 1iycA12 LEU 11 HD13 0.02 0.00 -0.00 -0.04 0.93 0.91 1iycA12 LEU 11 HD23 0.01 -0.04 -0.38 -0.04 0.89 0.44 1iycA12 ILE 12 H 0.02 0.01 -0.40 -0.55 8.25 7.33 1iycA12 ILE 12 HA 0.02 0.15 0.51 -0.75 4.18 4.11 1iycA12 ILE 12 HB 0.02 -0.10 -0.01 -0.04 1.89 1.76 1iycA12 ILE 12 HG12 0.01 0.04 -0.05 -0.04 1.49 1.45 1iycA12 ILE 12 HG13 0.02 -0.10 -0.08 -0.04 1.21 1.01 1iycA12 ILE 12 HG23 0.01 0.03 -0.02 -0.04 0.93 0.91 1iycA12 ILE 12 HD13 0.02 -0.03 -0.09 -0.04 0.88 0.75 1iycA12 ARG 13 H 0.03 0.31 0.23 -0.55 8.46 8.47 1iycA12 ARG 13 HA 0.05 0.08 0.20 -0.75 4.34 3.92 1iycA12 ARG 13 HB2 0.03 -0.04 0.13 -0.04 1.90 1.98 1iycA12 ARG 13 HB3 0.03 0.06 -0.04 -0.04 1.80 1.82 1iycA12 ARG 13 HG2 0.04 0.02 0.05 -0.04 1.67 1.74 1iycA12 ARG 13 HG3 0.03 0.03 0.05 -0.04 1.67 1.74 1iycA12 ARG 13 HD2 0.03 0.00 0.04 -0.04 3.22 3.25 1iycA12 ARG 13 HD3 0.03 -0.01 0.02 -0.04 3.22 3.22 1iycA12 SER 14 H 0.03 -0.10 -0.76 -0.55 8.46 7.09 1iycA12 SER 14 HA 0.03 0.02 0.26 -0.75 4.49 4.05 1iycA12 SER 14 HB2 0.03 -0.03 -0.02 -0.04 3.95 3.89 1iycA12 SER 14 HB3 0.03 0.07 0.00 -0.04 3.93 3.99 1iycA12 ARG 15 H 0.05 -0.02 -0.03 -0.55 8.46 7.90 1iycA12 ARG 15 HA 0.08 0.14 0.38 -0.75 4.34 4.19 1iycA12 ARG 15 HB2 0.06 -0.01 0.25 -0.04 1.90 2.16 1iycA12 ARG 15 HB3 0.04 0.20 -0.18 -0.04 1.80 1.83 1iycA12 ARG 15 HG2 0.05 0.01 -0.19 -0.04 1.67 1.50 1iycA12 ARG 15 HG3 0.05 0.01 0.07 -0.04 1.67 1.75 1iycA12 ARG 15 HD2 0.02 0.00 -0.04 -0.04 3.22 3.16 1iycA12 ARG 15 HD3 0.03 -0.04 -0.23 -0.04 3.22 2.94 1iycA12 SER 16 H 0.06 0.13 0.06 -0.55 8.46 8.16 1iycA12 SER 16 HA 0.07 0.19 0.54 -0.75 4.49 4.54 1iycA12 SER 16 HB2 0.02 -0.15 0.09 -0.04 3.95 3.87 1iycA12 SER 16 HB3 0.01 0.31 0.27 -0.04 3.93 4.49 1iycA12 ASN 17 H 0.09 0.29 0.11 -0.55 8.53 8.48 1iycA12 ASN 17 HA 0.02 0.07 0.49 -0.75 4.76 4.59 1iycA12 ASN 17 HB2 0.04 0.21 -0.33 -0.04 2.88 2.75 1iycA12 ASN 17 HB3 0.04 -0.02 -0.37 -0.04 2.79 2.40 1iycA12 ASN 17 HD21 0.00 1.07 0.71 -0.04 7.03 8.78 1iycA12 ASN 17 HD22 -0.00 -0.10 0.11 -0.04 7.74 7.70 1iycA12 CYS 18 H 0.04 0.02 -0.07 -0.55 8.50 7.94 1iycA12 CYS 18 HA 0.10 0.48 0.78 -0.75 4.58 5.19 1iycA12 CYS 18 HB2 0.05 0.25 -0.10 -0.04 2.97 3.13 1iycA12 CYS 18 HB3 0.12 -0.09 -0.24 -0.04 2.97 2.72 1iycA12 PRO 19 HA 0.03 0.02 0.34 -0.51 4.44 4.32 1iycA12 PRO 19 HB2 0.03 0.12 0.05 -0.04 2.28 2.43 1iycA12 PRO 19 HB3 0.03 0.04 0.11 -0.04 2.02 2.16 1iycA12 PRO 19 HG2 -0.01 -0.12 0.04 -0.04 2.03 1.90 1iycA12 PRO 19 HG3 0.02 0.06 0.10 -0.04 2.03 2.17 1iycA12 PRO 19 HD2 0.07 0.26 0.16 -0.04 3.68 4.13 1iycA12 PRO 19 HD3 0.06 0.16 0.03 -0.04 3.65 3.86 1iycA12 LYS 20 H 0.03 0.10 0.19 -0.55 8.42 8.18 1iycA12 LYS 20 HA 0.02 -0.05 0.42 -0.75 4.32 3.96 1iycA12 LYS 20 HB2 0.03 -0.01 0.01 -0.04 1.87 1.86 1iycA12 LYS 20 HB3 0.02 0.12 0.14 -0.04 1.79 2.03 1iycA12 LYS 20 HG2 0.04 -0.06 0.15 -0.04 1.46 1.55 1iycA12 LYS 20 HG3 0.05 0.03 -0.04 -0.04 1.46 1.45 1iycA12 LYS 20 HD2 0.03 0.01 0.02 -0.04 1.69 1.71 1iycA12 LYS 20 HD3 0.03 -0.00 0.03 -0.04 1.68 1.71 1iycA12 LYS 20 HE2 0.05 -0.00 -0.01 -0.04 2.99 2.98 1iycA12 LYS 20 HE3 0.06 0.01 -0.06 -0.04 2.99 2.96 1iycA12 GLY 21 H 0.02 0.08 0.15 -0.55 8.43 8.13 1iycA12 GLY 21 HA2 0.01 0.04 0.35 -0.51 4.01 3.90 1iycA12 GLY 21 HA3 0.03 -0.01 0.37 -0.51 4.01 3.89 1iycA12 LYS 22 H -0.00 0.13 -0.38 -0.55 8.42 7.61 1iycA12 LYS 22 HA -0.17 0.07 0.71 -0.75 4.32 4.17 1iycA12 LYS 22 HB2 -0.05 -0.36 0.01 -0.04 1.87 1.43 1iycA12 LYS 22 HB3 -0.01 0.22 -0.34 -0.04 1.79 1.62 1iycA12 LYS 22 HG2 0.09 -0.13 -0.43 -0.04 1.46 0.95 1iycA12 LYS 22 HG3 0.06 -0.15 -0.34 -0.04 1.46 0.99 1iycA12 LYS 22 HD2 0.04 0.26 -0.22 -0.04 1.69 1.73 1iycA12 LYS 22 HD3 0.02 -0.17 -0.21 -0.04 1.68 1.28 1iycA12 LYS 22 HE2 0.05 0.02 -0.22 -0.04 2.99 2.80 1iycA12 LYS 22 HE3 0.06 -0.01 -0.99 -0.04 2.99 2.01 1iycA12 VAL 23 H 0.01 0.05 -0.67 -0.55 8.24 7.08 1iycA12 VAL 23 HA 0.10 0.02 0.48 -0.75 4.13 3.98 1iycA12 VAL 23 HB 0.09 0.14 -0.10 -0.04 2.12 2.21 1iycA12 VAL 23 HG13 0.03 0.01 0.00 -0.04 0.97 0.97 1iycA12 VAL 23 HG23 -0.08 0.10 -0.35 -0.04 0.95 0.57 1iycA12 TRP 24 H 0.28 0.08 0.11 -0.55 7.97 7.90 1iycA12 TRP 24 HA 0.07 0.24 1.02 -0.75 4.62 5.20 1iycA12 TRP 24 HB2 -0.00 -0.00 0.06 -0.04 3.23 3.24 1iycA12 TRP 24 HB3 -0.02 -0.04 0.10 -0.04 3.23 3.22 1iycA12 TRP 24 HD1 -0.08 -0.08 -0.22 -0.04 7.22 6.80 1iycA12 TRP 24 HE1 -0.17 -0.07 -0.19 -0.04 10.20 9.73 1iycA12 TRP 24 HE3 0.01 -0.01 -0.82 -0.04 7.59 6.72 1iycA12 TRP 24 HZ2 -0.42 0.10 -0.09 -0.04 7.44 6.99 1iycA12 TRP 24 HZ3 0.06 0.00 -0.22 -0.04 7.13 6.93 1iycA12 TRP 24 HH2 0.07 0.06 -0.07 -0.04 7.19 7.21 1iycA12 ASN 25 H -1.97 0.30 0.36 -0.55 8.53 6.66 1iycA12 ASN 25 HA -0.58 0.16 0.65 -0.75 4.76 4.23 1iycA12 ASN 25 HB2 -0.70 0.16 0.07 -0.04 2.88 2.37 1iycA12 ASN 25 HB3 -2.11 0.10 -0.01 -0.04 2.79 0.73 1iycA12 ASN 25 HD21 -0.34 0.13 0.07 -0.04 7.03 6.85 1iycA12 ASN 25 HD22 -0.33 0.00 0.03 -0.04 7.74 7.40 1iycA12 GLY 26 H -0.49 0.19 0.14 -0.55 8.43 7.72 1iycA12 GLY 26 HA2 -0.23 0.05 0.36 -0.51 4.01 3.67 1iycA12 GLY 26 HA3 -0.26 0.03 0.34 -0.51 4.01 3.60 1iycA12 PHE 27 H -0.89 -0.08 -0.72 -0.55 8.34 6.10 1iycA12 PHE 27 HA -0.23 0.14 0.54 -0.75 4.62 4.32 1iycA12 PHE 27 HB2 -0.18 -0.10 -0.27 -0.04 3.15 2.56 1iycA12 PHE 27 HB3 -0.12 -0.02 0.22 -0.04 3.06 3.10 1iycA12 PHE 27 HD2 0.15 -0.03 0.02 -0.04 7.28 7.37 1iycA12 PHE 27 HE2 0.09 -0.02 0.04 -0.04 7.38 7.45 1iycA12 PHE 27 HZ 0.07 -0.04 0.04 -0.04 7.32 7.34 1iycA12 ASP 28 H -2.94 0.38 0.12 -0.55 8.40 5.42 1iycA12 ASP 28 HA 0.10 0.11 0.52 -0.75 4.63 4.62 1iycA12 ASP 28 HB2 -1.02 -0.14 -0.12 -0.04 2.71 1.39 1iycA12 ASP 28 HB3 0.31 0.03 -0.07 -0.04 2.70 2.93 1iycA12 CYS 29 H 0.44 0.23 0.07 -0.55 8.50 8.69 1iycA12 CYS 29 HA 0.55 0.08 0.80 -0.75 4.58 5.26 1iycA12 CYS 29 HB2 0.41 -0.03 -0.02 -0.04 2.97 3.29 1iycA12 CYS 29 HB3 0.22 0.08 -0.03 -0.04 2.97 3.20 1iycA12 LYS 30 H 0.35 0.85 0.12 -0.55 8.42 9.19 1iycA12 LYS 30 HA 0.03 0.01 0.61 -0.75 4.32 4.21 1iycA12 LYS 30 HB2 0.15 -0.08 -0.39 -0.04 1.87 1.52 1iycA12 LYS 30 HB3 -0.23 0.04 -0.07 -0.04 1.79 1.49 1iycA12 LYS 30 HG2 -0.03 -0.04 0.01 -0.04 1.46 1.36 1iycA12 LYS 30 HG3 -0.01 -0.11 0.19 -0.04 1.46 1.49 1iycA12 LYS 30 HD2 0.06 -0.07 0.04 -0.04 1.69 1.67 1iycA12 LYS 30 HD3 0.09 0.26 0.25 -0.04 1.68 2.24 1iycA12 LYS 30 HE2 0.22 -0.12 -0.43 -0.04 2.99 2.62 1iycA12 LYS 30 HE3 0.13 -0.07 -0.11 -0.04 2.99 2.89 1iycA12 SER 31 H -0.21 0.13 0.15 -0.55 8.46 7.98 1iycA12 SER 31 HA -0.36 0.08 0.36 -0.75 4.49 3.82 1iycA12 SER 31 HB2 -2.79 -0.16 0.08 -0.04 3.95 1.03 1iycA12 SER 31 HB3 -0.86 0.31 0.20 -0.04 3.93 3.53 1iycA12 PRO 32 HA -0.12 0.20 0.32 -0.51 4.44 4.32 1iycA12 PRO 32 HB2 0.05 0.01 -0.05 -0.04 2.28 2.25 1iycA12 PRO 32 HB3 -0.01 0.04 0.08 -0.04 2.02 2.09 1iycA12 PRO 32 HG2 -0.00 0.02 0.04 -0.04 2.03 2.05 1iycA12 PRO 32 HG3 -0.06 0.07 0.01 -0.04 2.03 2.01 1iycA12 PRO 32 HD2 -0.70 0.08 0.18 -0.04 3.68 3.20 1iycA12 PRO 32 HD3 -0.33 0.18 0.15 -0.04 3.65 3.62 1iycA12 PHE 33 H -0.85 -0.01 -0.64 -0.55 8.34 6.29 1iycA12 PHE 33 HA -0.07 0.06 0.33 -0.75 4.62 4.19 1iycA12 PHE 33 HB2 -0.10 0.01 -0.12 -0.04 3.15 2.90 1iycA12 PHE 33 HB3 -0.06 -0.00 0.05 -0.04 3.06 3.00 1iycA12 PHE 33 HD2 -0.04 0.01 -0.08 -0.04 7.28 7.13 1iycA12 PHE 33 HE2 -0.02 0.01 0.01 -0.04 7.38 7.35 1iycA12 PHE 33 HZ -0.01 0.05 0.04 -0.04 7.32 7.35 1iycA12 ALA 34 H -0.34 0.28 -0.65 -0.55 8.40 7.15 1iycA12 ALA 34 HA -0.23 0.07 0.46 -0.75 4.34 3.88 1iycA12 ALA 34 HB3 -1.04 0.02 0.01 -0.04 1.41 0.36 1iycA12 PHE 35 H -0.97 0.06 0.02 -0.55 8.34 6.90 1iycA12 PHE 35 HA -0.03 -0.04 0.30 -0.75 4.62 4.09 1iycA12 PHE 35 HB2 -0.08 0.03 0.13 -0.04 3.15 3.19 1iycA12 PHE 35 HB3 -0.08 -0.03 0.08 -0.04 3.06 2.99 1iycA12 PHE 35 HD2 -0.10 0.01 -0.03 -0.04 7.28 7.13 1iycA12 PHE 35 HE2 -0.10 0.20 -0.05 -0.04 7.38 7.39 1iycA12 PHE 35 HZ -0.08 -0.12 -0.31 -0.04 7.32 6.76 1iycA12 SER 36 H 0.03 -0.03 -0.01 -0.55 8.46 7.90 1iycA12 SER 36 HA 0.02 0.24 0.34 -0.75 4.49 4.34 1iycA12 SER 36 HB2 0.01 0.12 0.08 -0.04 3.95 4.12 1iycA12 SER 36 HB3 0.02 -0.09 0.09 -0.04 3.93 3.90