============================================================================= 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 4.609 -4.480 -2.400 -99.200 -91.000 TRP6 24 1.020 3.212 -5.565 -0.853 -99.200 -91.000 PHE 27 1.000 7.584 -9.056 3.910 -99.200 -91.000 PHE 33 1.000 7.642 8.083 5.030 -99.200 -91.000 PHE 35 1.000 8.104 -0.220 2.871 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1iycA13 GLU 1 HA -0.05 -0.11 0.22 -0.75 4.29 3.59 1iycA13 GLU 1 HB2 -0.04 -0.03 0.05 -0.04 2.09 2.04 1iycA13 GLU 1 HB3 -0.09 -0.01 0.05 -0.04 1.99 1.89 1iycA13 GLU 1 HG2 -0.06 -0.03 0.01 -0.04 2.34 2.22 1iycA13 GLU 1 HG3 -0.04 -0.00 0.01 -0.04 2.34 2.27 1iycA13 LEU 2 H -0.06 0.04 0.07 -0.55 8.37 7.87 1iycA13 LEU 2 HA -0.08 0.12 0.46 -0.75 4.35 4.09 1iycA13 LEU 2 HB2 -0.06 -0.06 0.11 -0.04 1.64 1.60 1iycA13 LEU 2 HB3 -0.07 0.03 -0.12 -0.04 1.64 1.44 1iycA13 LEU 2 HG -0.05 0.02 -0.00 -0.04 1.64 1.57 1iycA13 LEU 2 HD13 -0.03 -0.01 0.00 -0.04 0.93 0.85 1iycA13 LEU 2 HD23 -0.04 0.01 -0.01 -0.04 0.89 0.81 1iycA13 PRO 3 HA -0.33 0.04 0.38 -0.51 4.44 4.02 1iycA13 PRO 3 HB2 -0.16 0.02 0.04 -0.04 2.28 2.14 1iycA13 PRO 3 HB3 -0.25 0.04 0.09 -0.04 2.02 1.86 1iycA13 PRO 3 HG2 -0.09 -0.01 0.12 -0.04 2.03 2.00 1iycA13 PRO 3 HG3 -0.10 0.03 0.09 -0.04 2.03 2.00 1iycA13 PRO 3 HD2 -0.09 0.02 0.19 -0.04 3.68 3.76 1iycA13 PRO 3 HD3 -0.12 0.24 0.22 -0.04 3.65 3.95 1iycA13 LYS 4 H -0.22 0.16 0.21 -0.55 8.42 8.02 1iycA13 LYS 4 HA -0.07 0.03 0.41 -0.75 4.32 3.94 1iycA13 LYS 4 HB2 -0.03 -0.09 -0.05 -0.04 1.87 1.66 1iycA13 LYS 4 HB3 -0.06 0.11 0.04 -0.04 1.79 1.85 1iycA13 LYS 4 HG2 -0.13 -0.03 -0.00 -0.04 1.46 1.26 1iycA13 LYS 4 HG3 -0.01 -0.15 -0.44 -0.04 1.46 0.82 1iycA13 LYS 4 HD2 -0.06 -0.05 0.03 -0.04 1.69 1.57 1iycA13 LYS 4 HD3 -0.18 0.19 0.11 -0.04 1.68 1.76 1iycA13 LYS 4 HE2 -0.01 -0.13 -0.12 -0.04 2.99 2.70 1iycA13 LYS 4 HE3 -0.13 0.15 0.00 -0.04 2.99 2.97 1iycA13 LEU 5 H -0.02 0.08 0.11 -0.55 8.37 8.00 1iycA13 LEU 5 HA 0.01 0.10 0.56 -0.75 4.35 4.27 1iycA13 LEU 5 HB2 -0.00 -0.04 0.20 -0.04 1.64 1.76 1iycA13 LEU 5 HB3 -0.00 0.03 0.02 -0.04 1.64 1.65 1iycA13 LEU 5 HG -0.04 0.14 -0.38 -0.04 1.64 1.31 1iycA13 LEU 5 HD13 -0.02 -0.03 -0.03 -0.04 0.93 0.81 1iycA13 LEU 5 HD23 -0.03 -0.01 -0.07 -0.04 0.89 0.74 1iycA13 PRO 6 HA 0.01 0.12 0.54 -0.51 4.44 4.60 1iycA13 PRO 6 HB2 0.01 -0.06 0.04 -0.04 2.28 2.24 1iycA13 PRO 6 HB3 0.00 0.06 0.12 -0.04 2.02 2.16 1iycA13 PRO 6 HG2 0.02 -0.01 0.10 -0.04 2.03 2.10 1iycA13 PRO 6 HG3 0.01 0.15 0.16 -0.04 2.03 2.30 1iycA13 PRO 6 HD2 0.02 0.01 0.04 -0.04 3.68 3.71 1iycA13 PRO 6 HD3 -0.01 -0.04 0.19 -0.04 3.65 3.76 1iycA13 ASP 7 H 0.01 0.12 0.05 -0.55 8.40 8.03 1iycA13 ASP 7 HA 0.02 -0.07 0.36 -0.75 4.63 4.18 1iycA13 ASP 7 HB2 0.02 -0.20 0.00 -0.04 2.71 2.50 1iycA13 ASP 7 HB3 0.02 0.68 0.18 -0.04 2.70 3.55 1iycA13 ASP 8 H 0.02 -0.06 0.13 -0.55 8.40 7.94 1iycA13 ASP 8 HA 0.01 0.15 0.36 -0.75 4.63 4.40 1iycA13 ASP 8 HB2 0.01 0.25 -0.13 -0.04 2.71 2.80 1iycA13 ASP 8 HB3 0.01 -0.05 -0.01 -0.04 2.70 2.60 1iycA13 LYS 9 H 0.02 0.06 0.15 -0.55 8.42 8.10 1iycA13 LYS 9 HA 0.02 0.02 0.33 -0.75 4.32 3.93 1iycA13 LYS 9 HB2 0.01 0.20 -0.07 -0.04 1.87 1.97 1iycA13 LYS 9 HB3 0.01 0.04 0.19 -0.04 1.79 1.99 1iycA13 LYS 9 HG2 0.02 -0.13 0.01 -0.04 1.46 1.32 1iycA13 LYS 9 HG3 0.01 0.07 -0.14 -0.04 1.46 1.36 1iycA13 LYS 9 HD2 0.02 -0.01 0.04 -0.04 1.69 1.70 1iycA13 LYS 9 HD3 0.02 0.01 0.00 -0.04 1.68 1.67 1iycA13 LYS 9 HE2 0.01 0.01 -0.00 -0.04 2.99 2.97 1iycA13 LYS 9 HE3 0.01 0.03 0.02 -0.04 2.99 3.01 1iycA13 VAL 10 H 0.01 -0.28 -0.70 -0.55 8.24 6.73 1iycA13 VAL 10 HA 0.01 0.23 0.81 -0.75 4.13 4.43 1iycA13 VAL 10 HB 0.01 -0.08 -0.09 -0.04 2.12 1.92 1iycA13 VAL 10 HG13 0.01 -0.01 0.06 -0.04 0.97 0.99 1iycA13 VAL 10 HG23 0.01 0.05 -0.12 -0.04 0.95 0.85 1iycA13 LEU 11 H 0.02 -0.24 -0.08 -0.55 8.37 7.52 1iycA13 LEU 11 HA 0.01 0.12 0.26 -0.75 4.35 3.99 1iycA13 LEU 11 HB2 0.02 0.02 -0.21 -0.04 1.64 1.43 1iycA13 LEU 11 HB3 0.02 -0.02 -0.08 -0.04 1.64 1.53 1iycA13 LEU 11 HG 0.02 -0.35 -0.02 -0.04 1.64 1.25 1iycA13 LEU 11 HD13 0.03 0.13 -0.10 -0.04 0.93 0.94 1iycA13 LEU 11 HD23 0.02 0.23 -0.37 -0.04 0.89 0.73 1iycA13 ILE 12 H 0.02 0.16 -0.04 -0.55 8.25 7.85 1iycA13 ILE 12 HA 0.02 0.19 0.80 -0.75 4.18 4.44 1iycA13 ILE 12 HB 0.02 -0.13 -0.02 -0.04 1.89 1.73 1iycA13 ILE 12 HG12 0.01 0.11 -0.09 -0.04 1.49 1.48 1iycA13 ILE 12 HG13 0.02 -0.15 -0.03 -0.04 1.21 1.01 1iycA13 ILE 12 HG23 0.01 0.05 -0.00 -0.04 0.93 0.94 1iycA13 ILE 12 HD13 0.01 0.00 -0.07 -0.04 0.88 0.79 1iycA13 ARG 13 H 0.02 0.23 0.01 -0.55 8.46 8.17 1iycA13 ARG 13 HA 0.04 0.11 0.29 -0.75 4.34 4.03 1iycA13 ARG 13 HB2 0.02 -0.03 0.08 -0.04 1.90 1.93 1iycA13 ARG 13 HB3 0.02 0.10 -0.05 -0.04 1.80 1.83 1iycA13 ARG 13 HG2 0.02 0.05 0.02 -0.04 1.67 1.72 1iycA13 ARG 13 HG3 0.03 -0.00 0.01 -0.04 1.67 1.67 1iycA13 ARG 13 HD2 0.02 -0.05 -0.04 -0.04 3.22 3.11 1iycA13 ARG 13 HD3 0.02 0.02 -0.01 -0.04 3.22 3.21 1iycA13 SER 14 H 0.02 -0.10 -0.73 -0.55 8.46 7.10 1iycA13 SER 14 HA 0.02 0.03 0.26 -0.75 4.49 4.04 1iycA13 SER 14 HB2 0.02 -0.06 0.01 -0.04 3.95 3.88 1iycA13 SER 14 HB3 0.02 0.08 -0.01 -0.04 3.93 3.98 1iycA13 ARG 15 H 0.04 -0.03 -0.02 -0.55 8.46 7.90 1iycA13 ARG 15 HA 0.08 0.15 0.40 -0.75 4.34 4.22 1iycA13 ARG 15 HB2 0.07 -0.01 0.25 -0.04 1.90 2.16 1iycA13 ARG 15 HB3 0.05 0.25 0.22 -0.04 1.80 2.28 1iycA13 ARG 15 HG2 0.03 -0.10 -0.40 -0.04 1.67 1.17 1iycA13 ARG 15 HG3 0.03 -0.00 -0.15 -0.04 1.67 1.51 1iycA13 ARG 15 HD2 0.03 0.03 -0.03 -0.04 3.22 3.21 1iycA13 ARG 15 HD3 0.02 -0.03 -0.05 -0.04 3.22 3.12 1iycA13 SER 16 H 0.05 0.12 0.07 -0.55 8.46 8.16 1iycA13 SER 16 HA 0.01 0.13 0.45 -0.75 4.49 4.32 1iycA13 SER 16 HB2 -0.00 -0.04 0.22 -0.04 3.95 4.08 1iycA13 SER 16 HB3 -0.02 0.09 0.20 -0.04 3.93 4.16 1iycA13 ASN 17 H 0.07 0.27 0.13 -0.55 8.53 8.45 1iycA13 ASN 17 HA 0.02 0.08 0.61 -0.75 4.76 4.72 1iycA13 ASN 17 HB2 0.03 0.22 -0.10 -0.04 2.88 2.99 1iycA13 ASN 17 HB3 0.03 -0.07 -0.17 -0.04 2.79 2.54 1iycA13 ASN 17 HD21 0.01 1.01 0.71 -0.04 7.03 8.72 1iycA13 ASN 17 HD22 0.00 -0.06 0.11 -0.04 7.74 7.76 1iycA13 CYS 18 H 0.04 0.15 0.08 -0.55 8.50 8.22 1iycA13 CYS 18 HA 0.09 0.54 1.00 -0.75 4.58 5.46 1iycA13 CYS 18 HB2 0.07 0.11 -0.15 -0.04 2.97 2.96 1iycA13 CYS 18 HB3 0.13 -0.12 -0.34 -0.04 2.97 2.60 1iycA13 PRO 19 HA 0.03 -0.07 0.29 -0.51 4.44 4.18 1iycA13 PRO 19 HB2 0.03 0.03 0.16 -0.04 2.28 2.46 1iycA13 PRO 19 HB3 0.03 0.02 0.14 -0.04 2.02 2.17 1iycA13 PRO 19 HG2 0.00 -0.12 0.06 -0.04 2.03 1.93 1iycA13 PRO 19 HG3 0.01 0.06 0.14 -0.04 2.03 2.19 1iycA13 PRO 19 HD2 0.07 0.30 0.35 -0.04 3.68 4.35 1iycA13 PRO 19 HD3 0.05 0.17 0.22 -0.04 3.65 4.05 1iycA13 LYS 20 H 0.04 0.08 0.13 -0.55 8.42 8.10 1iycA13 LYS 20 HA 0.03 0.15 0.65 -0.75 4.32 4.40 1iycA13 LYS 20 HB2 0.04 0.07 0.01 -0.04 1.87 1.94 1iycA13 LYS 20 HB3 0.03 -0.10 0.07 -0.04 1.79 1.75 1iycA13 LYS 20 HG2 0.05 -0.08 0.12 -0.04 1.46 1.50 1iycA13 LYS 20 HG3 0.06 0.07 0.00 -0.04 1.46 1.56 1iycA13 LYS 20 HD2 0.05 0.05 -0.05 -0.04 1.69 1.70 1iycA13 LYS 20 HD3 0.04 -0.02 -0.00 -0.04 1.68 1.65 1iycA13 LYS 20 HE2 0.06 -0.02 0.02 -0.04 2.99 3.01 1iycA13 LYS 20 HE3 0.05 0.04 -0.01 -0.04 2.99 3.03 1iycA13 GLY 21 H 0.03 0.15 0.11 -0.55 8.43 8.18 1iycA13 GLY 21 HA2 0.03 0.07 0.34 -0.51 4.01 3.94 1iycA13 GLY 21 HA3 0.04 0.00 0.35 -0.51 4.01 3.90 1iycA13 LYS 22 H 0.03 0.10 -0.37 -0.55 8.42 7.62 1iycA13 LYS 22 HA -0.08 0.11 0.62 -0.75 4.32 4.22 1iycA13 LYS 22 HB2 0.07 -0.14 -0.35 -0.04 1.87 1.41 1iycA13 LYS 22 HB3 -0.01 -0.12 -0.22 -0.04 1.79 1.40 1iycA13 LYS 22 HG2 0.06 -0.12 -0.51 -0.04 1.46 0.85 1iycA13 LYS 22 HG3 0.03 0.07 -0.77 -0.04 1.46 0.76 1iycA13 LYS 22 HD2 0.04 0.16 -0.23 -0.04 1.69 1.63 1iycA13 LYS 22 HD3 0.05 -0.10 -0.28 -0.04 1.68 1.30 1iycA13 LYS 22 HE2 0.13 -0.10 -0.45 -0.04 2.99 2.52 1iycA13 LYS 22 HE3 0.09 0.08 -0.18 -0.04 2.99 2.93 1iycA13 VAL 23 H 0.12 0.22 -0.71 -0.55 8.24 7.32 1iycA13 VAL 23 HA 0.10 0.01 0.50 -0.75 4.13 3.99 1iycA13 VAL 23 HB 0.05 0.12 -0.06 -0.04 2.12 2.19 1iycA13 VAL 23 HG13 0.03 0.00 0.03 -0.04 0.97 0.99 1iycA13 VAL 23 HG23 0.10 0.04 -0.24 -0.04 0.95 0.80 1iycA13 TRP 24 H 0.24 0.08 0.09 -0.55 7.97 7.83 1iycA13 TRP 24 HA 0.05 0.21 0.83 -0.75 4.62 4.96 1iycA13 TRP 24 HB2 -0.00 -0.04 0.06 -0.04 3.23 3.21 1iycA13 TRP 24 HB3 -0.05 -0.02 0.08 -0.04 3.23 3.20 1iycA13 TRP 24 HD1 -0.11 -0.07 -0.25 -0.04 7.22 6.75 1iycA13 TRP 24 HE1 -0.10 -0.06 -0.20 -0.04 10.20 9.81 1iycA13 TRP 24 HE3 0.05 -0.02 -0.72 -0.04 7.59 6.85 1iycA13 TRP 24 HZ2 -0.01 0.13 -0.11 -0.04 7.44 7.40 1iycA13 TRP 24 HZ3 0.08 0.01 -0.25 -0.04 7.13 6.92 1iycA13 TRP 24 HH2 0.09 0.07 -0.09 -0.04 7.19 7.22 1iycA13 ASN 25 H -1.72 0.23 0.33 -0.55 8.53 6.82 1iycA13 ASN 25 HA -0.82 0.17 0.69 -0.75 4.76 4.05 1iycA13 ASN 25 HB2 -2.36 0.20 -0.13 -0.04 2.88 0.54 1iycA13 ASN 25 HB3 -0.76 -0.10 0.04 -0.04 2.79 1.94 1iycA13 ASN 25 HD21 -0.21 -0.01 0.01 -0.04 7.03 6.77 1iycA13 ASN 25 HD22 -0.23 0.04 0.07 -0.04 7.74 7.58 1iycA13 GLY 26 H -0.69 0.19 0.14 -0.55 8.43 7.52 1iycA13 GLY 26 HA2 -0.46 0.05 0.35 -0.51 4.01 3.45 1iycA13 GLY 26 HA3 -1.07 0.03 0.34 -0.51 4.01 2.80 1iycA13 PHE 27 H -0.87 -0.06 -0.73 -0.55 8.34 6.12 1iycA13 PHE 27 HA -0.23 0.14 0.54 -0.75 4.62 4.31 1iycA13 PHE 27 HB2 -0.03 -0.01 0.23 -0.04 3.15 3.29 1iycA13 PHE 27 HB3 0.04 0.10 0.13 -0.04 3.06 3.28 1iycA13 PHE 27 HD2 -0.11 0.06 -0.15 -0.04 7.28 7.04 1iycA13 PHE 27 HE2 -0.05 0.02 -0.05 -0.04 7.38 7.25 1iycA13 PHE 27 HZ -0.05 0.00 -0.03 -0.04 7.32 7.20 1iycA13 ASP 28 H -2.68 0.34 0.09 -0.55 8.40 5.60 1iycA13 ASP 28 HA 0.19 0.08 0.50 -0.75 4.63 4.65 1iycA13 ASP 28 HB2 0.11 -0.10 -0.15 -0.04 2.71 2.54 1iycA13 ASP 28 HB3 0.18 0.02 -0.09 -0.04 2.70 2.77 1iycA13 CYS 29 H 0.46 0.22 0.04 -0.55 8.50 8.67 1iycA13 CYS 29 HA 0.54 0.08 0.73 -0.75 4.58 5.17 1iycA13 CYS 29 HB2 0.43 -0.03 -0.03 -0.04 2.97 3.30 1iycA13 CYS 29 HB3 0.22 0.05 -0.09 -0.04 2.97 3.10 1iycA13 LYS 30 H 0.40 0.61 -0.12 -0.55 8.42 8.76 1iycA13 LYS 30 HA 0.05 0.02 0.48 -0.75 4.32 4.11 1iycA13 LYS 30 HB2 -0.20 0.06 -0.07 -0.04 1.87 1.62 1iycA13 LYS 30 HB3 -0.03 -0.05 0.16 -0.04 1.79 1.83 1iycA13 LYS 30 HG2 0.14 -0.22 -0.93 -0.04 1.46 0.41 1iycA13 LYS 30 HG3 -0.05 0.03 -0.18 -0.04 1.46 1.22 1iycA13 LYS 30 HD2 0.03 -0.06 -0.04 -0.04 1.69 1.57 1iycA13 LYS 30 HD3 0.07 0.23 0.10 -0.04 1.68 2.04 1iycA13 LYS 30 HE2 0.18 -0.04 0.02 -0.04 2.99 3.10 1iycA13 LYS 30 HE3 0.11 -0.05 -0.08 -0.04 2.99 2.94 1iycA13 SER 31 H -0.17 0.11 0.12 -0.55 8.46 7.98 1iycA13 SER 31 HA -0.29 0.12 0.39 -0.75 4.49 3.96 1iycA13 SER 31 HB2 -2.73 -0.18 0.10 -0.04 3.95 1.10 1iycA13 SER 31 HB3 -0.70 0.27 0.20 -0.04 3.93 3.67 1iycA13 PRO 32 HA 0.28 0.23 0.43 -0.51 4.44 4.86 1iycA13 PRO 32 HB2 0.10 0.01 0.03 -0.04 2.28 2.39 1iycA13 PRO 32 HB3 0.07 0.08 0.08 -0.04 2.02 2.21 1iycA13 PRO 32 HG2 0.12 0.01 -0.01 -0.04 2.03 2.10 1iycA13 PRO 32 HG3 0.04 0.08 0.04 -0.04 2.03 2.15 1iycA13 PRO 32 HD2 -1.27 0.08 0.22 -0.04 3.68 2.67 1iycA13 PRO 32 HD3 -0.23 0.22 0.12 -0.04 3.65 3.72 1iycA13 PHE 33 H -1.12 0.08 -0.53 -0.55 8.34 6.21 1iycA13 PHE 33 HA -0.06 0.13 0.52 -0.75 4.62 4.45 1iycA13 PHE 33 HB2 -0.09 0.04 -0.09 -0.04 3.15 2.97 1iycA13 PHE 33 HB3 -0.05 0.03 0.08 -0.04 3.06 3.08 1iycA13 PHE 33 HD2 -0.03 0.02 -0.09 -0.04 7.28 7.13 1iycA13 PHE 33 HE2 -0.00 0.03 0.02 -0.04 7.38 7.38 1iycA13 PHE 33 HZ 0.01 0.07 0.05 -0.04 7.32 7.41 1iycA13 ALA 34 H -0.67 0.37 -0.56 -0.55 8.40 6.99 1iycA13 ALA 34 HA -0.24 0.18 0.78 -0.75 4.34 4.31 1iycA13 ALA 34 HB3 -0.50 0.03 0.01 -0.04 1.41 0.91 1iycA13 PHE 35 H -0.18 0.13 -0.55 -0.55 8.34 7.18 1iycA13 PHE 35 HA -0.02 0.14 0.55 -0.75 4.62 4.53 1iycA13 PHE 35 HB2 -0.05 0.04 0.00 -0.04 3.15 3.11 1iycA13 PHE 35 HB3 -0.07 -0.05 0.15 -0.04 3.06 3.05 1iycA13 PHE 35 HD2 -0.09 -0.07 0.01 -0.04 7.28 7.10 1iycA13 PHE 35 HE2 -0.14 -0.04 -0.08 -0.04 7.38 7.07 1iycA13 PHE 35 HZ -0.09 -0.19 0.12 -0.04 7.32 7.13 1iycA13 SER 36 H 0.02 0.07 -0.15 -0.55 8.46 7.85 1iycA13 SER 36 HA 0.05 0.11 0.23 -0.75 4.49 4.13 1iycA13 SER 36 HB2 0.06 0.06 0.12 -0.04 3.95 4.15 1iycA13 SER 36 HB3 0.09 0.05 -0.38 -0.04 3.93 3.64