============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. TRP 1 1.040 -9.444 8.006 -5.470 -99.200 -91.000 TRP6 1 1.020 -8.177 6.759 -7.075 -99.200 -91.000 TYR 17 0.840 8.152 -5.797 4.339 -99.200 -91.000 PHE 21 1.000 10.707 -1.513 5.437 -99.200 -91.000 PHE 24 1.000 3.441 6.644 1.699 -99.200 -91.000 HIS 28 0.900 0.528 0.180 11.169 -99.200 -91.000 TYR 39 0.840 -2.716 2.850 9.070 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1c55A20 TRP 1 HA 0.01 -0.02 0.15 -0.75 4.62 4.00 1c55A20 TRP 1 HB2 0.01 -0.02 0.09 -0.04 3.23 3.27 1c55A20 TRP 1 HB3 0.01 -0.01 0.04 -0.04 3.23 3.23 1c55A20 TRP 1 HD1 0.01 -0.01 -0.06 -0.04 7.22 7.12 1c55A20 TRP 1 HE1 0.01 -0.03 -0.10 -0.04 10.20 10.04 1c55A20 TRP 1 HE3 0.01 0.01 -0.01 -0.04 7.59 7.56 1c55A20 TRP 1 HZ2 0.02 -0.01 -0.06 -0.04 7.44 7.34 1c55A20 TRP 1 HZ3 0.01 0.01 -0.03 -0.04 7.13 7.09 1c55A20 TRP 1 HH2 0.02 0.03 -0.04 -0.04 7.19 7.16 1c55A20 CYS 2 H -0.48 0.26 0.04 -0.55 8.50 7.77 1c55A20 CYS 2 HA -0.23 0.17 0.79 -0.75 4.58 4.56 1c55A20 CYS 2 HB2 -0.37 -0.09 0.06 -0.04 2.97 2.53 1c55A20 CYS 2 HB3 -1.31 0.04 -0.23 -0.04 2.97 1.43 1c55A20 SER 3 H -0.18 0.06 0.01 -0.55 8.46 7.81 1c55A20 SER 3 HA -0.07 0.21 0.77 -0.75 4.49 4.65 1c55A20 SER 3 HB2 -0.05 0.03 0.05 -0.04 3.95 3.93 1c55A20 SER 3 HB3 -0.06 0.13 -0.09 -0.04 3.93 3.87 1c55A20 THR 4 H -0.08 0.11 0.14 -0.55 8.28 7.90 1c55A20 THR 4 HA 0.08 0.16 0.55 -0.75 4.39 4.43 1c55A20 THR 4 HB -0.13 -0.04 0.49 -0.04 4.32 4.60 1c55A20 THR 4 HG23 -0.63 -0.01 0.06 -0.04 1.22 0.60 1c55A20 CYS 5 H 0.05 0.60 -0.13 -0.55 8.50 8.47 1c55A20 CYS 5 HA 0.03 0.17 0.94 -0.75 4.58 4.97 1c55A20 CYS 5 HB2 -0.14 0.04 0.01 -0.04 2.97 2.84 1c55A20 CYS 5 HB3 -0.12 0.10 -0.02 -0.04 2.97 2.89 1c55A20 LEU 6 H 0.05 0.41 0.25 -0.55 8.37 8.54 1c55A20 LEU 6 HA -0.03 0.15 0.65 -0.75 4.35 4.37 1c55A20 LEU 6 HB2 0.04 0.02 0.18 -0.04 1.64 1.83 1c55A20 LEU 6 HB3 0.00 -0.11 0.13 -0.04 1.64 1.63 1c55A20 LEU 6 HG 0.12 0.36 -0.02 -0.04 1.64 2.06 1c55A20 LEU 6 HD13 0.09 -0.04 -0.10 -0.04 0.93 0.84 1c55A20 LEU 6 HD23 0.08 -0.00 -0.31 -0.04 0.89 0.61 1c55A20 ASP 7 H -0.03 0.13 0.13 -0.55 8.40 8.09 1c55A20 ASP 7 HA 0.00 0.21 0.71 -0.75 4.63 4.80 1c55A20 ASP 7 HB2 -0.03 0.02 0.05 -0.04 2.71 2.71 1c55A20 ASP 7 HB3 -0.02 -0.01 0.07 -0.04 2.70 2.70 1c55A20 LEU 8 H 0.01 0.04 -0.24 -0.55 8.37 7.64 1c55A20 LEU 8 HA 0.02 0.18 0.92 -0.75 4.35 4.72 1c55A20 LEU 8 HB2 0.02 -0.05 0.08 -0.04 1.64 1.64 1c55A20 LEU 8 HB3 0.02 0.05 0.08 -0.04 1.64 1.75 1c55A20 LEU 8 HG -0.01 -0.17 -0.44 -0.04 1.64 0.98 1c55A20 LEU 8 HD13 -0.01 0.02 -0.01 -0.04 0.93 0.89 1c55A20 LEU 8 HD23 0.00 0.05 0.04 -0.04 0.89 0.94 1c55A20 ALA 9 H 0.03 0.07 0.15 -0.55 8.40 8.10 1c55A20 ALA 9 HA 0.04 0.34 0.68 -0.75 4.34 4.64 1c55A20 ALA 9 HB3 0.03 -0.01 0.16 -0.04 1.41 1.55 1c55A20 CYS 10 H 0.04 0.41 -0.09 -0.55 8.50 8.31 1c55A20 CYS 10 HA 0.05 0.15 0.68 -0.75 4.58 4.71 1c55A20 CYS 10 HB2 0.06 -0.16 -0.07 -0.04 2.97 2.76 1c55A20 CYS 10 HB3 0.06 0.07 -0.83 -0.04 2.97 2.23 1c55A20 GLY 11 H 0.04 0.10 0.02 -0.55 8.43 8.04 1c55A20 GLY 11 HA2 0.03 0.04 0.30 -0.51 4.01 3.87 1c55A20 GLY 11 HA3 0.03 0.25 0.73 -0.51 4.01 4.51 1c55A20 ALA 12 H 0.04 0.12 0.02 -0.55 8.40 8.03 1c55A20 ALA 12 HA 0.03 0.24 0.84 -0.75 4.34 4.70 1c55A20 ALA 12 HB3 0.03 -0.02 -0.03 -0.04 1.41 1.35 1c55A20 SER 13 H 0.02 0.27 0.13 -0.55 8.46 8.34 1c55A20 SER 13 HA 0.04 0.10 0.33 -0.75 4.49 4.20 1c55A20 SER 13 HB2 0.01 -0.03 0.12 -0.04 3.95 4.00 1c55A20 SER 13 HB3 -0.03 0.10 0.06 -0.04 3.93 4.02 1c55A20 ARG 14 H 0.06 0.05 -0.35 -0.55 8.46 7.66 1c55A20 ARG 14 HA 0.23 0.11 0.43 -0.75 4.34 4.36 1c55A20 ARG 14 HB2 0.08 0.05 0.07 -0.04 1.90 2.05 1c55A20 ARG 14 HB3 0.05 -0.07 0.07 -0.04 1.80 1.81 1c55A20 ARG 14 HG2 0.03 0.04 -0.04 -0.04 1.67 1.65 1c55A20 ARG 14 HG3 0.03 0.04 -0.35 -0.04 1.67 1.34 1c55A20 ARG 14 HD2 -0.02 0.04 -0.02 -0.04 3.22 3.17 1c55A20 ARG 14 HD3 0.11 -0.05 0.09 -0.04 3.22 3.34 1c55A20 GLU 15 H 0.05 0.05 -0.12 -0.55 8.60 8.04 1c55A20 GLU 15 HA 0.03 0.07 0.36 -0.75 4.29 3.98 1c55A20 GLU 15 HB2 0.03 -0.01 0.05 -0.04 2.09 2.12 1c55A20 GLU 15 HB3 0.04 -0.10 0.13 -0.04 1.99 2.02 1c55A20 GLU 15 HG2 0.03 -0.04 -0.29 -0.04 2.34 2.01 1c55A20 GLU 15 HG3 0.04 0.12 -0.26 -0.04 2.34 2.19 1c55A20 CYS 16 H 0.08 0.34 -0.25 -0.55 8.50 8.12 1c55A20 CYS 16 HA 0.08 0.11 0.55 -0.75 4.58 4.56 1c55A20 CYS 16 HB2 0.09 0.05 -0.05 -0.04 2.97 3.01 1c55A20 CYS 16 HB3 0.10 0.01 -0.04 -0.04 2.97 3.00 1c55A20 TYR 17 H 0.18 0.19 -0.42 -0.55 8.29 7.69 1c55A20 TYR 17 HA 0.03 0.02 0.50 -0.75 4.56 4.36 1c55A20 TYR 17 HB2 -0.03 0.08 0.14 -0.04 3.06 3.20 1c55A20 TYR 17 HB3 -0.02 -0.01 0.38 -0.04 2.98 3.29 1c55A20 TYR 17 HD2 -0.06 -0.07 0.03 -0.04 7.15 7.01 1c55A20 TYR 17 HE2 -0.91 0.01 -0.03 -0.04 6.85 5.87 1c55A20 ASP 18 H -0.06 0.50 0.05 -0.55 8.40 8.35 1c55A20 ASP 18 HA -0.32 0.01 0.32 -0.75 4.63 3.89 1c55A20 ASP 18 HB2 -0.10 0.10 0.16 -0.04 2.71 2.83 1c55A20 ASP 18 HB3 -0.06 0.03 -0.01 -0.04 2.70 2.62 1c55A20 PRO 19 HA -0.02 0.09 0.40 -0.51 4.44 4.40 1c55A20 PRO 19 HB2 0.01 -0.03 0.01 -0.04 2.28 2.22 1c55A20 PRO 19 HB3 -0.00 0.01 0.07 -0.04 2.02 2.06 1c55A20 PRO 19 HG2 0.06 -0.09 0.14 -0.04 2.03 2.10 1c55A20 PRO 19 HG3 0.03 0.18 0.18 -0.04 2.03 2.38 1c55A20 PRO 19 HD2 0.05 -0.15 -0.83 -0.04 3.68 2.72 1c55A20 PRO 19 HD3 -0.00 0.10 0.10 -0.04 3.65 3.81 1c55A20 CYS 20 H 0.10 0.45 -0.10 -0.55 8.50 8.41 1c55A20 CYS 20 HA 0.11 -0.07 0.30 -0.75 4.58 4.17 1c55A20 CYS 20 HB2 0.16 -0.03 0.07 -0.04 2.97 3.12 1c55A20 CYS 20 HB3 0.21 0.08 0.11 -0.04 2.97 3.33 1c55A20 PHE 21 H 0.31 0.55 -0.33 -0.55 8.34 8.32 1c55A20 PHE 21 HA 0.11 0.07 -0.17 -0.75 4.62 3.88 1c55A20 PHE 21 HB2 0.38 -0.03 0.09 -0.04 3.15 3.54 1c55A20 PHE 21 HB3 -0.04 0.07 0.00 -0.04 3.06 3.06 1c55A20 PHE 21 HD2 0.04 -0.08 0.00 -0.04 7.28 7.20 1c55A20 PHE 21 HE2 0.07 -0.08 0.02 -0.04 7.38 7.35 1c55A20 PHE 21 HZ 0.08 -0.05 0.01 -0.04 7.32 7.31 1c55A20 LYS 22 H 0.05 0.22 -0.62 -0.55 8.42 7.52 1c55A20 LYS 22 HA -0.17 0.04 0.55 -0.75 4.32 3.98 1c55A20 LYS 22 HB2 -0.03 0.29 0.33 -0.04 1.87 2.42 1c55A20 LYS 22 HB3 -0.08 -0.08 -0.01 -0.04 1.79 1.57 1c55A20 LYS 22 HG2 -0.08 -0.05 0.04 -0.04 1.46 1.33 1c55A20 LYS 22 HG3 -0.05 -0.02 -0.00 -0.04 1.46 1.34 1c55A20 LYS 22 HD2 -0.04 -0.02 -0.03 -0.04 1.69 1.57 1c55A20 LYS 22 HD3 -0.05 -0.04 -0.03 -0.04 1.68 1.51 1c55A20 LYS 22 HE2 -0.05 0.01 -0.01 -0.04 2.99 2.90 1c55A20 LYS 22 HE3 -0.03 -0.04 -0.02 -0.04 2.99 2.86 1c55A20 ALA 23 H -0.11 0.88 0.08 -0.55 8.40 8.70 1c55A20 ALA 23 HA -0.29 0.01 0.43 -0.75 4.34 3.74 1c55A20 ALA 23 HB3 -0.61 0.01 0.05 -0.04 1.41 0.82 1c55A20 PHE 24 H -0.20 0.27 0.06 -0.55 8.34 7.91 1c55A20 PHE 24 HA -0.03 0.12 0.61 -0.75 4.62 4.56 1c55A20 PHE 24 HB2 -0.01 0.13 0.00 -0.04 3.15 3.23 1c55A20 PHE 24 HB3 -0.02 -0.07 0.06 -0.04 3.06 2.99 1c55A20 PHE 24 HD2 -0.01 0.04 -0.05 -0.04 7.28 7.22 1c55A20 PHE 24 HE2 -0.02 0.01 -0.14 -0.04 7.38 7.19 1c55A20 PHE 24 HZ -0.03 0.04 -0.02 -0.04 7.32 7.27 1c55A20 GLY 25 H -0.02 0.26 -0.58 -0.55 8.43 7.55 1c55A20 GLY 25 HA2 -0.31 0.34 0.36 -0.51 4.01 3.89 1c55A20 GLY 25 HA3 -0.09 0.07 0.69 -0.51 4.01 4.18 1c55A20 ARG 26 H 0.10 0.26 -0.56 -0.55 8.46 7.71 1c55A20 ARG 26 HA 0.23 0.06 0.53 -0.75 4.34 4.40 1c55A20 ARG 26 HB2 0.07 0.05 0.05 -0.04 1.90 2.03 1c55A20 ARG 26 HB3 0.08 -0.08 -0.01 -0.04 1.80 1.74 1c55A20 ARG 26 HG2 0.10 0.01 -0.01 -0.04 1.67 1.73 1c55A20 ARG 26 HG3 0.05 0.06 -0.00 -0.04 1.67 1.74 1c55A20 ARG 26 HD2 0.02 0.03 0.02 -0.04 3.22 3.24 1c55A20 ARG 26 HD3 0.07 -0.04 0.01 -0.04 3.22 3.23 1c55A20 ALA 27 H 0.29 0.17 0.10 -0.55 8.40 8.41 1c55A20 ALA 27 HA 0.26 0.11 0.30 -0.75 4.34 4.26 1c55A20 ALA 27 HB3 0.08 0.01 0.13 -0.04 1.41 1.60 1c55A20 HIS 28 H 0.11 0.14 -0.94 -0.55 8.41 7.18 1c55A20 HIS 28 HA -0.09 0.09 0.62 -0.75 4.63 4.50 1c55A20 HIS 28 HB2 -0.13 -0.08 0.04 -0.04 3.26 3.05 1c55A20 HIS 28 HB3 -0.39 0.11 0.23 -0.04 3.20 3.11 1c55A20 HIS 28 HD2 -0.06 0.07 -0.10 -0.04 6.97 6.83 1c55A20 HIS 28 HE1 0.04 -0.02 -0.00 -0.04 7.75 7.73 1c55A20 GLY 29 H 0.10 0.30 0.15 -0.55 8.43 8.44 1c55A20 GLY 29 HA2 0.13 -0.03 0.83 -0.51 4.01 4.43 1c55A20 GLY 29 HA3 0.11 0.14 0.46 -0.51 4.01 4.22 1c55A20 LYS 30 H 0.14 0.89 0.44 -0.55 8.42 9.34 1c55A20 LYS 30 HA 0.10 0.11 0.76 -0.75 4.32 4.54 1c55A20 LYS 30 HB2 0.14 -0.01 -0.14 -0.04 1.87 1.82 1c55A20 LYS 30 HB3 0.08 0.01 -0.13 -0.04 1.79 1.71 1c55A20 LYS 30 HG2 0.07 -0.01 -0.04 -0.04 1.46 1.44 1c55A20 LYS 30 HG3 0.10 -0.01 0.13 -0.04 1.46 1.64 1c55A20 LYS 30 HD2 0.23 0.06 -0.08 -0.04 1.69 1.86 1c55A20 LYS 30 HD3 0.34 -0.16 -0.74 -0.04 1.68 1.08 1c55A20 LYS 30 HE2 0.05 -0.01 -0.14 -0.04 2.99 2.85 1c55A20 LYS 30 HE3 0.03 -0.02 -0.10 -0.04 2.99 2.86 1c55A20 CYS 31 H 0.07 0.17 0.09 -0.55 8.50 8.28 1c55A20 CYS 31 HA 0.07 0.18 0.63 -0.75 4.58 4.70 1c55A20 CYS 31 HB2 0.05 -0.20 0.00 -0.04 2.97 2.79 1c55A20 CYS 31 HB3 0.05 0.05 0.16 -0.04 2.97 3.19 1c55A20 MET 32 H 0.07 0.77 0.35 -0.55 8.47 9.11 1c55A20 MET 32 HA 0.06 0.14 0.91 -0.75 4.52 4.88 1c55A20 MET 32 HB2 0.06 -0.02 -0.18 -0.04 2.15 1.97 1c55A20 MET 32 HB3 0.08 0.07 -0.00 -0.04 2.03 2.13 1c55A20 MET 32 HG2 0.10 0.03 -0.12 -0.04 2.63 2.59 1c55A20 MET 32 HG3 0.06 -0.02 0.06 -0.04 2.56 2.62 1c55A20 MET 32 HE3 0.03 -0.01 -0.08 -0.04 2.10 2.01 1c55A20 ASN 33 H 0.07 0.18 0.13 -0.55 8.53 8.36 1c55A20 ASN 33 HA 0.08 0.05 0.32 -0.75 4.76 4.45 1c55A20 ASN 33 HB2 0.17 -0.06 -0.36 -0.04 2.88 2.59 1c55A20 ASN 33 HB3 0.19 0.09 0.13 -0.04 2.79 3.17 1c55A20 ASN 33 HD21 0.16 0.02 0.06 -0.04 7.03 7.24 1c55A20 ASN 33 HD22 0.04 0.01 0.01 -0.04 7.74 7.76 1c55A20 ASN 34 H 0.06 0.03 -0.51 -0.55 8.53 7.57 1c55A20 ASN 34 HA 0.05 -0.03 0.20 -0.75 4.76 4.22 1c55A20 ASN 34 HB2 0.06 0.30 0.16 -0.04 2.88 3.36 1c55A20 ASN 34 HB3 0.04 -0.05 0.13 -0.04 2.79 2.87 1c55A20 ASN 34 HD21 0.04 0.01 -0.04 -0.04 7.03 7.00 1c55A20 ASN 34 HD22 0.03 0.01 -0.09 -0.04 7.74 7.65 1c55A20 LYS 35 H 0.08 0.84 -0.56 -0.55 8.42 8.22 1c55A20 LYS 35 HA 0.06 0.17 0.89 -0.75 4.32 4.68 1c55A20 LYS 35 HB2 0.09 0.06 -0.02 -0.04 1.87 1.96 1c55A20 LYS 35 HB3 0.06 0.01 -0.03 -0.04 1.79 1.79 1c55A20 LYS 35 HG2 0.08 -0.00 -0.51 -0.04 1.46 0.99 1c55A20 LYS 35 HG3 0.13 -0.00 -0.10 -0.04 1.46 1.44 1c55A20 LYS 35 HD2 0.05 0.10 -0.09 -0.04 1.69 1.70 1c55A20 LYS 35 HD3 0.05 -0.05 -0.32 -0.04 1.68 1.32 1c55A20 LYS 35 HE2 0.11 -0.03 -0.09 -0.04 2.99 2.93 1c55A20 LYS 35 HE3 0.09 0.00 -0.06 -0.04 2.99 2.97 1c55A20 CYS 36 H 0.05 0.48 0.11 -0.55 8.50 8.60 1c55A20 CYS 36 HA 0.08 0.01 0.58 -0.75 4.58 4.49 1c55A20 CYS 36 HB2 0.07 -0.06 0.17 -0.04 2.97 3.10 1c55A20 CYS 36 HB3 0.09 0.02 0.02 -0.04 2.97 3.06 1c55A20 ARG 37 H 0.09 0.92 0.54 -0.55 8.46 9.46 1c55A20 ARG 37 HA 0.09 0.33 1.07 -0.75 4.34 5.07 1c55A20 ARG 37 HB2 0.08 0.03 0.16 -0.04 1.90 2.13 1c55A20 ARG 37 HB3 0.08 -0.02 0.01 -0.04 1.80 1.83 1c55A20 ARG 37 HG2 0.03 0.13 0.01 -0.04 1.67 1.80 1c55A20 ARG 37 HG3 0.06 0.00 -0.15 -0.04 1.67 1.54 1c55A20 ARG 37 HD2 0.05 -0.02 -0.09 -0.04 3.22 3.12 1c55A20 ARG 37 HD3 0.04 -0.04 -0.06 -0.04 3.22 3.12 1c55A20 CYS 38 H 0.07 0.52 0.33 -0.55 8.50 8.87 1c55A20 CYS 38 HA 0.06 0.11 1.07 -0.75 4.58 5.07 1c55A20 CYS 38 HB2 0.07 -0.03 -0.01 -0.04 2.97 2.95 1c55A20 CYS 38 HB3 0.00 0.12 -0.08 -0.04 2.97 2.98 1c55A20 TYR 39 H -0.50 0.58 0.31 -0.55 8.29 8.13 1c55A20 TYR 39 HA -0.20 0.10 0.86 -0.75 4.56 4.57 1c55A20 TYR 39 HB2 -0.12 -0.03 0.03 -0.04 3.06 2.89 1c55A20 TYR 39 HB3 -0.10 0.01 -0.18 -0.04 2.98 2.67 1c55A20 TYR 39 HD2 -0.12 -0.06 -0.19 -0.04 7.15 6.73 1c55A20 TYR 39 HE2 -0.19 -0.00 -0.13 -0.04 6.85 6.48 1c55A20 THR 40 H -0.08 0.12 0.07 -0.55 8.28 7.84 1c55A20 THR 40 HA -0.17 0.23 0.69 -0.75 4.39 4.39 1c55A20 THR 40 HB -0.08 0.03 0.05 -0.04 4.32 4.28 1c55A20 THR 40 HG23 -0.20 0.05 -0.34 -0.04 1.22 0.69