============================================================================= 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 9.437 9.563 -5.053 -99.200 -91.000 TRP6 1 1.020 9.072 7.740 -6.566 -99.200 -91.000 TYR 17 0.840 -8.819 -4.864 4.204 -99.200 -91.000 PHE 21 1.000 -8.385 -1.521 9.295 -99.200 -91.000 PHE 24 1.000 -0.905 4.938 3.981 -99.200 -91.000 HIS 28 0.900 -9.785 2.553 -2.689 -99.200 -91.000 TYR 39 0.840 -6.076 5.108 -4.090 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1c55A29 TRP 1 HA 0.01 -0.04 0.21 -0.75 4.62 4.04 1c55A29 TRP 1 HB2 0.01 -0.00 0.04 -0.04 3.23 3.23 1c55A29 TRP 1 HB3 0.01 -0.07 0.08 -0.04 3.23 3.21 1c55A29 TRP 1 HD1 0.00 0.02 -0.13 -0.04 7.22 7.07 1c55A29 TRP 1 HE1 -0.00 -0.01 -0.10 -0.04 10.20 10.05 1c55A29 TRP 1 HE3 0.01 0.02 -0.02 -0.04 7.59 7.56 1c55A29 TRP 1 HZ2 0.00 -0.00 -0.04 -0.04 7.44 7.36 1c55A29 TRP 1 HZ3 0.01 0.01 -0.03 -0.04 7.13 7.07 1c55A29 TRP 1 HH2 0.00 -0.01 -0.03 -0.04 7.19 7.11 1c55A29 CYS 2 H -0.28 0.06 0.02 -0.55 8.50 7.75 1c55A29 CYS 2 HA -0.56 0.07 0.42 -0.75 4.58 3.76 1c55A29 CYS 2 HB2 -0.50 -0.10 0.09 -0.04 2.97 2.42 1c55A29 CYS 2 HB3 -1.05 0.01 0.06 -0.04 2.97 1.95 1c55A29 SER 3 H -0.21 -0.01 0.06 -0.55 8.46 7.75 1c55A29 SER 3 HA -0.04 0.25 0.79 -0.75 4.49 4.73 1c55A29 SER 3 HB2 -0.06 0.02 0.02 -0.04 3.95 3.89 1c55A29 SER 3 HB3 -0.06 0.13 -0.14 -0.04 3.93 3.83 1c55A29 THR 4 H -0.18 0.07 0.14 -0.55 8.28 7.76 1c55A29 THR 4 HA -0.26 0.17 0.65 -0.75 4.39 4.19 1c55A29 THR 4 HB -0.83 0.17 0.34 -0.04 4.32 3.97 1c55A29 THR 4 HG23 -0.54 -0.01 0.04 -0.04 1.22 0.67 1c55A29 CYS 5 H 0.14 0.52 -0.11 -0.55 8.50 8.50 1c55A29 CYS 5 HA 0.05 0.16 1.02 -0.75 4.58 5.06 1c55A29 CYS 5 HB2 -0.01 0.05 -0.10 -0.04 2.97 2.87 1c55A29 CYS 5 HB3 -0.03 0.08 -0.01 -0.04 2.97 2.97 1c55A29 LEU 6 H 0.05 0.44 0.27 -0.55 8.37 8.59 1c55A29 LEU 6 HA -0.01 0.19 0.83 -0.75 4.35 4.60 1c55A29 LEU 6 HB2 0.02 0.05 0.15 -0.04 1.64 1.81 1c55A29 LEU 6 HB3 -0.03 -0.06 0.12 -0.04 1.64 1.63 1c55A29 LEU 6 HG 0.11 0.22 0.01 -0.04 1.64 1.94 1c55A29 LEU 6 HD13 0.02 -0.04 -0.04 -0.04 0.93 0.83 1c55A29 LEU 6 HD23 -0.03 0.00 -0.29 -0.04 0.89 0.53 1c55A29 ASP 7 H -0.02 0.15 0.13 -0.55 8.40 8.12 1c55A29 ASP 7 HA 0.01 0.17 0.55 -0.75 4.63 4.60 1c55A29 ASP 7 HB2 -0.01 0.01 0.10 -0.04 2.71 2.77 1c55A29 ASP 7 HB3 -0.01 -0.01 0.06 -0.04 2.70 2.70 1c55A29 LEU 8 H 0.00 -0.00 -0.57 -0.55 8.37 7.25 1c55A29 LEU 8 HA 0.01 0.18 0.89 -0.75 4.35 4.67 1c55A29 LEU 8 HB2 0.01 -0.02 -0.00 -0.04 1.64 1.58 1c55A29 LEU 8 HB3 0.01 0.02 0.05 -0.04 1.64 1.68 1c55A29 LEU 8 HG -0.01 -0.23 -0.28 -0.04 1.64 1.08 1c55A29 LEU 8 HD13 -0.00 0.01 -0.01 -0.04 0.93 0.89 1c55A29 LEU 8 HD23 0.00 0.06 -0.09 -0.04 0.89 0.81 1c55A29 ALA 9 H 0.02 0.08 0.14 -0.55 8.40 8.09 1c55A29 ALA 9 HA 0.02 0.17 0.81 -0.75 4.34 4.58 1c55A29 ALA 9 HB3 0.02 0.00 0.15 -0.04 1.41 1.54 1c55A29 CYS 10 H 0.02 0.45 0.06 -0.55 8.50 8.48 1c55A29 CYS 10 HA 0.03 0.10 0.64 -0.75 4.58 4.59 1c55A29 CYS 10 HB2 0.03 -0.02 -0.10 -0.04 2.97 2.84 1c55A29 CYS 10 HB3 0.03 0.02 -0.30 -0.04 2.97 2.68 1c55A29 GLY 11 H 0.03 0.13 -0.00 -0.55 8.43 8.04 1c55A29 GLY 11 HA2 0.02 0.04 0.31 -0.51 4.01 3.87 1c55A29 GLY 11 HA3 0.02 0.17 0.52 -0.51 4.01 4.21 1c55A29 ALA 12 H 0.02 0.20 0.06 -0.55 8.40 8.13 1c55A29 ALA 12 HA 0.01 0.24 0.94 -0.75 4.34 4.79 1c55A29 ALA 12 HB3 0.02 0.01 0.02 -0.04 1.41 1.41 1c55A29 SER 13 H 0.01 0.24 0.15 -0.55 8.46 8.32 1c55A29 SER 13 HA 0.06 0.13 0.40 -0.75 4.49 4.33 1c55A29 SER 13 HB2 -0.01 0.01 0.23 -0.04 3.95 4.14 1c55A29 SER 13 HB3 -0.04 0.06 0.08 -0.04 3.93 3.99 1c55A29 ARG 14 H -0.02 0.15 0.04 -0.55 8.46 8.08 1c55A29 ARG 14 HA -0.02 0.08 0.34 -0.75 4.34 3.99 1c55A29 ARG 14 HB2 -0.02 0.08 0.04 -0.04 1.90 1.96 1c55A29 ARG 14 HB3 -0.07 0.04 0.11 -0.04 1.80 1.84 1c55A29 ARG 14 HG2 -0.00 -0.26 0.01 -0.04 1.67 1.37 1c55A29 ARG 14 HG3 0.00 0.09 -0.17 -0.04 1.67 1.55 1c55A29 ARG 14 HD2 -0.01 0.05 -0.01 -0.04 3.22 3.20 1c55A29 ARG 14 HD3 -0.03 0.06 0.02 -0.04 3.22 3.22 1c55A29 GLU 15 H 0.04 -0.07 -0.90 -0.55 8.60 7.12 1c55A29 GLU 15 HA 0.04 0.09 0.39 -0.75 4.29 4.06 1c55A29 GLU 15 HB2 0.02 -0.02 0.03 -0.04 2.09 2.08 1c55A29 GLU 15 HB3 0.03 0.10 0.14 -0.04 1.99 2.22 1c55A29 GLU 15 HG2 0.03 0.10 -0.21 -0.04 2.34 2.22 1c55A29 GLU 15 HG3 0.03 0.01 -0.06 -0.04 2.34 2.27 1c55A29 CYS 16 H 0.06 0.43 0.07 -0.55 8.50 8.52 1c55A29 CYS 16 HA 0.04 0.08 0.54 -0.75 4.58 4.49 1c55A29 CYS 16 HB2 0.06 0.06 0.14 -0.04 2.97 3.19 1c55A29 CYS 16 HB3 0.05 -0.02 -0.05 -0.04 2.97 2.91 1c55A29 TYR 17 H 0.18 0.56 -0.15 -0.55 8.29 8.33 1c55A29 TYR 17 HA 0.03 0.03 0.36 -0.75 4.56 4.23 1c55A29 TYR 17 HB2 -0.00 -0.02 -0.02 -0.04 3.06 2.97 1c55A29 TYR 17 HB3 -0.01 -0.07 0.03 -0.04 2.98 2.89 1c55A29 TYR 17 HD2 -0.03 0.04 -0.27 -0.04 7.15 6.85 1c55A29 TYR 17 HE2 -0.23 0.02 -0.04 -0.04 6.85 6.55 1c55A29 ASP 18 H 0.25 0.34 -0.21 -0.55 8.40 8.24 1c55A29 ASP 18 HA 0.31 -0.01 0.34 -0.75 4.63 4.52 1c55A29 ASP 18 HB2 0.15 -0.05 0.14 -0.04 2.71 2.91 1c55A29 ASP 18 HB3 0.11 0.22 0.17 -0.04 2.70 3.15 1c55A29 PRO 19 HA -0.05 0.08 0.37 -0.51 4.44 4.34 1c55A29 PRO 19 HB2 -0.06 -0.01 0.00 -0.04 2.28 2.17 1c55A29 PRO 19 HB3 -0.03 0.03 0.07 -0.04 2.02 2.04 1c55A29 PRO 19 HG2 0.01 0.07 0.14 -0.04 2.03 2.21 1c55A29 PRO 19 HG3 0.02 0.11 0.16 -0.04 2.03 2.28 1c55A29 PRO 19 HD2 0.08 -0.20 -0.92 -0.04 3.68 2.60 1c55A29 PRO 19 HD3 0.06 0.20 0.11 -0.04 3.65 3.97 1c55A29 CYS 20 H -0.03 0.48 -0.06 -0.55 8.50 8.34 1c55A29 CYS 20 HA -0.16 -0.05 0.23 -0.75 4.58 3.85 1c55A29 CYS 20 HB2 0.02 0.02 0.03 -0.04 2.97 3.01 1c55A29 CYS 20 HB3 -0.04 0.09 0.00 -0.04 2.97 2.98 1c55A29 PHE 21 H -0.01 0.33 -1.00 -0.55 8.34 7.11 1c55A29 PHE 21 HA -0.19 -0.01 0.05 -0.75 4.62 3.71 1c55A29 PHE 21 HB2 -0.56 -0.03 0.05 -0.04 3.15 2.57 1c55A29 PHE 21 HB3 -0.17 0.26 0.16 -0.04 3.06 3.27 1c55A29 PHE 21 HD2 -0.07 0.07 0.05 -0.04 7.28 7.29 1c55A29 PHE 21 HE2 -0.00 -0.02 0.01 -0.04 7.38 7.32 1c55A29 PHE 21 HZ 0.00 -0.04 -0.01 -0.04 7.32 7.23 1c55A29 LYS 22 H -0.13 0.49 0.07 -0.55 8.42 8.30 1c55A29 LYS 22 HA -0.56 0.05 0.48 -0.75 4.32 3.53 1c55A29 LYS 22 HB2 -0.16 -0.00 0.07 -0.04 1.87 1.74 1c55A29 LYS 22 HB3 -0.21 -0.06 0.12 -0.04 1.79 1.61 1c55A29 LYS 22 HG2 -0.31 -0.09 0.03 -0.04 1.46 1.05 1c55A29 LYS 22 HG3 0.00 0.19 0.12 -0.04 1.46 1.73 1c55A29 LYS 22 HD2 0.05 -0.05 0.01 -0.04 1.69 1.66 1c55A29 LYS 22 HD3 -0.08 -0.03 0.02 -0.04 1.68 1.55 1c55A29 LYS 22 HE2 -0.39 0.01 -0.03 -0.04 2.99 2.54 1c55A29 LYS 22 HE3 0.00 -0.05 0.00 -0.04 2.99 2.91 1c55A29 ALA 23 H -0.28 0.40 -0.63 -0.55 8.40 7.34 1c55A29 ALA 23 HA -0.36 0.09 0.55 -0.75 4.34 3.87 1c55A29 ALA 23 HB3 -0.88 0.03 -0.08 -0.04 1.41 0.44 1c55A29 PHE 24 H -0.53 0.30 0.03 -0.55 8.34 7.58 1c55A29 PHE 24 HA -0.06 0.13 0.58 -0.75 4.62 4.52 1c55A29 PHE 24 HB2 -0.07 0.13 0.03 -0.04 3.15 3.20 1c55A29 PHE 24 HB3 -0.05 -0.06 0.10 -0.04 3.06 3.01 1c55A29 PHE 24 HD2 -0.07 0.06 -0.06 -0.04 7.28 7.16 1c55A29 PHE 24 HE2 -0.06 0.02 -0.11 -0.04 7.38 7.18 1c55A29 PHE 24 HZ -0.06 0.04 -0.21 -0.04 7.32 7.04 1c55A29 GLY 25 H -0.14 0.17 -0.66 -0.55 8.43 7.25 1c55A29 GLY 25 HA2 -0.20 0.16 0.38 -0.51 4.01 3.84 1c55A29 GLY 25 HA3 -0.02 0.03 0.54 -0.51 4.01 4.04 1c55A29 ARG 26 H 0.09 0.34 -0.77 -0.55 8.46 7.57 1c55A29 ARG 26 HA 0.09 0.09 0.68 -0.75 4.34 4.44 1c55A29 ARG 26 HB2 0.07 0.04 0.10 -0.04 1.90 2.06 1c55A29 ARG 26 HB3 0.07 -0.01 -0.03 -0.04 1.80 1.79 1c55A29 ARG 26 HG2 0.07 0.03 -0.05 -0.04 1.67 1.67 1c55A29 ARG 26 HG3 0.06 0.03 -0.03 -0.04 1.67 1.68 1c55A29 ARG 26 HD2 0.09 0.02 -0.00 -0.04 3.22 3.28 1c55A29 ARG 26 HD3 0.06 -0.01 -0.02 -0.04 3.22 3.21 1c55A29 ALA 27 H -0.01 0.21 0.00 -0.55 8.40 8.05 1c55A29 ALA 27 HA -0.07 0.01 0.08 -0.75 4.34 3.61 1c55A29 ALA 27 HB3 -0.64 0.02 0.12 -0.04 1.41 0.87 1c55A29 HIS 28 H -0.00 0.57 -0.02 -0.55 8.41 8.41 1c55A29 HIS 28 HA -0.09 0.12 0.78 -0.75 4.63 4.68 1c55A29 HIS 28 HB2 -0.06 -0.04 -0.36 -0.04 3.26 2.76 1c55A29 HIS 28 HB3 -0.23 0.08 0.15 -0.04 3.20 3.15 1c55A29 HIS 28 HD2 0.02 0.02 0.02 -0.04 6.97 6.99 1c55A29 HIS 28 HE1 0.16 -0.02 -0.02 -0.04 7.75 7.83 1c55A29 GLY 29 H 0.00 0.21 0.07 -0.55 8.43 8.17 1c55A29 GLY 29 HA2 -0.63 0.08 0.92 -0.51 4.01 3.87 1c55A29 GLY 29 HA3 -0.16 -0.00 0.14 -0.51 4.01 3.48 1c55A29 LYS 30 H 0.02 0.78 0.38 -0.55 8.42 9.05 1c55A29 LYS 30 HA 0.07 0.20 0.86 -0.75 4.32 4.70 1c55A29 LYS 30 HB2 0.08 0.04 0.09 -0.04 1.87 2.04 1c55A29 LYS 30 HB3 0.06 -0.13 0.16 -0.04 1.79 1.84 1c55A29 LYS 30 HG2 0.19 0.08 -0.45 -0.04 1.46 1.24 1c55A29 LYS 30 HG3 0.25 0.04 -0.08 -0.04 1.46 1.63 1c55A29 LYS 30 HD2 0.07 0.02 -0.05 -0.04 1.69 1.69 1c55A29 LYS 30 HD3 0.04 -0.01 -0.01 -0.04 1.68 1.67 1c55A29 LYS 30 HE2 0.05 -0.00 0.02 -0.04 2.99 3.01 1c55A29 LYS 30 HE3 0.07 -0.04 0.09 -0.04 2.99 3.06 1c55A29 CYS 31 H 0.04 0.18 0.07 -0.55 8.50 8.23 1c55A29 CYS 31 HA 0.02 0.31 0.79 -0.75 4.58 4.95 1c55A29 CYS 31 HB2 0.03 -0.01 -0.14 -0.04 2.97 2.81 1c55A29 CYS 31 HB3 0.03 -0.00 0.16 -0.04 2.97 3.12 1c55A29 MET 32 H 0.01 0.39 0.13 -0.55 8.47 8.45 1c55A29 MET 32 HA 0.02 0.05 0.67 -0.75 4.52 4.50 1c55A29 MET 32 HB2 -0.03 -0.02 0.09 -0.04 2.15 2.16 1c55A29 MET 32 HB3 -0.05 0.04 0.02 -0.04 2.03 2.00 1c55A29 MET 32 HG2 0.00 -0.01 0.05 -0.04 2.63 2.63 1c55A29 MET 32 HG3 -0.02 -0.02 -0.02 -0.04 2.56 2.46 1c55A29 MET 32 HE3 0.04 0.00 -0.02 -0.04 2.10 2.08 1c55A29 ASN 33 H 0.04 0.19 0.20 -0.55 8.53 8.41 1c55A29 ASN 33 HA 0.05 0.04 0.34 -0.75 4.76 4.44 1c55A29 ASN 33 HB2 0.06 0.18 -0.50 -0.04 2.88 2.58 1c55A29 ASN 33 HB3 0.08 0.03 0.23 -0.04 2.79 3.09 1c55A29 ASN 33 HD21 0.09 0.02 0.04 -0.04 7.03 7.14 1c55A29 ASN 33 HD22 0.12 0.00 0.01 -0.04 7.74 7.84 1c55A29 ASN 34 H 0.03 0.14 -0.26 -0.55 8.53 7.89 1c55A29 ASN 34 HA 0.03 -0.02 0.25 -0.75 4.76 4.26 1c55A29 ASN 34 HB2 0.03 0.30 0.21 -0.04 2.88 3.39 1c55A29 ASN 34 HB3 0.02 -0.05 0.13 -0.04 2.79 2.85 1c55A29 ASN 34 HD21 0.03 0.01 -0.01 -0.04 7.03 7.01 1c55A29 ASN 34 HD22 0.03 0.01 -0.07 -0.04 7.74 7.67 1c55A29 LYS 35 H 0.02 0.35 -1.08 -0.55 8.42 7.16 1c55A29 LYS 35 HA 0.02 0.13 0.92 -0.75 4.32 4.63 1c55A29 LYS 35 HB2 0.01 0.22 0.05 -0.04 1.87 2.11 1c55A29 LYS 35 HB3 0.01 0.04 -0.01 -0.04 1.79 1.78 1c55A29 LYS 35 HG2 0.03 0.01 -0.31 -0.04 1.46 1.15 1c55A29 LYS 35 HG3 0.03 -0.03 -0.07 -0.04 1.46 1.35 1c55A29 LYS 35 HD2 0.02 0.10 -0.16 -0.04 1.69 1.61 1c55A29 LYS 35 HD3 0.02 0.04 -0.29 -0.04 1.68 1.41 1c55A29 LYS 35 HE2 0.02 -0.07 -0.18 -0.04 2.99 2.72 1c55A29 LYS 35 HE3 0.03 -0.01 -0.12 -0.04 2.99 2.85 1c55A29 CYS 36 H 0.02 0.50 0.17 -0.55 8.50 8.64 1c55A29 CYS 36 HA 0.02 0.31 0.76 -0.75 4.58 4.92 1c55A29 CYS 36 HB2 0.03 0.07 0.10 -0.04 2.97 3.12 1c55A29 CYS 36 HB3 0.03 -0.02 -0.06 -0.04 2.97 2.88 1c55A29 ARG 37 H 0.01 0.43 0.20 -0.55 8.46 8.55 1c55A29 ARG 37 HA -0.01 0.24 1.08 -0.75 4.34 4.90 1c55A29 ARG 37 HB2 -0.04 -0.01 -0.03 -0.04 1.90 1.78 1c55A29 ARG 37 HB3 -0.01 -0.14 0.12 -0.04 1.80 1.72 1c55A29 ARG 37 HG2 -0.10 0.42 0.16 -0.04 1.67 2.10 1c55A29 ARG 37 HG3 -0.13 -0.08 -0.02 -0.04 1.67 1.40 1c55A29 ARG 37 HD2 -0.02 -0.09 -0.07 -0.04 3.22 3.00 1c55A29 ARG 37 HD3 0.01 0.03 -0.38 -0.04 3.22 2.83 1c55A29 CYS 38 H -0.07 0.45 0.25 -0.55 8.50 8.58 1c55A29 CYS 38 HA -0.41 0.10 1.09 -0.75 4.58 4.61 1c55A29 CYS 38 HB2 0.01 -0.02 0.04 -0.04 2.97 2.96 1c55A29 CYS 38 HB3 -0.13 0.13 -0.03 -0.04 2.97 2.91 1c55A29 TYR 39 H -1.17 0.54 0.36 -0.55 8.29 7.48 1c55A29 TYR 39 HA -0.24 0.10 0.94 -0.75 4.56 4.61 1c55A29 TYR 39 HB2 -0.14 0.05 0.01 -0.04 3.06 2.94 1c55A29 TYR 39 HB3 -0.16 -0.01 -0.06 -0.04 2.98 2.71 1c55A29 TYR 39 HD2 -0.16 0.00 -0.07 -0.04 7.15 6.89 1c55A29 TYR 39 HE2 -0.49 -0.05 -0.06 -0.04 6.85 6.21 1c55A29 THR 40 H -0.06 0.11 0.08 -0.55 8.28 7.86 1c55A29 THR 40 HA 0.05 0.24 0.72 -0.75 4.39 4.65 1c55A29 THR 40 HB -0.03 0.08 -0.11 -0.04 4.32 4.23 1c55A29 THR 40 HG23 -0.12 0.01 0.04 -0.04 1.22 1.11