============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TRP 9 1.040 4.551 -14.347 -3.914 -99.200 -91.000 TRP6 9 1.020 5.599 -13.906 -1.849 -99.200 -91.000 TYR 14 0.840 2.466 -9.650 -0.592 -99.200 -91.000 TYR 27 0.840 2.234 6.428 6.446 -99.200 -91.000 HIS 31 0.900 -5.458 4.241 -1.666 -99.200 -91.000 PHE 35 1.000 1.027 -0.996 -14.610 -99.200 -91.000 TRP 41 1.040 0.200 4.742 -4.358 -99.200 -91.000 TRP6 41 1.020 1.276 6.826 -4.507 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1p00A7 ASP 1 HA 0.22 0.02 0.29 -0.75 4.63 4.41 1p00A7 ASP 1 HB2 0.27 -0.02 -0.04 -0.04 2.71 2.89 1p00A7 ASP 1 HB3 0.56 -0.01 -0.23 -0.04 2.70 2.98 1p00A7 LYS 2 H 0.11 0.58 0.13 -0.55 8.42 8.68 1p00A7 LYS 2 HA -0.00 0.18 0.89 -0.75 4.32 4.63 1p00A7 LYS 2 HB2 0.05 0.05 -0.02 -0.04 1.87 1.90 1p00A7 LYS 2 HB3 -0.47 -0.07 0.12 -0.04 1.79 1.33 1p00A7 LYS 2 HG2 -0.20 0.00 -0.09 -0.04 1.46 1.13 1p00A7 LYS 2 HG3 -0.29 -0.01 -0.46 -0.04 1.46 0.65 1p00A7 LYS 2 HD2 -0.09 -0.03 0.06 -0.04 1.69 1.58 1p00A7 LYS 2 HD3 0.06 -0.01 -0.01 -0.04 1.68 1.68 1p00A7 LYS 2 HE2 -0.09 0.14 -0.05 -0.04 2.99 2.95 1p00A7 LYS 2 HE3 -0.01 -0.02 0.00 -0.04 2.99 2.92 1p00A7 LEU 3 H -0.49 0.22 0.15 -0.55 8.37 7.70 1p00A7 LEU 3 HA -1.06 0.14 0.75 -0.75 4.35 3.42 1p00A7 LEU 3 HB2 -2.83 -0.00 0.03 -0.04 1.64 -1.19 1p00A7 LEU 3 HB3 -0.78 0.02 0.14 -0.04 1.64 0.99 1p00A7 LEU 3 HG -0.70 -0.04 -0.04 -0.04 1.64 0.83 1p00A7 LEU 3 HD13 -0.32 0.01 -0.32 -0.04 0.93 0.26 1p00A7 LEU 3 HD23 -1.01 0.01 0.02 -0.04 0.89 -0.13 1p00A7 ILE 4 H -0.41 0.39 0.36 -0.55 8.25 8.04 1p00A7 ILE 4 HA -0.19 0.23 0.96 -0.75 4.18 4.43 1p00A7 ILE 4 HB -0.11 0.01 0.04 -0.04 1.89 1.79 1p00A7 ILE 4 HG12 -0.21 0.04 -0.01 -0.04 1.49 1.28 1p00A7 ILE 4 HG13 -0.14 -0.01 -0.19 -0.04 1.21 0.84 1p00A7 ILE 4 HG23 -0.22 0.01 -0.21 -0.04 0.93 0.47 1p00A7 ILE 4 HD13 -0.10 -0.01 -0.14 -0.04 0.88 0.59 1p00A7 GLY 5 H -0.25 0.15 0.23 -0.55 8.43 8.01 1p00A7 GLY 5 HA2 -0.09 0.06 0.32 -0.51 4.01 3.78 1p00A7 GLY 5 HA3 -0.06 0.26 0.55 -0.51 4.01 4.25 1p00A7 SER 6 H 0.01 0.79 0.24 -0.55 8.46 8.96 1p00A7 SER 6 HA 0.03 -0.05 0.96 -0.75 4.49 4.68 1p00A7 SER 6 HB2 0.04 0.05 -0.25 -0.04 3.95 3.76 1p00A7 SER 6 HB3 0.07 -0.03 -0.04 -0.04 3.93 3.89 1p00A7 CYS 7 H 0.07 1.01 0.27 -0.55 8.50 9.30 1p00A7 CYS 7 HA 0.06 -0.13 0.32 -0.75 4.58 4.08 1p00A7 CYS 7 HB2 0.08 0.10 0.19 -0.04 2.97 3.30 1p00A7 CYS 7 HB3 0.05 -0.04 0.20 -0.04 2.97 3.14 1p00A7 VAL 8 H 0.24 0.18 -0.89 -0.55 8.24 7.22 1p00A7 VAL 8 HA 0.21 0.21 0.96 -0.75 4.13 4.75 1p00A7 VAL 8 HB 0.09 -0.07 -0.07 -0.04 2.12 2.03 1p00A7 VAL 8 HG13 0.07 0.00 -0.03 -0.04 0.97 0.97 1p00A7 VAL 8 HG23 0.09 0.01 -0.26 -0.04 0.95 0.75 1p00A7 TRP 9 H 0.17 0.19 0.13 -0.55 7.97 7.91 1p00A7 TRP 9 HA -0.73 0.03 0.49 -0.75 4.62 3.66 1p00A7 TRP 9 HB2 -0.38 0.02 0.12 -0.04 3.23 2.94 1p00A7 TRP 9 HB3 -0.16 0.03 0.14 -0.04 3.23 3.20 1p00A7 TRP 9 HD1 -0.09 0.01 -0.05 -0.04 7.22 7.04 1p00A7 TRP 9 HE1 -0.07 0.02 -0.03 -0.04 10.20 10.08 1p00A7 TRP 9 HE3 -1.12 -0.04 0.05 -0.04 7.59 6.45 1p00A7 TRP 9 HZ2 -0.05 0.02 -0.00 -0.04 7.44 7.36 1p00A7 TRP 9 HZ3 -0.06 0.01 0.02 -0.04 7.13 7.06 1p00A7 TRP 9 HH2 -0.03 0.03 0.01 -0.04 7.19 7.15 1p00A7 GLY 10 H -1.00 0.17 0.16 -0.55 8.43 7.21 1p00A7 GLY 10 HA2 -0.84 0.02 0.36 -0.51 4.01 3.04 1p00A7 GLY 10 HA3 -0.42 0.22 0.85 -0.51 4.01 4.15 1p00A7 ALA 11 H -0.15 0.27 -0.39 -0.55 8.40 7.58 1p00A7 ALA 11 HA -0.08 0.07 0.36 -0.75 4.34 3.93 1p00A7 ALA 11 HB3 0.02 0.05 -0.06 -0.04 1.41 1.38 1p00A7 VAL 12 H -0.05 0.16 0.11 -0.55 8.24 7.91 1p00A7 VAL 12 HA -0.05 0.14 0.55 -0.75 4.13 4.01 1p00A7 VAL 12 HB -0.04 0.01 0.19 -0.04 2.12 2.24 1p00A7 VAL 12 HG13 -0.03 0.01 0.12 -0.04 0.97 1.03 1p00A7 VAL 12 HG23 -0.06 0.03 0.07 -0.04 0.95 0.94 1p00A7 ASN 13 H 0.03 0.38 -0.95 -0.55 8.53 7.45 1p00A7 ASN 13 HA 0.02 0.13 0.33 -0.75 4.76 4.48 1p00A7 ASN 13 HB2 -0.03 -0.00 0.35 -0.04 2.88 3.15 1p00A7 ASN 13 HB3 -0.02 0.25 0.25 -0.04 2.79 3.22 1p00A7 ASN 13 HD21 -0.03 0.21 -0.17 -0.04 7.03 7.00 1p00A7 ASN 13 HD22 -0.03 -0.05 -0.17 -0.04 7.74 7.45 1p00A7 TYR 14 H 0.17 0.18 0.13 -0.55 8.29 8.21 1p00A7 TYR 14 HA 0.06 0.25 0.55 -0.75 4.56 4.66 1p00A7 TYR 14 HB2 0.12 0.07 0.17 -0.04 3.06 3.38 1p00A7 TYR 14 HB3 0.15 0.00 0.13 -0.04 2.98 3.23 1p00A7 TYR 14 HD2 0.23 0.10 -0.13 -0.04 7.15 7.31 1p00A7 TYR 14 HE2 0.08 0.10 -0.23 -0.04 6.85 6.75 1p00A7 THR 15 H -0.07 0.41 0.19 -0.55 8.28 8.26 1p00A7 THR 15 HA -0.26 0.13 0.57 -0.75 4.39 4.07 1p00A7 THR 15 HB -0.09 -0.13 -0.06 -0.04 4.32 4.00 1p00A7 THR 15 HG23 -0.07 0.08 -0.16 -0.04 1.22 1.03 1p00A7 SER 16 H -0.83 0.20 -0.06 -0.55 8.46 7.23 1p00A7 SER 16 HA -0.10 0.16 0.48 -0.75 4.49 4.27 1p00A7 SER 16 HB2 -0.22 0.03 0.08 -0.04 3.95 3.79 1p00A7 SER 16 HB3 -0.19 -0.04 0.09 -0.04 3.93 3.76 1p00A7 ASN 17 H -0.15 0.12 -0.17 -0.55 8.53 7.78 1p00A7 ASN 17 HA -0.03 0.20 0.61 -0.75 4.76 4.78 1p00A7 ASN 17 HB2 -0.05 0.04 0.09 -0.04 2.88 2.91 1p00A7 ASN 17 HB3 -0.02 -0.06 0.14 -0.04 2.79 2.81 1p00A7 ASN 17 HD21 -0.01 -0.02 0.01 -0.04 7.03 6.97 1p00A7 ASN 17 HD22 -0.01 0.06 -0.01 -0.04 7.74 7.73 1p00A7 CYS 18 H -0.04 0.63 -0.72 -0.55 8.50 7.82 1p00A7 CYS 18 HA -0.04 0.06 0.13 -0.75 4.58 3.96 1p00A7 CYS 18 HB2 -0.02 0.27 -0.03 -0.04 2.97 3.15 1p00A7 CYS 18 HB3 0.02 -0.06 -0.14 -0.04 2.97 2.76 1p00A7 ARG 19 H 0.02 0.17 -0.30 -0.55 8.46 7.79 1p00A7 ARG 19 HA 0.05 0.01 0.15 -0.75 4.34 3.79 1p00A7 ARG 19 HB2 0.05 0.30 0.16 -0.04 1.90 2.37 1p00A7 ARG 19 HB3 0.03 -0.05 0.05 -0.04 1.80 1.78 1p00A7 ARG 19 HG2 0.03 0.05 -0.20 -0.04 1.67 1.51 1p00A7 ARG 19 HG3 0.05 -0.16 0.11 -0.04 1.67 1.62 1p00A7 ARG 19 HD2 0.02 -0.01 0.03 -0.04 3.22 3.23 1p00A7 ARG 19 HD3 0.02 0.06 0.04 -0.04 3.22 3.31 1p00A7 ALA 20 H 0.01 0.04 -0.28 -0.55 8.40 7.63 1p00A7 ALA 20 HA 0.02 0.10 0.37 -0.75 4.34 4.08 1p00A7 ALA 20 HB3 0.00 0.01 0.04 -0.04 1.41 1.43 1p00A7 GLU 21 H -0.01 0.70 -0.14 -0.55 8.60 8.61 1p00A7 GLU 21 HA 0.01 0.05 0.36 -0.75 4.29 3.96 1p00A7 GLU 21 HB2 -0.03 0.05 -0.03 -0.04 2.09 2.04 1p00A7 GLU 21 HB3 -0.02 0.02 -0.05 -0.04 1.99 1.90 1p00A7 GLU 21 HG2 -0.04 0.21 -0.15 -0.04 2.34 2.31 1p00A7 GLU 21 HG3 -0.07 -0.08 -0.20 -0.04 2.34 1.95 1p00A7 CYS 22 H 0.02 0.54 -0.22 -0.55 8.50 8.29 1p00A7 CYS 22 HA 0.12 0.02 0.43 -0.75 4.58 4.40 1p00A7 CYS 22 HB2 0.05 0.18 0.04 -0.04 2.97 3.20 1p00A7 CYS 22 HB3 -0.01 -0.08 0.10 -0.04 2.97 2.94 1p00A7 LYS 23 H 0.07 0.42 -0.29 -0.55 8.42 8.07 1p00A7 LYS 23 HA 0.09 0.16 0.42 -0.75 4.32 4.23 1p00A7 LYS 23 HB2 0.04 0.05 0.12 -0.04 1.87 2.05 1p00A7 LYS 23 HB3 0.04 -0.04 -0.00 -0.04 1.79 1.74 1p00A7 LYS 23 HG2 0.06 0.23 -0.05 -0.04 1.46 1.66 1p00A7 LYS 23 HG3 0.06 0.07 -0.02 -0.04 1.46 1.53 1p00A7 LYS 23 HD2 0.03 -0.11 -0.08 -0.04 1.69 1.49 1p00A7 LYS 23 HD3 0.03 -0.02 -0.02 -0.04 1.68 1.62 1p00A7 LYS 23 HE2 0.03 0.22 0.06 -0.04 2.99 3.26 1p00A7 LYS 23 HE3 0.04 -0.13 0.04 -0.04 2.99 2.89 1p00A7 ARG 24 H 0.06 0.27 -0.54 -0.55 8.46 7.70 1p00A7 ARG 24 HA 0.02 0.01 0.34 -0.75 4.34 3.96 1p00A7 ARG 24 HB2 0.04 0.25 0.17 -0.04 1.90 2.32 1p00A7 ARG 24 HB3 0.02 -0.07 0.01 -0.04 1.80 1.73 1p00A7 ARG 24 HG2 0.02 -0.07 0.01 -0.04 1.67 1.59 1p00A7 ARG 24 HG3 0.02 0.34 0.11 -0.04 1.67 2.09 1p00A7 ARG 24 HD2 0.01 -0.09 -0.08 -0.04 3.22 3.01 1p00A7 ARG 24 HD3 0.01 -0.04 0.09 -0.04 3.22 3.23 1p00A7 ARG 25 H 0.10 0.24 -0.19 -0.55 8.46 8.06 1p00A7 ARG 25 HA 0.01 0.03 0.46 -0.75 4.34 4.09 1p00A7 ARG 25 HB2 0.30 0.06 0.17 -0.04 1.90 2.38 1p00A7 ARG 25 HB3 0.00 -0.03 -0.03 -0.04 1.80 1.71 1p00A7 ARG 25 HG2 0.17 -0.04 0.01 -0.04 1.67 1.77 1p00A7 ARG 25 HG3 0.07 -0.01 0.02 -0.04 1.67 1.70 1p00A7 ARG 25 HD2 0.09 0.07 0.09 -0.04 3.22 3.44 1p00A7 ARG 25 HD3 0.16 -0.06 0.01 -0.04 3.22 3.30 1p00A7 GLY 26 H 0.03 0.31 0.03 -0.55 8.43 8.25 1p00A7 GLY 26 HA2 -0.05 0.12 0.20 -0.51 4.01 3.78 1p00A7 GLY 26 HA3 -0.15 0.10 0.77 -0.51 4.01 4.22 1p00A7 TYR 27 H 0.13 0.30 0.14 -0.55 8.29 8.31 1p00A7 TYR 27 HA 0.02 0.16 0.80 -0.75 4.56 4.78 1p00A7 TYR 27 HB2 0.03 -0.03 -0.09 -0.04 3.06 2.93 1p00A7 TYR 27 HB3 0.04 0.03 0.00 -0.04 2.98 3.02 1p00A7 TYR 27 HD2 0.02 0.16 0.05 -0.04 7.15 7.34 1p00A7 TYR 27 HE2 0.01 -0.00 -0.04 -0.04 6.85 6.77 1p00A7 LYS 28 H 0.16 0.21 0.20 -0.55 8.42 8.44 1p00A7 LYS 28 HA 0.05 0.06 0.37 -0.75 4.32 4.05 1p00A7 LYS 28 HB2 0.08 0.11 0.01 -0.04 1.87 2.04 1p00A7 LYS 28 HB3 0.04 -0.06 0.02 -0.04 1.79 1.76 1p00A7 LYS 28 HG2 0.07 0.01 0.13 -0.04 1.46 1.64 1p00A7 LYS 28 HG3 0.05 -0.01 0.00 -0.04 1.46 1.46 1p00A7 LYS 28 HD2 0.03 0.03 -0.02 -0.04 1.69 1.69 1p00A7 LYS 28 HD3 0.02 0.01 0.01 -0.04 1.68 1.68 1p00A7 LYS 28 HE2 0.02 -0.02 0.00 -0.04 2.99 2.95 1p00A7 LYS 28 HE3 0.03 -0.01 0.04 -0.04 2.99 3.00 1p00A7 GLY 29 H 0.13 0.28 -0.15 -0.55 8.43 8.14 1p00A7 GLY 29 HA2 0.07 0.19 0.40 -0.51 4.01 4.16 1p00A7 GLY 29 HA3 0.06 -0.01 0.40 -0.51 4.01 3.95 1p00A7 GLY 30 H 0.08 0.34 0.23 -0.55 8.43 8.52 1p00A7 GLY 30 HA2 0.16 0.05 0.62 -0.51 4.01 4.33 1p00A7 GLY 30 HA3 0.07 0.09 -0.03 -0.51 4.01 3.63 1p00A7 HIS 31 H 0.18 0.66 0.15 -0.55 8.41 8.85 1p00A7 HIS 31 HA 0.04 0.02 0.56 -0.75 4.63 4.50 1p00A7 HIS 31 HB2 0.03 0.06 0.05 -0.04 3.26 3.37 1p00A7 HIS 31 HB3 0.03 0.07 -0.19 -0.04 3.20 3.08 1p00A7 HIS 31 HD2 -0.01 0.07 -0.18 -0.04 6.97 6.80 1p00A7 HIS 31 HE1 0.07 -0.01 -0.21 -0.04 7.75 7.55 1p00A7 CYS 32 H 0.07 0.15 0.15 -0.55 8.50 8.33 1p00A7 CYS 32 HA 0.02 0.16 0.61 -0.75 4.58 4.61 1p00A7 CYS 32 HB2 0.03 0.03 0.17 -0.04 2.97 3.16 1p00A7 CYS 32 HB3 0.04 0.15 -0.16 -0.04 2.97 2.96 1p00A7 GLY 33 H 0.08 0.86 0.15 -0.55 8.43 8.97 1p00A7 GLY 33 HA2 -0.02 0.15 0.60 -0.51 4.01 4.23 1p00A7 GLY 33 HA3 -0.15 -0.01 0.29 -0.51 4.01 3.63 1p00A7 SER 34 H -0.17 0.16 0.11 -0.55 8.46 8.01 1p00A7 SER 34 HA -0.07 0.09 0.33 -0.75 4.49 4.09 1p00A7 SER 34 HB2 0.22 0.05 -0.11 -0.04 3.95 4.08 1p00A7 SER 34 HB3 0.31 0.13 0.18 -0.04 3.93 4.51 1p00A7 PHE 35 H 0.27 0.14 0.21 -0.55 8.34 8.41 1p00A7 PHE 35 HA 0.02 0.05 0.46 -0.75 4.62 4.39 1p00A7 PHE 35 HB2 0.05 0.04 0.15 -0.04 3.15 3.34 1p00A7 PHE 35 HB3 0.06 -0.02 0.19 -0.04 3.06 3.24 1p00A7 PHE 35 HD2 0.02 -0.02 0.00 -0.04 7.28 7.24 1p00A7 PHE 35 HE2 0.01 0.02 -0.03 -0.04 7.38 7.34 1p00A7 PHE 35 HZ 0.01 0.02 -0.03 -0.04 7.32 7.29 1p00A7 ALA 36 H -0.20 0.17 0.23 -0.55 8.40 8.05 1p00A7 ALA 36 HA -0.21 0.05 0.30 -0.75 4.34 3.73 1p00A7 ALA 36 HB3 -0.58 0.00 -0.03 -0.04 1.41 0.77 1p00A7 ASN 37 H -0.04 0.30 -0.88 -0.55 8.53 7.36 1p00A7 ASN 37 HA 0.00 -0.16 -0.09 -0.75 4.76 3.76 1p00A7 ASN 37 HB2 -0.02 0.09 -0.26 -0.04 2.88 2.64 1p00A7 ASN 37 HB3 0.00 0.07 0.08 -0.04 2.79 2.90 1p00A7 ASN 37 HD21 0.02 0.25 0.13 -0.04 7.03 7.39 1p00A7 ASN 37 HD22 0.01 -0.07 0.04 -0.04 7.74 7.69 1p00A7 VAL 38 H 0.03 0.41 -0.29 -0.55 8.24 7.84 1p00A7 VAL 38 HA 0.04 0.20 0.80 -0.75 4.13 4.42 1p00A7 VAL 38 HB 0.07 -0.14 -0.05 -0.04 2.12 1.96 1p00A7 VAL 38 HG13 -0.04 0.04 -0.17 -0.04 0.97 0.76 1p00A7 VAL 38 HG23 0.12 0.07 -0.02 -0.04 0.95 1.08 1p00A7 ASN 39 H 0.14 0.22 0.14 -0.55 8.53 8.49 1p00A7 ASN 39 HA 0.08 0.07 0.64 -0.75 4.76 4.79 1p00A7 ASN 39 HB2 0.42 0.00 0.02 -0.04 2.88 3.29 1p00A7 ASN 39 HB3 0.23 0.08 -0.04 -0.04 2.79 3.01 1p00A7 ASN 39 HD21 0.20 0.04 0.01 -0.04 7.03 7.23 1p00A7 ASN 39 HD22 0.15 0.00 0.02 -0.04 7.74 7.87 1p00A7 CYS 40 H -0.03 0.44 0.07 -0.55 8.50 8.43 1p00A7 CYS 40 HA 0.02 0.12 0.54 -0.75 4.58 4.50 1p00A7 CYS 40 HB2 -0.02 0.09 -0.11 -0.04 2.97 2.89 1p00A7 CYS 40 HB3 -0.08 -0.08 -0.19 -0.04 2.97 2.59 1p00A7 TRP 41 H 0.06 0.75 0.26 -0.55 7.97 8.50 1p00A7 TRP 41 HA -0.11 0.23 0.90 -0.75 4.62 4.88 1p00A7 TRP 41 HB2 -0.47 0.06 0.03 -0.04 3.23 2.81 1p00A7 TRP 41 HB3 -0.06 0.02 -0.26 -0.04 3.23 2.89 1p00A7 TRP 41 HD1 -0.14 0.17 -0.46 -0.04 7.22 6.75 1p00A7 TRP 41 HE1 -0.03 -0.07 -0.16 -0.04 10.20 9.90 1p00A7 TRP 41 HE3 -0.01 -0.03 -0.54 -0.04 7.59 6.97 1p00A7 TRP 41 HZ2 -0.01 -0.03 -0.04 -0.04 7.44 7.32 1p00A7 TRP 41 HZ3 0.00 0.24 -0.04 -0.04 7.13 7.29 1p00A7 TRP 41 HH2 -0.00 0.02 -0.02 -0.04 7.19 7.15 1p00A7 CYS 42 H -0.11 0.97 0.28 -0.55 8.50 9.09 1p00A7 CYS 42 HA 0.02 0.00 0.64 -0.75 4.58 4.48 1p00A7 CYS 42 HB2 -0.54 -0.10 0.14 -0.04 2.97 2.42 1p00A7 CYS 42 HB3 -0.38 0.13 0.06 -0.04 2.97 2.74 1p00A7 GLU 43 H 0.13 0.16 -0.65 -0.55 8.60 7.70 1p00A7 GLU 43 HA 0.14 0.05 0.34 -0.75 4.29 4.07 1p00A7 GLU 43 HB2 0.07 -0.10 -0.05 -0.04 2.09 1.96 1p00A7 GLU 43 HB3 0.02 0.09 -0.08 -0.04 1.99 1.97 1p00A7 GLU 43 HG2 -0.18 0.07 -0.12 -0.04 2.34 2.07 1p00A7 GLU 43 HG3 0.15 -0.11 -0.18 -0.04 2.34 2.16 1p00A7 THR 44 H 0.13 0.18 0.14 -0.55 8.28 8.18 1p00A7 THR 44 HA 0.13 0.10 0.47 -0.75 4.39 4.34 1p00A7 THR 44 HB 0.17 0.10 -0.05 -0.04 4.32 4.50 1p00A7 THR 44 HG23 0.18 0.01 0.00 -0.04 1.22 1.37