============================================================================= 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 4.795 -13.286 -3.358 -99.200 -91.000 TRP6 9 1.020 6.143 -14.322 -4.984 -99.200 -91.000 TYR 14 0.840 2.725 -9.875 -0.893 -99.200 -91.000 TYR 27 0.840 2.010 6.484 6.608 -99.200 -91.000 HIS 31 0.900 -5.056 5.021 -1.657 -99.200 -91.000 PHE 35 1.000 -2.505 -0.269 -16.315 -99.200 -91.000 TRP 41 1.040 0.405 5.039 -4.346 -99.200 -91.000 TRP6 41 1.020 1.877 6.850 -4.632 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1p00A9 ASP 1 HA 0.24 0.04 0.25 -0.75 4.63 4.41 1p00A9 ASP 1 HB2 0.12 -0.01 -0.01 -0.04 2.71 2.77 1p00A9 ASP 1 HB3 0.37 -0.04 -0.12 -0.04 2.70 2.87 1p00A9 LYS 2 H 0.20 0.48 0.15 -0.55 8.42 8.69 1p00A9 LYS 2 HA 0.12 0.20 0.99 -0.75 4.32 4.87 1p00A9 LYS 2 HB2 0.17 0.06 -0.07 -0.04 1.87 1.99 1p00A9 LYS 2 HB3 -0.21 -0.06 0.11 -0.04 1.79 1.58 1p00A9 LYS 2 HG2 0.10 0.02 -0.09 -0.04 1.46 1.45 1p00A9 LYS 2 HG3 -0.10 0.03 -0.38 -0.04 1.46 0.96 1p00A9 LYS 2 HD2 0.03 0.02 -0.02 -0.04 1.69 1.68 1p00A9 LYS 2 HD3 0.06 0.01 0.09 -0.04 1.68 1.79 1p00A9 LYS 2 HE2 0.10 -0.02 0.00 -0.04 2.99 3.03 1p00A9 LYS 2 HE3 0.19 0.00 -0.04 -0.04 2.99 3.10 1p00A9 LEU 3 H -0.30 0.21 0.11 -0.55 8.37 7.84 1p00A9 LEU 3 HA -0.74 0.19 0.77 -0.75 4.35 3.82 1p00A9 LEU 3 HB2 -2.26 -0.01 0.04 -0.04 1.64 -0.64 1p00A9 LEU 3 HB3 -0.68 0.02 0.15 -0.04 1.64 1.09 1p00A9 LEU 3 HG -0.51 -0.01 -0.18 -0.04 1.64 0.89 1p00A9 LEU 3 HD13 -1.21 0.05 -0.07 -0.04 0.93 -0.34 1p00A9 LEU 3 HD23 -0.41 -0.01 -0.05 -0.04 0.89 0.38 1p00A9 ILE 4 H -0.33 0.41 0.38 -0.55 8.25 8.16 1p00A9 ILE 4 HA -0.17 0.21 0.87 -0.75 4.18 4.35 1p00A9 ILE 4 HB -0.12 -0.00 0.02 -0.04 1.89 1.75 1p00A9 ILE 4 HG12 -0.20 0.05 0.02 -0.04 1.49 1.32 1p00A9 ILE 4 HG13 -0.16 -0.01 -0.17 -0.04 1.21 0.83 1p00A9 ILE 4 HG23 -0.20 0.00 -0.16 -0.04 0.93 0.53 1p00A9 ILE 4 HD13 -0.12 -0.02 -0.15 -0.04 0.88 0.56 1p00A9 GLY 5 H -0.26 0.15 0.19 -0.55 8.43 7.96 1p00A9 GLY 5 HA2 -0.15 0.08 0.30 -0.51 4.01 3.74 1p00A9 GLY 5 HA3 -0.12 0.19 0.53 -0.51 4.01 4.11 1p00A9 SER 6 H -0.07 0.84 0.27 -0.55 8.46 8.95 1p00A9 SER 6 HA -0.05 0.09 1.17 -0.75 4.49 4.94 1p00A9 SER 6 HB2 0.01 -0.01 -0.02 -0.04 3.95 3.89 1p00A9 SER 6 HB3 0.01 0.05 0.07 -0.04 3.93 4.01 1p00A9 CYS 7 H 0.02 0.47 0.15 -0.55 8.50 8.59 1p00A9 CYS 7 HA 0.02 0.33 0.64 -0.75 4.58 4.81 1p00A9 CYS 7 HB2 0.07 0.02 0.16 -0.04 2.97 3.17 1p00A9 CYS 7 HB3 0.02 -0.13 0.04 -0.04 2.97 2.86 1p00A9 VAL 8 H 0.10 0.09 -0.27 -0.55 8.24 7.62 1p00A9 VAL 8 HA 0.16 0.09 0.61 -0.75 4.13 4.24 1p00A9 VAL 8 HB 0.05 -0.05 0.02 -0.04 2.12 2.10 1p00A9 VAL 8 HG13 0.06 0.03 -0.11 -0.04 0.97 0.90 1p00A9 VAL 8 HG23 0.05 -0.03 0.09 -0.04 0.95 1.03 1p00A9 TRP 9 H 0.11 0.15 0.14 -0.55 7.97 7.83 1p00A9 TRP 9 HA -0.79 -0.05 0.42 -0.75 4.62 3.44 1p00A9 TRP 9 HB2 -0.78 0.04 0.10 -0.04 3.23 2.55 1p00A9 TRP 9 HB3 -0.29 0.04 0.08 -0.04 3.23 3.02 1p00A9 TRP 9 HD1 -0.98 0.00 0.01 -0.04 7.22 6.21 1p00A9 TRP 9 HE1 -0.10 0.02 0.01 -0.04 10.20 10.09 1p00A9 TRP 9 HE3 -0.13 0.03 -0.29 -0.04 7.59 7.16 1p00A9 TRP 9 HZ2 -0.05 0.02 -0.00 -0.04 7.44 7.36 1p00A9 TRP 9 HZ3 -0.06 0.03 -0.04 -0.04 7.13 7.02 1p00A9 TRP 9 HH2 -0.05 0.02 -0.01 -0.04 7.19 7.12 1p00A9 GLY 10 H -1.25 0.05 0.18 -0.55 8.43 6.86 1p00A9 GLY 10 HA2 -0.96 -0.03 0.37 -0.51 4.01 2.88 1p00A9 GLY 10 HA3 -0.66 0.17 0.52 -0.51 4.01 3.52 1p00A9 ALA 11 H -0.26 -0.04 0.03 -0.55 8.40 7.58 1p00A9 ALA 11 HA -0.10 0.29 0.76 -0.75 4.34 4.54 1p00A9 ALA 11 HB3 -0.04 0.10 -0.07 -0.04 1.41 1.36 1p00A9 VAL 12 H -0.20 0.07 -0.05 -0.55 8.24 7.51 1p00A9 VAL 12 HA -0.12 0.01 0.30 -0.75 4.13 3.56 1p00A9 VAL 12 HB -0.09 -0.02 -0.16 -0.04 2.12 1.81 1p00A9 VAL 12 HG13 -0.06 0.11 -0.01 -0.04 0.97 0.96 1p00A9 VAL 12 HG23 -0.07 0.00 0.09 -0.04 0.95 0.93 1p00A9 ASN 13 H -0.08 -0.17 -0.62 -0.55 8.53 7.11 1p00A9 ASN 13 HA -0.06 0.10 0.35 -0.75 4.76 4.40 1p00A9 ASN 13 HB2 -0.08 0.00 0.30 -0.04 2.88 3.06 1p00A9 ASN 13 HB3 -0.07 0.22 0.21 -0.04 2.79 3.11 1p00A9 ASN 13 HD21 -0.07 0.07 -0.11 -0.04 7.03 6.88 1p00A9 ASN 13 HD22 -0.08 -0.02 -0.09 -0.04 7.74 7.51 1p00A9 TYR 14 H 0.01 -0.02 0.08 -0.55 8.29 7.80 1p00A9 TYR 14 HA -0.07 0.44 0.48 -0.75 4.56 4.66 1p00A9 TYR 14 HB2 -0.23 -0.20 0.15 -0.04 3.06 2.73 1p00A9 TYR 14 HB3 -0.15 -0.01 0.12 -0.04 2.98 2.89 1p00A9 TYR 14 HD2 0.08 0.10 -0.45 -0.04 7.15 6.83 1p00A9 TYR 14 HE2 0.18 0.21 -0.09 -0.04 6.85 7.11 1p00A9 THR 15 H -0.23 0.53 0.17 -0.55 8.28 8.20 1p00A9 THR 15 HA -0.43 0.06 0.66 -0.75 4.39 3.92 1p00A9 THR 15 HB -0.15 0.16 -0.28 -0.04 4.32 4.00 1p00A9 THR 15 HG23 -0.11 0.03 -0.24 -0.04 1.22 0.87 1p00A9 SER 16 H -0.49 0.17 0.03 -0.55 8.46 7.62 1p00A9 SER 16 HA -0.09 0.24 0.62 -0.75 4.49 4.50 1p00A9 SER 16 HB2 0.01 0.04 0.00 -0.04 3.95 3.96 1p00A9 SER 16 HB3 0.06 0.06 0.08 -0.04 3.93 4.09 1p00A9 ASN 17 H -0.10 0.13 -0.05 -0.55 8.53 7.97 1p00A9 ASN 17 HA -0.01 0.19 0.61 -0.75 4.76 4.80 1p00A9 ASN 17 HB2 -0.03 0.05 0.11 -0.04 2.88 2.97 1p00A9 ASN 17 HB3 -0.01 -0.08 0.15 -0.04 2.79 2.81 1p00A9 ASN 17 HD21 0.00 -0.03 0.02 -0.04 7.03 6.98 1p00A9 ASN 17 HD22 0.00 0.06 -0.01 -0.04 7.74 7.76 1p00A9 CYS 18 H -0.04 0.61 -0.66 -0.55 8.50 7.86 1p00A9 CYS 18 HA -0.06 0.08 0.10 -0.75 4.58 3.95 1p00A9 CYS 18 HB2 -0.04 0.17 -0.09 -0.04 2.97 2.97 1p00A9 CYS 18 HB3 0.00 -0.01 -0.02 -0.04 2.97 2.91 1p00A9 ARG 19 H 0.01 0.14 -0.26 -0.55 8.46 7.79 1p00A9 ARG 19 HA 0.04 0.01 0.28 -0.75 4.34 3.91 1p00A9 ARG 19 HB2 0.04 0.07 0.06 -0.04 1.90 2.03 1p00A9 ARG 19 HB3 0.03 -0.04 0.04 -0.04 1.80 1.78 1p00A9 ARG 19 HG2 0.03 0.04 -0.16 -0.04 1.67 1.54 1p00A9 ARG 19 HG3 0.05 -0.15 0.15 -0.04 1.67 1.68 1p00A9 ARG 19 HD2 0.03 0.02 0.05 -0.04 3.22 3.28 1p00A9 ARG 19 HD3 0.04 0.06 0.09 -0.04 3.22 3.36 1p00A9 ALA 20 H 0.01 0.02 -0.26 -0.55 8.40 7.63 1p00A9 ALA 20 HA 0.02 0.10 0.36 -0.75 4.34 4.06 1p00A9 ALA 20 HB3 0.01 0.01 0.04 -0.04 1.41 1.42 1p00A9 GLU 21 H -0.01 0.77 -0.17 -0.55 8.60 8.64 1p00A9 GLU 21 HA 0.00 0.04 0.33 -0.75 4.29 3.91 1p00A9 GLU 21 HB2 -0.04 0.05 -0.03 -0.04 2.09 2.03 1p00A9 GLU 21 HB3 -0.03 0.03 -0.12 -0.04 1.99 1.83 1p00A9 GLU 21 HG2 -0.04 0.00 -0.07 -0.04 2.34 2.19 1p00A9 GLU 21 HG3 -0.07 -0.09 -0.19 -0.04 2.34 1.95 1p00A9 CYS 22 H -0.01 0.45 -0.25 -0.55 8.50 8.14 1p00A9 CYS 22 HA 0.01 0.05 0.32 -0.75 4.58 4.21 1p00A9 CYS 22 HB2 0.01 0.05 -0.04 -0.04 2.97 2.94 1p00A9 CYS 22 HB3 -0.11 0.02 0.05 -0.04 2.97 2.89 1p00A9 LYS 23 H 0.06 0.44 -0.26 -0.55 8.42 8.11 1p00A9 LYS 23 HA 0.11 0.39 0.35 -0.75 4.32 4.42 1p00A9 LYS 23 HB2 0.04 0.02 0.12 -0.04 1.87 2.01 1p00A9 LYS 23 HB3 0.04 -0.02 0.01 -0.04 1.79 1.78 1p00A9 LYS 23 HG2 0.06 0.22 -0.14 -0.04 1.46 1.56 1p00A9 LYS 23 HG3 0.06 0.05 -0.02 -0.04 1.46 1.50 1p00A9 LYS 23 HD2 0.03 -0.09 0.00 -0.04 1.69 1.60 1p00A9 LYS 23 HD3 0.03 -0.10 -0.11 -0.04 1.68 1.45 1p00A9 LYS 23 HE2 0.03 0.02 -0.01 -0.04 2.99 2.99 1p00A9 LYS 23 HE3 0.03 0.08 0.04 -0.04 2.99 3.10 1p00A9 ARG 24 H 0.05 0.45 -0.36 -0.55 8.46 8.05 1p00A9 ARG 24 HA 0.03 -0.00 0.43 -0.75 4.34 4.05 1p00A9 ARG 24 HB2 0.02 -0.04 0.09 -0.04 1.90 1.93 1p00A9 ARG 24 HB3 0.03 0.16 0.19 -0.04 1.80 2.14 1p00A9 ARG 24 HG2 0.02 0.03 -0.23 -0.04 1.67 1.46 1p00A9 ARG 24 HG3 0.02 -0.05 0.03 -0.04 1.67 1.63 1p00A9 ARG 24 HD2 0.01 -0.05 -0.03 -0.04 3.22 3.10 1p00A9 ARG 24 HD3 0.01 -0.02 -0.03 -0.04 3.22 3.14 1p00A9 ARG 25 H 0.11 0.48 -0.21 -0.55 8.46 8.29 1p00A9 ARG 25 HA 0.05 0.04 0.52 -0.75 4.34 4.20 1p00A9 ARG 25 HB2 0.32 0.03 0.08 -0.04 1.90 2.30 1p00A9 ARG 25 HB3 0.18 -0.06 0.15 -0.04 1.80 2.03 1p00A9 ARG 25 HG2 0.05 -0.06 -0.03 -0.04 1.67 1.60 1p00A9 ARG 25 HG3 0.06 0.26 0.04 -0.04 1.67 1.99 1p00A9 ARG 25 HD2 0.04 -0.03 -0.13 -0.04 3.22 3.06 1p00A9 ARG 25 HD3 0.05 -0.02 -0.04 -0.04 3.22 3.17 1p00A9 GLY 26 H 0.04 0.27 -0.92 -0.55 8.43 7.27 1p00A9 GLY 26 HA2 -0.05 0.01 0.26 -0.51 4.01 3.73 1p00A9 GLY 26 HA3 -0.14 0.02 0.54 -0.51 4.01 3.91 1p00A9 TYR 27 H 0.13 0.31 0.07 -0.55 8.29 8.25 1p00A9 TYR 27 HA 0.02 0.18 0.89 -0.75 4.56 4.91 1p00A9 TYR 27 HB2 0.03 -0.01 -0.39 -0.04 3.06 2.65 1p00A9 TYR 27 HB3 0.04 -0.03 -0.07 -0.04 2.98 2.89 1p00A9 TYR 27 HD2 0.03 0.09 -0.25 -0.04 7.15 6.98 1p00A9 TYR 27 HE2 0.02 -0.03 -0.08 -0.04 6.85 6.72 1p00A9 LYS 28 H 0.17 0.34 0.21 -0.55 8.42 8.57 1p00A9 LYS 28 HA 0.05 0.05 0.42 -0.75 4.32 4.09 1p00A9 LYS 28 HB2 0.07 -0.07 0.03 -0.04 1.87 1.85 1p00A9 LYS 28 HB3 0.04 -0.05 0.04 -0.04 1.79 1.79 1p00A9 LYS 28 HG2 0.09 0.12 0.17 -0.04 1.46 1.80 1p00A9 LYS 28 HG3 0.05 -0.10 -0.03 -0.04 1.46 1.34 1p00A9 LYS 28 HD2 0.02 -0.06 0.01 -0.04 1.69 1.62 1p00A9 LYS 28 HD3 0.03 -0.01 -0.03 -0.04 1.68 1.63 1p00A9 LYS 28 HE2 0.01 -0.06 -0.01 -0.04 2.99 2.88 1p00A9 LYS 28 HE3 0.01 0.06 0.01 -0.04 2.99 3.04 1p00A9 GLY 29 H 0.13 0.29 -0.03 -0.55 8.43 8.27 1p00A9 GLY 29 HA2 0.07 0.18 0.42 -0.51 4.01 4.17 1p00A9 GLY 29 HA3 0.05 -0.01 0.37 -0.51 4.01 3.91 1p00A9 GLY 30 H 0.07 0.29 0.21 -0.55 8.43 8.46 1p00A9 GLY 30 HA2 0.16 0.06 0.71 -0.51 4.01 4.42 1p00A9 GLY 30 HA3 0.06 0.09 0.23 -0.51 4.01 3.88 1p00A9 HIS 31 H 0.21 0.81 0.20 -0.55 8.41 9.08 1p00A9 HIS 31 HA 0.05 0.04 0.62 -0.75 4.63 4.59 1p00A9 HIS 31 HB2 0.04 -0.01 0.06 -0.04 3.26 3.32 1p00A9 HIS 31 HB3 0.04 0.11 -0.15 -0.04 3.20 3.15 1p00A9 HIS 31 HD2 -0.00 -0.01 -0.01 -0.04 6.97 6.90 1p00A9 HIS 31 HE1 0.06 0.02 -0.16 -0.04 7.75 7.62 1p00A9 CYS 32 H 0.08 0.19 0.05 -0.55 8.50 8.27 1p00A9 CYS 32 HA 0.05 0.22 0.74 -0.75 4.58 4.84 1p00A9 CYS 32 HB2 0.04 -0.05 0.00 -0.04 2.97 2.92 1p00A9 CYS 32 HB3 0.05 0.03 0.06 -0.04 2.97 3.07 1p00A9 GLY 33 H -0.17 0.28 -0.75 -0.55 8.43 7.24 1p00A9 GLY 33 HA2 0.06 0.00 0.49 -0.51 4.01 4.05 1p00A9 GLY 33 HA3 0.02 0.04 0.29 -0.51 4.01 3.84 1p00A9 SER 34 H 0.06 0.28 0.36 -0.55 8.46 8.61 1p00A9 SER 34 HA 0.09 0.12 0.40 -0.75 4.49 4.34 1p00A9 SER 34 HB2 0.17 0.00 0.15 -0.04 3.95 4.23 1p00A9 SER 34 HB3 0.26 0.29 0.16 -0.04 3.93 4.60 1p00A9 PHE 35 H 0.23 0.19 0.14 -0.55 8.34 8.34 1p00A9 PHE 35 HA 0.02 0.04 0.51 -0.75 4.62 4.43 1p00A9 PHE 35 HB2 0.02 0.03 0.14 -0.04 3.15 3.30 1p00A9 PHE 35 HB3 0.03 0.02 0.17 -0.04 3.06 3.24 1p00A9 PHE 35 HD2 0.02 -0.02 0.02 -0.04 7.28 7.26 1p00A9 PHE 35 HE2 0.01 0.01 -0.01 -0.04 7.38 7.35 1p00A9 PHE 35 HZ 0.01 0.02 -0.02 -0.04 7.32 7.29 1p00A9 ALA 36 H -0.12 0.16 0.29 -0.55 8.40 8.18 1p00A9 ALA 36 HA -0.19 0.01 0.35 -0.75 4.34 3.76 1p00A9 ALA 36 HB3 -0.43 0.03 -0.05 -0.04 1.41 0.92 1p00A9 ASN 37 H 0.00 0.38 -0.42 -0.55 8.53 7.94 1p00A9 ASN 37 HA 0.05 0.07 0.34 -0.75 4.76 4.46 1p00A9 ASN 37 HB2 0.01 0.07 -0.15 -0.04 2.88 2.76 1p00A9 ASN 37 HB3 0.03 -0.04 0.05 -0.04 2.79 2.80 1p00A9 ASN 37 HD21 0.04 -0.04 -0.04 -0.04 7.03 6.95 1p00A9 ASN 37 HD22 0.05 -0.06 -0.06 -0.04 7.74 7.62 1p00A9 VAL 38 H 0.07 -0.03 -0.07 -0.55 8.24 7.66 1p00A9 VAL 38 HA 0.04 0.12 0.76 -0.75 4.13 4.31 1p00A9 VAL 38 HB 0.02 0.17 -0.17 -0.04 2.12 2.10 1p00A9 VAL 38 HG13 0.07 -0.02 -0.07 -0.04 0.97 0.91 1p00A9 VAL 38 HG23 0.03 -0.02 -0.12 -0.04 0.95 0.79 1p00A9 ASN 39 H 0.11 0.00 0.06 -0.55 8.53 8.15 1p00A9 ASN 39 HA -0.06 0.22 0.72 -0.75 4.76 4.89 1p00A9 ASN 39 HB2 0.44 0.02 0.07 -0.04 2.88 3.37 1p00A9 ASN 39 HB3 -0.13 0.08 -0.02 -0.04 2.79 2.68 1p00A9 ASN 39 HD21 0.32 -0.02 0.07 -0.04 7.03 7.36 1p00A9 ASN 39 HD22 0.17 0.03 0.02 -0.04 7.74 7.92 1p00A9 CYS 40 H -0.17 0.73 0.33 -0.55 8.50 8.84 1p00A9 CYS 40 HA -0.01 0.05 0.67 -0.75 4.58 4.53 1p00A9 CYS 40 HB2 -0.05 -0.02 -0.16 -0.04 2.97 2.69 1p00A9 CYS 40 HB3 -0.13 0.01 -0.19 -0.04 2.97 2.63 1p00A9 TRP 41 H 0.08 0.62 0.25 -0.55 7.97 8.37 1p00A9 TRP 41 HA -0.13 0.23 0.84 -0.75 4.62 4.80 1p00A9 TRP 41 HB2 -0.51 0.02 0.12 -0.04 3.23 2.81 1p00A9 TRP 41 HB3 -0.09 -0.01 -0.16 -0.04 3.23 2.92 1p00A9 TRP 41 HD1 -0.20 0.17 -0.15 -0.04 7.22 7.01 1p00A9 TRP 41 HE1 -0.05 -0.06 -0.05 -0.04 10.20 10.00 1p00A9 TRP 41 HE3 -0.03 -0.05 -0.49 -0.04 7.59 6.98 1p00A9 TRP 41 HZ2 -0.02 -0.03 -0.03 -0.04 7.44 7.33 1p00A9 TRP 41 HZ3 -0.01 0.13 -0.07 -0.04 7.13 7.15 1p00A9 TRP 41 HH2 -0.01 0.01 -0.02 -0.04 7.19 7.13 1p00A9 CYS 42 H -0.08 0.94 0.32 -0.55 8.50 9.14 1p00A9 CYS 42 HA 0.00 -0.02 0.74 -0.75 4.58 4.54 1p00A9 CYS 42 HB2 -0.73 -0.01 0.11 -0.04 2.97 2.30 1p00A9 CYS 42 HB3 -0.54 0.13 0.04 -0.04 2.97 2.56 1p00A9 GLU 43 H 0.12 0.30 -0.33 -0.55 8.60 8.15 1p00A9 GLU 43 HA 0.15 0.08 0.44 -0.75 4.29 4.21 1p00A9 GLU 43 HB2 0.08 -0.14 0.00 -0.04 2.09 1.99 1p00A9 GLU 43 HB3 0.04 0.06 -0.07 -0.04 1.99 1.98 1p00A9 GLU 43 HG2 -0.14 0.07 -0.10 -0.04 2.34 2.13 1p00A9 GLU 43 HG3 0.11 -0.08 -0.22 -0.04 2.34 2.11 1p00A9 THR 44 H 0.15 0.25 0.14 -0.55 8.28 8.27 1p00A9 THR 44 HA 0.25 0.14 0.37 -0.75 4.39 4.39 1p00A9 THR 44 HB 0.11 -0.00 0.06 -0.04 4.32 4.45 1p00A9 THR 44 HG23 0.24 0.01 -0.10 -0.04 1.22 1.33