============================================================================= 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 24.975 3.307 -10.209 -99.200 -91.000 TRP6 9 1.020 25.540 1.050 -10.580 -99.200 -91.000 TYR 14 0.840 20.192 -0.394 -10.039 -99.200 -91.000 TYR 27 0.840 1.746 -4.660 -7.765 -99.200 -91.000 HIS 31 0.900 5.890 6.364 -5.566 -99.200 -91.000 PHE 35 1.000 12.021 15.681 -0.728 -99.200 -91.000 TRP 41 1.040 8.746 1.345 -1.245 -99.200 -91.000 TRP6 41 1.020 7.715 -0.116 0.271 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i2vA18 ASP 1 HA 0.01 -0.14 0.09 -0.75 4.63 3.83 1i2vA18 ASP 1 HB2 0.24 -0.07 -0.05 -0.04 2.71 2.79 1i2vA18 ASP 1 HB3 -0.01 0.05 0.00 -0.04 2.70 2.70 1i2vA18 LYS 2 H 0.06 0.08 -0.05 -0.55 8.42 7.96 1i2vA18 LYS 2 HA 0.02 0.17 0.83 -0.75 4.32 4.59 1i2vA18 LYS 2 HB2 -0.46 -0.10 -0.07 -0.04 1.87 1.19 1i2vA18 LYS 2 HB3 -0.56 0.01 0.13 -0.04 1.79 1.33 1i2vA18 LYS 2 HG2 -0.83 -0.00 -0.01 -0.04 1.46 0.58 1i2vA18 LYS 2 HG3 -0.02 0.07 0.05 -0.04 1.46 1.52 1i2vA18 LYS 2 HD2 -0.03 0.23 0.21 -0.04 1.69 2.07 1i2vA18 LYS 2 HD3 -0.16 -0.05 -0.14 -0.04 1.68 1.29 1i2vA18 LYS 2 HE2 0.03 -0.02 0.00 -0.04 2.99 2.96 1i2vA18 LYS 2 HE3 0.05 -0.02 0.04 -0.04 2.99 3.03 1i2vA18 LEU 3 H -0.01 0.18 0.06 -0.55 8.37 8.06 1i2vA18 LEU 3 HA -0.63 0.02 0.58 -0.75 4.35 3.56 1i2vA18 LEU 3 HB2 -1.35 0.01 0.12 -0.04 1.64 0.38 1i2vA18 LEU 3 HB3 -0.43 0.04 0.03 -0.04 1.64 1.24 1i2vA18 LEU 3 HG -1.35 0.19 0.26 -0.04 1.64 0.69 1i2vA18 LEU 3 HD13 -0.84 -0.01 0.01 -0.04 0.93 0.05 1i2vA18 LEU 3 HD23 -0.34 -0.00 -0.19 -0.04 0.89 0.32 1i2vA18 ILE 4 H -0.42 0.19 0.23 -0.55 8.25 7.70 1i2vA18 ILE 4 HA -0.08 0.23 0.76 -0.75 4.18 4.34 1i2vA18 ILE 4 HB -0.07 -0.01 -0.16 -0.04 1.89 1.62 1i2vA18 ILE 4 HG12 -0.15 0.01 -0.38 -0.04 1.49 0.93 1i2vA18 ILE 4 HG13 -0.12 -0.01 -0.16 -0.04 1.21 0.88 1i2vA18 ILE 4 HG23 0.05 0.04 -0.31 -0.04 0.93 0.67 1i2vA18 ILE 4 HD13 -0.03 -0.02 -0.25 -0.04 0.88 0.54 1i2vA18 GLY 5 H -0.26 0.15 0.22 -0.55 8.43 8.00 1i2vA18 GLY 5 HA2 -0.13 0.07 0.39 -0.51 4.01 3.82 1i2vA18 GLY 5 HA3 -0.10 0.16 0.49 -0.51 4.01 4.05 1i2vA18 SER 6 H -0.05 0.71 0.25 -0.55 8.46 8.83 1i2vA18 SER 6 HA -0.01 0.04 1.00 -0.75 4.49 4.78 1i2vA18 SER 6 HB2 0.04 0.08 0.04 -0.04 3.95 4.08 1i2vA18 SER 6 HB3 0.10 0.07 -0.13 -0.04 3.93 3.93 1i2vA18 CYS 7 H 0.10 0.30 -0.10 -0.55 8.50 8.24 1i2vA18 CYS 7 HA 0.05 0.16 0.50 -0.75 4.58 4.54 1i2vA18 CYS 7 HB2 0.05 0.00 -0.46 -0.04 2.97 2.52 1i2vA18 CYS 7 HB3 0.11 0.01 -0.26 -0.04 2.97 2.78 1i2vA18 VAL 8 H 0.26 0.13 -0.06 -0.55 8.24 8.02 1i2vA18 VAL 8 HA 0.19 0.20 0.83 -0.75 4.13 4.60 1i2vA18 VAL 8 HB 0.13 -0.05 -0.04 -0.04 2.12 2.12 1i2vA18 VAL 8 HG13 0.07 0.04 -0.20 -0.04 0.97 0.83 1i2vA18 VAL 8 HG23 0.10 -0.02 -0.09 -0.04 0.95 0.90 1i2vA18 TRP 9 H 0.29 0.22 0.02 -0.55 7.97 7.94 1i2vA18 TRP 9 HA -0.63 0.10 0.48 -0.75 4.62 3.81 1i2vA18 TRP 9 HB2 -0.03 0.02 0.09 -0.04 3.23 3.26 1i2vA18 TRP 9 HB3 -0.05 0.01 0.20 -0.04 3.23 3.35 1i2vA18 TRP 9 HD1 -0.04 -0.00 0.05 -0.04 7.22 7.19 1i2vA18 TRP 9 HE1 -0.05 0.00 0.01 -0.04 10.20 10.13 1i2vA18 TRP 9 HE3 -0.72 -0.01 -0.07 -0.04 7.59 6.76 1i2vA18 TRP 9 HZ2 -0.06 0.00 -0.01 -0.04 7.44 7.33 1i2vA18 TRP 9 HZ3 -0.26 -0.00 -0.05 -0.04 7.13 6.77 1i2vA18 TRP 9 HH2 -0.09 0.00 -0.03 -0.04 7.19 7.03 1i2vA18 GLY 10 H 0.07 0.58 0.07 -0.55 8.43 8.61 1i2vA18 GLY 10 HA2 -0.24 0.02 0.29 -0.51 4.01 3.57 1i2vA18 GLY 10 HA3 -0.21 0.11 0.57 -0.51 4.01 3.98 1i2vA18 ALA 11 H 0.07 0.23 0.28 -0.55 8.40 8.43 1i2vA18 ALA 11 HA 0.03 0.13 0.58 -0.75 4.34 4.32 1i2vA18 ALA 11 HB3 0.09 0.01 0.03 -0.04 1.41 1.50 1i2vA18 VAL 12 H 0.05 0.14 0.18 -0.55 8.24 8.06 1i2vA18 VAL 12 HA 0.08 0.15 0.65 -0.75 4.13 4.25 1i2vA18 VAL 12 HB 0.03 0.04 0.01 -0.04 2.12 2.16 1i2vA18 VAL 12 HG13 0.03 -0.00 0.10 -0.04 0.97 1.06 1i2vA18 VAL 12 HG23 0.02 0.02 0.06 -0.04 0.95 1.02 1i2vA18 ASN 13 H 0.05 0.18 0.19 -0.55 8.53 8.40 1i2vA18 ASN 13 HA 0.02 0.10 0.34 -0.75 4.76 4.47 1i2vA18 ASN 13 HB2 -0.02 -0.14 0.21 -0.04 2.88 2.89 1i2vA18 ASN 13 HB3 -0.02 0.10 0.17 -0.04 2.79 2.99 1i2vA18 ASN 13 HD21 -0.01 0.00 -0.18 -0.04 7.03 6.80 1i2vA18 ASN 13 HD22 0.00 0.02 -0.13 -0.04 7.74 7.59 1i2vA18 TYR 14 H 0.18 -0.01 -0.71 -0.55 8.29 7.19 1i2vA18 TYR 14 HA 0.04 -0.12 0.25 -0.75 4.56 3.98 1i2vA18 TYR 14 HB2 0.12 0.07 0.08 -0.04 3.06 3.30 1i2vA18 TYR 14 HB3 0.09 -0.04 0.07 -0.04 2.98 3.06 1i2vA18 TYR 14 HD2 0.08 -0.06 -0.18 -0.04 7.15 6.94 1i2vA18 TYR 14 HE2 -0.08 -0.09 -0.22 -0.04 6.85 6.42 1i2vA18 THR 15 H -0.33 0.11 0.01 -0.55 8.28 7.52 1i2vA18 THR 15 HA -0.40 0.19 0.76 -0.75 4.39 4.18 1i2vA18 THR 15 HB -0.16 0.13 -0.02 -0.04 4.32 4.23 1i2vA18 THR 15 HG23 -0.13 -0.05 -0.18 -0.04 1.22 0.81 1i2vA18 SER 16 H -0.26 0.03 0.04 -0.55 8.46 7.73 1i2vA18 SER 16 HA -0.19 0.20 0.72 -0.75 4.49 4.46 1i2vA18 SER 16 HB2 -0.18 -0.02 -0.04 -0.04 3.95 3.67 1i2vA18 SER 16 HB3 -0.11 0.03 -0.09 -0.04 3.93 3.72 1i2vA18 ASP 17 H -0.12 0.12 0.06 -0.55 8.40 7.92 1i2vA18 ASP 17 HA -0.04 0.26 0.78 -0.75 4.63 4.87 1i2vA18 ASP 17 HB2 -0.03 -0.01 0.14 -0.04 2.71 2.76 1i2vA18 ASP 17 HB3 -0.05 0.11 0.03 -0.04 2.70 2.75 1i2vA18 CYS 18 H -0.04 0.39 -0.37 -0.55 8.50 7.93 1i2vA18 CYS 18 HA -0.04 0.07 0.21 -0.75 4.58 4.06 1i2vA18 CYS 18 HB2 0.00 0.07 -0.05 -0.04 2.97 2.95 1i2vA18 CYS 18 HB3 0.02 -0.06 -0.05 -0.04 2.97 2.84 1i2vA18 ASN 19 H 0.01 0.19 -0.18 -0.55 8.53 8.00 1i2vA18 ASN 19 HA 0.02 -0.05 0.31 -0.75 4.76 4.29 1i2vA18 ASN 19 HB2 0.03 0.11 0.07 -0.04 2.88 3.04 1i2vA18 ASN 19 HB3 0.01 -0.01 -0.05 -0.04 2.79 2.71 1i2vA18 ASN 19 HD21 0.01 0.01 -0.11 -0.04 7.03 6.89 1i2vA18 ASN 19 HD22 0.02 0.04 -0.05 -0.04 7.74 7.71 1i2vA18 GLY 20 H -0.01 0.01 -0.71 -0.55 8.43 7.17 1i2vA18 GLY 20 HA2 -0.02 0.06 0.44 -0.51 4.01 3.98 1i2vA18 GLY 20 HA3 -0.03 0.02 0.33 -0.51 4.01 3.82 1i2vA18 GLU 21 H -0.04 0.66 0.14 -0.55 8.60 8.82 1i2vA18 GLU 21 HA -0.05 0.03 0.36 -0.75 4.29 3.87 1i2vA18 GLU 21 HB2 -0.07 -0.13 0.01 -0.04 2.09 1.86 1i2vA18 GLU 21 HB3 -0.05 0.01 -0.08 -0.04 1.99 1.82 1i2vA18 GLU 21 HG2 -0.06 0.05 0.05 -0.04 2.34 2.34 1i2vA18 GLU 21 HG3 -0.07 -0.02 0.03 -0.04 2.34 2.24 1i2vA18 CYS 22 H -0.01 0.58 -0.53 -0.55 8.50 8.00 1i2vA18 CYS 22 HA 0.06 0.08 0.45 -0.75 4.58 4.42 1i2vA18 CYS 22 HB2 0.04 0.02 -0.01 -0.04 2.97 2.97 1i2vA18 CYS 22 HB3 0.11 0.12 -0.23 -0.04 2.97 2.92 1i2vA18 LEU 23 H 0.00 0.63 0.05 -0.55 8.37 8.50 1i2vA18 LEU 23 HA 0.00 0.21 0.44 -0.75 4.35 4.25 1i2vA18 LEU 23 HB2 -0.01 0.07 0.28 -0.04 1.64 1.93 1i2vA18 LEU 23 HB3 -0.01 -0.05 0.03 -0.04 1.64 1.56 1i2vA18 LEU 23 HG 0.02 0.10 0.04 -0.04 1.64 1.75 1i2vA18 LEU 23 HD13 0.00 -0.05 -0.08 -0.04 0.93 0.75 1i2vA18 LEU 23 HD23 0.02 0.04 0.01 -0.04 0.89 0.91 1i2vA18 LEU 24 H -0.05 0.55 -0.35 -0.55 8.37 7.97 1i2vA18 LEU 24 HA -0.06 0.02 0.42 -0.75 4.35 3.98 1i2vA18 LEU 24 HB2 -0.06 0.06 0.14 -0.04 1.64 1.74 1i2vA18 LEU 24 HB3 -0.08 0.05 -0.04 -0.04 1.64 1.53 1i2vA18 LEU 24 HG -0.04 -0.02 -0.00 -0.04 1.64 1.53 1i2vA18 LEU 24 HD13 -0.05 -0.03 -0.05 -0.04 0.93 0.76 1i2vA18 LEU 24 HD23 -0.05 -0.00 0.04 -0.04 0.89 0.84 1i2vA18 ARG 25 H -0.14 0.24 -0.47 -0.55 8.46 7.54 1i2vA18 ARG 25 HA -0.25 0.10 0.68 -0.75 4.34 4.11 1i2vA18 ARG 25 HB2 -0.36 0.09 0.21 -0.04 1.90 1.79 1i2vA18 ARG 25 HB3 -1.13 -0.06 0.12 -0.04 1.80 0.70 1i2vA18 ARG 25 HG2 -0.23 -0.04 0.07 -0.04 1.67 1.43 1i2vA18 ARG 25 HG3 -0.17 -0.02 -0.05 -0.04 1.67 1.39 1i2vA18 ARG 25 HD2 -0.05 0.01 0.06 -0.04 3.22 3.19 1i2vA18 ARG 25 HD3 -0.07 -0.03 0.06 -0.04 3.22 3.13 1i2vA18 GLY 26 H -0.14 0.29 -0.63 -0.55 8.43 7.41 1i2vA18 GLY 26 HA2 -0.04 0.05 0.31 -0.51 4.01 3.81 1i2vA18 GLY 26 HA3 -0.09 0.04 0.53 -0.51 4.01 3.98 1i2vA18 TYR 27 H -0.09 0.46 -0.14 -0.55 8.29 7.97 1i2vA18 TYR 27 HA 0.00 0.09 0.54 -0.75 4.56 4.44 1i2vA18 TYR 27 HB2 -0.01 0.04 -0.01 -0.04 3.06 3.04 1i2vA18 TYR 27 HB3 -0.00 -0.11 -0.00 -0.04 2.98 2.82 1i2vA18 TYR 27 HD2 -0.01 0.01 -0.14 -0.04 7.15 6.97 1i2vA18 TYR 27 HE2 -0.01 0.04 -0.03 -0.04 6.85 6.80 1i2vA18 LYS 28 H 0.11 0.05 0.02 -0.55 8.42 8.04 1i2vA18 LYS 28 HA 0.06 0.16 0.60 -0.75 4.32 4.38 1i2vA18 LYS 28 HB2 0.04 -0.00 0.11 -0.04 1.87 1.97 1i2vA18 LYS 28 HB3 0.04 0.02 0.08 -0.04 1.79 1.89 1i2vA18 LYS 28 HG2 0.02 -0.19 -0.23 -0.04 1.46 1.02 1i2vA18 LYS 28 HG3 0.02 0.25 0.10 -0.04 1.46 1.79 1i2vA18 LYS 28 HD2 0.06 0.01 0.04 -0.04 1.69 1.75 1i2vA18 LYS 28 HD3 0.00 -0.10 0.03 -0.04 1.68 1.56 1i2vA18 LYS 28 HE2 0.02 0.02 0.06 -0.04 2.99 3.05 1i2vA18 LYS 28 HE3 0.03 -0.02 0.03 -0.04 2.99 2.98 1i2vA18 GLY 29 H 0.04 0.10 0.12 -0.55 8.43 8.14 1i2vA18 GLY 29 HA2 0.04 -0.07 0.38 -0.51 4.01 3.86 1i2vA18 GLY 29 HA3 0.05 0.04 0.38 -0.51 4.01 3.96 1i2vA18 GLY 30 H 0.04 -0.06 0.17 -0.55 8.43 8.03 1i2vA18 GLY 30 HA2 -0.03 0.10 0.67 -0.51 4.01 4.24 1i2vA18 GLY 30 HA3 -0.00 -0.03 0.34 -0.51 4.01 3.81 1i2vA18 HIS 31 H -0.18 0.82 0.34 -0.55 8.41 8.84 1i2vA18 HIS 31 HA 0.05 -0.05 0.47 -0.75 4.63 4.35 1i2vA18 HIS 31 HB2 0.06 -0.05 0.11 -0.04 3.26 3.34 1i2vA18 HIS 31 HB3 0.05 0.15 -0.21 -0.04 3.20 3.15 1i2vA18 HIS 31 HD2 0.10 0.12 -0.72 -0.04 6.97 6.43 1i2vA18 HIS 31 HE1 0.02 -0.04 -0.08 -0.04 7.75 7.60 1i2vA18 CYS 32 H 0.22 0.16 0.15 -0.55 8.50 8.48 1i2vA18 CYS 32 HA 0.20 0.02 1.00 -0.75 4.58 5.06 1i2vA18 CYS 32 HB2 0.12 0.00 0.08 -0.04 2.97 3.13 1i2vA18 CYS 32 HB3 0.13 0.03 0.03 -0.04 2.97 3.11 1i2vA18 GLY 33 H 0.31 0.61 0.30 -0.55 8.43 9.11 1i2vA18 GLY 33 HA2 0.21 0.04 0.24 -0.51 4.01 3.99 1i2vA18 GLY 33 HA3 0.15 -0.23 0.39 -0.51 4.01 3.81 1i2vA18 SER 34 H 0.08 -0.19 0.11 -0.55 8.46 7.92 1i2vA18 SER 34 HA -0.03 0.22 0.61 -0.75 4.49 4.54 1i2vA18 SER 34 HB2 -0.02 0.07 -0.26 -0.04 3.95 3.69 1i2vA18 SER 34 HB3 0.03 -0.03 -0.06 -0.04 3.93 3.83 1i2vA18 PHE 35 H 0.11 0.01 -0.05 -0.55 8.34 7.85 1i2vA18 PHE 35 HA 0.00 0.05 0.44 -0.75 4.62 4.36 1i2vA18 PHE 35 HB2 -0.03 0.18 -0.26 -0.04 3.15 3.00 1i2vA18 PHE 35 HB3 -0.02 0.00 0.11 -0.04 3.06 3.11 1i2vA18 PHE 35 HD2 -0.01 0.06 0.07 -0.04 7.28 7.35 1i2vA18 PHE 35 HE2 -0.00 -0.00 0.00 -0.04 7.38 7.34 1i2vA18 PHE 35 HZ -0.00 -0.00 -0.00 -0.04 7.32 7.27 1i2vA18 ALA 36 H -0.14 0.09 0.10 -0.55 8.40 7.90 1i2vA18 ALA 36 HA -0.10 0.06 0.36 -0.75 4.34 3.90 1i2vA18 ALA 36 HB3 -0.07 0.07 0.24 -0.04 1.41 1.60 1i2vA18 ASN 37 H 0.01 -0.06 0.06 -0.55 8.53 8.00 1i2vA18 ASN 37 HA 0.05 0.33 0.80 -0.75 4.76 5.20 1i2vA18 ASN 37 HB2 0.07 -0.12 0.04 -0.04 2.88 2.83 1i2vA18 ASN 37 HB3 0.11 0.02 0.17 -0.04 2.79 3.04 1i2vA18 ASN 37 HD21 0.06 0.11 -0.01 -0.04 7.03 7.14 1i2vA18 ASN 37 HD22 0.14 0.07 -0.02 -0.04 7.74 7.89 1i2vA18 VAL 38 H 0.13 0.04 0.13 -0.55 8.24 8.00 1i2vA18 VAL 38 HA 0.09 0.14 0.35 -0.75 4.13 3.95 1i2vA18 VAL 38 HB 0.08 -0.03 0.17 -0.04 2.12 2.30 1i2vA18 VAL 38 HG13 0.05 0.08 0.03 -0.04 0.97 1.09 1i2vA18 VAL 38 HG23 0.07 0.01 -0.26 -0.04 0.95 0.73 1i2vA18 ASN 39 H 0.18 0.13 0.24 -0.55 8.53 8.53 1i2vA18 ASN 39 HA 0.09 -0.15 0.65 -0.75 4.76 4.59 1i2vA18 ASN 39 HB2 0.34 -0.07 -0.06 -0.04 2.88 3.04 1i2vA18 ASN 39 HB3 0.08 0.18 0.17 -0.04 2.79 3.18 1i2vA18 ASN 39 HD21 0.14 -0.08 -0.14 -0.04 7.03 6.91 1i2vA18 ASN 39 HD22 0.07 0.01 0.01 -0.04 7.74 7.79 1i2vA18 CYS 40 H -0.10 0.72 0.32 -0.55 8.50 8.89 1i2vA18 CYS 40 HA 0.17 0.07 1.11 -0.75 4.58 5.17 1i2vA18 CYS 40 HB2 -0.05 0.08 -0.44 -0.04 2.97 2.52 1i2vA18 CYS 40 HB3 -0.07 -0.02 -0.16 -0.04 2.97 2.67 1i2vA18 TRP 41 H 0.14 0.80 0.42 -0.55 7.97 8.79 1i2vA18 TRP 41 HA -0.06 -0.00 0.72 -0.75 4.62 4.53 1i2vA18 TRP 41 HB2 -0.13 0.11 -0.10 -0.04 3.23 3.07 1i2vA18 TRP 41 HB3 -0.09 -0.02 -0.03 -0.04 3.23 3.04 1i2vA18 TRP 41 HD1 0.03 -0.15 -0.50 -0.04 7.22 6.56 1i2vA18 TRP 41 HE1 0.03 -0.10 -0.14 -0.04 10.20 9.95 1i2vA18 TRP 41 HE3 -0.03 -0.05 -0.20 -0.04 7.59 7.26 1i2vA18 TRP 41 HZ2 0.02 -0.01 -0.04 -0.04 7.44 7.36 1i2vA18 TRP 41 HZ3 -0.01 0.07 -0.09 -0.04 7.13 7.06 1i2vA18 TRP 41 HH2 0.01 0.03 -0.03 -0.04 7.19 7.15 1i2vA18 CYS 42 H 0.12 0.28 0.01 -0.55 8.50 8.35 1i2vA18 CYS 42 HA -0.06 0.03 0.80 -0.75 4.58 4.60 1i2vA18 CYS 42 HB2 -0.13 0.01 0.19 -0.04 2.97 2.99 1i2vA18 CYS 42 HB3 -0.05 -0.07 0.09 -0.04 2.97 2.89 1i2vA18 GLU 43 H -0.03 0.28 -0.11 -0.55 8.60 8.20 1i2vA18 GLU 43 HA 0.02 0.09 0.68 -0.75 4.29 4.32 1i2vA18 GLU 43 HB2 0.09 -0.06 -0.14 -0.04 2.09 1.93 1i2vA18 GLU 43 HB3 0.07 0.17 0.21 -0.04 1.99 2.40 1i2vA18 GLU 43 HG2 0.09 -0.03 -0.03 -0.04 2.34 2.32 1i2vA18 GLU 43 HG3 0.23 0.01 0.03 -0.04 2.34 2.56 1i2vA18 THR 44 H -0.05 0.12 -0.14 -0.55 8.28 7.66 1i2vA18 THR 44 HA -0.02 0.18 0.54 -0.75 4.39 4.33 1i2vA18 THR 44 HB -0.19 -0.04 -0.02 -0.04 4.32 4.02 1i2vA18 THR 44 HG23 -0.10 0.01 -0.04 -0.04 1.22 1.04