============================================================================= 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 21.533 3.333 -12.527 -99.200 -91.000 TRP6 9 1.020 22.332 1.278 -13.343 -99.200 -91.000 TYR 14 0.840 19.242 0.041 -10.663 -99.200 -91.000 TYR 27 0.840 2.029 -4.223 -8.009 -99.200 -91.000 HIS 31 0.900 6.326 5.713 -5.103 -99.200 -91.000 PHE 35 1.000 12.002 15.827 -0.337 -99.200 -91.000 TRP 41 1.040 8.836 1.327 -1.228 -99.200 -91.000 TRP6 41 1.020 7.861 -0.187 0.274 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i2vA14 ASP 1 HA 0.03 -0.17 0.10 -0.75 4.63 3.84 1i2vA14 ASP 1 HB2 0.43 -0.09 -0.19 -0.04 2.71 2.83 1i2vA14 ASP 1 HB3 0.25 0.21 -0.07 -0.04 2.70 3.05 1i2vA14 LYS 2 H -0.08 0.02 -0.03 -0.55 8.42 7.77 1i2vA14 LYS 2 HA -0.03 0.18 0.85 -0.75 4.32 4.56 1i2vA14 LYS 2 HB2 -0.87 -0.15 0.16 -0.04 1.87 0.97 1i2vA14 LYS 2 HB3 -0.81 0.14 0.09 -0.04 1.79 1.17 1i2vA14 LYS 2 HG2 -0.18 -0.04 -0.14 -0.04 1.46 1.06 1i2vA14 LYS 2 HG3 -0.45 0.02 -0.00 -0.04 1.46 0.99 1i2vA14 LYS 2 HD2 0.10 0.05 0.03 -0.04 1.69 1.83 1i2vA14 LYS 2 HD3 -0.00 0.05 0.04 -0.04 1.68 1.72 1i2vA14 LYS 2 HE2 0.03 -0.00 -0.03 -0.04 2.99 2.95 1i2vA14 LYS 2 HE3 0.10 0.00 -0.01 -0.04 2.99 3.05 1i2vA14 LEU 3 H -0.05 0.23 0.15 -0.55 8.37 8.16 1i2vA14 LEU 3 HA -0.56 -0.00 0.53 -0.75 4.35 3.57 1i2vA14 LEU 3 HB2 -1.10 0.05 0.14 -0.04 1.64 0.69 1i2vA14 LEU 3 HB3 -0.42 0.03 0.03 -0.04 1.64 1.23 1i2vA14 LEU 3 HG -1.45 0.20 0.27 -0.04 1.64 0.62 1i2vA14 LEU 3 HD13 -1.10 -0.00 0.03 -0.04 0.93 -0.19 1i2vA14 LEU 3 HD23 -0.38 -0.00 -0.15 -0.04 0.89 0.31 1i2vA14 ILE 4 H -0.44 0.17 0.21 -0.55 8.25 7.64 1i2vA14 ILE 4 HA -0.09 0.23 0.72 -0.75 4.18 4.29 1i2vA14 ILE 4 HB -0.08 -0.01 -0.12 -0.04 1.89 1.64 1i2vA14 ILE 4 HG12 -0.19 0.01 -0.33 -0.04 1.49 0.94 1i2vA14 ILE 4 HG13 -0.17 0.01 -0.15 -0.04 1.21 0.86 1i2vA14 ILE 4 HG23 0.03 0.04 -0.35 -0.04 0.93 0.61 1i2vA14 ILE 4 HD13 -0.08 -0.02 -0.15 -0.04 0.88 0.59 1i2vA14 GLY 5 H -0.30 0.13 0.23 -0.55 8.43 7.94 1i2vA14 GLY 5 HA2 -0.18 0.05 0.37 -0.51 4.01 3.75 1i2vA14 GLY 5 HA3 -0.15 0.22 0.54 -0.51 4.01 4.11 1i2vA14 SER 6 H -0.09 0.76 0.25 -0.55 8.46 8.83 1i2vA14 SER 6 HA -0.06 0.08 0.93 -0.75 4.49 4.68 1i2vA14 SER 6 HB2 -0.01 0.09 0.04 -0.04 3.95 4.03 1i2vA14 SER 6 HB3 0.04 0.05 -0.12 -0.04 3.93 3.85 1i2vA14 CYS 7 H 0.03 0.34 -0.12 -0.55 8.50 8.20 1i2vA14 CYS 7 HA 0.03 0.04 0.72 -0.75 4.58 4.62 1i2vA14 CYS 7 HB2 -0.01 0.00 -0.51 -0.04 2.97 2.42 1i2vA14 CYS 7 HB3 0.04 -0.00 -0.13 -0.04 2.97 2.84 1i2vA14 VAL 8 H 0.17 0.17 -0.25 -0.55 8.24 7.78 1i2vA14 VAL 8 HA 0.06 0.21 0.83 -0.75 4.13 4.47 1i2vA14 VAL 8 HB 0.03 -0.06 0.06 -0.04 2.12 2.11 1i2vA14 VAL 8 HG13 0.02 0.03 -0.16 -0.04 0.97 0.82 1i2vA14 VAL 8 HG23 0.04 -0.00 -0.19 -0.04 0.95 0.76 1i2vA14 TRP 9 H 0.08 0.23 0.03 -0.55 7.97 7.76 1i2vA14 TRP 9 HA -1.24 0.05 0.48 -0.75 4.62 3.16 1i2vA14 TRP 9 HB2 -0.12 -0.01 0.15 -0.04 3.23 3.21 1i2vA14 TRP 9 HB3 -0.17 0.07 0.17 -0.04 3.23 3.26 1i2vA14 TRP 9 HD1 0.04 0.00 0.01 -0.04 7.22 7.23 1i2vA14 TRP 9 HE1 0.12 0.03 -0.01 -0.04 10.20 10.30 1i2vA14 TRP 9 HE3 -0.41 0.05 -0.15 -0.04 7.59 7.03 1i2vA14 TRP 9 HZ2 0.13 0.02 -0.03 -0.04 7.44 7.51 1i2vA14 TRP 9 HZ3 -0.06 0.02 -0.05 -0.04 7.13 7.00 1i2vA14 TRP 9 HH2 0.09 0.02 -0.04 -0.04 7.19 7.23 1i2vA14 GLY 10 H -0.30 0.28 0.33 -0.55 8.43 8.19 1i2vA14 GLY 10 HA2 0.08 0.02 0.31 -0.51 4.01 3.91 1i2vA14 GLY 10 HA3 0.04 0.17 0.75 -0.51 4.01 4.46 1i2vA14 ALA 11 H -0.08 0.29 0.02 -0.55 8.40 8.08 1i2vA14 ALA 11 HA 0.01 0.18 0.72 -0.75 4.34 4.50 1i2vA14 ALA 11 HB3 0.02 -0.02 0.08 -0.04 1.41 1.45 1i2vA14 VAL 12 H 0.02 0.10 0.16 -0.55 8.24 7.96 1i2vA14 VAL 12 HA 0.03 0.15 0.58 -0.75 4.13 4.14 1i2vA14 VAL 12 HB 0.00 0.02 0.00 -0.04 2.12 2.11 1i2vA14 VAL 12 HG13 0.00 0.01 0.10 -0.04 0.97 1.04 1i2vA14 VAL 12 HG23 0.01 0.02 0.06 -0.04 0.95 1.01 1i2vA14 ASN 13 H 0.00 0.18 0.17 -0.55 8.53 8.34 1i2vA14 ASN 13 HA -0.04 0.12 0.34 -0.75 4.76 4.43 1i2vA14 ASN 13 HB2 -0.07 -0.05 0.30 -0.04 2.88 3.02 1i2vA14 ASN 13 HB3 -0.05 0.07 0.11 -0.04 2.79 2.88 1i2vA14 ASN 13 HD21 -0.02 0.02 -0.15 -0.04 7.03 6.83 1i2vA14 ASN 13 HD22 -0.02 0.02 -0.16 -0.04 7.74 7.54 1i2vA14 TYR 14 H 0.07 0.01 -0.73 -0.55 8.29 7.09 1i2vA14 TYR 14 HA -0.14 -0.11 0.22 -0.75 4.56 3.78 1i2vA14 TYR 14 HB2 -0.12 0.23 0.02 -0.04 3.06 3.15 1i2vA14 TYR 14 HB3 -0.17 -0.00 0.00 -0.04 2.98 2.76 1i2vA14 TYR 14 HD2 -0.39 -0.06 -0.17 -0.04 7.15 6.49 1i2vA14 TYR 14 HE2 -1.32 -0.00 -0.22 -0.04 6.85 5.27 1i2vA14 THR 15 H -0.37 0.19 0.15 -0.55 8.28 7.71 1i2vA14 THR 15 HA -0.37 0.22 0.60 -0.75 4.39 4.08 1i2vA14 THR 15 HB -0.27 -0.04 0.22 -0.04 4.32 4.19 1i2vA14 THR 15 HG23 -0.19 -0.06 -0.28 -0.04 1.22 0.64 1i2vA14 SER 16 H -0.72 0.09 0.00 -0.55 8.46 7.29 1i2vA14 SER 16 HA -0.50 0.01 0.30 -0.75 4.49 3.55 1i2vA14 SER 16 HB2 -1.11 0.07 -0.31 -0.04 3.95 2.55 1i2vA14 SER 16 HB3 -0.37 0.06 0.11 -0.04 3.93 3.68 1i2vA14 ASP 17 H -0.31 0.32 -1.06 -0.55 8.40 6.80 1i2vA14 ASP 17 HA -0.08 0.20 0.67 -0.75 4.63 4.67 1i2vA14 ASP 17 HB2 -0.06 -0.04 0.08 -0.04 2.71 2.65 1i2vA14 ASP 17 HB3 -0.08 0.15 -0.15 -0.04 2.70 2.58 1i2vA14 CYS 18 H -0.09 0.24 -0.18 -0.55 8.50 7.93 1i2vA14 CYS 18 HA -0.09 0.09 0.26 -0.75 4.58 4.09 1i2vA14 CYS 18 HB2 -0.05 -0.01 -0.01 -0.04 2.97 2.86 1i2vA14 CYS 18 HB3 -0.01 0.04 -0.12 -0.04 2.97 2.85 1i2vA14 ASN 19 H -0.00 0.16 -0.19 -0.55 8.53 7.95 1i2vA14 ASN 19 HA 0.03 -0.05 0.29 -0.75 4.76 4.28 1i2vA14 ASN 19 HB2 0.02 0.03 0.04 -0.04 2.88 2.93 1i2vA14 ASN 19 HB3 0.01 0.06 -0.13 -0.04 2.79 2.68 1i2vA14 ASN 19 HD21 0.03 0.01 0.12 -0.04 7.03 7.14 1i2vA14 ASN 19 HD22 0.03 0.04 -0.00 -0.04 7.74 7.77 1i2vA14 GLY 20 H -0.03 -0.03 -1.07 -0.55 8.43 6.75 1i2vA14 GLY 20 HA2 -0.02 0.10 0.48 -0.51 4.01 4.06 1i2vA14 GLY 20 HA3 -0.04 0.04 0.29 -0.51 4.01 3.79 1i2vA14 GLU 21 H -0.07 0.65 0.16 -0.55 8.60 8.80 1i2vA14 GLU 21 HA -0.06 0.05 0.34 -0.75 4.29 3.85 1i2vA14 GLU 21 HB2 -0.12 -0.04 0.04 -0.04 2.09 1.93 1i2vA14 GLU 21 HB3 -0.07 -0.01 -0.05 -0.04 1.99 1.81 1i2vA14 GLU 21 HG2 -0.07 0.04 -0.02 -0.04 2.34 2.25 1i2vA14 GLU 21 HG3 -0.09 0.01 0.05 -0.04 2.34 2.27 1i2vA14 CYS 22 H -0.00 0.54 -0.58 -0.55 8.50 7.91 1i2vA14 CYS 22 HA 0.20 0.09 0.45 -0.75 4.58 4.56 1i2vA14 CYS 22 HB2 0.06 0.03 -0.06 -0.04 2.97 2.97 1i2vA14 CYS 22 HB3 0.17 0.08 -0.22 -0.04 2.97 2.96 1i2vA14 LEU 23 H 0.01 0.39 -0.17 -0.55 8.37 8.06 1i2vA14 LEU 23 HA -0.00 0.19 0.47 -0.75 4.35 4.25 1i2vA14 LEU 23 HB2 -0.01 0.08 0.38 -0.04 1.64 2.05 1i2vA14 LEU 23 HB3 -0.02 -0.08 0.02 -0.04 1.64 1.52 1i2vA14 LEU 23 HG 0.02 0.02 0.08 -0.04 1.64 1.72 1i2vA14 LEU 23 HD13 0.00 -0.05 -0.05 -0.04 0.93 0.79 1i2vA14 LEU 23 HD23 0.01 -0.00 0.04 -0.04 0.89 0.89 1i2vA14 LEU 24 H -0.05 0.59 -0.33 -0.55 8.37 8.04 1i2vA14 LEU 24 HA -0.06 0.03 0.40 -0.75 4.35 3.96 1i2vA14 LEU 24 HB2 -0.06 0.04 0.08 -0.04 1.64 1.66 1i2vA14 LEU 24 HB3 -0.08 0.05 -0.05 -0.04 1.64 1.52 1i2vA14 LEU 24 HG -0.05 -0.03 -0.04 -0.04 1.64 1.48 1i2vA14 LEU 24 HD13 -0.06 -0.03 -0.06 -0.04 0.93 0.75 1i2vA14 LEU 24 HD23 -0.05 -0.00 0.04 -0.04 0.89 0.83 1i2vA14 ARG 25 H -0.15 0.22 -0.54 -0.55 8.46 7.43 1i2vA14 ARG 25 HA -0.27 0.09 0.66 -0.75 4.34 4.07 1i2vA14 ARG 25 HB2 -0.54 0.10 0.19 -0.04 1.90 1.60 1i2vA14 ARG 25 HB3 -1.67 -0.07 0.09 -0.04 1.80 0.12 1i2vA14 ARG 25 HG2 -0.11 -0.04 0.06 -0.04 1.67 1.54 1i2vA14 ARG 25 HG3 -0.18 -0.02 0.05 -0.04 1.67 1.48 1i2vA14 ARG 25 HD2 0.05 -0.01 0.05 -0.04 3.22 3.27 1i2vA14 ARG 25 HD3 -0.00 -0.04 0.04 -0.04 3.22 3.18 1i2vA14 GLY 26 H -0.17 0.29 -0.56 -0.55 8.43 7.44 1i2vA14 GLY 26 HA2 -0.07 0.05 0.31 -0.51 4.01 3.79 1i2vA14 GLY 26 HA3 -0.13 0.04 0.54 -0.51 4.01 3.95 1i2vA14 TYR 27 H -0.19 0.45 -0.11 -0.55 8.29 7.89 1i2vA14 TYR 27 HA 0.01 0.07 0.50 -0.75 4.56 4.38 1i2vA14 TYR 27 HB2 0.01 -0.01 -0.05 -0.04 3.06 2.96 1i2vA14 TYR 27 HB3 0.03 -0.14 0.01 -0.04 2.98 2.84 1i2vA14 TYR 27 HD2 0.00 -0.02 -0.04 -0.04 7.15 7.05 1i2vA14 TYR 27 HE2 -0.01 0.05 -0.02 -0.04 6.85 6.83 1i2vA14 LYS 28 H 0.16 0.04 0.03 -0.55 8.42 8.10 1i2vA14 LYS 28 HA 0.07 0.15 0.57 -0.75 4.32 4.35 1i2vA14 LYS 28 HB2 0.06 0.18 0.03 -0.04 1.87 2.10 1i2vA14 LYS 28 HB3 0.05 -0.05 0.12 -0.04 1.79 1.86 1i2vA14 LYS 28 HG2 0.04 -0.00 0.03 -0.04 1.46 1.49 1i2vA14 LYS 28 HG3 0.07 0.05 -0.10 -0.04 1.46 1.43 1i2vA14 LYS 28 HD2 0.06 0.02 0.03 -0.04 1.69 1.76 1i2vA14 LYS 28 HD3 0.09 -0.13 0.07 -0.04 1.68 1.67 1i2vA14 LYS 28 HE2 0.03 0.24 0.18 -0.04 2.99 3.40 1i2vA14 LYS 28 HE3 0.03 -0.05 0.06 -0.04 2.99 2.99 1i2vA14 GLY 29 H 0.05 0.11 0.12 -0.55 8.43 8.15 1i2vA14 GLY 29 HA2 0.05 -0.08 0.38 -0.51 4.01 3.86 1i2vA14 GLY 29 HA3 0.05 0.03 0.38 -0.51 4.01 3.96 1i2vA14 GLY 30 H 0.07 -0.06 0.12 -0.55 8.43 8.01 1i2vA14 GLY 30 HA2 0.17 0.06 0.50 -0.51 4.01 4.23 1i2vA14 GLY 30 HA3 0.10 -0.04 0.31 -0.51 4.01 3.87 1i2vA14 HIS 31 H 0.05 0.77 0.33 -0.55 8.41 9.02 1i2vA14 HIS 31 HA 0.04 -0.03 0.47 -0.75 4.63 4.36 1i2vA14 HIS 31 HB2 0.05 -0.04 0.09 -0.04 3.26 3.32 1i2vA14 HIS 31 HB3 0.04 0.13 -0.27 -0.04 3.20 3.06 1i2vA14 HIS 31 HD2 0.06 0.28 -0.30 -0.04 6.97 6.96 1i2vA14 HIS 31 HE1 0.08 0.17 -0.19 -0.04 7.75 7.76 1i2vA14 CYS 32 H 0.11 0.17 0.15 -0.55 8.50 8.38 1i2vA14 CYS 32 HA -0.05 0.03 1.02 -0.75 4.58 4.82 1i2vA14 CYS 32 HB2 0.06 0.02 0.10 -0.04 2.97 3.10 1i2vA14 CYS 32 HB3 0.05 0.02 0.03 -0.04 2.97 3.03 1i2vA14 GLY 33 H 0.13 0.60 0.31 -0.55 8.43 8.93 1i2vA14 GLY 33 HA2 0.12 0.05 0.25 -0.51 4.01 3.92 1i2vA14 GLY 33 HA3 0.10 -0.24 0.41 -0.51 4.01 3.77 1i2vA14 SER 34 H 0.10 -0.19 0.12 -0.55 8.46 7.94 1i2vA14 SER 34 HA 0.16 0.21 0.59 -0.75 4.49 4.70 1i2vA14 SER 34 HB2 0.03 0.12 -0.24 -0.04 3.95 3.82 1i2vA14 SER 34 HB3 0.06 -0.06 -0.06 -0.04 3.93 3.82 1i2vA14 PHE 35 H 0.13 0.01 -0.05 -0.55 8.34 7.88 1i2vA14 PHE 35 HA 0.03 0.05 0.45 -0.75 4.62 4.38 1i2vA14 PHE 35 HB2 0.00 0.18 -0.25 -0.04 3.15 3.04 1i2vA14 PHE 35 HB3 0.00 0.00 0.11 -0.04 3.06 3.13 1i2vA14 PHE 35 HD2 0.01 0.05 0.07 -0.04 7.28 7.37 1i2vA14 PHE 35 HE2 0.01 0.00 0.00 -0.04 7.38 7.35 1i2vA14 PHE 35 HZ 0.01 -0.00 0.00 -0.04 7.32 7.28 1i2vA14 ALA 36 H -0.13 0.09 0.11 -0.55 8.40 7.92 1i2vA14 ALA 36 HA -0.11 0.06 0.36 -0.75 4.34 3.90 1i2vA14 ALA 36 HB3 -0.07 0.07 0.24 -0.04 1.41 1.60 1i2vA14 ASN 37 H 0.01 -0.06 0.08 -0.55 8.53 8.01 1i2vA14 ASN 37 HA 0.04 0.34 0.82 -0.75 4.76 5.21 1i2vA14 ASN 37 HB2 0.06 -0.13 0.04 -0.04 2.88 2.81 1i2vA14 ASN 37 HB3 0.08 0.00 0.19 -0.04 2.79 3.02 1i2vA14 ASN 37 HD21 0.09 0.08 -0.00 -0.04 7.03 7.16 1i2vA14 ASN 37 HD22 0.05 0.15 0.05 -0.04 7.74 7.95 1i2vA14 VAL 38 H 0.09 0.07 0.15 -0.55 8.24 8.00 1i2vA14 VAL 38 HA 0.05 0.14 0.40 -0.75 4.13 3.96 1i2vA14 VAL 38 HB 0.04 -0.04 0.19 -0.04 2.12 2.27 1i2vA14 VAL 38 HG13 0.03 0.04 -0.08 -0.04 0.97 0.92 1i2vA14 VAL 38 HG23 0.05 -0.00 -0.13 -0.04 0.95 0.83 1i2vA14 ASN 39 H 0.11 0.14 0.27 -0.55 8.53 8.51 1i2vA14 ASN 39 HA 0.02 -0.10 0.78 -0.75 4.76 4.71 1i2vA14 ASN 39 HB2 0.37 -0.06 -0.01 -0.04 2.88 3.15 1i2vA14 ASN 39 HB3 0.03 0.19 0.20 -0.04 2.79 3.17 1i2vA14 ASN 39 HD21 0.16 -0.13 -0.20 -0.04 7.03 6.82 1i2vA14 ASN 39 HD22 0.09 0.08 -0.11 -0.04 7.74 7.76 1i2vA14 CYS 40 H -0.17 0.71 0.35 -0.55 8.50 8.85 1i2vA14 CYS 40 HA 0.00 0.08 1.10 -0.75 4.58 5.00 1i2vA14 CYS 40 HB2 -0.12 0.02 -0.42 -0.04 2.97 2.41 1i2vA14 CYS 40 HB3 -0.16 -0.00 -0.13 -0.04 2.97 2.64 1i2vA14 TRP 41 H -0.13 0.81 0.43 -0.55 7.97 8.53 1i2vA14 TRP 41 HA -0.10 -0.01 0.67 -0.75 4.62 4.43 1i2vA14 TRP 41 HB2 -0.23 0.10 -0.11 -0.04 3.23 2.94 1i2vA14 TRP 41 HB3 -0.04 0.03 -0.09 -0.04 3.23 3.08 1i2vA14 TRP 41 HD1 -0.12 -0.18 -0.52 -0.04 7.22 6.36 1i2vA14 TRP 41 HE1 -0.03 -0.12 -0.13 -0.04 10.20 9.89 1i2vA14 TRP 41 HE3 -0.03 -0.00 -0.28 -0.04 7.59 7.23 1i2vA14 TRP 41 HZ2 -0.01 -0.03 -0.03 -0.04 7.44 7.33 1i2vA14 TRP 41 HZ3 -0.02 0.14 0.01 -0.04 7.13 7.21 1i2vA14 TRP 41 HH2 -0.01 0.01 -0.00 -0.04 7.19 7.14 1i2vA14 CYS 42 H 0.13 0.29 -0.11 -0.55 8.50 8.26 1i2vA14 CYS 42 HA 0.10 0.04 0.79 -0.75 4.58 4.76 1i2vA14 CYS 42 HB2 -0.29 -0.09 0.20 -0.04 2.97 2.75 1i2vA14 CYS 42 HB3 -0.08 -0.08 0.12 -0.04 2.97 2.88 1i2vA14 GLU 43 H 0.06 0.24 -0.08 -0.55 8.60 8.27 1i2vA14 GLU 43 HA 0.05 0.10 0.65 -0.75 4.29 4.33 1i2vA14 GLU 43 HB2 0.10 0.17 -0.03 -0.04 2.09 2.30 1i2vA14 GLU 43 HB3 0.01 0.02 0.10 -0.04 1.99 2.07 1i2vA14 GLU 43 HG2 -0.13 -0.03 -0.01 -0.04 2.34 2.13 1i2vA14 GLU 43 HG3 0.05 0.21 -0.08 -0.04 2.34 2.49 1i2vA14 THR 44 H -0.03 0.09 -0.10 -0.55 8.28 7.69 1i2vA14 THR 44 HA 0.01 0.16 0.47 -0.75 4.39 4.27 1i2vA14 THR 44 HB -0.01 0.08 0.05 -0.04 4.32 4.39 1i2vA14 THR 44 HG23 -0.24 -0.03 -0.03 -0.04 1.22 0.88