============================================================================= 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 20.316 5.095 -9.064 -99.200 -91.000 TRP6 9 1.020 20.242 4.603 -11.354 -99.200 -91.000 TYR 14 0.840 20.086 -0.507 -10.372 -99.200 -91.000 TYR 27 0.840 2.072 -4.377 -8.074 -99.200 -91.000 HIS 31 0.900 6.060 6.634 -5.832 -99.200 -91.000 PHE 35 1.000 14.926 15.392 1.274 -99.200 -91.000 TRP 41 1.040 8.512 1.708 -1.166 -99.200 -91.000 TRP6 41 1.020 7.780 0.124 0.395 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i2vA8 ASP 1 HA 0.01 -0.18 0.18 -0.75 4.63 3.88 1i2vA8 ASP 1 HB2 0.23 -0.03 -0.07 -0.04 2.71 2.80 1i2vA8 ASP 1 HB3 0.02 0.03 0.04 -0.04 2.70 2.75 1i2vA8 LYS 2 H -0.08 0.02 0.05 -0.55 8.42 7.86 1i2vA8 LYS 2 HA -0.01 0.17 0.86 -0.75 4.32 4.60 1i2vA8 LYS 2 HB2 -0.64 -0.14 0.19 -0.04 1.87 1.23 1i2vA8 LYS 2 HB3 -0.59 0.11 0.12 -0.04 1.79 1.39 1i2vA8 LYS 2 HG2 -0.11 -0.02 -0.07 -0.04 1.46 1.22 1i2vA8 LYS 2 HG3 -0.20 0.03 0.02 -0.04 1.46 1.27 1i2vA8 LYS 2 HD2 0.05 0.06 0.04 -0.04 1.69 1.80 1i2vA8 LYS 2 HD3 0.01 0.04 0.06 -0.04 1.68 1.75 1i2vA8 LYS 2 HE2 0.06 -0.01 0.01 -0.04 2.99 3.02 1i2vA8 LYS 2 HE3 0.06 -0.01 -0.01 -0.04 2.99 2.99 1i2vA8 LEU 3 H -0.04 0.24 0.14 -0.55 8.37 8.16 1i2vA8 LEU 3 HA -0.61 0.01 0.54 -0.75 4.35 3.54 1i2vA8 LEU 3 HB2 -1.34 0.04 0.12 -0.04 1.64 0.42 1i2vA8 LEU 3 HB3 -0.43 0.02 0.05 -0.04 1.64 1.24 1i2vA8 LEU 3 HG -1.22 0.18 0.22 -0.04 1.64 0.78 1i2vA8 LEU 3 HD13 -1.04 -0.01 -0.01 -0.04 0.93 -0.17 1i2vA8 LEU 3 HD23 -0.36 0.00 -0.24 -0.04 0.89 0.25 1i2vA8 ILE 4 H -0.45 0.23 0.25 -0.55 8.25 7.73 1i2vA8 ILE 4 HA -0.10 0.21 0.73 -0.75 4.18 4.27 1i2vA8 ILE 4 HB -0.08 -0.03 -0.12 -0.04 1.89 1.62 1i2vA8 ILE 4 HG12 -0.17 0.00 -0.35 -0.04 1.49 0.93 1i2vA8 ILE 4 HG13 -0.19 -0.02 -0.11 -0.04 1.21 0.85 1i2vA8 ILE 4 HG23 0.02 0.03 -0.28 -0.04 0.93 0.66 1i2vA8 ILE 4 HD13 -0.07 -0.02 -0.22 -0.04 0.88 0.53 1i2vA8 GLY 5 H -0.31 0.17 0.25 -0.55 8.43 7.99 1i2vA8 GLY 5 HA2 -0.19 0.08 0.42 -0.51 4.01 3.81 1i2vA8 GLY 5 HA3 -0.18 0.16 0.44 -0.51 4.01 3.92 1i2vA8 SER 6 H -0.16 0.69 0.27 -0.55 8.46 8.72 1i2vA8 SER 6 HA -0.12 0.06 0.87 -0.75 4.49 4.55 1i2vA8 SER 6 HB2 -0.07 0.00 0.06 -0.04 3.95 3.91 1i2vA8 SER 6 HB3 -0.08 0.13 -0.07 -0.04 3.93 3.86 1i2vA8 CYS 7 H -0.04 0.99 0.01 -0.55 8.50 8.92 1i2vA8 CYS 7 HA -0.19 0.17 0.56 -0.75 4.58 4.37 1i2vA8 CYS 7 HB2 -0.01 -0.04 -0.55 -0.04 2.97 2.33 1i2vA8 CYS 7 HB3 0.05 -0.17 -0.65 -0.04 2.97 2.16 1i2vA8 VAL 8 H -0.06 0.09 -0.14 -0.55 8.24 7.58 1i2vA8 VAL 8 HA 0.18 0.28 0.90 -0.75 4.13 4.74 1i2vA8 VAL 8 HB 0.03 -0.08 0.03 -0.04 2.12 2.06 1i2vA8 VAL 8 HG13 0.08 0.01 -0.26 -0.04 0.97 0.76 1i2vA8 VAL 8 HG23 0.05 0.08 0.06 -0.04 0.95 1.09 1i2vA8 TRP 9 H 0.49 0.26 0.05 -0.55 7.97 8.23 1i2vA8 TRP 9 HA 0.15 0.09 0.49 -0.75 4.62 4.60 1i2vA8 TRP 9 HB2 0.04 0.02 0.20 -0.04 3.23 3.46 1i2vA8 TRP 9 HB3 0.03 0.02 0.15 -0.04 3.23 3.38 1i2vA8 TRP 9 HD1 0.06 0.10 0.03 -0.04 7.22 7.37 1i2vA8 TRP 9 HE1 0.05 -0.00 -0.07 -0.04 10.20 10.14 1i2vA8 TRP 9 HE3 0.05 0.00 0.00 -0.04 7.59 7.61 1i2vA8 TRP 9 HZ2 0.05 -0.02 0.01 -0.04 7.44 7.45 1i2vA8 TRP 9 HZ3 0.12 -0.01 -0.02 -0.04 7.13 7.18 1i2vA8 TRP 9 HH2 0.10 -0.03 0.01 -0.04 7.19 7.24 1i2vA8 GLY 10 H 0.02 0.59 0.06 -0.55 8.43 8.54 1i2vA8 GLY 10 HA2 -0.05 0.01 0.30 -0.51 4.01 3.76 1i2vA8 GLY 10 HA3 0.03 0.15 0.70 -0.51 4.01 4.38 1i2vA8 ALA 11 H -0.03 0.24 0.26 -0.55 8.40 8.33 1i2vA8 ALA 11 HA -0.00 0.11 0.55 -0.75 4.34 4.25 1i2vA8 ALA 11 HB3 0.01 0.01 0.02 -0.04 1.41 1.41 1i2vA8 VAL 12 H -0.00 0.13 0.17 -0.55 8.24 7.98 1i2vA8 VAL 12 HA -0.00 0.13 0.59 -0.75 4.13 4.10 1i2vA8 VAL 12 HB -0.02 0.04 0.01 -0.04 2.12 2.11 1i2vA8 VAL 12 HG13 -0.02 0.00 0.11 -0.04 0.97 1.02 1i2vA8 VAL 12 HG23 -0.01 0.02 0.07 -0.04 0.95 0.99 1i2vA8 ASN 13 H -0.02 0.17 0.19 -0.55 8.53 8.32 1i2vA8 ASN 13 HA -0.04 0.09 0.35 -0.75 4.76 4.40 1i2vA8 ASN 13 HB2 -0.07 0.07 -0.12 -0.04 2.88 2.72 1i2vA8 ASN 13 HB3 -0.09 0.00 0.26 -0.04 2.79 2.92 1i2vA8 ASN 13 HD21 -0.05 -0.01 -0.14 -0.04 7.03 6.80 1i2vA8 ASN 13 HD22 -0.04 0.05 -0.02 -0.04 7.74 7.69 1i2vA8 TYR 14 H 0.06 -0.02 -0.69 -0.55 8.29 7.09 1i2vA8 TYR 14 HA -0.19 -0.03 0.34 -0.75 4.56 3.92 1i2vA8 TYR 14 HB2 -0.17 0.03 0.10 -0.04 3.06 2.98 1i2vA8 TYR 14 HB3 -0.14 -0.04 0.10 -0.04 2.98 2.86 1i2vA8 TYR 14 HD2 -0.35 0.06 -0.10 -0.04 7.15 6.71 1i2vA8 TYR 14 HE2 -1.16 -0.07 -0.15 -0.04 6.85 5.43 1i2vA8 THR 15 H -0.70 0.27 0.17 -0.55 8.28 7.47 1i2vA8 THR 15 HA -0.50 0.17 0.80 -0.75 4.39 4.11 1i2vA8 THR 15 HB -0.32 0.33 0.04 -0.04 4.32 4.33 1i2vA8 THR 15 HG23 -0.20 -0.05 -0.24 -0.04 1.22 0.70 1i2vA8 SER 16 H -0.32 -0.01 0.04 -0.55 8.46 7.63 1i2vA8 SER 16 HA -0.32 0.21 0.72 -0.75 4.49 4.35 1i2vA8 SER 16 HB2 -0.05 -0.03 -0.01 -0.04 3.95 3.82 1i2vA8 SER 16 HB3 0.03 0.06 0.00 -0.04 3.93 3.98 1i2vA8 ASP 17 H -0.11 0.11 0.07 -0.55 8.40 7.92 1i2vA8 ASP 17 HA 0.01 0.27 0.79 -0.75 4.63 4.94 1i2vA8 ASP 17 HB2 0.00 0.02 0.14 -0.04 2.71 2.83 1i2vA8 ASP 17 HB3 0.00 0.12 0.02 -0.04 2.70 2.81 1i2vA8 CYS 18 H -0.02 0.41 -0.38 -0.55 8.50 7.96 1i2vA8 CYS 18 HA -0.05 0.07 0.19 -0.75 4.58 4.03 1i2vA8 CYS 18 HB2 -0.02 0.06 -0.11 -0.04 2.97 2.87 1i2vA8 CYS 18 HB3 0.03 0.04 -0.08 -0.04 2.97 2.92 1i2vA8 ASN 19 H 0.04 0.20 -0.14 -0.55 8.53 8.08 1i2vA8 ASN 19 HA 0.06 -0.02 0.26 -0.75 4.76 4.30 1i2vA8 ASN 19 HB2 0.05 0.05 0.13 -0.04 2.88 3.07 1i2vA8 ASN 19 HB3 0.04 0.05 -0.07 -0.04 2.79 2.76 1i2vA8 ASN 19 HD21 0.04 0.00 -0.03 -0.04 7.03 7.00 1i2vA8 ASN 19 HD22 0.04 0.13 0.07 -0.04 7.74 7.94 1i2vA8 GLY 20 H 0.01 -0.04 -0.96 -0.55 8.43 6.90 1i2vA8 GLY 20 HA2 0.01 0.10 0.44 -0.51 4.01 4.05 1i2vA8 GLY 20 HA3 -0.00 0.01 0.32 -0.51 4.01 3.83 1i2vA8 GLU 21 H -0.02 0.64 0.16 -0.55 8.60 8.83 1i2vA8 GLU 21 HA -0.03 0.04 0.35 -0.75 4.29 3.90 1i2vA8 GLU 21 HB2 -0.06 -0.08 0.04 -0.04 2.09 1.95 1i2vA8 GLU 21 HB3 -0.03 0.03 -0.10 -0.04 1.99 1.84 1i2vA8 GLU 21 HG2 -0.04 0.04 0.06 -0.04 2.34 2.36 1i2vA8 GLU 21 HG3 -0.05 -0.04 0.02 -0.04 2.34 2.22 1i2vA8 CYS 22 H 0.03 0.56 -0.57 -0.55 8.50 7.97 1i2vA8 CYS 22 HA 0.22 0.10 0.44 -0.75 4.58 4.59 1i2vA8 CYS 22 HB2 0.08 0.00 -0.24 -0.04 2.97 2.77 1i2vA8 CYS 22 HB3 0.19 -0.02 -0.30 -0.04 2.97 2.79 1i2vA8 LEU 23 H 0.03 0.52 -0.12 -0.55 8.37 8.26 1i2vA8 LEU 23 HA 0.02 0.13 0.43 -0.75 4.35 4.18 1i2vA8 LEU 23 HB2 0.01 0.07 0.33 -0.04 1.64 2.01 1i2vA8 LEU 23 HB3 0.00 -0.07 0.03 -0.04 1.64 1.56 1i2vA8 LEU 23 HG 0.04 0.02 0.07 -0.04 1.64 1.73 1i2vA8 LEU 23 HD13 0.02 -0.06 -0.08 -0.04 0.93 0.78 1i2vA8 LEU 23 HD23 0.03 0.02 0.01 -0.04 0.89 0.91 1i2vA8 LEU 24 H -0.02 0.54 -0.36 -0.55 8.37 7.98 1i2vA8 LEU 24 HA -0.04 0.03 0.41 -0.75 4.35 3.99 1i2vA8 LEU 24 HB2 -0.03 0.05 0.12 -0.04 1.64 1.73 1i2vA8 LEU 24 HB3 -0.05 0.04 -0.05 -0.04 1.64 1.54 1i2vA8 LEU 24 HG -0.02 -0.02 -0.03 -0.04 1.64 1.53 1i2vA8 LEU 24 HD13 -0.03 -0.03 -0.06 -0.04 0.93 0.77 1i2vA8 LEU 24 HD23 -0.03 -0.00 0.03 -0.04 0.89 0.85 1i2vA8 ARG 25 H -0.12 0.22 -0.52 -0.55 8.46 7.49 1i2vA8 ARG 25 HA -0.24 0.11 0.66 -0.75 4.34 4.11 1i2vA8 ARG 25 HB2 -0.46 0.09 0.18 -0.04 1.90 1.66 1i2vA8 ARG 25 HB3 -1.28 -0.06 0.12 -0.04 1.80 0.54 1i2vA8 ARG 25 HG2 -0.18 -0.04 0.04 -0.04 1.67 1.45 1i2vA8 ARG 25 HG3 -0.14 -0.02 -0.09 -0.04 1.67 1.38 1i2vA8 ARG 25 HD2 0.15 -0.04 0.02 -0.04 3.22 3.30 1i2vA8 ARG 25 HD3 0.06 -0.03 0.02 -0.04 3.22 3.23 1i2vA8 GLY 26 H -0.13 0.29 -0.67 -0.55 8.43 7.38 1i2vA8 GLY 26 HA2 -0.05 0.07 0.31 -0.51 4.01 3.83 1i2vA8 GLY 26 HA3 -0.10 0.01 0.45 -0.51 4.01 3.86 1i2vA8 TYR 27 H -0.11 0.39 -0.20 -0.55 8.29 7.82 1i2vA8 TYR 27 HA 0.02 0.11 0.46 -0.75 4.56 4.39 1i2vA8 TYR 27 HB2 0.01 0.05 -0.05 -0.04 3.06 3.03 1i2vA8 TYR 27 HB3 0.03 -0.22 0.05 -0.04 2.98 2.80 1i2vA8 TYR 27 HD2 0.00 -0.03 0.01 -0.04 7.15 7.09 1i2vA8 TYR 27 HE2 -0.01 0.03 -0.00 -0.04 6.85 6.83 1i2vA8 LYS 28 H 0.17 0.11 0.07 -0.55 8.42 8.21 1i2vA8 LYS 28 HA 0.07 0.12 0.43 -0.75 4.32 4.19 1i2vA8 LYS 28 HB2 0.06 0.11 0.10 -0.04 1.87 2.10 1i2vA8 LYS 28 HB3 0.05 -0.04 0.07 -0.04 1.79 1.84 1i2vA8 LYS 28 HG2 0.04 0.00 0.08 -0.04 1.46 1.55 1i2vA8 LYS 28 HG3 0.06 0.00 0.06 -0.04 1.46 1.55 1i2vA8 LYS 28 HD2 0.10 -0.02 0.07 -0.04 1.69 1.79 1i2vA8 LYS 28 HD3 0.06 -0.06 -0.02 -0.04 1.68 1.62 1i2vA8 LYS 28 HE2 0.03 0.17 0.17 -0.04 2.99 3.32 1i2vA8 LYS 28 HE3 0.04 -0.06 0.06 -0.04 2.99 2.99 1i2vA8 GLY 29 H 0.12 0.04 -0.11 -0.55 8.43 7.93 1i2vA8 GLY 29 HA2 0.09 0.13 0.22 -0.51 4.01 3.94 1i2vA8 GLY 29 HA3 0.08 0.12 0.41 -0.51 4.01 4.12 1i2vA8 GLY 30 H 0.10 0.28 0.15 -0.55 8.43 8.41 1i2vA8 GLY 30 HA2 0.08 0.17 0.58 -0.51 4.01 4.33 1i2vA8 GLY 30 HA3 0.05 -0.01 0.12 -0.51 4.01 3.66 1i2vA8 HIS 31 H -0.13 0.84 0.29 -0.55 8.41 8.87 1i2vA8 HIS 31 HA 0.06 -0.02 0.54 -0.75 4.63 4.45 1i2vA8 HIS 31 HB2 0.06 0.03 0.08 -0.04 3.26 3.40 1i2vA8 HIS 31 HB3 0.05 0.05 -0.13 -0.04 3.20 3.13 1i2vA8 HIS 31 HD2 0.06 0.56 -0.16 -0.04 6.97 7.39 1i2vA8 HIS 31 HE1 0.03 0.00 -0.18 -0.04 7.75 7.56 1i2vA8 CYS 32 H 0.17 0.12 0.13 -0.55 8.50 8.37 1i2vA8 CYS 32 HA 0.10 0.07 0.57 -0.75 4.58 4.57 1i2vA8 CYS 32 HB2 0.14 0.06 0.06 -0.04 2.97 3.18 1i2vA8 CYS 32 HB3 0.12 -0.12 0.03 -0.04 2.97 2.96 1i2vA8 GLY 33 H 0.20 0.49 0.33 -0.55 8.43 8.90 1i2vA8 GLY 33 HA2 0.08 0.11 0.34 -0.51 4.01 4.04 1i2vA8 GLY 33 HA3 0.12 -0.16 0.41 -0.51 4.01 3.87 1i2vA8 SER 34 H 0.12 -0.19 -0.05 -0.55 8.46 7.79 1i2vA8 SER 34 HA 0.13 0.17 0.43 -0.75 4.49 4.47 1i2vA8 SER 34 HB2 0.09 0.29 -0.01 -0.04 3.95 4.28 1i2vA8 SER 34 HB3 0.11 -0.13 -0.02 -0.04 3.93 3.84 1i2vA8 PHE 35 H 0.18 0.17 0.02 -0.55 8.34 8.16 1i2vA8 PHE 35 HA 0.03 0.25 0.84 -0.75 4.62 5.00 1i2vA8 PHE 35 HB2 0.02 0.02 -0.04 -0.04 3.15 3.11 1i2vA8 PHE 35 HB3 0.02 0.01 0.18 -0.04 3.06 3.23 1i2vA8 PHE 35 HD2 0.02 0.01 0.06 -0.04 7.28 7.33 1i2vA8 PHE 35 HE2 0.01 0.01 0.01 -0.04 7.38 7.37 1i2vA8 PHE 35 HZ 0.01 0.01 -0.00 -0.04 7.32 7.30 1i2vA8 ALA 36 H 0.00 0.03 -0.20 -0.55 8.40 7.68 1i2vA8 ALA 36 HA -0.08 0.21 0.47 -0.75 4.34 4.19 1i2vA8 ALA 36 HB3 0.06 0.02 -0.06 -0.04 1.41 1.39 1i2vA8 ASN 37 H 0.06 -0.15 0.04 -0.55 8.53 7.93 1i2vA8 ASN 37 HA 0.10 -0.07 0.30 -0.75 4.76 4.34 1i2vA8 ASN 37 HB2 0.04 -0.03 -0.10 -0.04 2.88 2.75 1i2vA8 ASN 37 HB3 0.06 0.19 0.06 -0.04 2.79 3.06 1i2vA8 ASN 37 HD21 0.10 -0.01 0.00 -0.04 7.03 7.08 1i2vA8 ASN 37 HD22 0.18 0.01 0.02 -0.04 7.74 7.90 1i2vA8 VAL 38 H 0.10 -0.14 -0.04 -0.55 8.24 7.60 1i2vA8 VAL 38 HA 0.07 0.26 0.68 -0.75 4.13 4.39 1i2vA8 VAL 38 HB 0.06 0.18 -0.17 -0.04 2.12 2.14 1i2vA8 VAL 38 HG13 0.10 -0.03 -0.04 -0.04 0.97 0.95 1i2vA8 VAL 38 HG23 0.05 0.01 -0.10 -0.04 0.95 0.87 1i2vA8 ASN 39 H 0.13 0.00 0.20 -0.55 8.53 8.32 1i2vA8 ASN 39 HA -0.05 0.05 0.97 -0.75 4.76 4.99 1i2vA8 ASN 39 HB2 0.29 -0.05 0.03 -0.04 2.88 3.11 1i2vA8 ASN 39 HB3 -0.09 0.16 0.03 -0.04 2.79 2.85 1i2vA8 ASN 39 HD21 -0.18 0.05 -0.03 -0.04 7.03 6.82 1i2vA8 ASN 39 HD22 -0.06 0.00 -0.07 -0.04 7.74 7.58 1i2vA8 CYS 40 H -0.23 0.66 0.21 -0.55 8.50 8.60 1i2vA8 CYS 40 HA 0.07 0.14 0.87 -0.75 4.58 4.91 1i2vA8 CYS 40 HB2 -0.13 0.06 -0.32 -0.04 2.97 2.55 1i2vA8 CYS 40 HB3 -0.15 -0.03 -0.23 -0.04 2.97 2.52 1i2vA8 TRP 41 H 0.02 0.68 0.27 -0.55 7.97 8.39 1i2vA8 TRP 41 HA -0.12 0.06 0.76 -0.75 4.62 4.56 1i2vA8 TRP 41 HB2 -0.25 0.07 -0.05 -0.04 3.23 2.95 1i2vA8 TRP 41 HB3 -0.14 0.01 -0.10 -0.04 3.23 2.97 1i2vA8 TRP 41 HD1 -0.12 -0.01 -0.32 -0.04 7.22 6.73 1i2vA8 TRP 41 HE1 -0.04 -0.10 -0.20 -0.04 10.20 9.82 1i2vA8 TRP 41 HE3 -0.08 -0.01 -0.30 -0.04 7.59 7.16 1i2vA8 TRP 41 HZ2 -0.02 -0.03 -0.05 -0.04 7.44 7.30 1i2vA8 TRP 41 HZ3 -0.04 0.14 0.01 -0.04 7.13 7.19 1i2vA8 TRP 41 HH2 -0.02 0.01 -0.01 -0.04 7.19 7.12 1i2vA8 CYS 42 H 0.02 0.40 -0.00 -0.55 8.50 8.37 1i2vA8 CYS 42 HA 0.01 0.07 0.93 -0.75 4.58 4.84 1i2vA8 CYS 42 HB2 -0.40 -0.06 0.22 -0.04 2.97 2.69 1i2vA8 CYS 42 HB3 -0.18 -0.05 0.20 -0.04 2.97 2.90 1i2vA8 GLU 43 H 0.04 0.71 0.02 -0.55 8.60 8.84 1i2vA8 GLU 43 HA 0.11 0.20 0.66 -0.75 4.29 4.51 1i2vA8 GLU 43 HB2 0.09 -0.06 -0.09 -0.04 2.09 1.99 1i2vA8 GLU 43 HB3 0.08 0.08 0.01 -0.04 1.99 2.12 1i2vA8 GLU 43 HG2 0.37 0.12 -0.47 -0.04 2.34 2.33 1i2vA8 GLU 43 HG3 0.20 -0.14 -0.69 -0.04 2.34 1.67 1i2vA8 THR 44 H -0.02 0.26 -0.58 -0.55 8.28 7.38 1i2vA8 THR 44 HA -0.00 0.19 0.53 -0.75 4.39 4.36 1i2vA8 THR 44 HB -0.07 0.10 0.03 -0.04 4.32 4.35 1i2vA8 THR 44 HG23 -0.38 -0.01 -0.06 -0.04 1.22 0.73