============================================================================= 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 23.024 0.908 -13.010 -99.200 -91.000 TRP6 9 1.020 25.320 0.561 -12.737 -99.200 -91.000 TYR 14 0.840 19.060 -0.584 -10.969 -99.200 -91.000 TYR 27 0.840 2.260 -4.601 -7.597 -99.200 -91.000 HIS 31 0.900 6.196 6.343 -5.715 -99.200 -91.000 PHE 35 1.000 17.646 13.391 -2.964 -99.200 -91.000 TRP 41 1.040 8.385 1.295 -1.045 -99.200 -91.000 TRP6 41 1.020 7.145 -0.259 0.194 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i2vA11 ASP 1 HA 0.04 -0.19 0.19 -0.75 4.63 3.91 1i2vA11 ASP 1 HB2 -0.24 -0.04 -0.15 -0.04 2.71 2.24 1i2vA11 ASP 1 HB3 0.09 0.08 0.01 -0.04 2.70 2.84 1i2vA11 LYS 2 H 0.07 0.06 0.07 -0.55 8.42 8.07 1i2vA11 LYS 2 HA 0.11 0.19 0.94 -0.75 4.32 4.80 1i2vA11 LYS 2 HB2 -0.29 -0.09 0.05 -0.04 1.87 1.50 1i2vA11 LYS 2 HB3 -0.74 0.01 0.07 -0.04 1.79 1.09 1i2vA11 LYS 2 HG2 -0.02 0.05 -0.02 -0.04 1.46 1.43 1i2vA11 LYS 2 HG3 -0.10 0.00 0.00 -0.04 1.46 1.32 1i2vA11 LYS 2 HD2 0.00 0.09 0.01 -0.04 1.69 1.75 1i2vA11 LYS 2 HD3 -0.03 -0.05 0.12 -0.04 1.68 1.68 1i2vA11 LYS 2 HE2 0.06 -0.01 0.02 -0.04 2.99 3.02 1i2vA11 LYS 2 HE3 0.16 -0.00 0.02 -0.04 2.99 3.12 1i2vA11 LEU 3 H -0.32 0.19 0.13 -0.55 8.37 7.82 1i2vA11 LEU 3 HA -0.86 0.04 0.65 -0.75 4.35 3.43 1i2vA11 LEU 3 HB2 -2.98 0.01 0.05 -0.04 1.64 -1.31 1i2vA11 LEU 3 HB3 -0.76 0.03 0.05 -0.04 1.64 0.92 1i2vA11 LEU 3 HG -0.96 0.13 0.16 -0.04 1.64 0.92 1i2vA11 LEU 3 HD13 -0.72 -0.00 -0.05 -0.04 0.93 0.12 1i2vA11 LEU 3 HD23 -0.33 0.00 -0.26 -0.04 0.89 0.25 1i2vA11 ILE 4 H -0.42 0.28 0.30 -0.55 8.25 7.86 1i2vA11 ILE 4 HA -0.09 0.20 0.77 -0.75 4.18 4.31 1i2vA11 ILE 4 HB -0.02 0.04 -0.08 -0.04 1.89 1.78 1i2vA11 ILE 4 HG12 -0.14 0.08 -0.09 -0.04 1.49 1.30 1i2vA11 ILE 4 HG13 -0.09 -0.01 -0.20 -0.04 1.21 0.86 1i2vA11 ILE 4 HG23 0.06 0.02 -0.31 -0.04 0.93 0.66 1i2vA11 ILE 4 HD13 -0.03 -0.05 -0.29 -0.04 0.88 0.47 1i2vA11 GLY 5 H -0.22 0.20 0.28 -0.55 8.43 8.14 1i2vA11 GLY 5 HA2 -0.12 0.10 0.44 -0.51 4.01 3.91 1i2vA11 GLY 5 HA3 -0.09 0.19 0.42 -0.51 4.01 4.01 1i2vA11 SER 6 H -0.03 0.73 0.25 -0.55 8.46 8.87 1i2vA11 SER 6 HA -0.02 0.11 0.72 -0.75 4.49 4.56 1i2vA11 SER 6 HB2 0.02 0.23 -0.01 -0.04 3.95 4.14 1i2vA11 SER 6 HB3 0.04 -0.15 -0.04 -0.04 3.93 3.74 1i2vA11 CYS 7 H 0.06 0.18 -0.37 -0.55 8.50 7.82 1i2vA11 CYS 7 HA 0.16 0.05 0.77 -0.75 4.58 4.80 1i2vA11 CYS 7 HB2 0.07 0.05 -0.12 -0.04 2.97 2.93 1i2vA11 CYS 7 HB3 0.08 -0.12 -0.02 -0.04 2.97 2.87 1i2vA11 VAL 8 H 0.28 0.25 -0.41 -0.55 8.24 7.80 1i2vA11 VAL 8 HA 0.04 0.16 0.79 -0.75 4.13 4.37 1i2vA11 VAL 8 HB -0.01 0.01 0.02 -0.04 2.12 2.10 1i2vA11 VAL 8 HG13 -0.05 0.01 -0.21 -0.04 0.97 0.68 1i2vA11 VAL 8 HG23 0.02 -0.02 -0.18 -0.04 0.95 0.73 1i2vA11 TRP 9 H 0.00 0.19 0.07 -0.55 7.97 7.68 1i2vA11 TRP 9 HA -1.89 0.05 0.52 -0.75 4.62 2.55 1i2vA11 TRP 9 HB2 -0.22 -0.02 0.09 -0.04 3.23 3.04 1i2vA11 TRP 9 HB3 -0.21 0.04 0.15 -0.04 3.23 3.17 1i2vA11 TRP 9 HD1 0.22 -0.02 -0.02 -0.04 7.22 7.35 1i2vA11 TRP 9 HE1 0.07 0.03 -0.03 -0.04 10.20 10.23 1i2vA11 TRP 9 HE3 -0.14 -0.04 -0.28 -0.04 7.59 7.09 1i2vA11 TRP 9 HZ2 -0.01 0.02 -0.03 -0.04 7.44 7.38 1i2vA11 TRP 9 HZ3 -0.06 0.01 -0.05 -0.04 7.13 6.98 1i2vA11 TRP 9 HH2 -0.03 0.02 -0.03 -0.04 7.19 7.11 1i2vA11 GLY 10 H -1.27 0.23 0.19 -0.55 8.43 7.03 1i2vA11 GLY 10 HA2 -0.95 0.02 0.34 -0.51 4.01 2.91 1i2vA11 GLY 10 HA3 -0.32 0.18 0.77 -0.51 4.01 4.13 1i2vA11 ALA 11 H -0.34 0.19 -0.27 -0.55 8.40 7.43 1i2vA11 ALA 11 HA -0.12 0.13 0.59 -0.75 4.34 4.19 1i2vA11 ALA 11 HB3 -0.07 0.00 0.05 -0.04 1.41 1.35 1i2vA11 VAL 12 H -0.06 0.10 0.15 -0.55 8.24 7.88 1i2vA11 VAL 12 HA -0.05 0.14 0.56 -0.75 4.13 4.03 1i2vA11 VAL 12 HB -0.03 0.04 0.01 -0.04 2.12 2.09 1i2vA11 VAL 12 HG13 -0.04 0.00 0.10 -0.04 0.97 1.00 1i2vA11 VAL 12 HG23 -0.05 0.02 0.07 -0.04 0.95 0.95 1i2vA11 ASN 13 H -0.03 0.17 0.17 -0.55 8.53 8.30 1i2vA11 ASN 13 HA -0.03 0.10 0.34 -0.75 4.76 4.42 1i2vA11 ASN 13 HB2 -0.03 0.06 -0.06 -0.04 2.88 2.80 1i2vA11 ASN 13 HB3 -0.05 0.02 0.27 -0.04 2.79 2.99 1i2vA11 ASN 13 HD21 -0.05 0.07 0.08 -0.04 7.03 7.10 1i2vA11 ASN 13 HD22 -0.04 0.01 0.04 -0.04 7.74 7.71 1i2vA11 TYR 14 H 0.06 -0.01 -0.72 -0.55 8.29 7.07 1i2vA11 TYR 14 HA -0.06 -0.05 0.32 -0.75 4.56 4.01 1i2vA11 TYR 14 HB2 -0.15 0.25 -0.00 -0.04 3.06 3.11 1i2vA11 TYR 14 HB3 -0.15 -0.02 0.01 -0.04 2.98 2.78 1i2vA11 TYR 14 HD2 -0.13 -0.09 -0.15 -0.04 7.15 6.75 1i2vA11 TYR 14 HE2 0.12 -0.01 -0.19 -0.04 6.85 6.73 1i2vA11 THR 15 H -0.04 0.32 0.25 -0.55 8.28 8.26 1i2vA11 THR 15 HA -0.23 0.23 0.61 -0.75 4.39 4.24 1i2vA11 THR 15 HB -0.07 -0.06 0.14 -0.04 4.32 4.29 1i2vA11 THR 15 HG23 -0.08 -0.05 -0.32 -0.04 1.22 0.72 1i2vA11 SER 16 H -0.29 0.07 0.00 -0.55 8.46 7.70 1i2vA11 SER 16 HA 0.03 0.00 0.30 -0.75 4.49 4.08 1i2vA11 SER 16 HB2 -0.83 0.02 -0.29 -0.04 3.95 2.81 1i2vA11 SER 16 HB3 -0.20 0.11 0.20 -0.04 3.93 4.00 1i2vA11 ASP 17 H -0.16 0.33 -1.09 -0.55 8.40 6.94 1i2vA11 ASP 17 HA -0.00 0.19 0.63 -0.75 4.63 4.70 1i2vA11 ASP 17 HB2 -0.01 -0.06 0.08 -0.04 2.71 2.68 1i2vA11 ASP 17 HB3 -0.02 0.15 -0.17 -0.04 2.70 2.63 1i2vA11 CYS 18 H -0.00 0.20 -0.22 -0.55 8.50 7.93 1i2vA11 CYS 18 HA -0.03 0.08 0.17 -0.75 4.58 4.06 1i2vA11 CYS 18 HB2 0.03 -0.04 -0.11 -0.04 2.97 2.81 1i2vA11 CYS 18 HB3 0.04 0.05 -0.20 -0.04 2.97 2.82 1i2vA11 ASN 19 H 0.03 0.14 -0.27 -0.55 8.53 7.88 1i2vA11 ASN 19 HA 0.04 -0.08 0.30 -0.75 4.76 4.26 1i2vA11 ASN 19 HB2 0.04 0.09 0.04 -0.04 2.88 3.01 1i2vA11 ASN 19 HB3 0.02 -0.03 -0.04 -0.04 2.79 2.70 1i2vA11 ASN 19 HD21 0.02 -0.01 -0.17 -0.04 7.03 6.83 1i2vA11 ASN 19 HD22 0.03 0.05 -0.05 -0.04 7.74 7.72 1i2vA11 GLY 20 H 0.00 -0.01 -0.57 -0.55 8.43 7.32 1i2vA11 GLY 20 HA2 0.00 0.06 0.38 -0.51 4.01 3.94 1i2vA11 GLY 20 HA3 -0.01 0.04 0.30 -0.51 4.01 3.84 1i2vA11 GLU 21 H -0.03 0.61 0.05 -0.55 8.60 8.69 1i2vA11 GLU 21 HA -0.03 0.03 0.30 -0.75 4.29 3.84 1i2vA11 GLU 21 HB2 -0.07 -0.03 -0.00 -0.04 2.09 1.95 1i2vA11 GLU 21 HB3 -0.04 0.03 -0.03 -0.04 1.99 1.92 1i2vA11 GLU 21 HG2 -0.07 -0.09 -0.18 -0.04 2.34 1.96 1i2vA11 GLU 21 HG3 -0.03 0.04 -0.17 -0.04 2.34 2.14 1i2vA11 CYS 22 H 0.02 0.54 -0.76 -0.55 8.50 7.75 1i2vA11 CYS 22 HA 0.18 0.05 0.45 -0.75 4.58 4.51 1i2vA11 CYS 22 HB2 0.05 0.09 -0.01 -0.04 2.97 3.06 1i2vA11 CYS 22 HB3 0.12 0.05 -0.33 -0.04 2.97 2.77 1i2vA11 LEU 23 H 0.02 0.61 0.13 -0.55 8.37 8.59 1i2vA11 LEU 23 HA 0.01 0.11 0.45 -0.75 4.35 4.17 1i2vA11 LEU 23 HB2 0.00 0.07 0.27 -0.04 1.64 1.94 1i2vA11 LEU 23 HB3 -0.00 -0.05 0.02 -0.04 1.64 1.57 1i2vA11 LEU 23 HG 0.03 0.08 0.03 -0.04 1.64 1.74 1i2vA11 LEU 23 HD13 0.01 -0.05 -0.09 -0.04 0.93 0.77 1i2vA11 LEU 23 HD23 0.02 0.01 0.02 -0.04 0.89 0.89 1i2vA11 LEU 24 H -0.02 0.62 -0.30 -0.55 8.37 8.12 1i2vA11 LEU 24 HA -0.04 0.03 0.39 -0.75 4.35 3.97 1i2vA11 LEU 24 HB2 -0.03 0.01 0.04 -0.04 1.64 1.62 1i2vA11 LEU 24 HB3 -0.05 0.06 -0.07 -0.04 1.64 1.54 1i2vA11 LEU 24 HG -0.03 -0.04 -0.06 -0.04 1.64 1.48 1i2vA11 LEU 24 HD13 -0.04 -0.03 -0.06 -0.04 0.93 0.77 1i2vA11 LEU 24 HD23 -0.04 0.00 0.03 -0.04 0.89 0.84 1i2vA11 ARG 25 H -0.08 0.22 -0.58 -0.55 8.46 7.47 1i2vA11 ARG 25 HA -0.21 0.15 0.77 -0.75 4.34 4.30 1i2vA11 ARG 25 HB2 -0.21 0.08 0.16 -0.04 1.90 1.89 1i2vA11 ARG 25 HB3 -0.91 -0.05 0.14 -0.04 1.80 0.94 1i2vA11 ARG 25 HG2 -0.18 -0.02 0.04 -0.04 1.67 1.47 1i2vA11 ARG 25 HG3 -0.11 -0.02 -0.23 -0.04 1.67 1.27 1i2vA11 ARG 25 HD2 0.07 -0.02 0.03 -0.04 3.22 3.26 1i2vA11 ARG 25 HD3 -0.03 -0.03 0.01 -0.04 3.22 3.13 1i2vA11 GLY 26 H -0.10 0.29 -0.55 -0.55 8.43 7.52 1i2vA11 GLY 26 HA2 -0.04 0.03 0.34 -0.51 4.01 3.82 1i2vA11 GLY 26 HA3 -0.09 -0.00 0.43 -0.51 4.01 3.83 1i2vA11 TYR 27 H -0.07 0.45 -0.32 -0.55 8.29 7.79 1i2vA11 TYR 27 HA 0.01 0.10 0.42 -0.75 4.56 4.33 1i2vA11 TYR 27 HB2 -0.01 0.00 0.01 -0.04 3.06 3.03 1i2vA11 TYR 27 HB3 0.01 -0.16 0.04 -0.04 2.98 2.83 1i2vA11 TYR 27 HD2 -0.01 -0.02 -0.03 -0.04 7.15 7.05 1i2vA11 TYR 27 HE2 -0.02 0.02 -0.02 -0.04 6.85 6.79 1i2vA11 LYS 28 H 0.16 0.06 -0.01 -0.55 8.42 8.08 1i2vA11 LYS 28 HA 0.07 0.16 0.63 -0.75 4.32 4.43 1i2vA11 LYS 28 HB2 0.06 0.06 -0.02 -0.04 1.87 1.93 1i2vA11 LYS 28 HB3 0.06 -0.01 0.07 -0.04 1.79 1.86 1i2vA11 LYS 28 HG2 0.05 0.01 0.03 -0.04 1.46 1.51 1i2vA11 LYS 28 HG3 0.07 0.03 -0.11 -0.04 1.46 1.41 1i2vA11 LYS 28 HD2 0.10 -0.00 -0.01 -0.04 1.69 1.73 1i2vA11 LYS 28 HD3 0.07 -0.15 -0.15 -0.04 1.68 1.41 1i2vA11 LYS 28 HE2 0.04 0.24 0.18 -0.04 2.99 3.41 1i2vA11 LYS 28 HE3 0.04 -0.08 0.04 -0.04 2.99 2.95 1i2vA11 GLY 29 H 0.06 0.16 0.12 -0.55 8.43 8.21 1i2vA11 GLY 29 HA2 0.06 -0.05 0.36 -0.51 4.01 3.87 1i2vA11 GLY 29 HA3 0.06 0.04 0.39 -0.51 4.01 3.98 1i2vA11 GLY 30 H 0.05 0.01 0.10 -0.55 8.43 8.04 1i2vA11 GLY 30 HA2 -0.02 0.06 0.47 -0.51 4.01 4.01 1i2vA11 GLY 30 HA3 -0.03 -0.00 0.33 -0.51 4.01 3.80 1i2vA11 HIS 31 H -0.30 0.88 0.32 -0.55 8.41 8.77 1i2vA11 HIS 31 HA 0.06 -0.07 0.48 -0.75 4.63 4.35 1i2vA11 HIS 31 HB2 0.06 -0.02 0.10 -0.04 3.26 3.36 1i2vA11 HIS 31 HB3 0.05 0.13 -0.10 -0.04 3.20 3.24 1i2vA11 HIS 31 HD2 0.09 0.35 -0.35 -0.04 6.97 7.02 1i2vA11 HIS 31 HE1 0.03 0.00 -0.14 -0.04 7.75 7.59 1i2vA11 CYS 32 H 0.20 0.14 0.13 -0.55 8.50 8.42 1i2vA11 CYS 32 HA 0.13 -0.00 0.61 -0.75 4.58 4.56 1i2vA11 CYS 32 HB2 0.12 0.10 0.05 -0.04 2.97 3.20 1i2vA11 CYS 32 HB3 0.11 -0.11 0.00 -0.04 2.97 2.93 1i2vA11 GLY 33 H 0.20 0.23 0.19 -0.55 8.43 8.51 1i2vA11 GLY 33 HA2 0.28 0.13 0.40 -0.51 4.01 4.30 1i2vA11 GLY 33 HA3 0.20 -0.14 0.44 -0.51 4.01 3.99 1i2vA11 SER 34 H 0.13 -0.26 0.01 -0.55 8.46 7.80 1i2vA11 SER 34 HA 0.11 0.25 0.64 -0.75 4.49 4.73 1i2vA11 SER 34 HB2 0.06 0.14 -0.18 -0.04 3.95 3.93 1i2vA11 SER 34 HB3 0.10 -0.09 -0.00 -0.04 3.93 3.90 1i2vA11 PHE 35 H 0.16 0.03 -0.01 -0.55 8.34 7.96 1i2vA11 PHE 35 HA 0.04 0.05 0.47 -0.75 4.62 4.43 1i2vA11 PHE 35 HB2 0.02 0.20 -0.27 -0.04 3.15 3.07 1i2vA11 PHE 35 HB3 0.02 0.02 0.11 -0.04 3.06 3.17 1i2vA11 PHE 35 HD2 0.02 0.05 0.07 -0.04 7.28 7.38 1i2vA11 PHE 35 HE2 0.02 0.01 0.01 -0.04 7.38 7.37 1i2vA11 PHE 35 HZ 0.01 0.01 0.00 -0.04 7.32 7.31 1i2vA11 ALA 36 H -0.11 0.10 0.15 -0.55 8.40 8.00 1i2vA11 ALA 36 HA -0.08 0.03 0.36 -0.75 4.34 3.89 1i2vA11 ALA 36 HB3 -0.05 0.09 0.21 -0.04 1.41 1.62 1i2vA11 ASN 37 H 0.05 -0.11 0.06 -0.55 8.53 7.98 1i2vA11 ASN 37 HA 0.08 0.30 0.50 -0.75 4.76 4.88 1i2vA11 ASN 37 HB2 0.11 -0.15 0.11 -0.04 2.88 2.91 1i2vA11 ASN 37 HB3 0.14 -0.11 0.17 -0.04 2.79 2.95 1i2vA11 ASN 37 HD21 0.08 -0.01 -0.02 -0.04 7.03 7.04 1i2vA11 ASN 37 HD22 0.09 0.09 0.00 -0.04 7.74 7.88 1i2vA11 VAL 38 H 0.04 -0.07 -0.30 -0.55 8.24 7.37 1i2vA11 VAL 38 HA 0.05 -0.04 0.13 -0.75 4.13 3.52 1i2vA11 VAL 38 HB 0.02 -0.05 0.11 -0.04 2.12 2.16 1i2vA11 VAL 38 HG13 0.01 0.06 -0.18 -0.04 0.97 0.82 1i2vA11 VAL 38 HG23 0.04 0.04 -0.18 -0.04 0.95 0.81 1i2vA11 ASN 39 H 0.11 -0.07 -0.51 -0.55 8.53 7.51 1i2vA11 ASN 39 HA -0.01 0.19 0.80 -0.75 4.76 4.99 1i2vA11 ASN 39 HB2 0.34 -0.09 0.05 -0.04 2.88 3.13 1i2vA11 ASN 39 HB3 0.04 0.08 -0.05 -0.04 2.79 2.82 1i2vA11 ASN 39 HD21 0.16 -0.05 0.02 -0.04 7.03 7.12 1i2vA11 ASN 39 HD22 0.11 -0.04 -0.03 -0.04 7.74 7.73 1i2vA11 CYS 40 H -0.09 0.68 0.29 -0.55 8.50 8.83 1i2vA11 CYS 40 HA 0.09 0.07 0.95 -0.75 4.58 4.94 1i2vA11 CYS 40 HB2 0.02 -0.15 -0.14 -0.04 2.97 2.66 1i2vA11 CYS 40 HB3 -0.05 0.03 -0.19 -0.04 2.97 2.72 1i2vA11 TRP 41 H 0.08 0.60 0.33 -0.55 7.97 8.43 1i2vA11 TRP 41 HA -0.13 0.08 0.87 -0.75 4.62 4.69 1i2vA11 TRP 41 HB2 -0.20 0.05 -0.02 -0.04 3.23 3.02 1i2vA11 TRP 41 HB3 -0.15 0.05 -0.06 -0.04 3.23 3.03 1i2vA11 TRP 41 HD1 -0.01 0.06 -0.25 -0.04 7.22 6.98 1i2vA11 TRP 41 HE1 -0.00 -0.01 -0.12 -0.04 10.20 10.02 1i2vA11 TRP 41 HE3 -0.09 -0.08 -0.58 -0.04 7.59 6.79 1i2vA11 TRP 41 HZ2 -0.01 -0.00 -0.05 -0.04 7.44 7.34 1i2vA11 TRP 41 HZ3 -0.05 0.36 -0.23 -0.04 7.13 7.17 1i2vA11 TRP 41 HH2 -0.02 0.03 -0.02 -0.04 7.19 7.13 1i2vA11 CYS 42 H 0.01 0.68 0.23 -0.55 8.50 8.87 1i2vA11 CYS 42 HA -0.07 0.01 0.76 -0.75 4.58 4.53 1i2vA11 CYS 42 HB2 -0.39 0.12 0.16 -0.04 2.97 2.82 1i2vA11 CYS 42 HB3 -0.13 -0.05 0.08 -0.04 2.97 2.84 1i2vA11 GLU 43 H 0.01 0.50 -0.11 -0.55 8.60 8.46 1i2vA11 GLU 43 HA 0.08 0.18 0.77 -0.75 4.29 4.56 1i2vA11 GLU 43 HB2 0.08 0.03 -0.38 -0.04 2.09 1.77 1i2vA11 GLU 43 HB3 0.08 -0.03 0.07 -0.04 1.99 2.07 1i2vA11 GLU 43 HG2 0.27 -0.03 -0.09 -0.04 2.34 2.45 1i2vA11 GLU 43 HG3 0.21 -0.13 -0.20 -0.04 2.34 2.17 1i2vA11 THR 44 H -0.02 0.26 -0.59 -0.55 8.28 7.38 1i2vA11 THR 44 HA 0.00 0.18 0.44 -0.75 4.39 4.26 1i2vA11 THR 44 HB -0.06 0.10 -0.00 -0.04 4.32 4.31 1i2vA11 THR 44 HG23 -0.35 -0.01 -0.11 -0.04 1.22 0.71