============================================================================= 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 22.275 3.244 -11.223 -99.200 -91.000 TRP6 9 1.020 23.777 1.651 -12.058 -99.200 -91.000 TYR 14 0.840 20.088 -0.785 -10.021 -99.200 -91.000 TYR 27 0.840 1.789 -4.964 -7.746 -99.200 -91.000 HIS 31 0.900 6.224 6.671 -5.794 -99.200 -91.000 PHE 35 1.000 12.354 13.495 4.964 -99.200 -91.000 TRP 41 1.040 8.542 1.486 -1.131 -99.200 -91.000 TRP6 41 1.020 7.525 -0.135 0.215 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i2vA9 ASP 1 HA 0.03 -0.17 0.20 -0.75 4.63 3.95 1i2vA9 ASP 1 HB2 0.27 -0.03 -0.08 -0.04 2.71 2.83 1i2vA9 ASP 1 HB3 0.00 0.01 0.03 -0.04 2.70 2.70 1i2vA9 LYS 2 H 0.11 0.14 0.11 -0.55 8.42 8.24 1i2vA9 LYS 2 HA 0.04 0.15 0.85 -0.75 4.32 4.60 1i2vA9 LYS 2 HB2 -0.41 -0.12 -0.01 -0.04 1.87 1.29 1i2vA9 LYS 2 HB3 -0.17 0.04 -0.03 -0.04 1.79 1.59 1i2vA9 LYS 2 HG2 -0.88 0.00 -0.03 -0.04 1.46 0.51 1i2vA9 LYS 2 HG3 0.03 0.04 0.06 -0.04 1.46 1.54 1i2vA9 LYS 2 HD2 -0.02 0.15 0.21 -0.04 1.69 1.99 1i2vA9 LYS 2 HD3 -0.15 -0.04 -0.28 -0.04 1.68 1.18 1i2vA9 LYS 2 HE2 -0.07 -0.02 -0.01 -0.04 2.99 2.85 1i2vA9 LYS 2 HE3 0.04 -0.03 0.03 -0.04 2.99 2.99 1i2vA9 LEU 3 H -0.04 0.18 0.14 -0.55 8.37 8.10 1i2vA9 LEU 3 HA -0.70 0.09 0.68 -0.75 4.35 3.67 1i2vA9 LEU 3 HB2 -0.64 0.03 0.08 -0.04 1.64 1.06 1i2vA9 LEU 3 HB3 -0.29 0.04 0.03 -0.04 1.64 1.38 1i2vA9 LEU 3 HG -0.66 0.02 0.01 -0.04 1.64 0.98 1i2vA9 LEU 3 HD13 -0.33 -0.01 -0.14 -0.04 0.93 0.41 1i2vA9 LEU 3 HD23 -2.04 -0.03 0.20 -0.04 0.89 -1.02 1i2vA9 ILE 4 H -0.47 0.12 0.19 -0.55 8.25 7.54 1i2vA9 ILE 4 HA -0.12 0.22 0.70 -0.75 4.18 4.23 1i2vA9 ILE 4 HB -0.12 -0.02 -0.15 -0.04 1.89 1.55 1i2vA9 ILE 4 HG12 -0.24 0.02 -0.29 -0.04 1.49 0.94 1i2vA9 ILE 4 HG13 -0.19 0.03 -0.17 -0.04 1.21 0.83 1i2vA9 ILE 4 HG23 -0.00 0.02 -0.35 -0.04 0.93 0.55 1i2vA9 ILE 4 HD13 -0.07 -0.01 -0.29 -0.04 0.88 0.46 1i2vA9 GLY 5 H -0.33 0.16 0.25 -0.55 8.43 7.96 1i2vA9 GLY 5 HA2 -0.18 0.05 0.37 -0.51 4.01 3.75 1i2vA9 GLY 5 HA3 -0.16 0.19 0.53 -0.51 4.01 4.06 1i2vA9 SER 6 H -0.11 0.67 0.28 -0.55 8.46 8.75 1i2vA9 SER 6 HA -0.06 0.10 0.85 -0.75 4.49 4.62 1i2vA9 SER 6 HB2 -0.02 0.04 0.10 -0.04 3.95 4.03 1i2vA9 SER 6 HB3 -0.01 0.10 -0.07 -0.04 3.93 3.91 1i2vA9 CYS 7 H 0.03 0.66 -0.17 -0.55 8.50 8.47 1i2vA9 CYS 7 HA -0.01 0.17 0.58 -0.75 4.58 4.57 1i2vA9 CYS 7 HB2 0.02 0.01 -0.47 -0.04 2.97 2.49 1i2vA9 CYS 7 HB3 0.07 -0.10 -0.28 -0.04 2.97 2.63 1i2vA9 VAL 8 H 0.12 0.14 -0.08 -0.55 8.24 7.87 1i2vA9 VAL 8 HA 0.14 0.17 0.89 -0.75 4.13 4.57 1i2vA9 VAL 8 HB 0.06 -0.03 0.05 -0.04 2.12 2.16 1i2vA9 VAL 8 HG13 0.06 0.00 -0.29 -0.04 0.97 0.70 1i2vA9 VAL 8 HG23 0.06 0.05 -0.01 -0.04 0.95 1.01 1i2vA9 TRP 9 H 0.25 0.21 0.03 -0.55 7.97 7.91 1i2vA9 TRP 9 HA -0.48 0.11 0.48 -0.75 4.62 3.98 1i2vA9 TRP 9 HB2 0.01 -0.01 0.14 -0.04 3.23 3.34 1i2vA9 TRP 9 HB3 -0.07 0.03 0.24 -0.04 3.23 3.39 1i2vA9 TRP 9 HD1 0.11 -0.00 -0.00 -0.04 7.22 7.29 1i2vA9 TRP 9 HE1 0.13 -0.01 -0.00 -0.04 10.20 10.28 1i2vA9 TRP 9 HE3 -0.24 0.02 -0.13 -0.04 7.59 7.20 1i2vA9 TRP 9 HZ2 0.07 -0.01 -0.02 -0.04 7.44 7.43 1i2vA9 TRP 9 HZ3 -0.15 -0.00 -0.05 -0.04 7.13 6.89 1i2vA9 TRP 9 HH2 -0.03 -0.00 -0.03 -0.04 7.19 7.09 1i2vA9 GLY 10 H -0.19 0.65 -0.10 -0.55 8.43 8.24 1i2vA9 GLY 10 HA2 -0.04 0.02 0.30 -0.51 4.01 3.78 1i2vA9 GLY 10 HA3 0.05 0.12 0.59 -0.51 4.01 4.25 1i2vA9 ALA 11 H -0.11 0.26 0.26 -0.55 8.40 8.26 1i2vA9 ALA 11 HA -0.00 0.12 0.54 -0.75 4.34 4.25 1i2vA9 ALA 11 HB3 0.02 0.02 0.03 -0.04 1.41 1.44 1i2vA9 VAL 12 H 0.00 0.14 0.18 -0.55 8.24 8.01 1i2vA9 VAL 12 HA -0.00 0.14 0.65 -0.75 4.13 4.17 1i2vA9 VAL 12 HB -0.01 0.05 -0.01 -0.04 2.12 2.11 1i2vA9 VAL 12 HG13 -0.01 -0.01 0.10 -0.04 0.97 1.01 1i2vA9 VAL 12 HG23 -0.00 0.02 0.07 -0.04 0.95 1.00 1i2vA9 ASN 13 H -0.02 0.17 0.19 -0.55 8.53 8.33 1i2vA9 ASN 13 HA -0.05 0.10 0.34 -0.75 4.76 4.39 1i2vA9 ASN 13 HB2 -0.05 0.06 -0.09 -0.04 2.88 2.76 1i2vA9 ASN 13 HB3 -0.08 0.04 0.22 -0.04 2.79 2.93 1i2vA9 ASN 13 HD21 -0.06 0.05 0.05 -0.04 7.03 7.03 1i2vA9 ASN 13 HD22 -0.04 0.02 0.02 -0.04 7.74 7.70 1i2vA9 TYR 14 H 0.05 -0.00 -0.73 -0.55 8.29 7.06 1i2vA9 TYR 14 HA -0.13 -0.09 0.33 -0.75 4.56 3.92 1i2vA9 TYR 14 HB2 -0.16 0.00 0.06 -0.04 3.06 2.92 1i2vA9 TYR 14 HB3 -0.18 0.00 0.09 -0.04 2.98 2.85 1i2vA9 TYR 14 HD2 -0.30 -0.06 -0.15 -0.04 7.15 6.60 1i2vA9 TYR 14 HE2 -0.66 -0.09 -0.17 -0.04 6.85 5.88 1i2vA9 THR 15 H -0.46 0.20 0.08 -0.55 8.28 7.55 1i2vA9 THR 15 HA -0.52 0.18 0.73 -0.75 4.39 4.02 1i2vA9 THR 15 HB -0.25 0.38 0.07 -0.04 4.32 4.48 1i2vA9 THR 15 HG23 -0.18 -0.04 -0.22 -0.04 1.22 0.74 1i2vA9 SER 16 H -0.31 0.01 0.02 -0.55 8.46 7.63 1i2vA9 SER 16 HA -0.21 0.21 0.70 -0.75 4.49 4.44 1i2vA9 SER 16 HB2 -0.13 -0.05 0.02 -0.04 3.95 3.75 1i2vA9 SER 16 HB3 -0.01 0.05 -0.00 -0.04 3.93 3.92 1i2vA9 ASP 17 H -0.13 0.13 0.07 -0.55 8.40 7.92 1i2vA9 ASP 17 HA -0.02 0.25 0.76 -0.75 4.63 4.87 1i2vA9 ASP 17 HB2 -0.02 0.00 0.13 -0.04 2.71 2.78 1i2vA9 ASP 17 HB3 -0.02 0.12 0.03 -0.04 2.70 2.78 1i2vA9 CYS 18 H -0.04 0.43 -0.32 -0.55 8.50 8.02 1i2vA9 CYS 18 HA -0.07 0.07 0.22 -0.75 4.58 4.04 1i2vA9 CYS 18 HB2 -0.03 0.07 -0.06 -0.04 2.97 2.91 1i2vA9 CYS 18 HB3 0.01 -0.01 -0.01 -0.04 2.97 2.92 1i2vA9 ASN 19 H 0.01 0.21 -0.14 -0.55 8.53 8.07 1i2vA9 ASN 19 HA 0.02 -0.10 0.34 -0.75 4.76 4.26 1i2vA9 ASN 19 HB2 0.03 0.09 0.09 -0.04 2.88 3.05 1i2vA9 ASN 19 HB3 0.01 0.00 -0.07 -0.04 2.79 2.70 1i2vA9 ASN 19 HD21 0.03 0.03 0.05 -0.04 7.03 7.11 1i2vA9 ASN 19 HD22 0.04 0.08 0.05 -0.04 7.74 7.88 1i2vA9 GLY 20 H -0.02 -0.00 -0.95 -0.55 8.43 6.91 1i2vA9 GLY 20 HA2 -0.02 0.07 0.47 -0.51 4.01 4.01 1i2vA9 GLY 20 HA3 -0.03 0.02 0.32 -0.51 4.01 3.81 1i2vA9 GLU 21 H -0.06 0.69 0.19 -0.55 8.60 8.88 1i2vA9 GLU 21 HA -0.08 0.04 0.37 -0.75 4.29 3.86 1i2vA9 GLU 21 HB2 -0.10 -0.11 0.03 -0.04 2.09 1.87 1i2vA9 GLU 21 HB3 -0.08 0.04 0.05 -0.04 1.99 1.96 1i2vA9 GLU 21 HG2 -0.13 -0.06 -0.17 -0.04 2.34 1.94 1i2vA9 GLU 21 HG3 -0.11 0.06 -0.08 -0.04 2.34 2.17 1i2vA9 CYS 22 H -0.03 0.61 -0.45 -0.55 8.50 8.08 1i2vA9 CYS 22 HA 0.00 0.09 0.40 -0.75 4.58 4.31 1i2vA9 CYS 22 HB2 0.02 -0.03 -0.07 -0.04 2.97 2.84 1i2vA9 CYS 22 HB3 0.08 0.11 -0.38 -0.04 2.97 2.74 1i2vA9 LEU 23 H -0.01 0.54 -0.09 -0.55 8.37 8.26 1i2vA9 LEU 23 HA -0.00 0.13 0.44 -0.75 4.35 4.16 1i2vA9 LEU 23 HB2 -0.02 0.08 0.30 -0.04 1.64 1.96 1i2vA9 LEU 23 HB3 -0.02 -0.05 0.02 -0.04 1.64 1.56 1i2vA9 LEU 23 HG 0.01 0.06 0.08 -0.04 1.64 1.76 1i2vA9 LEU 23 HD13 0.00 -0.04 -0.04 -0.04 0.93 0.81 1i2vA9 LEU 23 HD23 0.01 0.01 0.03 -0.04 0.89 0.90 1i2vA9 LEU 24 H -0.07 0.54 -0.35 -0.55 8.37 7.95 1i2vA9 LEU 24 HA -0.07 0.03 0.43 -0.75 4.35 3.99 1i2vA9 LEU 24 HB2 -0.08 0.06 0.14 -0.04 1.64 1.71 1i2vA9 LEU 24 HB3 -0.10 0.03 -0.05 -0.04 1.64 1.47 1i2vA9 LEU 24 HG -0.05 -0.02 -0.02 -0.04 1.64 1.51 1i2vA9 LEU 24 HD13 -0.06 -0.03 -0.06 -0.04 0.93 0.74 1i2vA9 LEU 24 HD23 -0.06 -0.00 0.05 -0.04 0.89 0.84 1i2vA9 ARG 25 H -0.18 0.21 -0.58 -0.55 8.46 7.37 1i2vA9 ARG 25 HA -0.30 0.12 0.70 -0.75 4.34 4.10 1i2vA9 ARG 25 HB2 -0.52 0.07 0.16 -0.04 1.90 1.57 1i2vA9 ARG 25 HB3 -1.59 -0.05 0.13 -0.04 1.80 0.24 1i2vA9 ARG 25 HG2 -0.34 -0.03 0.05 -0.04 1.67 1.31 1i2vA9 ARG 25 HG3 -0.24 -0.02 -0.10 -0.04 1.67 1.27 1i2vA9 ARG 25 HD2 -0.19 -0.00 0.03 -0.04 3.22 3.02 1i2vA9 ARG 25 HD3 -0.13 -0.03 0.04 -0.04 3.22 3.05 1i2vA9 GLY 26 H -0.12 0.30 -0.58 -0.55 8.43 7.48 1i2vA9 GLY 26 HA2 -0.01 0.03 0.32 -0.51 4.01 3.85 1i2vA9 GLY 26 HA3 -0.02 0.00 0.41 -0.51 4.01 3.89 1i2vA9 TYR 27 H -0.02 0.47 -0.31 -0.55 8.29 7.89 1i2vA9 TYR 27 HA 0.00 0.12 0.47 -0.75 4.56 4.40 1i2vA9 TYR 27 HB2 -0.02 0.04 0.01 -0.04 3.06 3.05 1i2vA9 TYR 27 HB3 -0.00 -0.16 0.00 -0.04 2.98 2.78 1i2vA9 TYR 27 HD2 -0.02 -0.00 -0.25 -0.04 7.15 6.84 1i2vA9 TYR 27 HE2 -0.02 0.02 -0.03 -0.04 6.85 6.78 1i2vA9 LYS 28 H 0.09 0.06 -0.04 -0.55 8.42 7.97 1i2vA9 LYS 28 HA 0.06 0.15 0.59 -0.75 4.32 4.37 1i2vA9 LYS 28 HB2 0.04 0.04 -0.07 -0.04 1.87 1.84 1i2vA9 LYS 28 HB3 0.04 -0.02 0.06 -0.04 1.79 1.83 1i2vA9 LYS 28 HG2 0.03 0.02 0.03 -0.04 1.46 1.49 1i2vA9 LYS 28 HG3 0.04 0.02 -0.09 -0.04 1.46 1.39 1i2vA9 LYS 28 HD2 0.01 0.00 -0.02 -0.04 1.69 1.64 1i2vA9 LYS 28 HD3 -0.01 -0.12 -0.21 -0.04 1.68 1.29 1i2vA9 LYS 28 HE2 0.00 0.18 0.15 -0.04 2.99 3.28 1i2vA9 LYS 28 HE3 0.01 -0.06 0.03 -0.04 2.99 2.93 1i2vA9 GLY 29 H 0.05 0.14 0.11 -0.55 8.43 8.19 1i2vA9 GLY 29 HA2 0.05 -0.05 0.38 -0.51 4.01 3.88 1i2vA9 GLY 29 HA3 0.06 0.04 0.38 -0.51 4.01 3.97 1i2vA9 GLY 30 H 0.04 -0.04 0.13 -0.55 8.43 8.01 1i2vA9 GLY 30 HA2 -0.02 0.12 0.72 -0.51 4.01 4.33 1i2vA9 GLY 30 HA3 -0.02 -0.02 0.34 -0.51 4.01 3.81 1i2vA9 HIS 31 H -0.30 0.71 0.34 -0.55 8.41 8.62 1i2vA9 HIS 31 HA 0.05 -0.02 0.50 -0.75 4.63 4.41 1i2vA9 HIS 31 HB2 0.06 -0.01 0.11 -0.04 3.26 3.38 1i2vA9 HIS 31 HB3 0.05 0.14 -0.18 -0.04 3.20 3.16 1i2vA9 HIS 31 HD2 0.10 0.18 -0.77 -0.04 6.97 6.43 1i2vA9 HIS 31 HE1 0.05 0.02 -0.16 -0.04 7.75 7.61 1i2vA9 CYS 32 H 0.21 0.15 0.16 -0.55 8.50 8.48 1i2vA9 CYS 32 HA 0.17 0.11 0.86 -0.75 4.58 4.95 1i2vA9 CYS 32 HB2 0.12 0.04 0.13 -0.04 2.97 3.22 1i2vA9 CYS 32 HB3 0.12 0.01 0.10 -0.04 2.97 3.16 1i2vA9 GLY 33 H 0.24 0.54 0.30 -0.55 8.43 8.96 1i2vA9 GLY 33 HA2 0.20 0.01 0.26 -0.51 4.01 3.98 1i2vA9 GLY 33 HA3 0.15 0.18 0.01 -0.51 4.01 3.85 1i2vA9 SER 34 H 0.09 0.09 0.08 -0.55 8.46 8.18 1i2vA9 SER 34 HA 0.07 0.24 0.73 -0.75 4.49 4.78 1i2vA9 SER 34 HB2 0.06 0.06 0.05 -0.04 3.95 4.08 1i2vA9 SER 34 HB3 0.01 0.09 0.07 -0.04 3.93 4.06 1i2vA9 PHE 35 H 0.16 0.11 0.10 -0.55 8.34 8.16 1i2vA9 PHE 35 HA 0.01 0.21 0.68 -0.75 4.62 4.77 1i2vA9 PHE 35 HB2 -0.01 -0.00 0.07 -0.04 3.15 3.17 1i2vA9 PHE 35 HB3 -0.01 0.01 0.07 -0.04 3.06 3.09 1i2vA9 PHE 35 HD2 -0.00 0.01 0.04 -0.04 7.28 7.29 1i2vA9 PHE 35 HE2 -0.00 0.00 0.03 -0.04 7.38 7.37 1i2vA9 PHE 35 HZ 0.00 0.00 0.02 -0.04 7.32 7.31 1i2vA9 ALA 36 H 0.05 -0.03 -0.84 -0.55 8.40 7.03 1i2vA9 ALA 36 HA -0.11 0.13 0.38 -0.75 4.34 3.99 1i2vA9 ALA 36 HB3 -0.02 0.03 0.00 -0.04 1.41 1.38 1i2vA9 ASN 37 H 0.01 0.18 -0.20 -0.55 8.53 7.98 1i2vA9 ASN 37 HA 0.12 0.02 0.43 -0.75 4.76 4.57 1i2vA9 ASN 37 HB2 0.06 0.22 0.05 -0.04 2.88 3.17 1i2vA9 ASN 37 HB3 0.05 0.02 0.05 -0.04 2.79 2.87 1i2vA9 ASN 37 HD21 0.10 0.65 0.03 -0.04 7.03 7.76 1i2vA9 ASN 37 HD22 0.10 -0.10 0.04 -0.04 7.74 7.74 1i2vA9 VAL 38 H 0.08 0.21 0.12 -0.55 8.24 8.10 1i2vA9 VAL 38 HA 0.07 0.03 0.20 -0.75 4.13 3.68 1i2vA9 VAL 38 HB 0.04 0.01 -0.38 -0.04 2.12 1.75 1i2vA9 VAL 38 HG13 0.07 0.02 -0.06 -0.04 0.97 0.96 1i2vA9 VAL 38 HG23 0.04 -0.02 0.01 -0.04 0.95 0.94 1i2vA9 ASN 39 H 0.13 0.17 -0.53 -0.55 8.53 7.76 1i2vA9 ASN 39 HA 0.01 -0.17 0.73 -0.75 4.76 4.58 1i2vA9 ASN 39 HB2 0.29 0.07 -0.07 -0.04 2.88 3.14 1i2vA9 ASN 39 HB3 0.01 0.18 0.04 -0.04 2.79 2.98 1i2vA9 ASN 39 HD21 -0.04 -0.04 -0.06 -0.04 7.03 6.84 1i2vA9 ASN 39 HD22 -0.15 0.27 -0.10 -0.04 7.74 7.72 1i2vA9 CYS 40 H -0.14 0.57 0.21 -0.55 8.50 8.59 1i2vA9 CYS 40 HA 0.12 0.14 0.98 -0.75 4.58 5.07 1i2vA9 CYS 40 HB2 -0.09 0.06 -0.23 -0.04 2.97 2.68 1i2vA9 CYS 40 HB3 -0.12 -0.03 -0.15 -0.04 2.97 2.63 1i2vA9 TRP 41 H 0.01 0.71 0.37 -0.55 7.97 8.51 1i2vA9 TRP 41 HA -0.07 0.05 0.73 -0.75 4.62 4.57 1i2vA9 TRP 41 HB2 -0.16 -0.02 -0.06 -0.04 3.23 2.94 1i2vA9 TRP 41 HB3 -0.09 0.07 0.06 -0.04 3.23 3.23 1i2vA9 TRP 41 HD1 -0.01 -0.07 -0.55 -0.04 7.22 6.55 1i2vA9 TRP 41 HE1 0.00 -0.01 -0.16 -0.04 10.20 9.99 1i2vA9 TRP 41 HE3 -0.04 0.01 -0.16 -0.04 7.59 7.36 1i2vA9 TRP 41 HZ2 -0.00 0.00 -0.04 -0.04 7.44 7.36 1i2vA9 TRP 41 HZ3 -0.02 0.03 -0.19 -0.04 7.13 6.91 1i2vA9 TRP 41 HH2 -0.00 0.01 -0.05 -0.04 7.19 7.11 1i2vA9 CYS 42 H 0.13 0.68 0.32 -0.55 8.50 9.08 1i2vA9 CYS 42 HA 0.00 0.08 0.82 -0.75 4.58 4.72 1i2vA9 CYS 42 HB2 0.01 0.09 0.12 -0.04 2.97 3.15 1i2vA9 CYS 42 HB3 0.04 -0.04 0.01 -0.04 2.97 2.94 1i2vA9 GLU 43 H 0.04 0.42 -0.10 -0.55 8.60 8.42 1i2vA9 GLU 43 HA 0.06 0.15 0.73 -0.75 4.29 4.48 1i2vA9 GLU 43 HB2 0.08 0.17 -0.10 -0.04 2.09 2.20 1i2vA9 GLU 43 HB3 0.07 -0.02 0.12 -0.04 1.99 2.11 1i2vA9 GLU 43 HG2 0.24 -0.02 -0.09 -0.04 2.34 2.43 1i2vA9 GLU 43 HG3 0.15 -0.08 -0.18 -0.04 2.34 2.19 1i2vA9 THR 44 H -0.02 0.26 -0.53 -0.55 8.28 7.44 1i2vA9 THR 44 HA -0.04 0.25 0.72 -0.75 4.39 4.57 1i2vA9 THR 44 HB -0.29 -0.07 -0.09 -0.04 4.32 3.83 1i2vA9 THR 44 HG23 -0.18 0.02 -0.11 -0.04 1.22 0.90