============================================================================= 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 22.322 1.844 -13.525 -99.200 -91.000 TRP6 9 1.020 23.518 -0.175 -13.699 -99.200 -91.000 TYR 14 0.840 19.348 -0.784 -11.423 -99.200 -91.000 TYR 27 0.840 2.184 -4.455 -7.987 -99.200 -91.000 HIS 31 0.900 6.255 5.565 -5.153 -99.200 -91.000 PHE 35 1.000 19.596 11.349 -0.164 -99.200 -91.000 TRP 41 1.040 9.015 1.987 -1.314 -99.200 -91.000 TRP6 41 1.020 8.462 0.396 0.299 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i2vA4 ASP 1 HA 0.02 -0.15 0.17 -0.75 4.63 3.91 1i2vA4 ASP 1 HB2 0.34 -0.07 -0.17 -0.04 2.71 2.77 1i2vA4 ASP 1 HB3 0.21 0.17 0.04 -0.04 2.70 3.08 1i2vA4 LYS 2 H -0.07 0.08 0.06 -0.55 8.42 7.94 1i2vA4 LYS 2 HA -0.06 0.18 0.90 -0.75 4.32 4.58 1i2vA4 LYS 2 HB2 -0.74 -0.14 0.15 -0.04 1.87 1.10 1i2vA4 LYS 2 HB3 -0.95 0.12 0.10 -0.04 1.79 1.02 1i2vA4 LYS 2 HG2 -0.20 -0.00 -0.16 -0.04 1.46 1.07 1i2vA4 LYS 2 HG3 -0.54 0.01 -0.01 -0.04 1.46 0.88 1i2vA4 LYS 2 HD2 0.03 0.04 0.03 -0.04 1.69 1.76 1i2vA4 LYS 2 HD3 -0.04 0.03 0.08 -0.04 1.68 1.71 1i2vA4 LYS 2 HE2 0.00 0.00 -0.02 -0.04 2.99 2.94 1i2vA4 LYS 2 HE3 0.06 -0.00 -0.01 -0.04 2.99 3.01 1i2vA4 LEU 3 H 0.02 0.21 0.12 -0.55 8.37 8.17 1i2vA4 LEU 3 HA -0.31 0.03 0.56 -0.75 4.35 3.87 1i2vA4 LEU 3 HB2 -0.41 0.03 0.11 -0.04 1.64 1.33 1i2vA4 LEU 3 HB3 -0.23 0.02 0.02 -0.04 1.64 1.41 1i2vA4 LEU 3 HG -0.96 0.21 0.25 -0.04 1.64 1.10 1i2vA4 LEU 3 HD13 -1.33 -0.01 -0.01 -0.04 0.93 -0.46 1i2vA4 LEU 3 HD23 -0.32 0.01 -0.16 -0.04 0.89 0.38 1i2vA4 ILE 4 H -0.35 0.30 0.29 -0.55 8.25 7.93 1i2vA4 ILE 4 HA -0.06 0.21 0.74 -0.75 4.18 4.31 1i2vA4 ILE 4 HB -0.08 -0.03 -0.11 -0.04 1.89 1.63 1i2vA4 ILE 4 HG12 -0.17 0.02 -0.40 -0.04 1.49 0.90 1i2vA4 ILE 4 HG13 -0.19 -0.02 -0.06 -0.04 1.21 0.90 1i2vA4 ILE 4 HG23 0.06 0.04 -0.34 -0.04 0.93 0.65 1i2vA4 ILE 4 HD13 -0.08 -0.03 -0.15 -0.04 0.88 0.57 1i2vA4 GLY 5 H -0.29 0.20 0.28 -0.55 8.43 8.08 1i2vA4 GLY 5 HA2 -0.18 0.04 0.40 -0.51 4.01 3.76 1i2vA4 GLY 5 HA3 -0.16 0.23 0.53 -0.51 4.01 4.10 1i2vA4 SER 6 H -0.12 0.68 0.18 -0.55 8.46 8.66 1i2vA4 SER 6 HA -0.11 0.30 0.85 -0.75 4.49 4.76 1i2vA4 SER 6 HB2 -0.03 0.29 -0.06 -0.04 3.95 4.11 1i2vA4 SER 6 HB3 0.01 -0.26 0.10 -0.04 3.93 3.74 1i2vA4 CYS 7 H -0.00 0.37 -0.15 -0.55 8.50 8.18 1i2vA4 CYS 7 HA 0.00 -0.01 0.50 -0.75 4.58 4.32 1i2vA4 CYS 7 HB2 -0.02 0.07 -0.27 -0.04 2.97 2.71 1i2vA4 CYS 7 HB3 0.02 -0.09 -0.23 -0.04 2.97 2.64 1i2vA4 VAL 8 H 0.16 0.18 -0.02 -0.55 8.24 8.02 1i2vA4 VAL 8 HA 0.10 0.16 0.63 -0.75 4.13 4.27 1i2vA4 VAL 8 HB 0.02 -0.04 -0.04 -0.04 2.12 2.02 1i2vA4 VAL 8 HG13 0.02 -0.02 -0.36 -0.04 0.97 0.57 1i2vA4 VAL 8 HG23 0.01 0.05 -0.07 -0.04 0.95 0.89 1i2vA4 TRP 9 H 0.18 0.23 0.02 -0.55 7.97 7.85 1i2vA4 TRP 9 HA -0.93 0.08 0.52 -0.75 4.62 3.53 1i2vA4 TRP 9 HB2 -0.04 -0.02 0.13 -0.04 3.23 3.25 1i2vA4 TRP 9 HB3 -0.11 0.06 0.24 -0.04 3.23 3.37 1i2vA4 TRP 9 HD1 0.09 -0.00 0.01 -0.04 7.22 7.28 1i2vA4 TRP 9 HE1 0.10 0.02 -0.01 -0.04 10.20 10.27 1i2vA4 TRP 9 HE3 -0.32 0.04 -0.42 -0.04 7.59 6.85 1i2vA4 TRP 9 HZ2 0.05 0.02 -0.03 -0.04 7.44 7.43 1i2vA4 TRP 9 HZ3 -0.15 0.01 -0.07 -0.04 7.13 6.88 1i2vA4 TRP 9 HH2 -0.03 0.02 -0.03 -0.04 7.19 7.10 1i2vA4 GLY 10 H -0.20 0.54 0.05 -0.55 8.43 8.27 1i2vA4 GLY 10 HA2 0.09 0.04 0.28 -0.51 4.01 3.91 1i2vA4 GLY 10 HA3 0.06 0.11 0.52 -0.51 4.01 4.19 1i2vA4 ALA 11 H -0.12 0.19 0.28 -0.55 8.40 8.20 1i2vA4 ALA 11 HA -0.01 0.16 0.66 -0.75 4.34 4.39 1i2vA4 ALA 11 HB3 -0.01 0.01 0.03 -0.04 1.41 1.40 1i2vA4 VAL 12 H -0.01 0.14 0.17 -0.55 8.24 7.98 1i2vA4 VAL 12 HA -0.01 0.13 0.58 -0.75 4.13 4.08 1i2vA4 VAL 12 HB -0.02 0.06 0.03 -0.04 2.12 2.14 1i2vA4 VAL 12 HG13 -0.02 -0.00 0.11 -0.04 0.97 1.02 1i2vA4 VAL 12 HG23 -0.01 0.02 0.07 -0.04 0.95 0.99 1i2vA4 ASN 13 H -0.02 0.18 0.19 -0.55 8.53 8.32 1i2vA4 ASN 13 HA -0.05 0.12 0.36 -0.75 4.76 4.43 1i2vA4 ASN 13 HB2 -0.07 0.06 -0.16 -0.04 2.88 2.68 1i2vA4 ASN 13 HB3 -0.09 0.02 0.28 -0.04 2.79 2.97 1i2vA4 ASN 13 HD21 -0.08 0.08 0.06 -0.04 7.03 7.05 1i2vA4 ASN 13 HD22 -0.05 0.01 0.03 -0.04 7.74 7.69 1i2vA4 TYR 14 H 0.03 -0.02 -0.69 -0.55 8.29 7.06 1i2vA4 TYR 14 HA -0.16 -0.10 0.23 -0.75 4.56 3.77 1i2vA4 TYR 14 HB2 -0.22 0.24 0.11 -0.04 3.06 3.14 1i2vA4 TYR 14 HB3 -0.25 0.00 0.01 -0.04 2.98 2.70 1i2vA4 TYR 14 HD2 -0.42 -0.03 -0.10 -0.04 7.15 6.56 1i2vA4 TYR 14 HE2 -0.71 -0.03 -0.25 -0.04 6.85 5.81 1i2vA4 THR 15 H -0.39 -0.03 -0.04 -0.55 8.28 7.26 1i2vA4 THR 15 HA -0.36 0.27 0.70 -0.75 4.39 4.24 1i2vA4 THR 15 HB -0.25 -0.04 0.17 -0.04 4.32 4.16 1i2vA4 THR 15 HG23 -0.18 -0.06 -0.27 -0.04 1.22 0.67 1i2vA4 SER 16 H -0.53 0.10 -0.02 -0.55 8.46 7.46 1i2vA4 SER 16 HA -0.26 0.01 0.30 -0.75 4.49 3.78 1i2vA4 SER 16 HB2 -1.05 0.04 -0.29 -0.04 3.95 2.60 1i2vA4 SER 16 HB3 -0.32 0.08 0.15 -0.04 3.93 3.80 1i2vA4 ASP 17 H -0.27 0.33 -1.07 -0.55 8.40 6.85 1i2vA4 ASP 17 HA -0.06 0.19 0.67 -0.75 4.63 4.69 1i2vA4 ASP 17 HB2 -0.05 -0.07 0.08 -0.04 2.71 2.64 1i2vA4 ASP 17 HB3 -0.06 0.16 -0.13 -0.04 2.70 2.63 1i2vA4 CYS 18 H -0.07 0.25 -0.17 -0.55 8.50 7.96 1i2vA4 CYS 18 HA -0.08 0.11 0.26 -0.75 4.58 4.11 1i2vA4 CYS 18 HB2 -0.04 -0.00 -0.04 -0.04 2.97 2.85 1i2vA4 CYS 18 HB3 0.00 0.05 -0.15 -0.04 2.97 2.83 1i2vA4 ASN 19 H -0.00 0.16 -0.23 -0.55 8.53 7.91 1i2vA4 ASN 19 HA 0.03 -0.08 0.30 -0.75 4.76 4.25 1i2vA4 ASN 19 HB2 0.02 0.05 0.05 -0.04 2.88 2.96 1i2vA4 ASN 19 HB3 0.00 0.03 -0.09 -0.04 2.79 2.69 1i2vA4 ASN 19 HD21 0.03 0.04 0.06 -0.04 7.03 7.11 1i2vA4 ASN 19 HD22 0.03 0.06 0.05 -0.04 7.74 7.84 1i2vA4 GLY 20 H -0.03 -0.03 -0.85 -0.55 8.43 6.97 1i2vA4 GLY 20 HA2 -0.03 0.09 0.46 -0.51 4.01 4.02 1i2vA4 GLY 20 HA3 -0.05 0.04 0.30 -0.51 4.01 3.79 1i2vA4 GLU 21 H -0.07 0.66 0.12 -0.55 8.60 8.76 1i2vA4 GLU 21 HA -0.07 0.05 0.34 -0.75 4.29 3.85 1i2vA4 GLU 21 HB2 -0.12 -0.06 0.03 -0.04 2.09 1.90 1i2vA4 GLU 21 HB3 -0.07 0.00 -0.06 -0.04 1.99 1.81 1i2vA4 GLU 21 HG2 -0.07 0.04 0.00 -0.04 2.34 2.28 1i2vA4 GLU 21 HG3 -0.09 -0.00 0.05 -0.04 2.34 2.26 1i2vA4 CYS 22 H -0.01 0.52 -0.55 -0.55 8.50 7.91 1i2vA4 CYS 22 HA 0.17 0.09 0.46 -0.75 4.58 4.54 1i2vA4 CYS 22 HB2 0.05 0.00 -0.02 -0.04 2.97 2.95 1i2vA4 CYS 22 HB3 0.14 0.09 -0.28 -0.04 2.97 2.88 1i2vA4 LEU 23 H -0.01 0.49 -0.12 -0.55 8.37 8.19 1i2vA4 LEU 23 HA -0.02 0.16 0.46 -0.75 4.35 4.20 1i2vA4 LEU 23 HB2 -0.02 0.09 0.34 -0.04 1.64 2.01 1i2vA4 LEU 23 HB3 -0.03 -0.07 -0.00 -0.04 1.64 1.51 1i2vA4 LEU 23 HG 0.01 0.04 0.07 -0.04 1.64 1.72 1i2vA4 LEU 23 HD13 -0.00 -0.05 -0.05 -0.04 0.93 0.79 1i2vA4 LEU 23 HD23 0.00 0.01 0.03 -0.04 0.89 0.89 1i2vA4 LEU 24 H -0.06 0.58 -0.32 -0.55 8.37 8.03 1i2vA4 LEU 24 HA -0.07 0.02 0.40 -0.75 4.35 3.95 1i2vA4 LEU 24 HB2 -0.07 0.05 0.11 -0.04 1.64 1.69 1i2vA4 LEU 24 HB3 -0.09 0.04 -0.04 -0.04 1.64 1.51 1i2vA4 LEU 24 HG -0.05 -0.03 -0.03 -0.04 1.64 1.48 1i2vA4 LEU 24 HD13 -0.06 -0.03 -0.06 -0.04 0.93 0.74 1i2vA4 LEU 24 HD23 -0.05 -0.00 0.04 -0.04 0.89 0.83 1i2vA4 ARG 25 H -0.19 0.21 -0.62 -0.55 8.46 7.31 1i2vA4 ARG 25 HA -0.29 0.12 0.73 -0.75 4.34 4.14 1i2vA4 ARG 25 HB2 -0.70 0.09 0.17 -0.04 1.90 1.41 1i2vA4 ARG 25 HB3 -1.79 -0.06 0.11 -0.04 1.80 0.02 1i2vA4 ARG 25 HG2 -0.08 -0.03 0.06 -0.04 1.67 1.57 1i2vA4 ARG 25 HG3 -0.19 -0.02 0.04 -0.04 1.67 1.46 1i2vA4 ARG 25 HD2 0.02 0.02 0.06 -0.04 3.22 3.27 1i2vA4 ARG 25 HD3 -0.02 -0.05 0.04 -0.04 3.22 3.15 1i2vA4 GLY 26 H -0.19 0.27 -0.47 -0.55 8.43 7.48 1i2vA4 GLY 26 HA2 -0.08 0.03 0.33 -0.51 4.01 3.79 1i2vA4 GLY 26 HA3 -0.12 0.04 0.55 -0.51 4.01 3.97 1i2vA4 TYR 27 H -0.22 0.46 -0.12 -0.55 8.29 7.86 1i2vA4 TYR 27 HA 0.01 0.08 0.46 -0.75 4.56 4.36 1i2vA4 TYR 27 HB2 0.00 -0.04 -0.02 -0.04 3.06 2.96 1i2vA4 TYR 27 HB3 0.02 -0.16 0.03 -0.04 2.98 2.84 1i2vA4 TYR 27 HD2 -0.00 -0.02 -0.07 -0.04 7.15 7.02 1i2vA4 TYR 27 HE2 -0.01 0.05 -0.01 -0.04 6.85 6.83 1i2vA4 LYS 28 H 0.15 0.06 -0.00 -0.55 8.42 8.08 1i2vA4 LYS 28 HA 0.07 0.18 0.61 -0.75 4.32 4.42 1i2vA4 LYS 28 HB2 0.05 -0.03 0.07 -0.04 1.87 1.92 1i2vA4 LYS 28 HB3 0.06 0.04 0.04 -0.04 1.79 1.89 1i2vA4 LYS 28 HG2 0.07 -0.27 -0.28 -0.04 1.46 0.94 1i2vA4 LYS 28 HG3 0.05 0.18 -0.00 -0.04 1.46 1.64 1i2vA4 LYS 28 HD2 0.08 -0.01 0.00 -0.04 1.69 1.72 1i2vA4 LYS 28 HD3 0.06 -0.18 -0.20 -0.04 1.68 1.32 1i2vA4 LYS 28 HE2 0.04 -0.05 0.04 -0.04 2.99 2.98 1i2vA4 LYS 28 HE3 0.03 0.28 0.23 -0.04 2.99 3.49 1i2vA4 GLY 29 H 0.05 0.13 0.11 -0.55 8.43 8.17 1i2vA4 GLY 29 HA2 0.05 -0.08 0.38 -0.51 4.01 3.85 1i2vA4 GLY 29 HA3 0.05 0.04 0.39 -0.51 4.01 3.98 1i2vA4 GLY 30 H 0.07 -0.03 0.08 -0.55 8.43 8.00 1i2vA4 GLY 30 HA2 0.16 -0.04 0.57 -0.51 4.01 4.19 1i2vA4 GLY 30 HA3 0.04 -0.01 0.29 -0.51 4.01 3.82 1i2vA4 HIS 31 H -0.22 0.76 0.31 -0.55 8.41 8.71 1i2vA4 HIS 31 HA 0.05 -0.01 0.48 -0.75 4.63 4.39 1i2vA4 HIS 31 HB2 0.07 0.01 0.08 -0.04 3.26 3.38 1i2vA4 HIS 31 HB3 0.05 0.13 -0.19 -0.04 3.20 3.15 1i2vA4 HIS 31 HD2 0.11 0.35 -0.33 -0.04 6.97 7.05 1i2vA4 HIS 31 HE1 0.07 0.11 -0.48 -0.04 7.75 7.41 1i2vA4 CYS 32 H 0.17 0.17 0.13 -0.55 8.50 8.42 1i2vA4 CYS 32 HA 0.07 0.03 0.68 -0.75 4.58 4.60 1i2vA4 CYS 32 HB2 0.12 0.08 0.04 -0.04 2.97 3.16 1i2vA4 CYS 32 HB3 0.10 -0.03 -0.07 -0.04 2.97 2.93 1i2vA4 GLY 33 H 0.25 0.37 0.14 -0.55 8.43 8.64 1i2vA4 GLY 33 HA2 0.34 0.09 0.36 -0.51 4.01 4.29 1i2vA4 GLY 33 HA3 0.33 -0.11 0.39 -0.51 4.01 4.11 1i2vA4 SER 34 H 0.16 -0.09 -0.13 -0.55 8.46 7.86 1i2vA4 SER 34 HA 0.12 0.24 0.53 -0.75 4.49 4.63 1i2vA4 SER 34 HB2 0.11 0.04 0.04 -0.04 3.95 4.10 1i2vA4 SER 34 HB3 0.07 0.24 -0.09 -0.04 3.93 4.12 1i2vA4 PHE 35 H 0.19 0.03 0.09 -0.55 8.34 8.10 1i2vA4 PHE 35 HA 0.05 0.29 0.85 -0.75 4.62 5.06 1i2vA4 PHE 35 HB2 0.03 0.13 -0.05 -0.04 3.15 3.23 1i2vA4 PHE 35 HB3 0.04 -0.07 0.18 -0.04 3.06 3.16 1i2vA4 PHE 35 HD2 0.03 0.01 0.06 -0.04 7.28 7.34 1i2vA4 PHE 35 HE2 0.03 0.03 -0.01 -0.04 7.38 7.38 1i2vA4 PHE 35 HZ 0.02 0.03 -0.01 -0.04 7.32 7.31 1i2vA4 ALA 36 H -0.01 0.23 0.16 -0.55 8.40 8.23 1i2vA4 ALA 36 HA -0.45 0.21 0.55 -0.75 4.34 3.89 1i2vA4 ALA 36 HB3 -0.22 0.04 0.09 -0.04 1.41 1.28 1i2vA4 ASN 37 H 0.03 -0.14 -0.62 -0.55 8.53 7.25 1i2vA4 ASN 37 HA 0.09 0.15 0.32 -0.75 4.76 4.58 1i2vA4 ASN 37 HB2 0.13 -0.22 0.10 -0.04 2.88 2.85 1i2vA4 ASN 37 HB3 0.17 -0.06 0.06 -0.04 2.79 2.91 1i2vA4 ASN 37 HD21 0.10 -0.09 -0.09 -0.04 7.03 6.91 1i2vA4 ASN 37 HD22 0.06 0.14 -0.04 -0.04 7.74 7.86 1i2vA4 VAL 38 H 0.01 0.16 -0.46 -0.55 8.24 7.40 1i2vA4 VAL 38 HA 0.00 0.03 0.13 -0.75 4.13 3.53 1i2vA4 VAL 38 HB -0.05 0.06 -0.14 -0.04 2.12 1.96 1i2vA4 VAL 38 HG13 -0.01 0.05 -0.17 -0.04 0.97 0.80 1i2vA4 VAL 38 HG23 -0.01 -0.03 0.03 -0.04 0.95 0.90 1i2vA4 ASN 39 H 0.08 -0.11 -0.85 -0.55 8.53 7.10 1i2vA4 ASN 39 HA -0.18 0.24 0.94 -0.75 4.76 5.00 1i2vA4 ASN 39 HB2 0.23 -0.05 -0.01 -0.04 2.88 3.01 1i2vA4 ASN 39 HB3 -0.46 0.03 -0.09 -0.04 2.79 2.24 1i2vA4 ASN 39 HD21 -0.21 -0.03 -0.03 -0.04 7.03 6.72 1i2vA4 ASN 39 HD22 -0.09 -0.02 -0.03 -0.04 7.74 7.56 1i2vA4 CYS 40 H -0.30 0.74 0.18 -0.55 8.50 8.56 1i2vA4 CYS 40 HA -0.05 0.04 0.92 -0.75 4.58 4.74 1i2vA4 CYS 40 HB2 -0.15 0.20 -0.16 -0.04 2.97 2.82 1i2vA4 CYS 40 HB3 -0.18 -0.04 -0.11 -0.04 2.97 2.60 1i2vA4 TRP 41 H -0.16 0.72 0.33 -0.55 7.97 8.30 1i2vA4 TRP 41 HA -0.15 0.06 0.75 -0.75 4.62 4.54 1i2vA4 TRP 41 HB2 -0.33 0.04 -0.12 -0.04 3.23 2.78 1i2vA4 TRP 41 HB3 -0.08 0.04 -0.12 -0.04 3.23 3.03 1i2vA4 TRP 41 HD1 -0.09 -0.01 -0.10 -0.04 7.22 6.97 1i2vA4 TRP 41 HE1 -0.01 -0.06 -0.08 -0.04 10.20 10.01 1i2vA4 TRP 41 HE3 -0.05 0.00 -0.21 -0.04 7.59 7.29 1i2vA4 TRP 41 HZ2 -0.01 -0.02 -0.05 -0.04 7.44 7.32 1i2vA4 TRP 41 HZ3 -0.02 0.07 -0.04 -0.04 7.13 7.09 1i2vA4 TRP 41 HH2 -0.01 0.00 -0.03 -0.04 7.19 7.11 1i2vA4 CYS 42 H 0.05 0.40 -0.02 -0.55 8.50 8.38 1i2vA4 CYS 42 HA 0.03 0.03 0.75 -0.75 4.58 4.64 1i2vA4 CYS 42 HB2 -0.26 -0.06 0.20 -0.04 2.97 2.80 1i2vA4 CYS 42 HB3 -0.01 -0.02 0.05 -0.04 2.97 2.95 1i2vA4 GLU 43 H 0.11 0.33 -0.09 -0.55 8.60 8.40 1i2vA4 GLU 43 HA 0.15 0.17 0.70 -0.75 4.29 4.55 1i2vA4 GLU 43 HB2 0.14 0.32 0.02 -0.04 2.09 2.53 1i2vA4 GLU 43 HB3 0.06 -0.02 0.14 -0.04 1.99 2.13 1i2vA4 GLU 43 HG2 -0.04 -0.02 -0.02 -0.04 2.34 2.22 1i2vA4 GLU 43 HG3 0.03 -0.00 -0.15 -0.04 2.34 2.18 1i2vA4 THR 44 H 0.01 0.24 -0.62 -0.55 8.28 7.37 1i2vA4 THR 44 HA 0.01 0.18 0.44 -0.75 4.39 4.26 1i2vA4 THR 44 HB -0.15 -0.03 -0.05 -0.04 4.32 4.05 1i2vA4 THR 44 HG23 -0.13 0.01 -0.03 -0.04 1.22 1.03