============================================================================= 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 21.069 4.687 -11.706 -99.200 -91.000 TRP6 9 1.020 18.800 4.284 -11.257 -99.200 -91.000 TYR 14 0.840 19.496 -0.715 -11.299 -99.200 -91.000 TYR 27 0.840 2.078 -4.431 -7.860 -99.200 -91.000 HIS 31 0.900 6.322 5.936 -5.241 -99.200 -91.000 PHE 35 1.000 12.064 12.143 5.916 -99.200 -91.000 TRP 41 1.040 9.053 1.476 -1.337 -99.200 -91.000 TRP6 41 1.020 8.465 -0.248 0.134 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i2vA6 ASP 1 HA 0.01 -0.20 0.11 -0.75 4.63 3.79 1i2vA6 ASP 1 HB2 0.21 0.01 -0.12 -0.04 2.71 2.77 1i2vA6 ASP 1 HB3 0.07 0.03 0.04 -0.04 2.70 2.79 1i2vA6 LYS 2 H -0.07 0.01 -0.05 -0.55 8.42 7.76 1i2vA6 LYS 2 HA 0.00 0.18 0.86 -0.75 4.32 4.61 1i2vA6 LYS 2 HB2 -0.68 -0.14 0.12 -0.04 1.87 1.13 1i2vA6 LYS 2 HB3 -1.00 0.10 0.10 -0.04 1.79 0.95 1i2vA6 LYS 2 HG2 -0.16 -0.01 -0.05 -0.04 1.46 1.20 1i2vA6 LYS 2 HG3 -0.45 0.02 0.01 -0.04 1.46 1.00 1i2vA6 LYS 2 HD2 0.12 0.10 0.02 -0.04 1.69 1.89 1i2vA6 LYS 2 HD3 0.02 -0.02 0.11 -0.04 1.68 1.75 1i2vA6 LYS 2 HE2 0.06 -0.02 0.00 -0.04 2.99 2.99 1i2vA6 LYS 2 HE3 0.18 0.01 0.01 -0.04 2.99 3.15 1i2vA6 LEU 3 H 0.14 0.23 0.17 -0.55 8.37 8.36 1i2vA6 LEU 3 HA -0.26 0.02 0.51 -0.75 4.35 3.87 1i2vA6 LEU 3 HB2 -0.47 0.04 0.14 -0.04 1.64 1.31 1i2vA6 LEU 3 HB3 -0.21 0.02 0.03 -0.04 1.64 1.43 1i2vA6 LEU 3 HG -1.22 0.19 0.26 -0.04 1.64 0.82 1i2vA6 LEU 3 HD13 -1.08 -0.00 0.01 -0.04 0.93 -0.18 1i2vA6 LEU 3 HD23 -0.31 0.00 -0.20 -0.04 0.89 0.34 1i2vA6 ILE 4 H -0.36 0.21 0.22 -0.55 8.25 7.77 1i2vA6 ILE 4 HA -0.02 0.22 0.72 -0.75 4.18 4.35 1i2vA6 ILE 4 HB -0.01 0.02 -0.19 -0.04 1.89 1.67 1i2vA6 ILE 4 HG12 -0.15 0.04 -0.33 -0.04 1.49 1.01 1i2vA6 ILE 4 HG13 -0.11 0.00 -0.20 -0.04 1.21 0.87 1i2vA6 ILE 4 HG23 0.12 0.03 -0.38 -0.04 0.93 0.66 1i2vA6 ILE 4 HD13 -0.01 -0.02 -0.25 -0.04 0.88 0.56 1i2vA6 GLY 5 H -0.28 0.17 0.24 -0.55 8.43 8.00 1i2vA6 GLY 5 HA2 -0.16 0.06 0.40 -0.51 4.01 3.81 1i2vA6 GLY 5 HA3 -0.13 0.18 0.47 -0.51 4.01 4.03 1i2vA6 SER 6 H -0.08 0.69 0.23 -0.55 8.46 8.75 1i2vA6 SER 6 HA -0.07 0.17 0.84 -0.75 4.49 4.68 1i2vA6 SER 6 HB2 0.06 -0.07 -0.10 -0.04 3.95 3.80 1i2vA6 SER 6 HB3 0.03 0.07 0.15 -0.04 3.93 4.14 1i2vA6 CYS 7 H 0.08 0.51 -0.34 -0.55 8.50 8.19 1i2vA6 CYS 7 HA 0.22 0.06 0.62 -0.75 4.58 4.72 1i2vA6 CYS 7 HB2 0.08 0.03 -0.45 -0.04 2.97 2.58 1i2vA6 CYS 7 HB3 0.11 -0.04 -0.22 -0.04 2.97 2.78 1i2vA6 VAL 8 H 0.28 0.17 -0.16 -0.55 8.24 7.98 1i2vA6 VAL 8 HA 0.31 0.18 0.86 -0.75 4.13 4.72 1i2vA6 VAL 8 HB 0.14 -0.04 -0.02 -0.04 2.12 2.16 1i2vA6 VAL 8 HG13 0.10 0.03 -0.28 -0.04 0.97 0.78 1i2vA6 VAL 8 HG23 0.10 0.01 -0.08 -0.04 0.95 0.95 1i2vA6 TRP 9 H 0.53 0.23 0.02 -0.55 7.97 8.20 1i2vA6 TRP 9 HA -0.12 0.06 0.48 -0.75 4.62 4.29 1i2vA6 TRP 9 HB2 0.02 0.01 0.17 -0.04 3.23 3.38 1i2vA6 TRP 9 HB3 -0.04 0.06 0.21 -0.04 3.23 3.42 1i2vA6 TRP 9 HD1 0.01 0.03 0.03 -0.04 7.22 7.24 1i2vA6 TRP 9 HE1 0.07 0.03 0.00 -0.04 10.20 10.26 1i2vA6 TRP 9 HE3 0.19 -0.19 -0.46 -0.04 7.59 7.09 1i2vA6 TRP 9 HZ2 0.08 0.08 0.02 -0.04 7.44 7.58 1i2vA6 TRP 9 HZ3 0.09 -0.09 -0.19 -0.04 7.13 6.90 1i2vA6 TRP 9 HH2 0.02 -0.01 -0.04 -0.04 7.19 7.12 1i2vA6 GLY 10 H -0.16 0.55 0.05 -0.55 8.43 8.33 1i2vA6 GLY 10 HA2 -0.17 0.02 0.29 -0.51 4.01 3.64 1i2vA6 GLY 10 HA3 -0.03 0.17 0.73 -0.51 4.01 4.37 1i2vA6 ALA 11 H -0.13 0.21 0.24 -0.55 8.40 8.18 1i2vA6 ALA 11 HA -0.01 0.14 0.57 -0.75 4.34 4.29 1i2vA6 ALA 11 HB3 0.05 0.01 0.00 -0.04 1.41 1.43 1i2vA6 VAL 12 H 0.01 0.14 0.16 -0.55 8.24 8.00 1i2vA6 VAL 12 HA 0.00 0.14 0.60 -0.75 4.13 4.11 1i2vA6 VAL 12 HB -0.00 0.05 0.02 -0.04 2.12 2.15 1i2vA6 VAL 12 HG13 -0.01 0.01 0.10 -0.04 0.97 1.03 1i2vA6 VAL 12 HG23 -0.00 0.02 0.06 -0.04 0.95 0.98 1i2vA6 ASN 13 H 0.00 0.18 0.19 -0.55 8.53 8.35 1i2vA6 ASN 13 HA -0.02 0.11 0.36 -0.75 4.76 4.46 1i2vA6 ASN 13 HB2 -0.05 -0.13 0.22 -0.04 2.88 2.88 1i2vA6 ASN 13 HB3 -0.04 0.09 0.16 -0.04 2.79 2.95 1i2vA6 ASN 13 HD21 -0.03 0.02 -0.17 -0.04 7.03 6.80 1i2vA6 ASN 13 HD22 -0.02 0.01 -0.14 -0.04 7.74 7.55 1i2vA6 TYR 14 H 0.09 -0.03 -0.72 -0.55 8.29 7.08 1i2vA6 TYR 14 HA -0.08 -0.08 0.25 -0.75 4.56 3.90 1i2vA6 TYR 14 HB2 -0.11 0.24 0.08 -0.04 3.06 3.23 1i2vA6 TYR 14 HB3 -0.12 -0.02 0.03 -0.04 2.98 2.83 1i2vA6 TYR 14 HD2 -0.18 0.05 -0.09 -0.04 7.15 6.89 1i2vA6 TYR 14 HE2 -0.86 -0.01 -0.19 -0.04 6.85 5.75 1i2vA6 THR 15 H -0.42 0.06 0.06 -0.55 8.28 7.43 1i2vA6 THR 15 HA -0.29 0.24 0.68 -0.75 4.39 4.26 1i2vA6 THR 15 HB -0.16 0.02 0.24 -0.04 4.32 4.38 1i2vA6 THR 15 HG23 -0.10 -0.05 -0.26 -0.04 1.22 0.77 1i2vA6 SER 16 H -0.60 0.11 0.01 -0.55 8.46 7.43 1i2vA6 SER 16 HA -0.71 0.02 0.31 -0.75 4.49 3.36 1i2vA6 SER 16 HB2 -0.79 0.06 -0.26 -0.04 3.95 2.92 1i2vA6 SER 16 HB3 -0.27 0.06 0.11 -0.04 3.93 3.79 1i2vA6 ASP 17 H -0.20 0.33 -1.06 -0.55 8.40 6.91 1i2vA6 ASP 17 HA 0.03 0.19 0.66 -0.75 4.63 4.75 1i2vA6 ASP 17 HB2 -0.01 -0.06 0.07 -0.04 2.71 2.67 1i2vA6 ASP 17 HB3 -0.02 0.15 -0.14 -0.04 2.70 2.65 1i2vA6 CYS 18 H 0.04 0.24 -0.16 -0.55 8.50 8.07 1i2vA6 CYS 18 HA -0.02 0.09 0.26 -0.75 4.58 4.16 1i2vA6 CYS 18 HB2 0.06 0.02 -0.01 -0.04 2.97 3.00 1i2vA6 CYS 18 HB3 0.06 0.01 -0.08 -0.04 2.97 2.92 1i2vA6 ASN 19 H 0.05 0.19 -0.16 -0.55 8.53 8.07 1i2vA6 ASN 19 HA 0.06 -0.12 0.31 -0.75 4.76 4.26 1i2vA6 ASN 19 HB2 0.05 0.06 0.06 -0.04 2.88 3.01 1i2vA6 ASN 19 HB3 0.03 0.04 -0.10 -0.04 2.79 2.72 1i2vA6 ASN 19 HD21 0.04 0.03 0.07 -0.04 7.03 7.13 1i2vA6 ASN 19 HD22 0.05 0.07 0.06 -0.04 7.74 7.88 1i2vA6 GLY 20 H 0.01 -0.01 -1.07 -0.55 8.43 6.82 1i2vA6 GLY 20 HA2 -0.00 0.06 0.46 -0.51 4.01 4.03 1i2vA6 GLY 20 HA3 -0.02 0.05 0.29 -0.51 4.01 3.83 1i2vA6 GLU 21 H -0.03 0.69 0.19 -0.55 8.60 8.90 1i2vA6 GLU 21 HA -0.04 0.06 0.36 -0.75 4.29 3.91 1i2vA6 GLU 21 HB2 -0.07 -0.03 0.04 -0.04 2.09 1.98 1i2vA6 GLU 21 HB3 -0.03 -0.01 0.07 -0.04 1.99 1.97 1i2vA6 GLU 21 HG2 -0.07 -0.15 -0.26 -0.04 2.34 1.81 1i2vA6 GLU 21 HG3 -0.04 0.07 -0.05 -0.04 2.34 2.28 1i2vA6 CYS 22 H 0.03 0.63 -0.43 -0.55 8.50 8.18 1i2vA6 CYS 22 HA 0.21 0.10 0.42 -0.75 4.58 4.55 1i2vA6 CYS 22 HB2 0.09 -0.06 -0.11 -0.04 2.97 2.84 1i2vA6 CYS 22 HB3 0.16 0.15 -0.35 -0.04 2.97 2.88 1i2vA6 LEU 23 H 0.02 0.51 -0.13 -0.55 8.37 8.23 1i2vA6 LEU 23 HA 0.00 0.16 0.43 -0.75 4.35 4.18 1i2vA6 LEU 23 HB2 0.00 0.08 0.32 -0.04 1.64 2.00 1i2vA6 LEU 23 HB3 -0.01 -0.06 -0.00 -0.04 1.64 1.53 1i2vA6 LEU 23 HG 0.03 0.03 0.07 -0.04 1.64 1.74 1i2vA6 LEU 23 HD13 0.01 -0.05 -0.06 -0.04 0.93 0.80 1i2vA6 LEU 23 HD23 0.02 0.01 0.02 -0.04 0.89 0.90 1i2vA6 LEU 24 H -0.04 0.55 -0.38 -0.55 8.37 7.96 1i2vA6 LEU 24 HA -0.06 0.01 0.42 -0.75 4.35 3.97 1i2vA6 LEU 24 HB2 -0.05 0.06 0.15 -0.04 1.64 1.77 1i2vA6 LEU 24 HB3 -0.07 0.04 -0.04 -0.04 1.64 1.53 1i2vA6 LEU 24 HG -0.04 -0.02 -0.00 -0.04 1.64 1.53 1i2vA6 LEU 24 HD13 -0.05 -0.03 -0.04 -0.04 0.93 0.77 1i2vA6 LEU 24 HD23 -0.05 -0.01 0.05 -0.04 0.89 0.84 1i2vA6 ARG 25 H -0.15 0.25 -0.48 -0.55 8.46 7.53 1i2vA6 ARG 25 HA -0.27 0.12 0.72 -0.75 4.34 4.15 1i2vA6 ARG 25 HB2 -0.47 0.09 0.18 -0.04 1.90 1.66 1i2vA6 ARG 25 HB3 -1.61 -0.07 0.13 -0.04 1.80 0.21 1i2vA6 ARG 25 HG2 -0.14 -0.05 0.06 -0.04 1.67 1.50 1i2vA6 ARG 25 HG3 -0.15 -0.00 -0.02 -0.04 1.67 1.46 1i2vA6 ARG 25 HD2 0.16 0.01 0.07 -0.04 3.22 3.41 1i2vA6 ARG 25 HD3 0.04 -0.03 0.06 -0.04 3.22 3.25 1i2vA6 GLY 26 H -0.17 0.30 -0.59 -0.55 8.43 7.43 1i2vA6 GLY 26 HA2 -0.07 0.04 0.32 -0.51 4.01 3.80 1i2vA6 GLY 26 HA3 -0.12 0.03 0.52 -0.51 4.01 3.93 1i2vA6 TYR 27 H -0.18 0.49 -0.16 -0.55 8.29 7.89 1i2vA6 TYR 27 HA 0.02 0.08 0.49 -0.75 4.56 4.40 1i2vA6 TYR 27 HB2 0.02 -0.03 -0.04 -0.04 3.06 2.98 1i2vA6 TYR 27 HB3 0.04 -0.17 0.04 -0.04 2.98 2.85 1i2vA6 TYR 27 HD2 0.02 -0.02 -0.07 -0.04 7.15 7.04 1i2vA6 TYR 27 HE2 0.01 0.06 -0.01 -0.04 6.85 6.87 1i2vA6 LYS 28 H 0.17 0.03 0.02 -0.55 8.42 8.09 1i2vA6 LYS 28 HA 0.08 0.16 0.57 -0.75 4.32 4.38 1i2vA6 LYS 28 HB2 0.07 0.09 -0.01 -0.04 1.87 1.97 1i2vA6 LYS 28 HB3 0.05 -0.01 0.09 -0.04 1.79 1.88 1i2vA6 LYS 28 HG2 0.05 0.01 0.00 -0.04 1.46 1.49 1i2vA6 LYS 28 HG3 0.08 0.05 -0.19 -0.04 1.46 1.35 1i2vA6 LYS 28 HD2 0.08 0.04 0.02 -0.04 1.69 1.79 1i2vA6 LYS 28 HD3 0.08 -0.14 0.01 -0.04 1.68 1.60 1i2vA6 LYS 28 HE2 0.04 0.15 0.11 -0.04 2.99 3.24 1i2vA6 LYS 28 HE3 0.04 -0.04 0.04 -0.04 2.99 2.99 1i2vA6 GLY 29 H 0.06 0.12 0.11 -0.55 8.43 8.17 1i2vA6 GLY 29 HA2 0.07 -0.08 0.39 -0.51 4.01 3.87 1i2vA6 GLY 29 HA3 0.06 0.03 0.38 -0.51 4.01 3.97 1i2vA6 GLY 30 H 0.10 -0.06 0.10 -0.55 8.43 8.02 1i2vA6 GLY 30 HA2 0.22 0.09 0.55 -0.51 4.01 4.35 1i2vA6 GLY 30 HA3 0.12 -0.02 0.29 -0.51 4.01 3.88 1i2vA6 HIS 31 H 0.01 0.76 0.32 -0.55 8.41 8.95 1i2vA6 HIS 31 HA 0.07 -0.01 0.51 -0.75 4.63 4.45 1i2vA6 HIS 31 HB2 0.06 -0.03 0.10 -0.04 3.26 3.35 1i2vA6 HIS 31 HB3 0.06 0.14 -0.29 -0.04 3.20 3.06 1i2vA6 HIS 31 HD2 0.07 0.28 -0.28 -0.04 6.97 7.00 1i2vA6 HIS 31 HE1 0.07 0.19 -0.30 -0.04 7.75 7.67 1i2vA6 CYS 32 H 0.15 0.16 0.17 -0.55 8.50 8.43 1i2vA6 CYS 32 HA 0.05 0.10 0.94 -0.75 4.58 4.91 1i2vA6 CYS 32 HB2 0.08 0.03 0.13 -0.04 2.97 3.17 1i2vA6 CYS 32 HB3 0.09 0.04 0.13 -0.04 2.97 3.19 1i2vA6 GLY 33 H 0.23 0.55 0.30 -0.55 8.43 8.97 1i2vA6 GLY 33 HA2 0.15 0.02 0.27 -0.51 4.01 3.93 1i2vA6 GLY 33 HA3 0.18 0.22 0.02 -0.51 4.01 3.92 1i2vA6 SER 34 H 0.11 0.11 0.09 -0.55 8.46 8.22 1i2vA6 SER 34 HA 0.08 0.22 0.72 -0.75 4.49 4.76 1i2vA6 SER 34 HB2 0.08 0.08 0.09 -0.04 3.95 4.16 1i2vA6 SER 34 HB3 0.09 -0.08 0.17 -0.04 3.93 4.07 1i2vA6 PHE 35 H 0.17 0.13 0.08 -0.55 8.34 8.16 1i2vA6 PHE 35 HA 0.01 0.20 0.66 -0.75 4.62 4.74 1i2vA6 PHE 35 HB2 -0.01 -0.02 0.07 -0.04 3.15 3.15 1i2vA6 PHE 35 HB3 -0.02 0.03 0.08 -0.04 3.06 3.11 1i2vA6 PHE 35 HD2 -0.01 -0.00 0.07 -0.04 7.28 7.30 1i2vA6 PHE 35 HE2 -0.00 0.00 0.03 -0.04 7.38 7.36 1i2vA6 PHE 35 HZ -0.00 0.00 0.02 -0.04 7.32 7.30 1i2vA6 ALA 36 H 0.07 0.01 -0.97 -0.55 8.40 6.97 1i2vA6 ALA 36 HA 0.04 0.12 0.38 -0.75 4.34 4.13 1i2vA6 ALA 36 HB3 0.08 0.03 -0.01 -0.04 1.41 1.47 1i2vA6 ASN 37 H 0.03 0.16 -0.18 -0.55 8.53 8.00 1i2vA6 ASN 37 HA 0.13 0.07 0.43 -0.75 4.76 4.63 1i2vA6 ASN 37 HB2 0.03 0.21 0.10 -0.04 2.88 3.18 1i2vA6 ASN 37 HB3 0.02 0.01 0.07 -0.04 2.79 2.85 1i2vA6 ASN 37 HD21 0.07 0.59 0.06 -0.04 7.03 7.71 1i2vA6 ASN 37 HD22 0.04 -0.09 0.07 -0.04 7.74 7.73 1i2vA6 VAL 38 H 0.08 0.20 0.14 -0.55 8.24 8.11 1i2vA6 VAL 38 HA 0.09 0.01 0.21 -0.75 4.13 3.69 1i2vA6 VAL 38 HB 0.07 -0.07 0.11 -0.04 2.12 2.18 1i2vA6 VAL 38 HG13 0.05 -0.01 -0.33 -0.04 0.97 0.64 1i2vA6 VAL 38 HG23 0.08 0.06 -0.03 -0.04 0.95 1.03 1i2vA6 ASN 39 H 0.14 0.11 -0.59 -0.55 8.53 7.65 1i2vA6 ASN 39 HA -0.03 -0.13 0.74 -0.75 4.76 4.58 1i2vA6 ASN 39 HB2 0.27 0.13 -0.08 -0.04 2.88 3.16 1i2vA6 ASN 39 HB3 -0.34 0.11 0.00 -0.04 2.79 2.52 1i2vA6 ASN 39 HD21 0.14 0.06 -0.15 -0.04 7.03 7.04 1i2vA6 ASN 39 HD22 0.04 -0.04 -0.06 -0.04 7.74 7.64 1i2vA6 CYS 40 H -0.27 0.63 0.17 -0.55 8.50 8.49 1i2vA6 CYS 40 HA -0.00 0.13 1.04 -0.75 4.58 4.99 1i2vA6 CYS 40 HB2 -0.08 0.06 -0.25 -0.04 2.97 2.66 1i2vA6 CYS 40 HB3 -0.11 -0.01 -0.14 -0.04 2.97 2.66 1i2vA6 TRP 41 H -0.09 0.80 0.38 -0.55 7.97 8.51 1i2vA6 TRP 41 HA -0.08 0.03 0.66 -0.75 4.62 4.48 1i2vA6 TRP 41 HB2 -0.22 0.02 -0.14 -0.04 3.23 2.85 1i2vA6 TRP 41 HB3 -0.06 0.03 -0.15 -0.04 3.23 3.01 1i2vA6 TRP 41 HD1 -0.12 -0.07 -0.31 -0.04 7.22 6.67 1i2vA6 TRP 41 HE1 -0.01 0.09 -0.16 -0.04 10.20 10.07 1i2vA6 TRP 41 HE3 -0.03 -0.01 -0.22 -0.04 7.59 7.29 1i2vA6 TRP 41 HZ2 0.01 0.01 -0.04 -0.04 7.44 7.38 1i2vA6 TRP 41 HZ3 -0.01 0.06 0.02 -0.04 7.13 7.15 1i2vA6 TRP 41 HH2 0.00 -0.00 -0.01 -0.04 7.19 7.14 1i2vA6 CYS 42 H 0.14 0.37 -0.12 -0.55 8.50 8.34 1i2vA6 CYS 42 HA 0.13 0.07 0.74 -0.75 4.58 4.77 1i2vA6 CYS 42 HB2 -0.25 -0.05 0.19 -0.04 2.97 2.82 1i2vA6 CYS 42 HB3 -0.03 -0.12 0.11 -0.04 2.97 2.89 1i2vA6 GLU 43 H 0.08 0.25 -0.08 -0.55 8.60 8.30 1i2vA6 GLU 43 HA 0.06 0.11 0.65 -0.75 4.29 4.36 1i2vA6 GLU 43 HB2 0.01 0.01 0.06 -0.04 2.09 2.13 1i2vA6 GLU 43 HB3 0.09 0.06 -0.17 -0.04 1.99 1.93 1i2vA6 GLU 43 HG2 0.13 -0.07 -0.15 -0.04 2.34 2.21 1i2vA6 GLU 43 HG3 0.05 -0.04 0.01 -0.04 2.34 2.31 1i2vA6 THR 44 H -0.02 0.11 -0.10 -0.55 8.28 7.72 1i2vA6 THR 44 HA 0.02 0.15 0.42 -0.75 4.39 4.23 1i2vA6 THR 44 HB -0.01 0.08 0.05 -0.04 4.32 4.40 1i2vA6 THR 44 HG23 -0.17 -0.03 -0.02 -0.04 1.22 0.96