============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. TYR 5 0.840 9.897 -2.727 -6.342 -99.200 -91.000 TYR 14 0.840 10.335 -14.217 -8.044 -99.200 -91.000 PHE 18 1.000 25.186 -11.510 -2.724 -99.200 -91.000 TYR 21 0.840 17.808 -14.237 -7.244 -99.200 -91.000 HIS 23 0.900 21.663 -7.869 -15.648 -99.200 -91.000 TRP 38 1.040 20.279 -4.726 -0.308 -99.200 -91.000 TRP6 38 1.020 22.130 -3.676 -1.323 -99.200 -91.000 TRP 39 1.040 17.558 0.335 2.430 -99.200 -91.000 TRP6 39 1.020 17.666 -1.261 4.166 -99.200 -91.000 TYR 42 0.840 6.083 -4.430 -2.032 -99.200 -91.000 TRP 47 1.040 12.600 -1.264 -10.084 -99.200 -91.000 TRP6 47 1.020 13.752 -0.652 -12.065 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2a7tA1 GLY 1 HA2 -0.03 -0.09 0.16 -0.51 4.01 3.54 2a7tA1 GLY 1 HA3 -0.04 -0.06 0.10 -0.51 4.01 3.49 2a7tA1 GLU 2 H -0.08 0.69 0.11 -0.55 8.60 8.77 2a7tA1 GLU 2 HA -0.05 0.13 0.93 -0.75 4.29 4.55 2a7tA1 GLU 2 HB2 -0.07 -0.01 0.03 -0.04 2.09 2.00 2a7tA1 GLU 2 HB3 -0.05 -0.03 -0.04 -0.04 1.99 1.83 2a7tA1 GLU 2 HG2 -0.06 -0.09 -0.09 -0.04 2.34 2.06 2a7tA1 GLU 2 HG3 -0.10 0.28 -0.05 -0.04 2.34 2.44 2a7tA1 ASP 3 H -0.09 0.21 0.21 -0.55 8.40 8.19 2a7tA1 ASP 3 HA -0.43 0.18 0.98 -0.75 4.63 4.60 2a7tA1 ASP 3 HB2 0.01 -0.01 0.10 -0.04 2.71 2.77 2a7tA1 ASP 3 HB3 -0.30 0.08 0.16 -0.04 2.70 2.60 2a7tA1 GLY 4 H -1.01 0.52 0.33 -0.55 8.43 7.73 2a7tA1 GLY 4 HA2 -0.36 0.02 0.34 -0.51 4.01 3.50 2a7tA1 GLY 4 HA3 -0.23 0.14 0.50 -0.51 4.01 3.92 2a7tA1 TYR 5 H 0.04 0.18 0.15 -0.55 8.29 8.11 2a7tA1 TYR 5 HA -0.08 0.22 1.06 -0.75 4.56 5.01 2a7tA1 TYR 5 HB2 -0.01 -0.12 0.20 -0.04 3.06 3.09 2a7tA1 TYR 5 HB3 0.04 0.10 0.06 -0.04 2.98 3.14 2a7tA1 TYR 5 HD2 0.20 0.11 -0.14 -0.04 7.15 7.28 2a7tA1 TYR 5 HE2 0.26 0.02 -0.06 -0.04 6.85 7.02 2a7tA1 ILE 6 H -0.08 0.11 0.14 -0.55 8.25 7.87 2a7tA1 ILE 6 HA -0.06 0.24 0.41 -0.75 4.18 4.02 2a7tA1 ILE 6 HB -0.16 -0.04 0.05 -0.04 1.89 1.70 2a7tA1 ILE 6 HG12 -0.03 0.09 -0.18 -0.04 1.49 1.33 2a7tA1 ILE 6 HG13 -0.08 0.17 0.05 -0.04 1.21 1.30 2a7tA1 ILE 6 HG23 -0.14 -0.03 -0.06 -0.04 0.93 0.67 2a7tA1 ILE 6 HD13 -0.25 -0.03 -0.08 -0.04 0.88 0.48 2a7tA1 ALA 7 H 0.03 0.67 0.12 -0.55 8.40 8.68 2a7tA1 ALA 7 HA 0.12 0.30 0.72 -0.75 4.34 4.73 2a7tA1 ALA 7 HB3 -0.02 -0.08 -0.33 -0.04 1.41 0.93 2a7tA1 ASP 8 H -0.02 0.11 0.20 -0.55 8.40 8.14 2a7tA1 ASP 8 HA 0.09 0.24 0.77 -0.75 4.63 4.98 2a7tA1 ASP 8 HB2 0.01 -0.03 0.13 -0.04 2.71 2.78 2a7tA1 ASP 8 HB3 -0.05 0.10 0.03 -0.04 2.70 2.74 2a7tA1 GLY 9 H 0.01 0.18 0.13 -0.55 8.43 8.21 2a7tA1 GLY 9 HA2 -0.00 0.12 0.33 -0.51 4.01 3.95 2a7tA1 GLY 9 HA3 -0.00 0.05 0.35 -0.51 4.01 3.90 2a7tA1 ASP 10 H -0.02 -0.04 -0.79 -0.55 8.40 7.00 2a7tA1 ASP 10 HA -0.02 0.28 0.98 -0.75 4.63 5.12 2a7tA1 ASP 10 HB2 -0.03 0.01 0.01 -0.04 2.71 2.65 2a7tA1 ASP 10 HB3 -0.02 -0.06 0.18 -0.04 2.70 2.75 2a7tA1 ASN 11 H -0.03 0.37 -0.15 -0.55 8.53 8.18 2a7tA1 ASN 11 HA -0.05 0.03 0.23 -0.75 4.76 4.21 2a7tA1 ASN 11 HB2 -0.02 -0.06 -0.24 -0.04 2.88 2.51 2a7tA1 ASN 11 HB3 -0.03 0.24 0.27 -0.04 2.79 3.23 2a7tA1 ASN 11 HD21 -0.00 0.09 -0.45 -0.04 7.03 6.62 2a7tA1 ASN 11 HD22 -0.01 0.09 -0.18 -0.04 7.74 7.60 2a7tA1 CYS 12 H -0.07 0.00 -0.02 -0.55 8.50 7.86 2a7tA1 CYS 12 HA -0.11 0.19 0.95 -0.75 4.58 4.85 2a7tA1 CYS 12 HB2 -0.14 -0.11 0.02 -0.04 2.97 2.70 2a7tA1 CYS 12 HB3 -0.12 0.08 0.02 -0.04 2.97 2.91 2a7tA1 THR 13 H -0.14 0.11 0.06 -0.55 8.28 7.76 2a7tA1 THR 13 HA 0.03 0.34 0.51 -0.75 4.39 4.52 2a7tA1 THR 13 HB 0.04 -0.05 0.06 -0.04 4.32 4.33 2a7tA1 THR 13 HG23 -0.35 0.01 -0.06 -0.04 1.22 0.78 2a7tA1 TYR 14 H 0.25 0.18 0.17 -0.55 8.29 8.34 2a7tA1 TYR 14 HA 0.06 0.17 0.88 -0.75 4.56 4.91 2a7tA1 TYR 14 HB2 0.01 -0.08 0.11 -0.04 3.06 3.07 2a7tA1 TYR 14 HB3 0.10 0.06 -0.02 -0.04 2.98 3.08 2a7tA1 TYR 14 HD2 0.04 0.07 -0.12 -0.04 7.15 7.10 2a7tA1 TYR 14 HE2 0.00 0.02 -0.29 -0.04 6.85 6.54 2a7tA1 ILE 15 H 0.14 0.13 0.11 -0.55 8.25 8.08 2a7tA1 ILE 15 HA 0.12 0.28 0.54 -0.75 4.18 4.37 2a7tA1 ILE 15 HB 0.09 -0.05 0.10 -0.04 1.89 1.99 2a7tA1 ILE 15 HG12 0.05 -0.01 -0.04 -0.04 1.49 1.45 2a7tA1 ILE 15 HG13 0.05 -0.01 0.02 -0.04 1.21 1.23 2a7tA1 ILE 15 HG23 0.07 -0.01 -0.09 -0.04 0.93 0.86 2a7tA1 ILE 15 HD13 0.06 0.04 -0.00 -0.04 0.88 0.94 2a7tA1 CYS 16 H 0.11 0.65 0.34 -0.55 8.50 9.05 2a7tA1 CYS 16 HA 0.18 0.04 0.54 -0.75 4.58 4.58 2a7tA1 CYS 16 HB2 0.25 -0.14 -0.02 -0.04 2.97 3.02 2a7tA1 CYS 16 HB3 0.36 0.15 -0.30 -0.04 2.97 3.14 2a7tA1 THR 17 H 0.16 -0.13 0.21 -0.55 8.28 7.97 2a7tA1 THR 17 HA 0.21 0.27 0.89 -0.75 4.39 5.00 2a7tA1 THR 17 HB -0.38 -0.06 0.06 -0.04 4.32 3.91 2a7tA1 THR 17 HG23 -0.40 0.01 0.00 -0.04 1.22 0.79 2a7tA1 PHE 18 H 0.28 -0.06 0.22 -0.55 8.34 8.23 2a7tA1 PHE 18 HA 0.13 0.29 0.98 -0.75 4.62 5.26 2a7tA1 PHE 18 HB2 0.10 -0.08 0.13 -0.04 3.15 3.26 2a7tA1 PHE 18 HB3 0.08 -0.02 0.12 -0.04 3.06 3.20 2a7tA1 PHE 18 HD2 0.07 -0.03 0.06 -0.04 7.28 7.33 2a7tA1 PHE 18 HE2 0.04 0.05 -0.01 -0.04 7.38 7.42 2a7tA1 PHE 18 HZ 0.04 0.05 -0.02 -0.04 7.32 7.35 2a7tA1 ASN 19 H 0.12 0.28 0.21 -0.55 8.53 8.59 2a7tA1 ASN 19 HA -0.01 -0.06 0.47 -0.75 4.76 4.40 2a7tA1 ASN 19 HB2 0.03 0.03 0.16 -0.04 2.88 3.06 2a7tA1 ASN 19 HB3 -0.00 0.14 0.13 -0.04 2.79 3.02 2a7tA1 ASN 19 HD21 -0.13 0.08 0.07 -0.04 7.03 7.01 2a7tA1 ASN 19 HD22 -0.02 0.02 0.08 -0.04 7.74 7.78 2a7tA1 ASN 20 H 0.17 0.06 -0.17 -0.55 8.53 8.04 2a7tA1 ASN 20 HA 0.10 0.16 0.44 -0.75 4.76 4.70 2a7tA1 ASN 20 HB2 0.08 0.01 0.10 -0.04 2.88 3.03 2a7tA1 ASN 20 HB3 0.10 -0.03 0.04 -0.04 2.79 2.86 2a7tA1 ASN 20 HD21 0.02 0.05 -0.02 -0.04 7.03 7.05 2a7tA1 ASN 20 HD22 0.01 -0.02 -0.01 -0.04 7.74 7.68 2a7tA1 TYR 21 H 0.28 0.08 -0.18 -0.55 8.29 7.91 2a7tA1 TYR 21 HA 0.04 0.10 0.38 -0.75 4.56 4.32 2a7tA1 TYR 21 HB2 0.08 0.00 0.10 -0.04 3.06 3.21 2a7tA1 TYR 21 HB3 0.12 0.03 0.15 -0.04 2.98 3.24 2a7tA1 TYR 21 HD2 0.05 -0.06 0.01 -0.04 7.15 7.12 2a7tA1 TYR 21 HE2 0.07 0.24 0.00 -0.04 6.85 7.12 2a7tA1 CYS 22 H 0.09 0.21 -0.24 -0.55 8.50 8.01 2a7tA1 CYS 22 HA -0.35 0.07 0.28 -0.75 4.58 3.83 2a7tA1 CYS 22 HB2 0.01 0.02 -0.23 -0.04 2.97 2.73 2a7tA1 CYS 22 HB3 -0.03 0.03 -0.25 -0.04 2.97 2.67 2a7tA1 HIS 23 H 0.11 0.48 -0.30 -0.55 8.41 8.15 2a7tA1 HIS 23 HA -0.04 -0.09 0.37 -0.75 4.63 4.12 2a7tA1 HIS 23 HB2 0.00 0.17 0.23 -0.04 3.26 3.62 2a7tA1 HIS 23 HB3 -0.00 0.08 0.21 -0.04 3.20 3.44 2a7tA1 HIS 23 HD2 -0.01 -0.01 -0.09 -0.04 6.97 6.82 2a7tA1 HIS 23 HE1 -0.00 0.11 0.13 -0.04 7.75 7.94 2a7tA1 ALA 24 H 0.02 0.53 -0.16 -0.55 8.40 8.25 2a7tA1 ALA 24 HA -0.13 0.05 0.42 -0.75 4.34 3.93 2a7tA1 ALA 24 HB3 0.00 0.01 0.08 -0.04 1.41 1.46 2a7tA1 LEU 25 H -0.23 0.58 -0.07 -0.55 8.37 8.10 2a7tA1 LEU 25 HA -0.21 0.01 0.35 -0.75 4.35 3.75 2a7tA1 LEU 25 HB2 -0.56 -0.01 0.06 -0.04 1.64 1.09 2a7tA1 LEU 25 HB3 -0.40 0.03 0.12 -0.04 1.64 1.35 2a7tA1 LEU 25 HG -0.41 0.04 -0.27 -0.04 1.64 0.95 2a7tA1 LEU 25 HD13 -0.37 -0.00 -0.02 -0.04 0.93 0.49 2a7tA1 LEU 25 HD23 -0.73 -0.02 -0.09 -0.04 0.89 0.01 2a7tA1 CYS 26 H -0.22 0.76 -0.18 -0.55 8.50 8.31 2a7tA1 CYS 26 HA -0.20 0.03 0.34 -0.75 4.58 3.99 2a7tA1 CYS 26 HB2 -0.18 0.05 -0.14 -0.04 2.97 2.66 2a7tA1 CYS 26 HB3 -0.18 -0.00 -0.17 -0.04 2.97 2.58 2a7tA1 THR 27 H -0.27 0.61 -0.18 -0.55 8.28 7.89 2a7tA1 THR 27 HA -0.16 0.19 0.32 -0.75 4.39 3.98 2a7tA1 THR 27 HB -0.16 -0.05 -0.01 -0.04 4.32 4.07 2a7tA1 THR 27 HG23 -0.43 0.03 -0.09 -0.04 1.22 0.68 2a7tA1 ASP 28 H -0.15 0.79 -0.18 -0.55 8.40 8.32 2a7tA1 ASP 28 HA -0.08 -0.05 0.39 -0.75 4.63 4.14 2a7tA1 ASP 28 HB2 -0.13 0.19 0.20 -0.04 2.71 2.93 2a7tA1 ASP 28 HB3 -0.09 -0.07 -0.03 -0.04 2.70 2.47 2a7tA1 LYS 29 H -0.14 0.34 -0.55 -0.55 8.42 7.51 2a7tA1 LYS 29 HA -0.08 0.10 0.72 -0.75 4.32 4.30 2a7tA1 LYS 29 HB2 -0.14 0.05 0.12 -0.04 1.87 1.86 2a7tA1 LYS 29 HB3 -0.10 -0.06 0.17 -0.04 1.79 1.76 2a7tA1 LYS 29 HG2 -0.14 0.05 -0.05 -0.04 1.46 1.28 2a7tA1 LYS 29 HG3 -0.18 -0.07 -0.03 -0.04 1.46 1.15 2a7tA1 LYS 29 HD2 -0.08 -0.01 -0.01 -0.04 1.69 1.54 2a7tA1 LYS 29 HD3 -0.08 0.02 -0.09 -0.04 1.68 1.50 2a7tA1 LYS 29 HE2 -0.11 -0.02 -0.06 -0.04 2.99 2.76 2a7tA1 LYS 29 HE3 -0.18 -0.02 -0.06 -0.04 2.99 2.70 2a7tA1 LYS 30 H -0.09 0.49 -0.43 -0.55 8.42 7.84 2a7tA1 LYS 30 HA -0.07 0.03 0.35 -0.75 4.32 3.88 2a7tA1 LYS 30 HB2 -0.07 0.17 0.20 -0.04 1.87 2.13 2a7tA1 LYS 30 HB3 -0.06 -0.07 0.22 -0.04 1.79 1.84 2a7tA1 LYS 30 HG2 -0.06 -0.05 -0.45 -0.04 1.46 0.86 2a7tA1 LYS 30 HG3 -0.05 -0.07 -0.08 -0.04 1.46 1.22 2a7tA1 LYS 30 HD2 -0.04 -0.06 0.03 -0.04 1.69 1.59 2a7tA1 LYS 30 HD3 -0.05 0.10 0.05 -0.04 1.68 1.73 2a7tA1 LYS 30 HE2 -0.04 0.09 0.02 -0.04 2.99 3.02 2a7tA1 LYS 30 HE3 -0.03 -0.06 -0.00 -0.04 2.99 2.85 2a7tA1 GLY 31 H -0.12 0.38 -0.19 -0.55 8.43 7.96 2a7tA1 GLY 31 HA2 -0.11 0.33 0.49 -0.51 4.01 4.21 2a7tA1 GLY 31 HA3 -0.14 -0.12 0.12 -0.51 4.01 3.35 2a7tA1 ASP 32 H -0.09 0.67 0.27 -0.55 8.40 8.71 2a7tA1 ASP 32 HA -0.04 0.13 0.67 -0.75 4.63 4.65 2a7tA1 ASP 32 HB2 -0.02 0.03 0.07 -0.04 2.71 2.76 2a7tA1 ASP 32 HB3 0.01 -0.10 -0.04 -0.04 2.70 2.54 2a7tA1 SER 33 H -0.04 0.25 0.22 -0.55 8.46 8.34 2a7tA1 SER 33 HA -0.06 0.16 0.48 -0.75 4.49 4.31 2a7tA1 SER 33 HB2 0.28 -0.06 0.14 -0.04 3.95 4.26 2a7tA1 SER 33 HB3 0.16 0.15 -0.16 -0.04 3.93 4.04 2a7tA1 GLY 34 H 0.34 0.27 0.22 -0.55 8.43 8.71 2a7tA1 GLY 34 HA2 0.17 0.22 0.75 -0.51 4.01 4.64 2a7tA1 GLY 34 HA3 0.02 0.06 0.17 -0.51 4.01 3.74 2a7tA1 ALA 35 H 0.21 0.61 0.32 -0.55 8.40 9.00 2a7tA1 ALA 35 HA 0.01 0.09 0.78 -0.75 4.34 4.46 2a7tA1 ALA 35 HB3 -0.04 0.03 -0.05 -0.04 1.41 1.31 2a7tA1 CYS 36 H -0.19 0.06 0.06 -0.55 8.50 7.89 2a7tA1 CYS 36 HA -0.10 0.16 0.45 -0.75 4.58 4.34 2a7tA1 CYS 36 HB2 -0.11 -0.01 -0.39 -0.04 2.97 2.42 2a7tA1 CYS 36 HB3 -0.56 -0.02 -0.26 -0.04 2.97 2.09 2a7tA1 ASP 37 H -0.08 0.75 0.18 -0.55 8.40 8.70 2a7tA1 ASP 37 HA -0.30 0.08 0.78 -0.75 4.63 4.44 2a7tA1 ASP 37 HB2 0.04 0.01 -0.03 -0.04 2.71 2.70 2a7tA1 ASP 37 HB3 0.19 0.07 0.12 -0.04 2.70 3.05 2a7tA1 TRP 38 H -0.39 0.17 0.06 -0.55 7.97 7.26 2a7tA1 TRP 38 HA -0.42 0.08 0.50 -0.75 4.62 4.02 2a7tA1 TRP 38 HB2 -1.10 -0.01 0.09 -0.04 3.23 2.17 2a7tA1 TRP 38 HB3 -1.73 0.02 0.03 -0.04 3.23 1.51 2a7tA1 TRP 38 HD1 -0.35 0.03 0.03 -0.04 7.22 6.89 2a7tA1 TRP 38 HE1 -0.25 0.02 0.10 -0.04 10.20 10.02 2a7tA1 TRP 38 HE3 -0.22 -0.01 0.04 -0.04 7.59 7.36 2a7tA1 TRP 38 HZ2 -0.21 0.13 0.13 -0.04 7.44 7.45 2a7tA1 TRP 38 HZ3 -0.06 -0.01 0.03 -0.04 7.13 7.06 2a7tA1 TRP 38 HH2 -0.07 -0.05 0.05 -0.04 7.19 7.08 2a7tA1 TRP 39 H -0.05 0.05 -0.20 -0.55 7.97 7.23 2a7tA1 TRP 39 HA 0.08 0.24 1.00 -0.75 4.62 5.18 2a7tA1 TRP 39 HB2 0.07 -0.02 0.16 -0.04 3.23 3.40 2a7tA1 TRP 39 HB3 0.04 0.04 0.02 -0.04 3.23 3.29 2a7tA1 TRP 39 HD1 0.11 0.00 -0.00 -0.04 7.22 7.29 2a7tA1 TRP 39 HE1 0.08 0.00 -0.02 -0.04 10.20 10.21 2a7tA1 TRP 39 HE3 0.06 0.06 0.01 -0.04 7.59 7.68 2a7tA1 TRP 39 HZ2 -0.10 -0.01 -0.02 -0.04 7.44 7.27 2a7tA1 TRP 39 HZ3 0.02 -0.00 -0.00 -0.04 7.13 7.10 2a7tA1 TRP 39 HH2 -0.06 -0.01 -0.01 -0.04 7.19 7.06 2a7tA1 VAL 40 H 0.14 0.43 0.13 -0.55 8.24 8.39 2a7tA1 VAL 40 HA 0.02 0.18 0.75 -0.75 4.13 4.32 2a7tA1 VAL 40 HB -0.05 0.14 0.06 -0.04 2.12 2.23 2a7tA1 VAL 40 HG13 -0.45 -0.02 0.03 -0.04 0.97 0.48 2a7tA1 VAL 40 HG23 0.10 -0.00 -0.23 -0.04 0.95 0.78 2a7tA1 PRO 41 HA -0.18 0.11 0.48 -0.51 4.44 4.34 2a7tA1 PRO 41 HB2 -0.92 0.04 0.03 -0.04 2.28 1.39 2a7tA1 PRO 41 HB3 -0.28 0.04 0.13 -0.04 2.02 1.88 2a7tA1 PRO 41 HG2 -0.18 0.05 0.06 -0.04 2.03 1.92 2a7tA1 PRO 41 HG3 -0.13 0.05 0.04 -0.04 2.03 1.94 2a7tA1 PRO 41 HD2 -0.39 0.11 0.18 -0.04 3.68 3.54 2a7tA1 PRO 41 HD3 -0.10 0.15 0.18 -0.04 3.65 3.85 2a7tA1 TYR 42 H -0.39 0.01 -0.58 -0.55 8.29 6.78 2a7tA1 TYR 42 HA -0.01 0.24 0.85 -0.75 4.56 4.89 2a7tA1 TYR 42 HB2 -0.08 -0.02 -0.15 -0.04 3.06 2.77 2a7tA1 TYR 42 HB3 -0.04 0.01 0.06 -0.04 2.98 2.98 2a7tA1 TYR 42 HD2 -0.20 0.04 -0.10 -0.04 7.15 6.85 2a7tA1 TYR 42 HE2 -0.19 0.03 -0.06 -0.04 6.85 6.59 2a7tA1 GLY 43 H 0.01 0.40 -0.08 -0.55 8.43 8.22 2a7tA1 GLY 43 HA2 0.10 0.06 0.31 -0.51 4.01 3.97 2a7tA1 GLY 43 HA3 0.08 0.16 0.87 -0.51 4.01 4.61 2a7tA1 VAL 44 H 0.06 0.14 0.12 -0.55 8.24 8.01 2a7tA1 VAL 44 HA -0.01 0.39 0.96 -0.75 4.13 4.71 2a7tA1 VAL 44 HB 0.08 -0.05 0.30 -0.04 2.12 2.40 2a7tA1 VAL 44 HG13 0.03 -0.05 -0.23 -0.04 0.97 0.69 2a7tA1 VAL 44 HG23 -0.01 -0.04 0.17 -0.04 0.95 1.02 2a7tA1 VAL 45 H 0.04 0.35 0.09 -0.55 8.24 8.17 2a7tA1 VAL 45 HA 0.11 0.30 1.03 -0.75 4.13 4.82 2a7tA1 VAL 45 HB 0.14 -0.05 0.07 -0.04 2.12 2.24 2a7tA1 VAL 45 HG13 0.09 -0.03 -0.59 -0.04 0.97 0.40 2a7tA1 VAL 45 HG23 0.07 0.01 -0.19 -0.04 0.95 0.80 2a7tA1 CYS 46 H 0.16 0.41 0.23 -0.55 8.50 8.74 2a7tA1 CYS 46 HA 0.09 0.06 0.60 -0.75 4.58 4.58 2a7tA1 CYS 46 HB2 0.02 0.03 0.13 -0.04 2.97 3.11 2a7tA1 CYS 46 HB3 -0.05 0.03 -0.08 -0.04 2.97 2.82 2a7tA1 TRP 47 H 0.22 0.57 0.38 -0.55 7.97 8.59 2a7tA1 TRP 47 HA -0.15 0.18 0.97 -0.75 4.62 4.87 2a7tA1 TRP 47 HB2 -0.08 -0.01 -0.03 -0.04 3.23 3.06 2a7tA1 TRP 47 HB3 -0.10 -0.02 0.15 -0.04 3.23 3.21 2a7tA1 TRP 47 HD1 -1.34 -0.04 -0.12 -0.04 7.22 5.68 2a7tA1 TRP 47 HE1 -0.27 -0.01 -0.09 -0.04 10.20 9.79 2a7tA1 TRP 47 HE3 -0.09 -0.14 -0.32 -0.04 7.59 7.00 2a7tA1 TRP 47 HZ2 -0.09 -0.02 -0.05 -0.04 7.44 7.24 2a7tA1 TRP 47 HZ3 -0.06 -0.05 -0.25 -0.04 7.13 6.73 2a7tA1 TRP 47 HH2 -0.06 -0.03 -0.08 -0.04 7.19 6.99 2a7tA1 CYS 48 H -0.83 0.74 0.44 -0.55 8.50 8.30 2a7tA1 CYS 48 HA -0.27 0.22 1.25 -0.75 4.58 5.02 2a7tA1 CYS 48 HB2 -0.42 0.01 0.07 -0.04 2.97 2.59 2a7tA1 CYS 48 HB3 -0.30 0.09 0.05 -0.04 2.97 2.77 2a7tA1 GLU 49 H -0.24 0.55 0.32 -0.55 8.60 8.67 2a7tA1 GLU 49 HA -0.54 0.12 1.01 -0.75 4.29 4.12 2a7tA1 GLU 49 HB2 0.36 -0.01 -0.05 -0.04 2.09 2.35 2a7tA1 GLU 49 HB3 0.06 -0.07 0.11 -0.04 1.99 2.05 2a7tA1 GLU 49 HG2 0.00 0.10 -0.36 -0.04 2.34 2.04 2a7tA1 GLU 49 HG3 0.13 -0.01 -0.02 -0.04 2.34 2.40 2a7tA1 ASP 50 H -0.16 0.10 0.00 -0.55 8.40 7.79 2a7tA1 ASP 50 HA -0.09 0.10 0.13 -0.75 4.63 4.02 2a7tA1 ASP 50 HB2 -0.06 -0.00 0.05 -0.04 2.71 2.65 2a7tA1 ASP 50 HB3 -0.05 0.12 0.18 -0.04 2.70 2.91 2a7tA1 LEU 51 H -0.20 0.51 0.06 -0.55 8.37 8.20 2a7tA1 LEU 51 HA -0.13 0.18 0.51 -0.75 4.35 4.15 2a7tA1 LEU 51 HB2 -0.25 -0.19 -0.11 -0.04 1.64 1.05 2a7tA1 LEU 51 HB3 -0.18 -0.03 -0.11 -0.04 1.64 1.28 2a7tA1 LEU 51 HG -0.12 0.20 -0.10 -0.04 1.64 1.58 2a7tA1 LEU 51 HD13 -0.15 -0.01 -0.04 -0.04 0.93 0.69 2a7tA1 LEU 51 HD23 -0.15 -0.04 -0.21 -0.04 0.89 0.44 2a7tA1 PRO 52 HA -0.06 0.03 0.49 -0.51 4.44 4.39 2a7tA1 PRO 52 HB2 -0.05 -0.07 0.06 -0.04 2.28 2.18 2a7tA1 PRO 52 HB3 -0.05 -0.04 0.14 -0.04 2.02 2.03 2a7tA1 PRO 52 HG2 -0.06 0.04 0.12 -0.04 2.03 2.09 2a7tA1 PRO 52 HG3 -0.06 0.12 0.11 -0.04 2.03 2.16 2a7tA1 PRO 52 HD2 -0.09 0.13 0.20 -0.04 3.68 3.87 2a7tA1 PRO 52 HD3 -0.10 0.23 0.11 -0.04 3.65 3.85 2a7tA1 THR 53 H -0.04 0.08 0.16 -0.55 8.28 7.92 2a7tA1 THR 53 HA -0.04 0.14 0.33 -0.75 4.39 4.07 2a7tA1 THR 53 HB -0.03 -0.01 0.05 -0.04 4.32 4.29 2a7tA1 THR 53 HG23 -0.03 -0.01 0.04 -0.04 1.22 1.19 2a7tA1 PRO 54 HA -0.03 0.03 0.43 -0.51 4.44 4.37 2a7tA1 PRO 54 HB2 -0.04 0.08 -0.05 -0.04 2.28 2.23 2a7tA1 PRO 54 HB3 -0.03 -0.02 0.05 -0.04 2.02 1.98 2a7tA1 PRO 54 HG2 -0.03 0.05 0.02 -0.04 2.03 2.03 2a7tA1 PRO 54 HG3 -0.03 -0.01 0.00 -0.04 2.03 1.96 2a7tA1 PRO 54 HD2 -0.04 0.11 -0.20 -0.04 3.68 3.50 2a7tA1 PRO 54 HD3 -0.03 -0.05 0.06 -0.04 3.65 3.58 2a7tA1 VAL 55 H -0.05 0.35 -0.39 -0.55 8.24 7.61 2a7tA1 VAL 55 HA -0.04 0.09 0.66 -0.75 4.13 4.09 2a7tA1 VAL 55 HB -0.08 0.05 -0.00 -0.04 2.12 2.05 2a7tA1 VAL 55 HG13 -0.07 0.01 -0.03 -0.04 0.97 0.84 2a7tA1 VAL 55 HG23 -0.07 0.00 -0.00 -0.04 0.95 0.84 2a7tA1 PRO 56 HA -0.03 0.08 0.46 -0.51 4.44 4.45 2a7tA1 PRO 56 HB2 -0.00 -0.04 -0.29 -0.04 2.28 1.90 2a7tA1 PRO 56 HB3 -0.01 0.02 -0.04 -0.04 2.02 1.94 2a7tA1 PRO 56 HG2 -0.00 -0.10 -0.12 -0.04 2.03 1.77 2a7tA1 PRO 56 HG3 -0.01 0.10 -0.06 -0.04 2.03 2.01 2a7tA1 PRO 56 HD2 -0.01 0.10 0.16 -0.04 3.68 3.90 2a7tA1 PRO 56 HD3 -0.02 0.32 0.32 -0.04 3.65 4.23 2a7tA1 ILE 57 H -0.02 0.25 0.11 -0.55 8.25 8.04 2a7tA1 ILE 57 HA -0.02 0.20 0.60 -0.75 4.18 4.20 2a7tA1 ILE 57 HB -0.03 -0.16 -0.09 -0.04 1.89 1.56 2a7tA1 ILE 57 HG12 -0.03 -0.03 -0.05 -0.04 1.49 1.33 2a7tA1 ILE 57 HG13 -0.00 0.10 -0.33 -0.04 1.21 0.94 2a7tA1 ILE 57 HG23 -0.12 0.02 -0.50 -0.04 0.93 0.29 2a7tA1 ILE 57 HD13 -0.04 -0.01 -0.12 -0.04 0.88 0.68 2a7tA1 ARG 58 H 0.04 0.41 0.14 -0.55 8.46 8.49 2a7tA1 ARG 58 HA -0.07 0.01 0.32 -0.75 4.34 3.84 2a7tA1 ARG 58 HB2 -0.22 0.01 -0.00 -0.04 1.90 1.65 2a7tA1 ARG 58 HB3 -0.08 -0.09 0.05 -0.04 1.80 1.64 2a7tA1 ARG 58 HG2 -1.26 -0.09 -0.09 -0.04 1.67 0.19 2a7tA1 ARG 58 HG3 -0.20 0.20 -0.12 -0.04 1.67 1.51 2a7tA1 ARG 58 HD2 -0.16 0.01 -0.10 -0.04 3.22 2.93 2a7tA1 ARG 58 HD3 -0.29 -0.14 -0.28 -0.04 3.22 2.47 2a7tA1 GLY 59 H -0.03 0.20 0.13 -0.55 8.43 8.19 2a7tA1 GLY 59 HA2 0.05 0.14 0.74 -0.51 4.01 4.43 2a7tA1 GLY 59 HA3 0.02 0.05 0.31 -0.51 4.01 3.87 2a7tA1 SER 60 H 0.04 0.09 0.12 -0.55 8.46 8.17 2a7tA1 SER 60 HA 0.07 0.04 0.42 -0.75 4.49 4.26 2a7tA1 SER 60 HB2 0.05 -0.00 0.13 -0.04 3.95 4.08 2a7tA1 SER 60 HB3 0.03 -0.01 0.13 -0.04 3.93 4.05 2a7tA1 GLY 61 H 0.06 0.12 0.22 -0.55 8.43 8.28 2a7tA1 GLY 61 HA2 0.03 -0.05 0.31 -0.51 4.01 3.79 2a7tA1 GLY 61 HA3 0.02 0.24 1.06 -0.51 4.01 4.82 2a7tA1 LYS 62 H 0.01 0.09 0.16 -0.55 8.42 8.13 2a7tA1 LYS 62 HA 0.02 0.17 0.84 -0.75 4.32 4.61 2a7tA1 LYS 62 HB2 0.01 -0.04 0.07 -0.04 1.87 1.87 2a7tA1 LYS 62 HB3 0.01 0.07 -0.10 -0.04 1.79 1.73 2a7tA1 LYS 62 HG2 0.01 -0.00 -0.01 -0.04 1.46 1.42 2a7tA1 LYS 62 HG3 0.02 0.04 0.01 -0.04 1.46 1.49 2a7tA1 LYS 62 HD2 0.02 -0.13 -0.34 -0.04 1.69 1.21 2a7tA1 LYS 62 HD3 0.01 -0.00 -0.01 -0.04 1.68 1.65 2a7tA1 LYS 62 HE2 0.02 -0.02 -0.04 -0.04 2.99 2.91 2a7tA1 LYS 62 HE3 0.01 0.00 -0.02 -0.04 2.99 2.94 2a7tA1 CYS 63 H 0.00 0.13 0.18 -0.55 8.50 8.27 2a7tA1 CYS 63 HA -0.03 0.36 0.85 -0.75 4.58 5.01 2a7tA1 CYS 63 HB2 -0.05 0.34 0.26 -0.04 2.97 3.48 2a7tA1 CYS 63 HB3 -0.01 -0.12 0.24 -0.04 2.97 3.03 2a7tA1 ARG 64 H -0.02 0.45 0.06 -0.55 8.46 8.39 2a7tA1 ARG 64 HA -0.01 0.23 0.77 -0.75 4.34 4.57 2a7tA1 ARG 64 HB2 -0.01 -0.01 0.03 -0.04 1.90 1.87 2a7tA1 ARG 64 HB3 -0.01 -0.01 -0.22 -0.04 1.80 1.52 2a7tA1 ARG 64 HG2 -0.01 -0.02 0.04 -0.04 1.67 1.64 2a7tA1 ARG 64 HG3 -0.01 -0.02 -0.01 -0.04 1.67 1.59 2a7tA1 ARG 64 HD2 -0.01 -0.02 -0.09 -0.04 3.22 3.06 2a7tA1 ARG 64 HD3 -0.01 0.14 0.02 -0.04 3.22 3.33