============================================================================= 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 1 0.840 60.745 -13.944 -60.832 -99.200 -91.000 HIS 5 0.900 53.071 -9.719 -64.076 -99.200 -91.000 TRP 13 1.040 61.334 -18.537 -62.351 -99.200 -91.000 TRP6 13 1.020 61.705 -19.386 -64.545 -99.200 -91.000 PHE 19 1.000 69.877 -14.393 -66.589 -99.200 -91.000 TYR 28 0.840 73.030 -18.635 -67.694 -99.200 -91.000 HIS 32 0.900 72.150 -31.054 -62.111 -99.200 -91.000 HIS 57 0.900 67.332 -59.838 -33.857 -99.200 -91.000 PHE 58 1.000 63.293 -52.944 -29.272 -99.200 -91.000 TRP 64 1.040 67.946 -50.948 -32.765 -99.200 -91.000 TRP6 64 1.020 65.882 -50.493 -33.812 -99.200 -91.000 TYR 66 0.840 73.577 -49.086 -36.723 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d0vE1 TYR 1 HA -0.15 -0.20 0.28 -0.75 4.56 3.73 2d0vE1 TYR 1 HB2 -0.27 0.10 -0.08 -0.04 3.06 2.77 2d0vE1 TYR 1 HB3 -0.16 -0.02 -0.02 -0.04 2.98 2.74 2d0vE1 TYR 1 HD2 -0.12 -0.04 0.03 -0.04 7.15 6.99 2d0vE1 TYR 1 HE2 0.06 0.08 0.01 -0.04 6.85 6.97 2d0vE1 ASP 2 H -0.07 0.06 0.14 -0.55 8.40 7.98 2d0vE1 ASP 2 HA -0.22 0.22 0.76 -0.75 4.63 4.65 2d0vE1 ASP 2 HB2 -0.06 0.03 0.13 -0.04 2.71 2.78 2d0vE1 ASP 2 HB3 -0.06 0.05 0.04 -0.04 2.70 2.69 2d0vE1 GLY 3 H -0.10 0.04 -0.02 -0.55 8.43 7.81 2d0vE1 GLY 3 HA2 0.16 0.16 0.27 -0.51 4.01 4.09 2d0vE1 GLY 3 HA3 -0.10 0.12 0.31 -0.51 4.01 3.83 2d0vE1 THR 4 H 0.11 0.01 -0.23 -0.55 8.28 7.63 2d0vE1 THR 4 HA 0.04 0.24 0.80 -0.75 4.39 4.71 2d0vE1 THR 4 HB -0.02 -0.00 0.13 -0.04 4.32 4.39 2d0vE1 THR 4 HG23 0.01 0.04 -0.09 -0.04 1.22 1.14 2d0vE1 HIS 5 H 0.25 0.07 -0.15 -0.55 8.41 8.04 2d0vE1 HIS 5 HA 0.01 0.13 0.73 -0.75 4.63 4.75 2d0vE1 HIS 5 HB2 0.01 -0.02 0.12 -0.04 3.26 3.33 2d0vE1 HIS 5 HB3 -0.01 0.05 -0.07 -0.04 3.20 3.13 2d0vE1 HIS 5 HD2 -0.01 0.03 -0.05 -0.04 6.97 6.90 2d0vE1 HIS 5 HE1 -0.01 0.01 -0.05 -0.04 7.75 7.65 2d0vE1 CYS 6 H 0.01 0.21 0.10 -0.55 8.50 8.27 2d0vE1 CYS 6 HA 0.07 0.22 0.87 -0.75 4.58 4.99 2d0vE1 CYS 6 HB2 0.02 -0.03 0.01 -0.04 2.97 2.92 2d0vE1 CYS 6 HB3 0.04 0.27 -0.13 -0.04 2.97 3.11 2d0vE1 LYS 7 H 0.05 0.32 0.27 -0.55 8.42 8.51 2d0vE1 LYS 7 HA 0.03 -0.01 0.39 -0.75 4.32 3.99 2d0vE1 LYS 7 HB2 0.04 0.04 0.16 -0.04 1.87 2.07 2d0vE1 LYS 7 HB3 0.06 0.10 0.12 -0.04 1.79 2.03 2d0vE1 LYS 7 HG2 0.04 -0.03 0.10 -0.04 1.46 1.53 2d0vE1 LYS 7 HG3 0.04 -0.02 0.06 -0.04 1.46 1.50 2d0vE1 LYS 7 HD2 0.08 0.05 0.01 -0.04 1.69 1.79 2d0vE1 LYS 7 HD3 0.05 -0.02 -0.05 -0.04 1.68 1.62 2d0vE1 LYS 7 HE2 0.07 -0.03 0.00 -0.04 2.99 2.99 2d0vE1 LYS 7 HE3 0.05 -0.03 0.01 -0.04 2.99 2.98 2d0vE1 ALA 8 H 0.04 0.18 -0.55 -0.55 8.40 7.53 2d0vE1 ALA 8 HA 0.02 0.10 0.40 -0.75 4.34 4.11 2d0vE1 ALA 8 HB3 0.03 0.03 -0.05 -0.04 1.41 1.38 2d0vE1 PRO 9 HA 0.02 0.03 0.70 -0.51 4.44 4.67 2d0vE1 PRO 9 HB2 0.02 0.03 0.04 -0.04 2.28 2.32 2d0vE1 PRO 9 HB3 0.01 0.02 0.10 -0.04 2.02 2.12 2d0vE1 PRO 9 HG2 0.01 0.04 0.08 -0.04 2.03 2.12 2d0vE1 PRO 9 HG3 0.01 0.05 0.07 -0.04 2.03 2.11 2d0vE1 PRO 9 HD2 0.02 0.10 0.20 -0.04 3.68 3.96 2d0vE1 PRO 9 HD3 0.01 0.14 0.13 -0.04 3.65 3.90 2d0vE1 GLY 10 H 0.03 0.13 0.12 -0.55 8.43 8.17 2d0vE1 GLY 10 HA2 0.03 0.01 0.28 -0.51 4.01 3.83 2d0vE1 GLY 10 HA3 0.03 0.11 0.40 -0.51 4.01 4.03 2d0vE1 ASN 11 H 0.05 0.35 -0.38 -0.55 8.53 8.00 2d0vE1 ASN 11 HA 0.09 0.12 0.83 -0.75 4.76 5.04 2d0vE1 ASN 11 HB2 0.05 0.08 -0.38 -0.04 2.88 2.60 2d0vE1 ASN 11 HB3 0.06 -0.02 -0.05 -0.04 2.79 2.74 2d0vE1 ASN 11 HD21 0.07 -0.00 -0.04 -0.04 7.03 7.02 2d0vE1 ASN 11 HD22 0.05 0.02 -0.08 -0.04 7.74 7.69 2d0vE1 CYS 12 H 0.14 0.17 0.01 -0.55 8.50 8.28 2d0vE1 CYS 12 HA 0.10 0.16 0.66 -0.75 4.58 4.75 2d0vE1 CYS 12 HB2 0.15 0.02 -0.03 -0.04 2.97 3.07 2d0vE1 CYS 12 HB3 0.13 0.03 -0.20 -0.04 2.97 2.89 2d0vE1 TRP 13 H 0.25 0.03 -0.11 -0.55 7.97 7.60 2d0vE1 TRP 13 HA -0.16 0.07 0.54 -0.75 4.62 4.31 2d0vE1 TRP 13 HB2 -0.05 -0.04 0.05 -0.04 3.23 3.16 2d0vE1 TRP 13 HB3 -0.07 -0.01 0.04 -0.04 3.23 3.14 2d0vE1 TRP 13 HD1 -0.30 -0.04 0.02 -0.04 7.22 6.86 2d0vE1 TRP 13 HE1 -0.29 -0.04 -0.02 -0.04 10.20 9.81 2d0vE1 TRP 13 HE3 -0.08 -0.04 -0.19 -0.04 7.59 7.23 2d0vE1 TRP 13 HZ2 -0.14 -0.04 -0.07 -0.04 7.44 7.14 2d0vE1 TRP 13 HZ3 -0.05 0.06 0.01 -0.04 7.13 7.11 2d0vE1 TRP 13 HH2 -0.04 0.10 -0.03 -0.04 7.19 7.18 2d0vE1 GLU 14 H -2.04 0.27 0.25 -0.55 8.60 6.54 2d0vE1 GLU 14 HA -0.88 0.14 0.77 -0.75 4.29 3.56 2d0vE1 GLU 14 HB2 -0.40 -0.13 0.09 -0.04 2.09 1.61 2d0vE1 GLU 14 HB3 -0.43 0.22 0.02 -0.04 1.99 1.76 2d0vE1 GLU 14 HG2 -0.24 0.02 -0.00 -0.04 2.34 2.08 2d0vE1 GLU 14 HG3 -0.15 0.10 -0.25 -0.04 2.34 2.00 2d0vE1 PRO 15 HA -0.47 0.03 0.63 -0.51 4.44 4.12 2d0vE1 PRO 15 HB2 -0.02 0.28 -0.24 -0.04 2.28 2.26 2d0vE1 PRO 15 HB3 0.01 0.38 -0.16 -0.04 2.02 2.20 2d0vE1 PRO 15 HG2 -0.19 0.02 -0.06 -0.04 2.03 1.76 2d0vE1 PRO 15 HG3 -0.12 -0.10 -0.19 -0.04 2.03 1.58 2d0vE1 PRO 15 HD2 -0.50 0.06 0.21 -0.04 3.68 3.40 2d0vE1 PRO 15 HD3 -0.81 0.11 0.10 -0.04 3.65 3.01 2d0vE1 LYS 16 H -0.04 0.04 0.11 -0.55 8.42 7.97 2d0vE1 LYS 16 HA -0.01 0.25 0.55 -0.75 4.32 4.36 2d0vE1 LYS 16 HB2 -0.28 -0.10 0.10 -0.04 1.87 1.54 2d0vE1 LYS 16 HB3 0.03 0.07 -0.03 -0.04 1.79 1.82 2d0vE1 LYS 16 HG2 0.05 0.08 0.06 -0.04 1.46 1.60 2d0vE1 LYS 16 HG3 0.09 0.03 -0.03 -0.04 1.46 1.51 2d0vE1 LYS 16 HD2 -0.21 -0.05 0.02 -0.04 1.69 1.41 2d0vE1 LYS 16 HD3 -0.15 -0.01 0.02 -0.04 1.68 1.49 2d0vE1 LYS 16 HE2 0.00 -0.04 0.02 -0.04 2.99 2.93 2d0vE1 LYS 16 HE3 0.12 0.10 0.03 -0.04 2.99 3.20 2d0vE1 PRO 17 HA 0.06 0.01 0.41 -0.51 4.44 4.41 2d0vE1 PRO 17 HB2 0.07 -0.00 0.12 -0.04 2.28 2.43 2d0vE1 PRO 17 HB3 0.03 0.01 0.08 -0.04 2.02 2.10 2d0vE1 PRO 17 HG2 0.03 0.01 0.10 -0.04 2.03 2.13 2d0vE1 PRO 17 HG3 0.01 0.06 0.09 -0.04 2.03 2.15 2d0vE1 PRO 17 HD2 0.06 0.06 0.20 -0.04 3.68 3.96 2d0vE1 PRO 17 HD3 0.02 0.30 0.22 -0.04 3.65 4.15 2d0vE1 GLY 18 H 0.07 0.20 0.07 -0.55 8.43 8.22 2d0vE1 GLY 18 HA2 -0.03 -0.03 0.37 -0.51 4.01 3.81 2d0vE1 GLY 18 HA3 -0.07 0.11 0.69 -0.51 4.01 4.23 2d0vE1 PHE 19 H 0.53 0.27 -0.22 -0.55 8.34 8.36 2d0vE1 PHE 19 HA 0.14 -0.00 0.17 -0.75 4.62 4.18 2d0vE1 PHE 19 HB2 0.06 -0.05 0.11 -0.04 3.15 3.23 2d0vE1 PHE 19 HB3 0.12 0.04 0.07 -0.04 3.06 3.25 2d0vE1 PHE 19 HD2 0.01 0.06 -0.16 -0.04 7.28 7.14 2d0vE1 PHE 19 HE2 -0.16 0.03 -0.02 -0.04 7.38 7.19 2d0vE1 PHE 19 HZ 0.03 -0.01 -0.01 -0.04 7.32 7.29 2d0vE1 PRO 20 HA 0.10 0.15 0.60 -0.51 4.44 4.77 2d0vE1 PRO 20 HB2 0.12 -0.04 0.18 -0.04 2.28 2.51 2d0vE1 PRO 20 HB3 0.09 0.03 0.16 -0.04 2.02 2.27 2d0vE1 PRO 20 HG2 0.24 -0.02 -0.17 -0.04 2.03 2.05 2d0vE1 PRO 20 HG3 0.19 -0.00 0.08 -0.04 2.03 2.26 2d0vE1 PRO 20 HD2 0.44 0.06 0.16 -0.04 3.68 4.30 2d0vE1 PRO 20 HD3 0.19 0.13 0.16 -0.04 3.65 4.09 2d0vE1 GLU 21 H 0.11 0.13 0.20 -0.55 8.60 8.49 2d0vE1 GLU 21 HA 0.25 0.14 0.52 -0.75 4.29 4.45 2d0vE1 GLU 21 HB2 0.05 0.04 0.11 -0.04 2.09 2.25 2d0vE1 GLU 21 HB3 0.09 -0.03 0.10 -0.04 1.99 2.11 2d0vE1 GLU 21 HG2 0.07 -0.01 0.02 -0.04 2.34 2.39 2d0vE1 GLU 21 HG3 0.15 -0.03 -0.04 -0.04 2.34 2.37 2d0vE1 LYS 22 H 0.14 0.11 -0.02 -0.55 8.42 8.09 2d0vE1 LYS 22 HA 0.09 0.14 0.79 -0.75 4.32 4.58 2d0vE1 LYS 22 HB2 0.06 0.00 0.02 -0.04 1.87 1.91 2d0vE1 LYS 22 HB3 0.05 -0.05 0.04 -0.04 1.79 1.78 2d0vE1 LYS 22 HG2 0.05 -0.02 -0.00 -0.04 1.46 1.44 2d0vE1 LYS 22 HG3 0.10 0.32 -0.39 -0.04 1.46 1.45 2d0vE1 LYS 22 HD2 0.07 0.03 -0.12 -0.04 1.69 1.63 2d0vE1 LYS 22 HD3 0.06 -0.03 -0.07 -0.04 1.68 1.59 2d0vE1 LYS 22 HE2 0.04 0.03 -0.02 -0.04 2.99 2.99 2d0vE1 LYS 22 HE3 0.03 0.00 -0.03 -0.04 2.99 2.96 2d0vE1 ILE 23 H 0.04 0.07 0.13 -0.55 8.25 7.94 2d0vE1 ILE 23 HA 0.12 0.20 0.80 -0.75 4.18 4.55 2d0vE1 ILE 23 HB 0.11 0.02 -0.23 -0.04 1.89 1.74 2d0vE1 ILE 23 HG12 -0.02 0.05 0.01 -0.04 1.49 1.49 2d0vE1 ILE 23 HG13 -0.00 -0.14 0.05 -0.04 1.21 1.08 2d0vE1 ILE 23 HG23 0.15 0.02 -0.17 -0.04 0.93 0.89 2d0vE1 ILE 23 HD13 -0.03 0.02 -0.02 -0.04 0.88 0.81 2d0vE1 ALA 24 H 0.01 0.01 0.09 -0.55 8.40 7.97 2d0vE1 ALA 24 HA -0.01 -0.02 0.53 -0.75 4.34 4.09 2d0vE1 ALA 24 HB3 0.00 0.02 0.10 -0.04 1.41 1.49 2d0vE1 GLY 25 H -0.00 0.06 0.20 -0.55 8.43 8.14 2d0vE1 GLY 25 HA2 -0.01 -0.00 0.40 -0.51 4.01 3.89 2d0vE1 GLY 25 HA3 -0.00 0.04 0.31 -0.51 4.01 3.85 2d0vE1 SER 26 H 0.02 0.55 -0.44 -0.55 8.46 8.04 2d0vE1 SER 26 HA -0.04 0.13 0.65 -0.75 4.49 4.48 2d0vE1 SER 26 HB2 -0.04 -0.09 0.21 -0.04 3.95 3.99 2d0vE1 SER 26 HB3 0.04 0.14 0.14 -0.04 3.93 4.22 2d0vE1 LYS 27 H -0.22 0.18 0.15 -0.55 8.42 7.97 2d0vE1 LYS 27 HA -0.12 0.14 0.46 -0.75 4.32 4.05 2d0vE1 LYS 27 HB2 -0.24 0.03 0.15 -0.04 1.87 1.78 2d0vE1 LYS 27 HB3 -0.21 0.01 0.12 -0.04 1.79 1.67 2d0vE1 LYS 27 HG2 -0.57 -0.05 0.08 -0.04 1.46 0.88 2d0vE1 LYS 27 HG3 -1.30 0.03 -0.17 -0.04 1.46 -0.02 2d0vE1 LYS 27 HD2 -0.39 0.01 -0.01 -0.04 1.69 1.26 2d0vE1 LYS 27 HD3 -0.24 0.00 0.03 -0.04 1.68 1.43 2d0vE1 LYS 27 HE2 -0.23 0.00 0.02 -0.04 2.99 2.74 2d0vE1 LYS 27 HE3 -0.49 -0.01 -0.00 -0.04 2.99 2.45 2d0vE1 TYR 28 H -0.02 -0.01 -0.58 -0.55 8.29 7.14 2d0vE1 TYR 28 HA 0.02 0.29 0.89 -0.75 4.56 5.01 2d0vE1 TYR 28 HB2 0.06 -0.02 -0.04 -0.04 3.06 3.02 2d0vE1 TYR 28 HB3 0.06 0.01 0.09 -0.04 2.98 3.10 2d0vE1 TYR 28 HD2 0.10 0.06 -0.05 -0.04 7.15 7.21 2d0vE1 TYR 28 HE2 -0.03 0.01 -0.04 -0.04 6.85 6.75 2d0vE1 ASP 29 H 0.03 0.32 -0.25 -0.55 8.40 7.96 2d0vE1 ASP 29 HA 0.00 0.01 0.36 -0.75 4.63 4.25 2d0vE1 ASP 29 HB2 0.00 0.15 0.15 -0.04 2.71 2.98 2d0vE1 ASP 29 HB3 -0.01 0.15 0.11 -0.04 2.70 2.91 2d0vE1 PRO 30 HA -0.11 0.15 0.40 -0.51 4.44 4.37 2d0vE1 PRO 30 HB2 -1.52 -0.04 -0.09 -0.04 2.28 0.60 2d0vE1 PRO 30 HB3 -0.27 0.09 0.08 -0.04 2.02 1.87 2d0vE1 PRO 30 HG2 -0.30 -0.13 0.05 -0.04 2.03 1.62 2d0vE1 PRO 30 HG3 -0.21 0.06 0.05 -0.04 2.03 1.89 2d0vE1 PRO 30 HD2 -0.07 -0.04 0.20 -0.04 3.68 3.73 2d0vE1 PRO 30 HD3 -0.06 0.34 0.23 -0.04 3.65 4.11 2d0vE1 LYS 31 H -0.14 0.02 -0.21 -0.55 8.42 7.53 2d0vE1 LYS 31 HA -0.05 -0.02 0.29 -0.75 4.32 3.78 2d0vE1 LYS 31 HB2 -0.03 0.10 -0.45 -0.04 1.87 1.44 2d0vE1 LYS 31 HB3 -0.01 0.01 0.10 -0.04 1.79 1.85 2d0vE1 LYS 31 HG2 -0.01 -0.01 -0.01 -0.04 1.46 1.40 2d0vE1 LYS 31 HG3 -0.02 -0.07 0.01 -0.04 1.46 1.33 2d0vE1 LYS 31 HD2 -0.02 0.06 -0.08 -0.04 1.69 1.61 2d0vE1 LYS 31 HD3 -0.01 0.03 -0.06 -0.04 1.68 1.60 2d0vE1 LYS 31 HE2 -0.01 0.02 -0.01 -0.04 2.99 2.95 2d0vE1 LYS 31 HE3 -0.01 -0.02 -0.00 -0.04 2.99 2.91 2d0vE1 HIS 32 H -0.15 -0.02 -0.18 -0.55 8.41 7.52 2d0vE1 HIS 32 HA 0.00 0.22 0.86 -0.75 4.63 4.96 2d0vE1 HIS 32 HB2 -0.00 -0.04 0.00 -0.04 3.26 3.18 2d0vE1 HIS 32 HB3 -0.00 -0.02 -0.06 -0.04 3.20 3.08 2d0vE1 HIS 32 HD2 0.00 0.13 -0.11 -0.04 6.97 6.94 2d0vE1 HIS 32 HE1 -0.02 0.01 -0.02 -0.04 7.75 7.69 2d0vE1 ASP 33 H 0.10 0.17 0.20 -0.55 8.40 8.32 2d0vE1 ASP 33 HA 0.04 0.27 0.83 -0.75 4.63 5.02 2d0vE1 ASP 33 HB2 0.03 0.16 0.09 -0.04 2.71 2.96 2d0vE1 ASP 33 HB3 0.03 -0.03 0.24 -0.04 2.70 2.90 2d0vE1 PRO 34 HA 0.01 0.05 0.41 -0.51 4.44 4.41 2d0vE1 PRO 34 HB2 0.01 0.03 0.01 -0.04 2.28 2.29 2d0vE1 PRO 34 HB3 0.01 0.06 0.08 -0.04 2.02 2.13 2d0vE1 PRO 34 HG2 0.01 0.06 0.09 -0.04 2.03 2.15 2d0vE1 PRO 34 HG3 0.02 0.07 0.06 -0.04 2.03 2.14 2d0vE1 PRO 34 HD2 0.02 0.06 0.24 -0.04 3.68 3.96 2d0vE1 PRO 34 HD3 0.03 0.48 0.38 -0.04 3.65 4.50 2d0vE1 LYS 35 H 0.01 0.12 -0.27 -0.55 8.42 7.73 2d0vE1 LYS 35 HA 0.00 0.11 0.47 -0.75 4.32 4.14 2d0vE1 LYS 35 HB2 0.01 -0.03 0.07 -0.04 1.87 1.87 2d0vE1 LYS 35 HB3 0.00 0.06 -0.07 -0.04 1.79 1.74 2d0vE1 LYS 35 HG2 0.00 0.01 0.02 -0.04 1.46 1.46 2d0vE1 LYS 35 HG3 0.00 0.01 0.02 -0.04 1.46 1.45 2d0vE1 LYS 35 HD2 0.00 0.01 -0.02 -0.04 1.69 1.64 2d0vE1 LYS 35 HD3 0.00 0.02 -0.00 -0.04 1.68 1.66 2d0vE1 LYS 35 HE2 0.00 -0.00 -0.00 -0.04 2.99 2.95 2d0vE1 LYS 35 HE3 0.00 0.02 -0.00 -0.04 2.99 2.97 2d0vE1 GLU 36 H 0.00 0.16 -0.15 -0.55 8.60 8.06 2d0vE1 GLU 36 HA -0.01 0.08 0.52 -0.75 4.29 4.12 2d0vE1 GLU 36 HB2 -0.02 0.06 0.20 -0.04 2.09 2.29 2d0vE1 GLU 36 HB3 -0.03 0.02 0.06 -0.04 1.99 1.99 2d0vE1 GLU 36 HG2 0.00 -0.08 0.06 -0.04 2.34 2.29 2d0vE1 GLU 36 HG3 -0.00 0.04 0.07 -0.04 2.34 2.41 2d0vE1 LEU 37 H -0.02 0.52 -0.02 -0.55 8.37 8.30 2d0vE1 LEU 37 HA -0.06 0.02 0.28 -0.75 4.35 3.84 2d0vE1 LEU 37 HB2 -0.01 -0.02 0.11 -0.04 1.64 1.68 2d0vE1 LEU 37 HB3 -0.01 0.02 0.01 -0.04 1.64 1.61 2d0vE1 LEU 37 HG -0.05 0.01 0.03 -0.04 1.64 1.59 2d0vE1 LEU 37 HD13 -0.20 0.00 -0.04 -0.04 0.93 0.66 2d0vE1 LEU 37 HD23 0.06 -0.01 -0.13 -0.04 0.89 0.77 2d0vE1 ASN 38 H -0.01 0.43 -0.45 -0.55 8.53 7.95 2d0vE1 ASN 38 HA -0.01 0.07 0.42 -0.75 4.76 4.48 2d0vE1 ASN 38 HB2 -0.00 0.25 0.12 -0.04 2.88 3.20 2d0vE1 ASN 38 HB3 -0.00 -0.08 -0.03 -0.04 2.79 2.63 2d0vE1 ASN 38 HD21 -0.00 -0.03 -0.01 -0.04 7.03 6.94 2d0vE1 ASN 38 HD22 -0.00 0.15 -0.02 -0.04 7.74 7.83 2d0vE1 LYS 39 H -0.02 0.60 -0.23 -0.55 8.42 8.22 2d0vE1 LYS 39 HA -0.01 0.03 0.31 -0.75 4.32 3.90 2d0vE1 LYS 39 HB2 -0.01 -0.00 0.04 -0.04 1.87 1.85 2d0vE1 LYS 39 HB3 -0.01 -0.04 0.11 -0.04 1.79 1.82 2d0vE1 LYS 39 HG2 -0.01 0.16 0.19 -0.04 1.46 1.76 2d0vE1 LYS 39 HG3 -0.02 0.45 0.28 -0.04 1.46 2.13 2d0vE1 LYS 39 HD2 -0.01 -0.08 0.03 -0.04 1.69 1.60 2d0vE1 LYS 39 HD3 -0.01 -0.04 0.05 -0.04 1.68 1.65 2d0vE1 LYS 39 HE2 -0.00 -0.05 0.04 -0.04 2.99 2.94 2d0vE1 LYS 39 HE3 -0.00 0.04 0.01 -0.04 2.99 3.00 2d0vE1 GLN 40 H -0.01 0.24 -0.14 -0.55 8.47 8.02 2d0vE1 GLN 40 HA -0.01 0.08 0.49 -0.75 4.36 4.17 2d0vE1 GLN 40 HB2 -0.01 0.05 0.13 -0.04 2.15 2.28 2d0vE1 GLN 40 HB3 -0.01 0.02 -0.01 -0.04 2.02 1.98 2d0vE1 GLN 40 HG2 -0.01 -0.00 0.05 -0.04 2.40 2.39 2d0vE1 GLN 40 HG3 -0.02 0.01 0.06 -0.04 2.39 2.40 2d0vE1 GLN 40 HE21 -0.03 0.01 0.02 -0.04 6.97 6.93 2d0vE1 GLN 40 HE22 -0.03 0.04 0.04 -0.04 7.69 7.69 2d0vE1 VAL 41 H -0.01 0.17 -0.12 -0.55 8.24 7.74 2d0vE1 VAL 41 HA -0.00 0.03 0.43 -0.75 4.13 3.84 2d0vE1 VAL 41 HB -0.00 0.11 0.16 -0.04 2.12 2.35 2d0vE1 VAL 41 HG13 -0.00 0.00 -0.09 -0.04 0.97 0.84 2d0vE1 VAL 41 HG23 -0.00 0.00 0.05 -0.04 0.95 0.95 2d0vE1 GLU 42 H -0.00 0.68 -0.04 -0.55 8.60 8.70 2d0vE1 GLU 42 HA -0.00 -0.01 0.36 -0.75 4.29 3.88 2d0vE1 GLU 42 HB2 -0.00 0.03 0.16 -0.04 2.09 2.24 2d0vE1 GLU 42 HB3 -0.00 -0.03 0.04 -0.04 1.99 1.96 2d0vE1 GLU 42 HG2 -0.00 0.07 0.01 -0.04 2.34 2.38 2d0vE1 GLU 42 HG3 -0.00 -0.02 0.00 -0.04 2.34 2.28 2d0vE1 SER 43 H -0.00 0.59 -0.31 -0.55 8.46 8.19 2d0vE1 SER 43 HA 0.00 -0.02 0.27 -0.75 4.49 3.99 2d0vE1 SER 43 HB2 -0.00 -0.00 0.12 -0.04 3.95 4.03 2d0vE1 SER 43 HB3 0.00 0.09 0.24 -0.04 3.93 4.22 2d0vE1 ARG 44 H 0.00 0.67 0.08 -0.55 8.46 8.65 2d0vE1 ARG 44 HA 0.01 -0.03 0.58 -0.75 4.34 4.14 2d0vE1 ARG 44 HB2 0.00 0.03 0.14 -0.04 1.90 2.02 2d0vE1 ARG 44 HB3 0.00 0.08 0.15 -0.04 1.80 1.99 2d0vE1 ARG 44 HG2 0.01 0.01 0.00 -0.04 1.67 1.64 2d0vE1 ARG 44 HG3 0.01 -0.05 -0.06 -0.04 1.67 1.53 2d0vE1 ARG 44 HD2 0.01 -0.04 0.09 -0.04 3.22 3.25 2d0vE1 ARG 44 HD3 0.01 0.02 0.02 -0.04 3.22 3.23 2d0vE1 LYS 45 H 0.00 0.60 -0.18 -0.55 8.42 8.28 2d0vE1 LYS 45 HA 0.00 -0.03 0.32 -0.75 4.32 3.85 2d0vE1 LYS 45 HB2 -0.00 0.12 0.15 -0.04 1.87 2.10 2d0vE1 LYS 45 HB3 -0.00 0.07 0.11 -0.04 1.79 1.92 2d0vE1 LYS 45 HG2 -0.00 -0.03 0.01 -0.04 1.46 1.39 2d0vE1 LYS 45 HG3 -0.00 -0.03 0.04 -0.04 1.46 1.42 2d0vE1 LYS 45 HD2 -0.00 -0.03 -0.01 -0.04 1.69 1.61 2d0vE1 LYS 45 HD3 -0.00 -0.02 0.00 -0.04 1.68 1.62 2d0vE1 LYS 45 HE2 -0.00 -0.03 -0.00 -0.04 2.99 2.91 2d0vE1 LYS 45 HE3 -0.00 0.09 0.04 -0.04 2.99 3.07 2d0vE1 GLY 46 H -0.00 0.37 -0.23 -0.55 8.43 8.03 2d0vE1 GLY 46 HA2 -0.01 0.01 0.45 -0.51 4.01 3.94 2d0vE1 GLY 46 HA3 -0.01 0.07 0.33 -0.51 4.01 3.90 2d0vE1 GLU 47 H 0.00 0.48 0.06 -0.55 8.60 8.60 2d0vE1 GLU 47 HA -0.00 0.01 0.46 -0.75 4.29 4.00 2d0vE1 GLU 47 HB2 0.02 0.04 0.14 -0.04 2.09 2.25 2d0vE1 GLU 47 HB3 0.03 -0.04 0.08 -0.04 1.99 2.01 2d0vE1 GLU 47 HG2 0.02 -0.04 0.05 -0.04 2.34 2.34 2d0vE1 GLU 47 HG3 0.01 0.25 0.09 -0.04 2.34 2.65 2d0vE1 GLU 48 H 0.01 0.75 -0.05 -0.55 8.60 8.76 2d0vE1 GLU 48 HA 0.03 -0.00 0.39 -0.75 4.29 3.95 2d0vE1 GLU 48 HB2 0.01 0.10 0.09 -0.04 2.09 2.25 2d0vE1 GLU 48 HB3 0.02 -0.04 0.08 -0.04 1.99 2.01 2d0vE1 GLU 48 HG2 0.02 -0.05 0.01 -0.04 2.34 2.28 2d0vE1 GLU 48 HG3 0.01 0.16 0.03 -0.04 2.34 2.50 2d0vE1 GLU 49 H -0.01 0.41 -0.33 -0.55 8.60 8.13 2d0vE1 GLU 49 HA -0.01 -0.01 0.48 -0.75 4.29 3.99 2d0vE1 GLU 49 HB2 -0.01 0.26 0.24 -0.04 2.09 2.54 2d0vE1 GLU 49 HB3 -0.02 0.12 0.28 -0.04 1.99 2.33 2d0vE1 GLU 49 HG2 -0.02 -0.06 0.08 -0.04 2.34 2.30 2d0vE1 GLU 49 HG3 -0.02 -0.03 0.04 -0.04 2.34 2.30 2d0vE1 ARG 50 H -0.03 0.70 0.13 -0.55 8.46 8.70 2d0vE1 ARG 50 HA -0.10 0.02 0.56 -0.75 4.34 4.07 2d0vE1 ARG 50 HB2 -0.08 0.02 0.18 -0.04 1.90 1.98 2d0vE1 ARG 50 HB3 -0.17 0.03 0.09 -0.04 1.80 1.71 2d0vE1 ARG 50 HG2 -0.10 0.04 0.09 -0.04 1.67 1.65 2d0vE1 ARG 50 HG3 -0.06 0.06 0.09 -0.04 1.67 1.72 2d0vE1 ARG 50 HD2 -0.16 0.07 0.01 -0.04 3.22 3.09 2d0vE1 ARG 50 HD3 -0.07 -0.06 0.01 -0.04 3.22 3.05 2d0vE1 ASN 51 H -0.00 0.65 -0.11 -0.55 8.53 8.52 2d0vE1 ASN 51 HA 0.05 0.02 0.43 -0.75 4.76 4.50 2d0vE1 ASN 51 HB2 0.08 0.05 0.07 -0.04 2.88 3.04 2d0vE1 ASN 51 HB3 0.22 -0.07 0.05 -0.04 2.79 2.95 2d0vE1 ASN 51 HD21 0.07 -0.07 -0.06 -0.04 7.03 6.93 2d0vE1 ASN 51 HD22 0.07 -0.03 -0.08 -0.04 7.74 7.66 2d0vE1 ALA 52 H -0.01 0.54 -0.23 -0.55 8.40 8.15 2d0vE1 ALA 52 HA 0.01 -0.01 0.63 -0.75 4.34 4.22 2d0vE1 ALA 52 HB3 0.00 -0.00 0.17 -0.04 1.41 1.53 2d0vE1 ASN 53 H -0.08 0.54 -0.06 -0.55 8.53 8.39 2d0vE1 ASN 53 HA -0.07 -0.03 0.48 -0.75 4.76 4.38 2d0vE1 ASN 53 HB2 -0.14 0.16 0.27 -0.04 2.88 3.12 2d0vE1 ASN 53 HB3 -0.14 -0.03 0.08 -0.04 2.79 2.66 2d0vE1 ASN 53 HD21 -0.06 -0.08 0.01 -0.04 7.03 6.87 2d0vE1 ASN 53 HD22 -0.09 0.07 0.05 -0.04 7.74 7.73 2d0vE1 ARG 54 H -0.31 0.52 0.11 -0.55 8.46 8.23 2d0vE1 ARG 54 HA -0.63 -0.00 0.49 -0.75 4.34 3.45 2d0vE1 ARG 54 HB2 -0.62 0.10 0.16 -0.04 1.90 1.50 2d0vE1 ARG 54 HB3 -2.71 -0.12 -0.04 -0.04 1.80 -1.11 2d0vE1 ARG 54 HG2 -0.68 0.09 0.12 -0.04 1.67 1.16 2d0vE1 ARG 54 HG3 -0.42 0.05 0.21 -0.04 1.67 1.47 2d0vE1 ARG 54 HD2 -0.10 0.03 -0.22 -0.04 3.22 2.89 2d0vE1 ARG 54 HD3 0.30 -0.12 -0.03 -0.04 3.22 3.33 2d0vE1 ALA 55 H -0.27 0.60 -0.32 -0.55 8.40 7.87 2d0vE1 ALA 55 HA 0.09 -0.02 0.55 -0.75 4.34 4.21 2d0vE1 ALA 55 HB3 0.16 0.01 0.12 -0.04 1.41 1.66 2d0vE1 GLU 56 H -0.05 0.73 0.12 -0.55 8.60 8.86 2d0vE1 GLU 56 HA 0.00 -0.01 0.60 -0.75 4.29 4.14 2d0vE1 GLU 56 HB2 -0.02 0.26 0.32 -0.04 2.09 2.60 2d0vE1 GLU 56 HB3 -0.01 -0.07 0.01 -0.04 1.99 1.88 2d0vE1 GLU 56 HG2 -0.01 -0.06 0.07 -0.04 2.34 2.31 2d0vE1 GLU 56 HG3 -0.00 -0.01 0.09 -0.04 2.34 2.38 2d0vE1 HIS 57 H -0.00 0.78 0.01 -0.55 8.41 8.65 2d0vE1 HIS 57 HA -0.04 0.01 0.39 -0.75 4.63 4.23 2d0vE1 HIS 57 HB2 -0.12 0.02 0.04 -0.04 3.26 3.16 2d0vE1 HIS 57 HB3 -0.19 0.08 0.07 -0.04 3.20 3.12 2d0vE1 HIS 57 HD2 -0.03 0.14 -0.13 -0.04 6.97 6.91 2d0vE1 HIS 57 HE1 -0.02 -0.02 -0.01 -0.04 7.75 7.66 2d0vE1 PHE 58 H 0.09 0.46 -0.26 -0.55 8.34 8.08 2d0vE1 PHE 58 HA 0.05 0.09 0.46 -0.75 4.62 4.47 2d0vE1 PHE 58 HB2 0.11 0.04 0.05 -0.04 3.15 3.31 2d0vE1 PHE 58 HB3 0.14 0.11 0.16 -0.04 3.06 3.42 2d0vE1 PHE 58 HD2 0.29 -0.07 -0.29 -0.04 7.28 7.16 2d0vE1 PHE 58 HE2 0.13 0.04 -0.14 -0.04 7.38 7.38 2d0vE1 PHE 58 HZ 0.09 -0.00 -0.06 -0.04 7.32 7.30 2d0vE1 LYS 59 H 0.05 0.51 -0.15 -0.55 8.42 8.28 2d0vE1 LYS 59 HA -0.21 -0.02 0.32 -0.75 4.32 3.66 2d0vE1 LYS 59 HB2 0.01 0.10 0.21 -0.04 1.87 2.14 2d0vE1 LYS 59 HB3 -0.03 0.12 0.20 -0.04 1.79 2.03 2d0vE1 LYS 59 HG2 -0.07 -0.03 0.09 -0.04 1.46 1.41 2d0vE1 LYS 59 HG3 -0.02 -0.05 0.05 -0.04 1.46 1.40 2d0vE1 LYS 59 HD2 -0.02 -0.03 -0.00 -0.04 1.69 1.60 2d0vE1 LYS 59 HD3 -0.05 0.06 -0.20 -0.04 1.68 1.45 2d0vE1 LYS 59 HE2 -0.02 -0.03 -0.00 -0.04 2.99 2.89 2d0vE1 LYS 59 HE3 -0.03 -0.02 -0.02 -0.04 2.99 2.87 2d0vE1 LYS 60 H -0.12 0.31 -0.37 -0.55 8.42 7.70 2d0vE1 LYS 60 HA -0.10 0.08 0.52 -0.75 4.32 4.07 2d0vE1 LYS 60 HB2 -0.19 0.07 0.11 -0.04 1.87 1.82 2d0vE1 LYS 60 HB3 -0.14 -0.05 -0.05 -0.04 1.79 1.52 2d0vE1 LYS 60 HG2 -0.06 -0.05 0.01 -0.04 1.46 1.32 2d0vE1 LYS 60 HG3 -0.07 -0.02 -0.03 -0.04 1.46 1.31 2d0vE1 LYS 60 HD2 -0.06 0.15 -0.10 -0.04 1.69 1.63 2d0vE1 LYS 60 HD3 -0.07 -0.04 -0.03 -0.04 1.68 1.49 2d0vE1 LYS 60 HE2 -0.03 -0.03 -0.01 -0.04 2.99 2.88 2d0vE1 LYS 60 HE3 -0.03 -0.01 -0.01 -0.04 2.99 2.91 2d0vE1 THR 61 H -0.19 0.38 -0.05 -0.55 8.28 7.87 2d0vE1 THR 61 HA -0.10 0.14 0.74 -0.75 4.39 4.42 2d0vE1 THR 61 HB -0.04 -0.08 0.12 -0.04 4.32 4.27 2d0vE1 THR 61 HG23 -0.42 -0.03 0.02 -0.04 1.22 0.74 2d0vE1 GLY 62 H -0.14 0.41 -0.15 -0.55 8.43 8.01 2d0vE1 GLY 62 HA2 -0.20 0.04 0.29 -0.51 4.01 3.63 2d0vE1 GLY 62 HA3 -0.04 0.05 0.57 -0.51 4.01 4.08 2d0vE1 LYS 63 H 0.24 0.25 -0.05 -0.55 8.42 8.31 2d0vE1 LYS 63 HA 0.48 0.07 0.70 -0.75 4.32 4.80 2d0vE1 LYS 63 HB2 0.20 -0.02 -0.04 -0.04 1.87 1.96 2d0vE1 LYS 63 HB3 0.16 0.10 -0.30 -0.04 1.79 1.71 2d0vE1 LYS 63 HG2 0.15 -0.01 -0.13 -0.04 1.46 1.43 2d0vE1 LYS 63 HG3 0.23 -0.03 -0.26 -0.04 1.46 1.36 2d0vE1 LYS 63 HD2 0.12 -0.04 -0.11 -0.04 1.69 1.62 2d0vE1 LYS 63 HD3 0.10 0.05 -0.09 -0.04 1.68 1.70 2d0vE1 LYS 63 HE2 0.11 -0.04 -0.04 -0.04 2.99 2.98 2d0vE1 LYS 63 HE3 0.10 0.05 -0.03 -0.04 2.99 3.08 2d0vE1 TRP 64 H 0.31 0.14 0.12 -0.55 7.97 7.99 2d0vE1 TRP 64 HA 0.10 0.16 0.59 -0.75 4.62 4.71 2d0vE1 TRP 64 HB2 -0.79 0.00 0.05 -0.04 3.23 2.45 2d0vE1 TRP 64 HB3 -0.20 -0.03 0.13 -0.04 3.23 3.08 2d0vE1 TRP 64 HD1 0.02 -0.10 -0.39 -0.04 7.22 6.71 2d0vE1 TRP 64 HE1 0.11 -0.02 -0.13 -0.04 10.20 10.12 2d0vE1 TRP 64 HE3 -0.69 -0.02 -0.06 -0.04 7.59 6.78 2d0vE1 TRP 64 HZ2 -0.01 -0.01 -0.03 -0.04 7.44 7.35 2d0vE1 TRP 64 HZ3 0.04 -0.01 -0.06 -0.04 7.13 7.06 2d0vE1 TRP 64 HH2 0.00 0.02 -0.03 -0.04 7.19 7.14 2d0vE1 VAL 65 H -0.27 0.29 0.18 -0.55 8.24 7.89 2d0vE1 VAL 65 HA 0.10 0.12 0.87 -0.75 4.13 4.46 2d0vE1 VAL 65 HB -0.25 0.04 0.01 -0.04 2.12 1.88 2d0vE1 VAL 65 HG13 -0.04 -0.03 -0.06 -0.04 0.97 0.80 2d0vE1 VAL 65 HG23 0.03 0.04 -0.16 -0.04 0.95 0.82 2d0vE1 TYR 66 H 0.19 0.07 0.12 -0.55 8.29 8.11 2d0vE1 TYR 66 HA 0.02 0.16 0.46 -0.75 4.56 4.44 2d0vE1 TYR 66 HB2 0.19 0.01 0.02 -0.04 3.06 3.24 2d0vE1 TYR 66 HB3 0.06 -0.06 0.08 -0.04 2.98 3.02 2d0vE1 TYR 66 HD2 0.16 -0.02 -0.13 -0.04 7.15 7.11 2d0vE1 TYR 66 HE2 0.07 -0.01 -0.05 -0.04 6.85 6.81 2d0vE1 ASP 67 H 0.11 -0.04 0.05 -0.55 8.40 7.96 2d0vE1 ASP 67 HA 0.03 -0.07 0.43 -0.75 4.63 4.26 2d0vE1 ASP 67 HB2 -0.02 -0.05 0.01 -0.04 2.71 2.61 2d0vE1 ASP 67 HB3 -0.10 0.08 -0.15 -0.04 2.70 2.49 2d0vE1 VAL 68 H -0.02 0.02 0.05 -0.55 8.24 7.74 2d0vE1 VAL 68 HA -0.06 0.08 0.01 -0.75 4.13 3.40 2d0vE1 VAL 68 HB -0.03 0.02 0.07 -0.04 2.12 2.15 2d0vE1 VAL 68 HG13 -0.02 0.01 0.04 -0.04 0.97 0.96 2d0vE1 VAL 68 HG23 0.01 -0.00 0.06 -0.04 0.95 0.97