============================================================================= 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. TYR 20 0.840 -14.838 0.521 -6.170 -99.200 -91.000 TRP 36 1.040 -6.904 -11.622 0.664 -99.200 -91.000 TRP6 36 1.020 -5.917 -13.351 -0.602 -99.200 -91.000 TYR 37 0.840 -7.568 -4.463 -3.063 -99.200 -91.000 HIS 46 0.900 -10.004 0.195 -0.505 -99.200 -91.000 TRP 47 1.040 -2.708 3.825 -4.099 -99.200 -91.000 TRP6 47 1.020 -1.289 1.946 -4.251 -99.200 -91.000 HIS 50 0.900 -4.207 -1.438 0.530 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d8qA1 GLY 1 HA2 -0.00 -0.08 0.17 -0.51 4.01 3.59 2d8qA1 GLY 1 HA3 -0.00 -0.02 0.18 -0.51 4.01 3.66 2d8qA1 SER 2 H -0.00 0.13 0.01 -0.55 8.46 8.05 2d8qA1 SER 2 HA -0.00 0.21 0.96 -0.75 4.49 4.91 2d8qA1 SER 2 HB2 -0.00 -0.03 0.18 -0.04 3.95 4.06 2d8qA1 SER 2 HB3 -0.00 -0.01 0.08 -0.04 3.93 3.96 2d8qA1 SER 3 H -0.00 0.35 0.02 -0.55 8.46 8.29 2d8qA1 SER 3 HA -0.00 0.15 0.70 -0.75 4.49 4.59 2d8qA1 SER 3 HB2 -0.00 0.00 -0.28 -0.04 3.95 3.63 2d8qA1 SER 3 HB3 -0.00 0.01 -0.09 -0.04 3.93 3.81 2d8qA1 GLY 4 H -0.00 0.14 -0.02 -0.55 8.43 8.00 2d8qA1 GLY 4 HA2 -0.00 0.05 0.40 -0.51 4.01 3.94 2d8qA1 GLY 4 HA3 -0.00 0.10 0.41 -0.51 4.01 4.01 2d8qA1 SER 5 H -0.00 0.23 0.11 -0.55 8.46 8.25 2d8qA1 SER 5 HA -0.00 0.19 0.86 -0.75 4.49 4.78 2d8qA1 SER 5 HB2 -0.00 -0.00 -0.14 -0.04 3.95 3.77 2d8qA1 SER 5 HB3 -0.00 -0.01 0.05 -0.04 3.93 3.93 2d8qA1 SER 6 H -0.00 0.27 0.06 -0.55 8.46 8.24 2d8qA1 SER 6 HA -0.00 0.04 0.59 -0.75 4.49 4.36 2d8qA1 SER 6 HB2 -0.00 0.07 -0.30 -0.04 3.95 3.68 2d8qA1 SER 6 HB3 -0.00 0.02 0.03 -0.04 3.93 3.94 2d8qA1 GLY 7 H -0.00 0.12 0.06 -0.55 8.43 8.06 2d8qA1 GLY 7 HA2 -0.00 0.07 0.38 -0.51 4.01 3.95 2d8qA1 GLY 7 HA3 -0.00 0.12 0.47 -0.51 4.01 4.09 2d8qA1 LEU 8 H -0.00 0.11 0.07 -0.55 8.37 8.00 2d8qA1 LEU 8 HA -0.00 0.30 0.88 -0.75 4.35 4.77 2d8qA1 LEU 8 HB2 -0.00 0.05 0.17 -0.04 1.64 1.83 2d8qA1 LEU 8 HB3 -0.00 0.02 0.01 -0.04 1.64 1.62 2d8qA1 LEU 8 HG -0.00 -0.12 0.07 -0.04 1.64 1.55 2d8qA1 LEU 8 HD13 -0.00 0.01 0.01 -0.04 0.93 0.91 2d8qA1 LEU 8 HD23 -0.00 0.01 0.02 -0.04 0.89 0.87 2d8qA1 GLU 9 H -0.00 0.10 -0.34 -0.55 8.60 7.82 2d8qA1 GLU 9 HA -0.00 -0.00 0.40 -0.75 4.29 3.93 2d8qA1 GLU 9 HB2 -0.00 0.07 -0.07 -0.04 2.09 2.05 2d8qA1 GLU 9 HB3 -0.00 -0.03 0.04 -0.04 1.99 1.96 2d8qA1 GLU 9 HG2 -0.00 -0.03 -0.01 -0.04 2.34 2.25 2d8qA1 GLU 9 HG3 -0.00 0.03 0.01 -0.04 2.34 2.34 2d8qA1 ALA 10 H -0.00 0.10 0.23 -0.55 8.40 8.17 2d8qA1 ALA 10 HA -0.00 0.14 0.77 -0.75 4.34 4.50 2d8qA1 ALA 10 HB3 -0.00 0.01 0.07 -0.04 1.41 1.44 2d8qA1 VAL 11 H -0.01 0.26 0.15 -0.55 8.24 8.10 2d8qA1 VAL 11 HA -0.01 0.11 0.79 -0.75 4.13 4.27 2d8qA1 VAL 11 HB -0.01 -0.00 -0.03 -0.04 2.12 2.04 2d8qA1 VAL 11 HG13 -0.01 0.03 -0.11 -0.04 0.97 0.85 2d8qA1 VAL 11 HG23 -0.01 0.07 -0.30 -0.04 0.95 0.67 2d8qA1 ALA 12 H -0.01 0.13 0.12 -0.55 8.40 8.09 2d8qA1 ALA 12 HA -0.01 0.16 0.77 -0.75 4.34 4.50 2d8qA1 ALA 12 HB3 -0.02 0.02 0.06 -0.04 1.41 1.43 2d8qA1 PRO 13 HA -0.02 0.06 0.41 -0.51 4.44 4.37 2d8qA1 PRO 13 HB2 -0.04 0.06 -0.06 -0.04 2.28 2.21 2d8qA1 PRO 13 HB3 -0.02 0.03 0.09 -0.04 2.02 2.08 2d8qA1 PRO 13 HG2 -0.03 0.00 0.02 -0.04 2.03 1.99 2d8qA1 PRO 13 HG3 -0.02 0.04 0.07 -0.04 2.03 2.08 2d8qA1 PRO 13 HD2 -0.02 0.05 0.24 -0.04 3.68 3.91 2d8qA1 PRO 13 HD3 -0.01 0.21 0.24 -0.04 3.65 4.05 2d8qA1 GLU 14 H -0.05 0.14 0.16 -0.55 8.60 8.30 2d8qA1 GLU 14 HA -0.06 0.15 0.93 -0.75 4.29 4.55 2d8qA1 GLU 14 HB2 -0.06 -0.04 0.09 -0.04 2.09 2.05 2d8qA1 GLU 14 HB3 -0.07 0.09 0.01 -0.04 1.99 1.98 2d8qA1 GLU 14 HG2 -0.04 0.07 -0.23 -0.04 2.34 2.10 2d8qA1 GLU 14 HG3 -0.04 -0.02 -0.02 -0.04 2.34 2.23 2d8qA1 ARG 15 H -0.09 0.09 0.13 -0.55 8.46 8.04 2d8qA1 ARG 15 HA -0.20 0.08 0.45 -0.75 4.34 3.92 2d8qA1 ARG 15 HB2 -0.12 -0.03 0.11 -0.04 1.90 1.82 2d8qA1 ARG 15 HB3 -0.19 0.04 0.09 -0.04 1.80 1.70 2d8qA1 ARG 15 HG2 -0.12 0.00 0.04 -0.04 1.67 1.55 2d8qA1 ARG 15 HG3 -0.09 -0.01 0.01 -0.04 1.67 1.54 2d8qA1 ARG 15 HD2 -0.06 0.01 0.02 -0.04 3.22 3.15 2d8qA1 ARG 15 HD3 -0.07 -0.01 0.04 -0.04 3.22 3.15 2d8qA1 PRO 16 HA -0.48 0.13 0.42 -0.51 4.44 4.00 2d8qA1 PRO 16 HB2 -1.37 -0.06 0.01 -0.04 2.28 0.82 2d8qA1 PRO 16 HB3 -2.08 0.09 0.10 -0.04 2.02 0.09 2d8qA1 PRO 16 HG2 -0.79 -0.14 0.07 -0.04 2.03 1.12 2d8qA1 PRO 16 HG3 -1.78 0.09 0.07 -0.04 2.03 0.36 2d8qA1 PRO 16 HD2 -0.38 0.05 0.22 -0.04 3.68 3.53 2d8qA1 PRO 16 HD3 -0.51 0.20 0.20 -0.04 3.65 3.50 2d8qA1 ARG 17 H -0.21 0.26 0.17 -0.55 8.46 8.12 2d8qA1 ARG 17 HA -0.07 0.00 0.45 -0.75 4.34 3.98 2d8qA1 ARG 17 HB2 -0.03 -0.00 -0.11 -0.04 1.90 1.71 2d8qA1 ARG 17 HB3 -0.09 0.14 -0.30 -0.04 1.80 1.51 2d8qA1 ARG 17 HG2 -0.04 0.10 -0.22 -0.04 1.67 1.47 2d8qA1 ARG 17 HG3 -0.04 0.02 -0.06 -0.04 1.67 1.55 2d8qA1 ARG 17 HD2 -0.13 -0.21 -0.06 -0.04 3.22 2.77 2d8qA1 ARG 17 HD3 -0.06 -0.00 -0.04 -0.04 3.22 3.08 2d8qA1 CYS 18 H 0.02 0.34 -0.11 -0.55 8.50 8.20 2d8qA1 CYS 18 HA 0.03 0.17 0.31 -0.75 4.58 4.34 2d8qA1 CYS 18 HB2 0.12 0.31 0.09 -0.04 2.97 3.44 2d8qA1 CYS 18 HB3 0.11 -0.24 0.07 -0.04 2.97 2.87 2d8qA1 ALA 19 H 0.16 0.06 0.28 -0.55 8.40 8.35 2d8qA1 ALA 19 HA -0.03 0.31 0.85 -0.75 4.34 4.72 2d8qA1 ALA 19 HB3 0.00 0.05 0.13 -0.04 1.41 1.55 2d8qA1 TYR 20 H 0.26 -0.23 0.11 -0.55 8.29 7.88 2d8qA1 TYR 20 HA -0.01 0.35 0.94 -0.75 4.56 5.08 2d8qA1 TYR 20 HB2 0.13 0.00 0.05 -0.04 3.06 3.19 2d8qA1 TYR 20 HB3 0.09 -0.13 0.12 -0.04 2.98 3.03 2d8qA1 TYR 20 HD2 0.08 -0.02 -0.20 -0.04 7.15 6.97 2d8qA1 TYR 20 HE2 0.05 0.03 -0.04 -0.04 6.85 6.85 2d8qA1 CYS 21 H 0.23 -0.15 0.11 -0.55 8.50 8.15 2d8qA1 CYS 21 HA 0.14 0.37 0.83 -0.75 4.58 5.16 2d8qA1 CYS 21 HB2 0.09 0.12 0.13 -0.04 2.97 3.27 2d8qA1 CYS 21 HB3 0.14 0.02 -0.01 -0.04 2.97 3.08 2d8qA1 SER 22 H 0.08 -0.06 -0.43 -0.55 8.46 7.51 2d8qA1 SER 22 HA 0.02 0.26 0.21 -0.75 4.49 4.23 2d8qA1 SER 22 HB2 -0.01 0.02 0.11 -0.04 3.95 4.04 2d8qA1 SER 22 HB3 -0.00 0.07 -0.13 -0.04 3.93 3.83 2d8qA1 ALA 23 H 0.06 -0.25 -0.62 -0.55 8.40 7.05 2d8qA1 ALA 23 HA 0.02 0.28 0.75 -0.75 4.34 4.63 2d8qA1 ALA 23 HB3 0.04 0.02 0.01 -0.04 1.41 1.44 2d8qA1 GLU 24 H 0.01 0.16 0.11 -0.55 8.60 8.33 2d8qA1 GLU 24 HA -0.02 0.06 0.32 -0.75 4.29 3.90 2d8qA1 GLU 24 HB2 0.02 -0.03 0.14 -0.04 2.09 2.17 2d8qA1 GLU 24 HB3 0.02 0.07 -0.05 -0.04 1.99 1.99 2d8qA1 GLU 24 HG2 -0.02 0.04 0.05 -0.04 2.34 2.37 2d8qA1 GLU 24 HG3 -0.01 -0.01 0.11 -0.04 2.34 2.39 2d8qA1 ALA 25 H -0.02 0.17 0.03 -0.55 8.40 8.04 2d8qA1 ALA 25 HA 0.15 -0.03 -0.23 -0.75 4.34 3.48 2d8qA1 ALA 25 HB3 0.19 -0.01 -0.31 -0.04 1.41 1.24 2d8qA1 SER 26 H 0.03 0.08 -0.01 -0.55 8.46 8.01 2d8qA1 SER 26 HA 0.21 0.01 0.28 -0.75 4.49 4.24 2d8qA1 SER 26 HB2 0.09 0.15 -0.27 -0.04 3.95 3.87 2d8qA1 SER 26 HB3 0.10 0.01 0.17 -0.04 3.93 4.16 2d8qA1 LYS 27 H 0.63 -0.04 -0.50 -0.55 8.42 7.95 2d8qA1 LYS 27 HA 0.13 0.12 0.65 -0.75 4.32 4.47 2d8qA1 LYS 27 HB2 0.15 0.29 -0.18 -0.04 1.87 2.09 2d8qA1 LYS 27 HB3 0.19 -0.05 -0.08 -0.04 1.79 1.81 2d8qA1 LYS 27 HG2 0.07 -0.06 -0.09 -0.04 1.46 1.34 2d8qA1 LYS 27 HG3 0.07 0.03 0.11 -0.04 1.46 1.63 2d8qA1 LYS 27 HD2 0.07 0.06 -0.05 -0.04 1.69 1.74 2d8qA1 LYS 27 HD3 0.11 -0.04 -0.32 -0.04 1.68 1.39 2d8qA1 LYS 27 HE2 0.04 0.07 -0.04 -0.04 2.99 3.02 2d8qA1 LYS 27 HE3 0.04 -0.14 -0.10 -0.04 2.99 2.75 2d8qA1 ARG 28 H -0.02 0.24 0.12 -0.55 8.46 8.24 2d8qA1 ARG 28 HA -0.40 0.39 0.96 -0.75 4.34 4.54 2d8qA1 ARG 28 HB2 -0.18 0.00 -0.01 -0.04 1.90 1.67 2d8qA1 ARG 28 HB3 -0.35 -0.01 0.04 -0.04 1.80 1.44 2d8qA1 ARG 28 HG2 -1.31 0.09 -0.13 -0.04 1.67 0.28 2d8qA1 ARG 28 HG3 -0.42 -0.14 -0.56 -0.04 1.67 0.51 2d8qA1 ARG 28 HD2 -0.13 -0.02 -0.09 -0.04 3.22 2.94 2d8qA1 ARG 28 HD3 -0.26 0.06 -0.05 -0.04 3.22 2.93 2d8qA1 CYS 29 H -0.12 0.26 0.15 -0.55 8.50 8.24 2d8qA1 CYS 29 HA 0.07 0.07 0.37 -0.75 4.58 4.34 2d8qA1 CYS 29 HB2 0.09 0.13 0.04 -0.04 2.97 3.20 2d8qA1 CYS 29 HB3 0.04 -0.20 0.23 -0.04 2.97 2.99 2d8qA1 SER 30 H 0.07 0.16 0.15 -0.55 8.46 8.29 2d8qA1 SER 30 HA 0.01 0.20 0.51 -0.75 4.49 4.46 2d8qA1 SER 30 HB2 0.04 -0.05 0.15 -0.04 3.95 4.05 2d8qA1 SER 30 HB3 0.03 0.05 0.22 -0.04 3.93 4.19 2d8qA1 ARG 31 H 0.06 -0.11 -0.93 -0.55 8.46 6.92 2d8qA1 ARG 31 HA 0.06 0.26 0.80 -0.75 4.34 4.72 2d8qA1 ARG 31 HB2 0.21 -0.05 -0.23 -0.04 1.90 1.78 2d8qA1 ARG 31 HB3 0.09 -0.05 -0.11 -0.04 1.80 1.69 2d8qA1 ARG 31 HG2 0.13 0.03 -0.12 -0.04 1.67 1.66 2d8qA1 ARG 31 HG3 0.07 0.02 -0.06 -0.04 1.67 1.66 2d8qA1 ARG 31 HD2 0.11 0.07 0.03 -0.04 3.22 3.38 2d8qA1 ARG 31 HD3 0.25 -0.05 -0.09 -0.04 3.22 3.29 2d8qA1 CYS 32 H 0.04 -0.26 0.06 -0.55 8.50 7.79 2d8qA1 CYS 32 HA -0.01 0.27 0.91 -0.75 4.58 4.99 2d8qA1 CYS 32 HB2 -0.03 0.20 0.09 -0.04 2.97 3.18 2d8qA1 CYS 32 HB3 -0.05 -0.02 -0.17 -0.04 2.97 2.69 2d8qA1 GLN 33 H -0.01 -0.20 0.20 -0.55 8.47 7.92 2d8qA1 GLN 33 HA -0.12 -0.02 0.38 -0.75 4.36 3.85 2d8qA1 GLN 33 HB2 -0.05 0.35 0.15 -0.04 2.15 2.56 2d8qA1 GLN 33 HB3 -0.10 -0.06 0.19 -0.04 2.02 2.01 2d8qA1 GLN 33 HG2 -0.04 -0.03 -0.10 -0.04 2.40 2.19 2d8qA1 GLN 33 HG3 -0.05 0.13 -0.04 -0.04 2.39 2.39 2d8qA1 GLN 33 HE21 -0.00 -0.05 -0.30 -0.04 6.97 6.58 2d8qA1 GLN 33 HE22 0.00 0.17 -0.67 -0.04 7.69 7.15 2d8qA1 ASN 34 H -0.04 -0.08 -0.10 -0.55 8.53 7.76 2d8qA1 ASN 34 HA -0.11 0.25 0.80 -0.75 4.76 4.95 2d8qA1 ASN 34 HB2 -0.03 0.14 -0.22 -0.04 2.88 2.73 2d8qA1 ASN 34 HB3 0.00 -0.03 0.04 -0.04 2.79 2.77 2d8qA1 ASN 34 HD21 -0.01 0.04 0.02 -0.04 7.03 7.03 2d8qA1 ASN 34 HD22 0.00 -0.02 0.03 -0.04 7.74 7.71 2d8qA1 GLU 35 H -0.27 0.11 0.06 -0.55 8.60 7.95 2d8qA1 GLU 35 HA -0.12 0.21 0.64 -0.75 4.29 4.28 2d8qA1 GLU 35 HB2 0.08 0.03 -0.29 -0.04 2.09 1.87 2d8qA1 GLU 35 HB3 -0.06 -0.12 -0.08 -0.04 1.99 1.69 2d8qA1 GLU 35 HG2 -0.25 -0.03 0.00 -0.04 2.34 2.03 2d8qA1 GLU 35 HG3 -0.44 -0.05 0.16 -0.04 2.34 1.97 2d8qA1 TRP 36 H -0.19 0.23 0.18 -0.55 7.97 7.65 2d8qA1 TRP 36 HA -0.08 0.42 0.99 -0.75 4.62 5.20 2d8qA1 TRP 36 HB2 -0.17 0.12 0.11 -0.04 3.23 3.25 2d8qA1 TRP 36 HB3 -0.09 -0.11 -0.05 -0.04 3.23 2.92 2d8qA1 TRP 36 HD1 -0.07 0.02 -0.07 -0.04 7.22 7.06 2d8qA1 TRP 36 HE1 -0.02 0.06 -0.08 -0.04 10.20 10.11 2d8qA1 TRP 36 HE3 -0.01 -0.21 0.07 -0.04 7.59 7.40 2d8qA1 TRP 36 HZ2 -0.00 0.03 -0.05 -0.04 7.44 7.38 2d8qA1 TRP 36 HZ3 0.01 -0.07 -0.16 -0.04 7.13 6.87 2d8qA1 TRP 36 HH2 0.00 0.02 -0.08 -0.04 7.19 7.09 2d8qA1 TYR 37 H 0.29 0.41 0.03 -0.55 8.29 8.47 2d8qA1 TYR 37 HA 0.13 -0.10 0.58 -0.75 4.56 4.41 2d8qA1 TYR 37 HB2 0.06 0.05 -0.28 -0.04 3.06 2.86 2d8qA1 TYR 37 HB3 0.08 -0.09 -0.00 -0.04 2.98 2.92 2d8qA1 TYR 37 HD2 0.04 -0.18 -0.17 -0.04 7.15 6.80 2d8qA1 TYR 37 HE2 -0.08 -0.04 -0.06 -0.04 6.85 6.62 2d8qA1 CYS 38 H 0.23 -0.10 0.14 -0.55 8.50 8.23 2d8qA1 CYS 38 HA 0.12 0.55 0.72 -0.75 4.58 5.22 2d8qA1 CYS 38 HB2 0.07 0.13 -0.03 -0.04 2.97 3.09 2d8qA1 CYS 38 HB3 0.09 -0.07 -0.16 -0.04 2.97 2.80 2d8qA1 CYS 39 H 0.12 -0.04 0.10 -0.55 8.50 8.13 2d8qA1 CYS 39 HA 0.06 0.32 0.57 -0.75 4.58 4.77 2d8qA1 CYS 39 HB2 0.03 -0.06 -0.07 -0.04 2.97 2.83 2d8qA1 CYS 39 HB3 0.01 -0.17 0.10 -0.04 2.97 2.86 2d8qA1 ARG 40 H 0.01 0.30 0.12 -0.55 8.46 8.33 2d8qA1 ARG 40 HA -0.03 0.08 0.36 -0.75 4.34 3.99 2d8qA1 ARG 40 HB2 -0.05 0.06 0.04 -0.04 1.90 1.91 2d8qA1 ARG 40 HB3 -0.01 0.08 0.10 -0.04 1.80 1.93 2d8qA1 ARG 40 HG2 -0.04 0.01 -0.18 -0.04 1.67 1.42 2d8qA1 ARG 40 HG3 -0.04 0.10 -0.03 -0.04 1.67 1.66 2d8qA1 ARG 40 HD2 -0.01 0.06 0.10 -0.04 3.22 3.34 2d8qA1 ARG 40 HD3 -0.01 -0.18 0.11 -0.04 3.22 3.09 2d8qA1 GLU 41 H -0.02 0.08 -0.28 -0.55 8.60 7.84 2d8qA1 GLU 41 HA -0.06 0.13 0.31 -0.75 4.29 3.92 2d8qA1 GLU 41 HB2 -0.04 -0.08 0.04 -0.04 2.09 1.97 2d8qA1 GLU 41 HB3 -0.08 0.07 -0.07 -0.04 1.99 1.87 2d8qA1 GLU 41 HG2 -0.05 0.06 0.02 -0.04 2.34 2.34 2d8qA1 GLU 41 HG3 -0.03 -0.02 0.03 -0.04 2.34 2.27 2d8qA1 CYS 42 H -0.04 0.11 -0.22 -0.55 8.50 7.80 2d8qA1 CYS 42 HA -0.17 0.12 0.46 -0.75 4.58 4.24 2d8qA1 CYS 42 HB2 0.09 0.01 0.17 -0.04 2.97 3.21 2d8qA1 CYS 42 HB3 0.19 -0.04 0.06 -0.04 2.97 3.14 2d8qA1 GLN 43 H -0.13 0.28 -0.15 -0.55 8.47 7.93 2d8qA1 GLN 43 HA -0.69 0.01 0.22 -0.75 4.36 3.14 2d8qA1 GLN 43 HB2 -0.28 -0.04 -0.00 -0.04 2.15 1.79 2d8qA1 GLN 43 HB3 -0.10 0.13 0.11 -0.04 2.02 2.12 2d8qA1 GLN 43 HG2 0.22 0.07 -0.30 -0.04 2.40 2.35 2d8qA1 GLN 43 HG3 -0.21 -0.04 -0.09 -0.04 2.39 2.01 2d8qA1 GLN 43 HE21 0.20 -0.03 -0.08 -0.04 6.97 7.02 2d8qA1 GLN 43 HE22 0.14 -0.04 -0.05 -0.04 7.69 7.70 2d8qA1 VAL 44 H -0.06 0.54 -0.32 -0.55 8.24 7.86 2d8qA1 VAL 44 HA -0.03 0.03 0.36 -0.75 4.13 3.74 2d8qA1 VAL 44 HB -0.06 0.11 0.09 -0.04 2.12 2.22 2d8qA1 VAL 44 HG13 -0.11 -0.01 -0.04 -0.04 0.97 0.77 2d8qA1 VAL 44 HG23 -0.14 0.03 -0.02 -0.04 0.95 0.77 2d8qA1 LYS 45 H 0.00 0.29 -0.14 -0.55 8.42 8.01 2d8qA1 LYS 45 HA 0.10 0.04 0.47 -0.75 4.32 4.18 2d8qA1 LYS 45 HB2 -0.06 0.01 0.30 -0.04 1.87 2.08 2d8qA1 LYS 45 HB3 0.23 -0.02 0.04 -0.04 1.79 2.00 2d8qA1 LYS 45 HG2 -0.02 0.00 0.06 -0.04 1.46 1.46 2d8qA1 LYS 45 HG3 -0.09 0.10 0.10 -0.04 1.46 1.53 2d8qA1 LYS 45 HD2 -0.66 -0.11 -0.02 -0.04 1.69 0.85 2d8qA1 LYS 45 HD3 -0.51 0.01 -0.00 -0.04 1.68 1.14 2d8qA1 LYS 45 HE2 -0.22 -0.01 -0.04 -0.04 2.99 2.68 2d8qA1 LYS 45 HE3 -0.12 0.03 -0.02 -0.04 2.99 2.84 2d8qA1 HIS 46 H 0.28 0.65 -0.01 -0.55 8.41 8.79 2d8qA1 HIS 46 HA 0.20 0.09 0.60 -0.75 4.63 4.77 2d8qA1 HIS 46 HB2 0.32 -0.01 0.04 -0.04 3.26 3.58 2d8qA1 HIS 46 HB3 0.22 -0.01 0.05 -0.04 3.20 3.42 2d8qA1 HIS 46 HD2 0.10 0.03 0.06 -0.04 6.97 7.11 2d8qA1 HIS 46 HE1 0.15 0.06 0.06 -0.04 7.75 7.98 2d8qA1 TRP 47 H 0.28 0.47 -0.93 -0.55 7.97 7.23 2d8qA1 TRP 47 HA -0.04 0.06 0.73 -0.75 4.62 4.62 2d8qA1 TRP 47 HB2 -0.05 0.19 0.12 -0.04 3.23 3.45 2d8qA1 TRP 47 HB3 -0.01 0.19 0.14 -0.04 3.23 3.51 2d8qA1 TRP 47 HD1 -0.01 0.02 -0.32 -0.04 7.22 6.87 2d8qA1 TRP 47 HE1 -0.02 0.02 -0.06 -0.04 10.20 10.11 2d8qA1 TRP 47 HE3 -0.04 0.05 -0.15 -0.04 7.59 7.41 2d8qA1 TRP 47 HZ2 -0.01 0.04 -0.05 -0.04 7.44 7.38 2d8qA1 TRP 47 HZ3 0.01 -0.10 -0.11 -0.04 7.13 6.89 2d8qA1 TRP 47 HH2 0.00 -0.00 -0.08 -0.04 7.19 7.07 2d8qA1 GLU 48 H 0.23 0.27 0.10 -0.55 8.60 8.65 2d8qA1 GLU 48 HA 0.16 0.09 0.38 -0.75 4.29 4.16 2d8qA1 GLU 48 HB2 0.09 0.03 0.06 -0.04 2.09 2.23 2d8qA1 GLU 48 HB3 0.14 0.05 0.17 -0.04 1.99 2.31 2d8qA1 GLU 48 HG2 0.15 0.04 0.18 -0.04 2.34 2.67 2d8qA1 GLU 48 HG3 0.10 -0.00 -0.07 -0.04 2.34 2.32 2d8qA1 LYS 49 H 0.00 0.02 -0.43 -0.55 8.42 7.45 2d8qA1 LYS 49 HA -0.03 0.19 0.65 -0.75 4.32 4.37 2d8qA1 LYS 49 HB2 0.12 0.00 0.03 -0.04 1.87 1.99 2d8qA1 LYS 49 HB3 0.05 -0.06 0.08 -0.04 1.79 1.82 2d8qA1 LYS 49 HG2 0.11 0.01 -0.12 -0.04 1.46 1.42 2d8qA1 LYS 49 HG3 0.04 0.03 0.01 -0.04 1.46 1.49 2d8qA1 LYS 49 HD2 0.07 0.02 -0.01 -0.04 1.69 1.73 2d8qA1 LYS 49 HD3 0.11 -0.01 -0.00 -0.04 1.68 1.73 2d8qA1 LYS 49 HE2 0.33 -0.03 0.01 -0.04 2.99 3.26 2d8qA1 LYS 49 HE3 0.20 0.01 -0.01 -0.04 2.99 3.15 2d8qA1 HIS 50 H -0.46 0.19 -0.05 -0.55 8.41 7.54 2d8qA1 HIS 50 HA -0.21 0.01 0.34 -0.75 4.63 4.01 2d8qA1 HIS 50 HB2 -0.46 -0.01 0.18 -0.04 3.26 2.92 2d8qA1 HIS 50 HB3 -0.47 0.16 0.25 -0.04 3.20 3.10 2d8qA1 HIS 50 HD2 -0.57 0.04 -0.13 -0.04 6.97 6.27 2d8qA1 HIS 50 HE1 -0.03 0.01 -0.17 -0.04 7.75 7.51 2d8qA1 GLY 51 H -0.52 0.45 -0.46 -0.55 8.43 7.35 2d8qA1 GLY 51 HA2 -0.96 -0.08 0.30 -0.51 4.01 2.77 2d8qA1 GLY 51 HA3 -0.59 0.11 0.23 -0.51 4.01 3.25 2d8qA1 LYS 52 H -0.23 0.35 -0.20 -0.55 8.42 7.79 2d8qA1 LYS 52 HA -0.14 0.00 0.37 -0.75 4.32 3.80 2d8qA1 LYS 52 HB2 -0.11 0.09 0.13 -0.04 1.87 1.95 2d8qA1 LYS 52 HB3 -0.08 -0.04 -0.01 -0.04 1.79 1.62 2d8qA1 LYS 52 HG2 -0.07 -0.03 0.07 -0.04 1.46 1.39 2d8qA1 LYS 52 HG3 -0.07 0.08 0.13 -0.04 1.46 1.56 2d8qA1 LYS 52 HD2 -0.03 -0.03 0.04 -0.04 1.69 1.63 2d8qA1 LYS 52 HD3 -0.04 -0.02 0.02 -0.04 1.68 1.61 2d8qA1 LYS 52 HE2 -0.04 0.02 0.01 -0.04 2.99 2.94 2d8qA1 LYS 52 HE3 -0.03 -0.01 0.02 -0.04 2.99 2.93 2d8qA1 THR 53 H -0.25 0.20 -0.18 -0.55 8.28 7.50 2d8qA1 THR 53 HA -0.12 0.00 0.41 -0.75 4.39 3.93 2d8qA1 THR 53 HB -0.22 0.02 0.09 -0.04 4.32 4.17 2d8qA1 THR 53 HG23 -0.03 -0.02 -0.01 -0.04 1.22 1.12 2d8qA1 CYS 54 H -0.61 0.59 -0.19 -0.55 8.50 7.74 2d8qA1 CYS 54 HA -0.29 -0.14 0.36 -0.75 4.58 3.76 2d8qA1 CYS 54 HB2 -1.07 -0.09 -0.08 -0.04 2.97 1.69 2d8qA1 CYS 54 HB3 -0.51 0.17 0.09 -0.04 2.97 2.68 2d8qA1 VAL 55 H -0.11 0.10 0.16 -0.55 8.24 7.84 2d8qA1 VAL 55 HA -0.08 0.13 0.84 -0.75 4.13 4.27 2d8qA1 VAL 55 HB -0.07 0.13 -0.10 -0.04 2.12 2.04 2d8qA1 VAL 55 HG13 -0.05 0.00 0.07 -0.04 0.97 0.95 2d8qA1 VAL 55 HG23 -0.04 0.00 -0.14 -0.04 0.95 0.73 2d8qA1 LEU 56 H -0.04 0.13 0.07 -0.55 8.37 7.99 2d8qA1 LEU 56 HA -0.01 0.10 0.37 -0.75 4.35 4.06 2d8qA1 LEU 56 HB2 -0.01 -0.02 0.18 -0.04 1.64 1.75 2d8qA1 LEU 56 HB3 -0.01 -0.01 0.04 -0.04 1.64 1.62 2d8qA1 LEU 56 HG 0.01 0.06 0.05 -0.04 1.64 1.71 2d8qA1 LEU 56 HD13 0.00 -0.01 0.04 -0.04 0.93 0.93 2d8qA1 LEU 56 HD23 0.00 -0.01 0.01 -0.04 0.89 0.85 2d8qA1 ALA 57 H -0.01 0.21 0.29 -0.55 8.40 8.34 2d8qA1 ALA 57 HA -0.01 0.07 0.95 -0.75 4.34 4.59 2d8qA1 ALA 57 HB3 -0.02 0.06 0.11 -0.04 1.41 1.52 2d8qA1 ALA 58 H -0.01 0.10 0.06 -0.55 8.40 8.01 2d8qA1 ALA 58 HA -0.00 0.02 0.41 -0.75 4.34 4.02 2d8qA1 ALA 58 HB3 -0.00 0.02 0.06 -0.04 1.41 1.45 2d8qA1 GLN 59 H -0.01 0.03 0.13 -0.55 8.47 8.08 2d8qA1 GLN 59 HA -0.01 0.05 0.36 -0.75 4.36 4.00 2d8qA1 GLN 59 HB2 -0.00 -0.04 0.11 -0.04 2.15 2.17 2d8qA1 GLN 59 HB3 -0.00 0.06 -0.02 -0.04 2.02 2.02 2d8qA1 GLN 59 HG2 -0.01 -0.04 0.07 -0.04 2.40 2.39 2d8qA1 GLN 59 HG3 -0.00 -0.01 0.02 -0.04 2.39 2.35 2d8qA1 GLN 59 HE21 -0.01 -0.01 -0.02 -0.04 6.97 6.89 2d8qA1 GLN 59 HE22 -0.02 0.01 -0.02 -0.04 7.69 7.62 2d8qA1 GLY 60 H -0.01 0.10 0.05 -0.55 8.43 8.02 2d8qA1 GLY 60 HA2 -0.00 0.21 0.87 -0.51 4.01 4.58 2d8qA1 GLY 60 HA3 -0.00 -0.04 0.39 -0.51 4.01 3.85 2d8qA1 ASP 61 H 0.00 0.11 0.13 -0.55 8.40 8.10 2d8qA1 ASP 61 HA 0.01 0.04 0.47 -0.75 4.63 4.40 2d8qA1 ASP 61 HB2 0.01 -0.02 0.16 -0.04 2.71 2.82 2d8qA1 ASP 61 HB3 0.01 0.05 -0.03 -0.04 2.70 2.69 2d8qA1 ARG 62 H 0.01 0.14 0.24 -0.55 8.46 8.29 2d8qA1 ARG 62 HA 0.01 0.13 0.90 -0.75 4.34 4.62 2d8qA1 ARG 62 HB2 0.01 -0.02 0.13 -0.04 1.90 1.98 2d8qA1 ARG 62 HB3 0.01 0.10 -0.00 -0.04 1.80 1.87 2d8qA1 ARG 62 HG2 0.00 0.05 -0.19 -0.04 1.67 1.49 2d8qA1 ARG 62 HG3 0.01 -0.01 -0.02 -0.04 1.67 1.60 2d8qA1 ARG 62 HD2 0.01 -0.04 0.08 -0.04 3.22 3.23 2d8qA1 ARG 62 HD3 0.01 -0.02 -0.01 -0.04 3.22 3.15 2d8qA1 ALA 63 H 0.02 0.10 0.13 -0.55 8.40 8.11 2d8qA1 ALA 63 HA 0.02 0.15 0.70 -0.75 4.34 4.46 2d8qA1 ALA 63 HB3 0.03 0.03 0.06 -0.04 1.41 1.48 2d8qA1 LYS 64 H 0.02 0.13 0.17 -0.55 8.42 8.18 2d8qA1 LYS 64 HA 0.01 0.19 0.90 -0.75 4.32 4.67 2d8qA1 LYS 64 HB2 0.01 0.04 0.06 -0.04 1.87 1.94 2d8qA1 LYS 64 HB3 0.01 0.01 0.04 -0.04 1.79 1.81 2d8qA1 LYS 64 HG2 0.01 0.01 -0.12 -0.04 1.46 1.32 2d8qA1 LYS 64 HG3 0.01 0.01 -0.01 -0.04 1.46 1.43 2d8qA1 LYS 64 HD2 0.01 0.00 0.11 -0.04 1.69 1.77 2d8qA1 LYS 64 HD3 0.01 -0.04 0.17 -0.04 1.68 1.79 2d8qA1 LYS 64 HE2 0.01 -0.00 0.04 -0.04 2.99 3.00 2d8qA1 LYS 64 HE3 0.01 0.00 0.02 -0.04 2.99 2.98 2d8qA1 SER 65 H 0.01 0.29 0.22 -0.55 8.46 8.44 2d8qA1 SER 65 HA 0.02 0.12 0.51 -0.75 4.49 4.38 2d8qA1 SER 65 HB2 0.02 0.00 -0.14 -0.04 3.95 3.79 2d8qA1 SER 65 HB3 0.02 -0.10 0.07 -0.04 3.93 3.89 2d8qA1 GLY 66 H 0.01 0.12 -0.00 -0.55 8.43 8.01 2d8qA1 GLY 66 HA2 0.01 0.07 0.47 -0.51 4.01 4.06 2d8qA1 GLY 66 HA3 0.01 0.05 0.43 -0.51 4.01 3.99 2d8qA1 PRO 67 HA 0.01 0.07 0.44 -0.51 4.44 4.44 2d8qA1 PRO 67 HB2 0.01 0.08 0.15 -0.04 2.28 2.48 2d8qA1 PRO 67 HB3 0.02 0.01 0.14 -0.04 2.02 2.14 2d8qA1 PRO 67 HG2 0.01 0.05 -0.04 -0.04 2.03 2.02 2d8qA1 PRO 67 HG3 0.02 0.04 0.04 -0.04 2.03 2.09 2d8qA1 PRO 67 HD2 0.01 0.14 0.13 -0.04 3.68 3.92 2d8qA1 PRO 67 HD3 0.02 0.07 0.09 -0.04 3.65 3.78 2d8qA1 SER 68 H 0.01 0.18 0.21 -0.55 8.46 8.31 2d8qA1 SER 68 HA 0.01 0.17 0.66 -0.75 4.49 4.57 2d8qA1 SER 68 HB2 0.01 -0.01 0.14 -0.04 3.95 4.05 2d8qA1 SER 68 HB3 0.01 0.12 -0.15 -0.04 3.93 3.87 2d8qA1 SER 69 H 0.01 0.24 0.19 -0.55 8.46 8.35 2d8qA1 SER 69 HA 0.01 0.14 0.85 -0.75 4.49 4.73 2d8qA1 SER 69 HB2 0.01 -0.02 -0.16 -0.04 3.95 3.74 2d8qA1 SER 69 HB3 0.01 0.06 -0.04 -0.04 3.93 3.91 2d8qA1 GLY 70 H 0.00 0.11 0.06 -0.55 8.43 8.06 2d8qA1 GLY 70 HA2 0.00 0.27 0.76 -0.51 4.01 4.54 2d8qA1 GLY 70 HA3 0.00 0.06 0.17 -0.51 4.01 3.74