============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. TYR 16 0.840 -5.155 -5.256 -10.642 -99.200 -91.000 TRP 18 1.040 -4.579 -1.002 -7.607 -99.200 -91.000 TRP6 18 1.020 -4.400 -3.111 -6.563 -99.200 -91.000 TYR 19 0.840 1.045 -6.480 -5.506 -99.200 -91.000 HIS 20 0.900 3.871 1.552 -5.228 -99.200 -91.000 HIS 30 0.900 10.440 8.402 -0.116 -99.200 -91.000 PHE 41 1.000 -5.500 3.015 -3.602 -99.200 -91.000 HIS 48 0.900 3.189 -11.676 10.504 -99.200 -91.000 TYR 52 0.840 -1.241 -9.668 -0.932 -99.200 -91.000 PHE 57 1.000 -0.381 12.399 3.248 -99.200 -91.000 HIS 70 0.900 1.209 2.048 7.448 -99.200 -91.000 TYR 71 0.840 -6.835 2.246 6.416 -99.200 -91.000 TRP 81 1.040 -7.888 -11.924 0.333 -99.200 -91.000 TRP6 81 1.020 -6.085 -12.491 1.744 -99.200 -91.000 TYR 82 0.840 -11.619 -9.313 7.884 -99.200 -91.000 HIS 87 0.900 -19.433 -4.049 2.778 -99.200 -91.000 PHE 89 1.000 -14.743 -6.307 -1.351 -99.200 -91.000 TRP 97 1.040 -14.906 -3.512 -9.199 -99.200 -91.000 TRP6 97 1.020 -14.203 -1.951 -10.822 -99.200 -91.000 TYR 98 0.840 -18.645 -3.118 -5.751 -99.200 -91.000 HIS 99 0.900 -13.000 -1.012 0.552 -99.200 -91.000 HIS 101 0.900 -17.023 3.778 -8.889 -99.200 -91.000 TYR 112 0.840 -5.345 12.854 -5.653 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dm0A1 GLY 1 HA2 -0.00 -0.05 0.19 -0.51 4.01 3.64 2dm0A1 GLY 1 HA3 0.00 -0.03 0.13 -0.51 4.01 3.60 2dm0A1 SER 2 H -0.01 0.16 0.04 -0.55 8.46 8.10 2dm0A1 SER 2 HA 0.00 0.15 0.82 -0.75 4.49 4.71 2dm0A1 SER 2 HB2 -0.03 0.06 -0.13 -0.04 3.95 3.81 2dm0A1 SER 2 HB3 -0.02 -0.00 0.13 -0.04 3.93 3.99 2dm0A1 SER 3 H 0.01 0.26 0.07 -0.55 8.46 8.25 2dm0A1 SER 3 HA 0.00 0.10 0.93 -0.75 4.49 4.77 2dm0A1 SER 3 HB2 0.00 -0.04 -0.13 -0.04 3.95 3.74 2dm0A1 SER 3 HB3 0.01 0.04 0.10 -0.04 3.93 4.04 2dm0A1 GLY 4 H 0.01 0.09 0.09 -0.55 8.43 8.07 2dm0A1 GLY 4 HA2 0.02 0.04 0.34 -0.51 4.01 3.90 2dm0A1 GLY 4 HA3 0.02 0.03 0.37 -0.51 4.01 3.92 2dm0A1 SER 5 H 0.02 0.12 0.15 -0.55 8.46 8.21 2dm0A1 SER 5 HA 0.01 0.22 0.87 -0.75 4.49 4.84 2dm0A1 SER 5 HB2 0.02 -0.04 -0.03 -0.04 3.95 3.87 2dm0A1 SER 5 HB3 0.02 0.02 0.06 -0.04 3.93 3.98 2dm0A1 SER 6 H 0.01 0.13 0.12 -0.55 8.46 8.17 2dm0A1 SER 6 HA 0.01 0.06 0.63 -0.75 4.49 4.43 2dm0A1 SER 6 HB2 0.01 -0.01 0.18 -0.04 3.95 4.09 2dm0A1 SER 6 HB3 0.01 0.01 0.01 -0.04 3.93 3.92 2dm0A1 GLY 7 H 0.01 0.12 0.21 -0.55 8.43 8.22 2dm0A1 GLY 7 HA2 0.00 -0.02 0.33 -0.51 4.01 3.82 2dm0A1 GLY 7 HA3 0.01 0.22 0.83 -0.51 4.01 4.56 2dm0A1 ASN 8 H 0.00 0.10 0.13 -0.55 8.53 8.22 2dm0A1 ASN 8 HA 0.01 0.09 0.65 -0.75 4.76 4.76 2dm0A1 ASN 8 HB2 -0.00 0.04 0.01 -0.04 2.88 2.88 2dm0A1 ASN 8 HB3 0.00 0.03 0.08 -0.04 2.79 2.86 2dm0A1 ASN 8 HD21 -0.00 0.02 0.09 -0.04 7.03 7.09 2dm0A1 ASN 8 HD22 -0.00 0.02 0.03 -0.04 7.74 7.75 2dm0A1 LYS 9 H 0.02 0.09 0.15 -0.55 8.42 8.12 2dm0A1 LYS 9 HA 0.03 0.12 0.56 -0.75 4.32 4.27 2dm0A1 LYS 9 HB2 0.05 -0.07 0.11 -0.04 1.87 1.91 2dm0A1 LYS 9 HB3 0.04 0.02 0.10 -0.04 1.79 1.91 2dm0A1 LYS 9 HG2 0.03 -0.06 0.09 -0.04 1.46 1.48 2dm0A1 LYS 9 HG3 0.02 0.18 -0.26 -0.04 1.46 1.36 2dm0A1 LYS 9 HD2 0.04 0.13 0.02 -0.04 1.69 1.83 2dm0A1 LYS 9 HD3 0.07 -0.09 0.02 -0.04 1.68 1.64 2dm0A1 LYS 9 HE2 0.12 -0.00 -0.00 -0.04 2.99 3.06 2dm0A1 LYS 9 HE3 0.07 0.00 0.03 -0.04 2.99 3.05 2dm0A1 ILE 10 H 0.03 0.12 0.14 -0.55 8.25 7.99 2dm0A1 ILE 10 HA 0.01 0.11 0.36 -0.75 4.18 3.91 2dm0A1 ILE 10 HB 0.04 -0.07 0.14 -0.04 1.89 1.96 2dm0A1 ILE 10 HG12 0.02 0.04 0.04 -0.04 1.49 1.55 2dm0A1 ILE 10 HG13 0.03 -0.02 0.12 -0.04 1.21 1.30 2dm0A1 ILE 10 HG23 0.02 0.00 -0.04 -0.04 0.93 0.87 2dm0A1 ILE 10 HD13 0.03 0.01 0.04 -0.04 0.88 0.92 2dm0A1 THR 11 H 0.04 0.01 -0.07 -0.55 8.28 7.72 2dm0A1 THR 11 HA 0.02 0.03 0.42 -0.75 4.39 4.10 2dm0A1 THR 11 HB 0.04 -0.00 0.06 -0.04 4.32 4.38 2dm0A1 THR 11 HG23 -0.05 -0.01 -0.12 -0.04 1.22 1.00 2dm0A1 ASN 12 H -0.03 0.17 0.19 -0.55 8.53 8.32 2dm0A1 ASN 12 HA -0.07 0.12 0.96 -0.75 4.76 5.02 2dm0A1 ASN 12 HB2 -0.10 0.01 0.17 -0.04 2.88 2.92 2dm0A1 ASN 12 HB3 -0.13 -0.09 0.02 -0.04 2.79 2.55 2dm0A1 ASN 12 HD21 -0.08 -0.06 -0.00 -0.04 7.03 6.85 2dm0A1 ASN 12 HD22 -0.04 0.04 -0.03 -0.04 7.74 7.67 2dm0A1 LEU 13 H -0.14 0.13 0.13 -0.55 8.37 7.94 2dm0A1 LEU 13 HA -0.05 0.22 0.92 -0.75 4.35 4.69 2dm0A1 LEU 13 HB2 -1.33 0.04 -0.01 -0.04 1.64 0.29 2dm0A1 LEU 13 HB3 -1.06 0.03 -0.05 -0.04 1.64 0.52 2dm0A1 LEU 13 HG -0.38 -0.04 -0.29 -0.04 1.64 0.90 2dm0A1 LEU 13 HD13 -1.13 0.02 -0.14 -0.04 0.93 -0.36 2dm0A1 LEU 13 HD23 -0.09 -0.01 -0.15 -0.04 0.89 0.60 2dm0A1 GLU 14 H 0.03 -0.01 0.15 -0.55 8.60 8.22 2dm0A1 GLU 14 HA 0.16 0.16 0.36 -0.75 4.29 4.22 2dm0A1 GLU 14 HB2 -0.03 0.10 0.03 -0.04 2.09 2.15 2dm0A1 GLU 14 HB3 0.09 -0.01 0.14 -0.04 1.99 2.17 2dm0A1 GLU 14 HG2 -0.02 -0.20 0.13 -0.04 2.34 2.21 2dm0A1 GLU 14 HG3 -0.07 0.08 -0.06 -0.04 2.34 2.24 2dm0A1 ILE 15 H -0.20 -0.10 -0.59 -0.55 8.25 6.82 2dm0A1 ILE 15 HA -0.19 0.05 0.33 -0.75 4.18 3.61 2dm0A1 ILE 15 HB -0.34 0.03 -0.02 -0.04 1.89 1.51 2dm0A1 ILE 15 HG12 -0.54 -0.14 -0.35 -0.04 1.49 0.43 2dm0A1 ILE 15 HG13 -1.31 0.05 -0.16 -0.04 1.21 -0.25 2dm0A1 ILE 15 HG23 -0.19 -0.02 -0.03 -0.04 0.93 0.65 2dm0A1 ILE 15 HD13 -0.55 0.00 -0.03 -0.04 0.88 0.26 2dm0A1 TYR 16 H -0.45 0.35 -0.29 -0.55 8.29 7.34 2dm0A1 TYR 16 HA -0.31 0.08 0.46 -0.75 4.56 4.03 2dm0A1 TYR 16 HB2 -1.25 0.11 0.05 -0.04 3.06 1.93 2dm0A1 TYR 16 HB3 -1.56 -0.24 0.16 -0.04 2.98 1.30 2dm0A1 TYR 16 HD2 -0.29 -0.00 0.08 -0.04 7.15 6.90 2dm0A1 TYR 16 HE2 0.03 0.01 0.05 -0.04 6.85 6.91 2dm0A1 GLU 17 H -0.47 0.00 0.19 -0.55 8.60 7.78 2dm0A1 GLU 17 HA -0.22 0.30 0.99 -0.75 4.29 4.61 2dm0A1 GLU 17 HB2 -0.08 -0.14 0.12 -0.04 2.09 1.96 2dm0A1 GLU 17 HB3 -0.08 0.11 0.02 -0.04 1.99 1.99 2dm0A1 GLU 17 HG2 -0.00 -0.24 0.15 -0.04 2.34 2.21 2dm0A1 GLU 17 HG3 0.05 0.17 -0.15 -0.04 2.34 2.37 2dm0A1 TRP 18 H -0.47 -0.00 0.12 -0.55 7.97 7.06 2dm0A1 TRP 18 HA -0.03 0.59 0.39 -0.75 4.62 4.81 2dm0A1 TRP 18 HB2 -0.10 -0.04 -0.02 -0.04 3.23 3.03 2dm0A1 TRP 18 HB3 -0.20 0.08 -0.06 -0.04 3.23 3.02 2dm0A1 TRP 18 HD1 0.10 0.09 0.01 -0.04 7.22 7.38 2dm0A1 TRP 18 HE1 -0.23 0.06 -0.01 -0.04 10.20 9.98 2dm0A1 TRP 18 HE3 0.16 0.01 -0.80 -0.04 7.59 6.92 2dm0A1 TRP 18 HZ2 -1.32 0.03 -0.01 -0.04 7.44 6.10 2dm0A1 TRP 18 HZ3 -0.09 -0.03 -0.21 -0.04 7.13 6.76 2dm0A1 TRP 18 HH2 -0.32 -0.08 -0.14 -0.04 7.19 6.61 2dm0A1 TYR 19 H -0.37 -0.03 -1.04 -0.55 8.29 6.30 2dm0A1 TYR 19 HA 0.28 0.16 0.72 -0.75 4.56 4.97 2dm0A1 TYR 19 HB2 -0.60 -0.07 -0.13 -0.04 3.06 2.21 2dm0A1 TYR 19 HB3 -0.48 0.14 -0.14 -0.04 2.98 2.45 2dm0A1 TYR 19 HD2 -0.01 0.12 -0.56 -0.04 7.15 6.65 2dm0A1 TYR 19 HE2 0.10 -0.05 -0.18 -0.04 6.85 6.69 2dm0A1 HIS 20 H 0.26 0.21 0.07 -0.55 8.41 8.41 2dm0A1 HIS 20 HA -0.18 0.08 0.54 -0.75 4.63 4.31 2dm0A1 HIS 20 HB2 0.01 -0.06 0.07 -0.04 3.26 3.24 2dm0A1 HIS 20 HB3 -0.05 -0.06 -0.06 -0.04 3.20 2.99 2dm0A1 HIS 20 HD2 0.01 0.04 -0.11 -0.04 6.97 6.87 2dm0A1 HIS 20 HE1 -0.02 0.14 -0.15 -0.04 7.75 7.68 2dm0A1 ARG 21 H -0.41 0.27 0.24 -0.55 8.46 8.01 2dm0A1 ARG 21 HA -0.21 0.04 0.80 -0.75 4.34 4.22 2dm0A1 ARG 21 HB2 -0.14 -0.08 0.09 -0.04 1.90 1.73 2dm0A1 ARG 21 HB3 -0.95 0.02 -0.03 -0.04 1.80 0.80 2dm0A1 ARG 21 HG2 -0.36 0.13 0.13 -0.04 1.67 1.52 2dm0A1 ARG 21 HG3 -0.16 0.02 -0.14 -0.04 1.67 1.35 2dm0A1 ARG 21 HD2 -0.02 -0.02 -0.01 -0.04 3.22 3.13 2dm0A1 ARG 21 HD3 0.01 -0.08 0.02 -0.04 3.22 3.13 2dm0A1 ASN 22 H -0.03 0.09 0.17 -0.55 8.53 8.21 2dm0A1 ASN 22 HA -0.01 0.02 0.35 -0.75 4.76 4.36 2dm0A1 ASN 22 HB2 -0.04 0.24 0.18 -0.04 2.88 3.21 2dm0A1 ASN 22 HB3 -0.02 -0.01 0.19 -0.04 2.79 2.91 2dm0A1 ASN 22 HD21 -0.02 0.02 0.02 -0.04 7.03 7.01 2dm0A1 ASN 22 HD22 -0.02 -0.01 -0.01 -0.04 7.74 7.66 2dm0A1 ILE 23 H 0.00 0.04 -0.05 -0.55 8.25 7.70 2dm0A1 ILE 23 HA 0.01 0.23 0.82 -0.75 4.18 4.47 2dm0A1 ILE 23 HB 0.03 -0.12 0.06 -0.04 1.89 1.81 2dm0A1 ILE 23 HG12 0.04 0.04 -0.11 -0.04 1.49 1.41 2dm0A1 ILE 23 HG13 0.04 -0.08 -0.47 -0.04 1.21 0.66 2dm0A1 ILE 23 HG23 0.05 0.05 -0.60 -0.04 0.93 0.38 2dm0A1 ILE 23 HD13 0.06 0.03 -0.15 -0.04 0.88 0.78 2dm0A1 THR 24 H 0.01 0.15 0.17 -0.55 8.28 8.07 2dm0A1 THR 24 HA 0.01 0.27 0.88 -0.75 4.39 4.80 2dm0A1 THR 24 HB 0.00 0.14 -0.11 -0.04 4.32 4.31 2dm0A1 THR 24 HG23 -0.00 -0.06 -0.04 -0.04 1.22 1.08 2dm0A1 ARG 25 H 0.00 0.22 0.13 -0.55 8.46 8.26 2dm0A1 ARG 25 HA 0.01 0.08 0.31 -0.75 4.34 3.99 2dm0A1 ARG 25 HB2 -0.04 0.04 0.15 -0.04 1.90 2.02 2dm0A1 ARG 25 HB3 -0.01 -0.04 0.10 -0.04 1.80 1.80 2dm0A1 ARG 25 HG2 -0.03 0.03 -0.12 -0.04 1.67 1.51 2dm0A1 ARG 25 HG3 -0.13 0.00 0.01 -0.04 1.67 1.51 2dm0A1 ARG 25 HD2 -0.19 0.04 -0.02 -0.04 3.22 3.00 2dm0A1 ARG 25 HD3 -0.10 -0.01 0.02 -0.04 3.22 3.08 2dm0A1 ASN 26 H 0.01 0.08 -0.21 -0.55 8.53 7.86 2dm0A1 ASN 26 HA 0.04 0.06 0.33 -0.75 4.76 4.44 2dm0A1 ASN 26 HB2 -0.01 -0.05 0.03 -0.04 2.88 2.81 2dm0A1 ASN 26 HB3 -0.01 0.08 -0.00 -0.04 2.79 2.82 2dm0A1 ASN 26 HD21 0.02 0.02 0.02 -0.04 7.03 7.05 2dm0A1 ASN 26 HD22 0.01 0.04 0.00 -0.04 7.74 7.75 2dm0A1 GLN 27 H 0.01 0.03 -0.22 -0.55 8.47 7.74 2dm0A1 GLN 27 HA 0.03 0.05 0.36 -0.75 4.36 4.05 2dm0A1 GLN 27 HB2 0.02 -0.07 0.22 -0.04 2.15 2.28 2dm0A1 GLN 27 HB3 0.03 0.11 -0.00 -0.04 2.02 2.12 2dm0A1 GLN 27 HG2 -0.01 -0.11 0.12 -0.04 2.40 2.35 2dm0A1 GLN 27 HG3 0.00 0.12 0.10 -0.04 2.39 2.57 2dm0A1 GLN 27 HE21 0.00 0.06 0.01 -0.04 6.97 7.00 2dm0A1 GLN 27 HE22 -0.09 0.03 -0.02 -0.04 7.69 7.58 2dm0A1 ALA 28 H 0.04 0.40 -0.12 -0.55 8.40 8.17 2dm0A1 ALA 28 HA -0.03 0.04 0.24 -0.75 4.34 3.84 2dm0A1 ALA 28 HB3 0.10 0.01 -0.03 -0.04 1.41 1.45 2dm0A1 GLU 29 H 0.10 0.49 -0.14 -0.55 8.60 8.51 2dm0A1 GLU 29 HA 0.07 0.01 0.33 -0.75 4.29 3.94 2dm0A1 GLU 29 HB2 0.10 0.08 0.10 -0.04 2.09 2.33 2dm0A1 GLU 29 HB3 0.09 -0.02 -0.06 -0.04 1.99 1.96 2dm0A1 GLU 29 HG2 0.11 -0.03 -0.04 -0.04 2.34 2.34 2dm0A1 GLU 29 HG3 0.25 -0.01 -0.04 -0.04 2.34 2.50 2dm0A1 HIS 30 H 0.13 0.65 0.05 -0.55 8.41 8.69 2dm0A1 HIS 30 HA -0.00 -0.06 0.33 -0.75 4.63 4.13 2dm0A1 HIS 30 HB2 -0.00 -0.05 0.10 -0.04 3.26 3.27 2dm0A1 HIS 30 HB3 -0.01 0.07 0.18 -0.04 3.20 3.39 2dm0A1 HIS 30 HD2 -0.02 0.02 -0.17 -0.04 6.97 6.75 2dm0A1 HIS 30 HE1 -0.01 0.01 -0.04 -0.04 7.75 7.66 2dm0A1 LEU 31 H 0.07 0.75 -0.22 -0.55 8.37 8.42 2dm0A1 LEU 31 HA -0.08 -0.02 0.34 -0.75 4.35 3.84 2dm0A1 LEU 31 HB2 -0.13 0.23 0.10 -0.04 1.64 1.80 2dm0A1 LEU 31 HB3 -0.17 -0.04 -0.07 -0.04 1.64 1.33 2dm0A1 LEU 31 HG 0.03 -0.01 -0.01 -0.04 1.64 1.62 2dm0A1 LEU 31 HD13 -0.43 -0.02 -0.16 -0.04 0.93 0.28 2dm0A1 LEU 31 HD23 0.05 -0.00 -0.02 -0.04 0.89 0.87 2dm0A1 LEU 32 H -0.06 0.48 -0.10 -0.55 8.37 8.15 2dm0A1 LEU 32 HA -0.14 -0.01 0.43 -0.75 4.35 3.88 2dm0A1 LEU 32 HB2 0.07 0.03 0.10 -0.04 1.64 1.80 2dm0A1 LEU 32 HB3 0.09 -0.11 -0.02 -0.04 1.64 1.56 2dm0A1 LEU 32 HG -0.02 0.34 0.06 -0.04 1.64 1.98 2dm0A1 LEU 32 HD13 0.03 -0.09 -0.38 -0.04 0.93 0.46 2dm0A1 LEU 32 HD23 -0.00 0.03 -0.17 -0.04 0.89 0.71 2dm0A1 ARG 33 H -0.09 0.71 -0.10 -0.55 8.46 8.43 2dm0A1 ARG 33 HA -0.18 -0.11 0.30 -0.75 4.34 3.59 2dm0A1 ARG 33 HB2 -0.18 0.27 0.12 -0.04 1.90 2.07 2dm0A1 ARG 33 HB3 -0.11 -0.02 -0.04 -0.04 1.80 1.58 2dm0A1 ARG 33 HG2 0.04 0.03 -0.16 -0.04 1.67 1.55 2dm0A1 ARG 33 HG3 0.02 -0.05 -0.10 -0.04 1.67 1.50 2dm0A1 ARG 33 HD2 0.05 0.05 -0.02 -0.04 3.22 3.26 2dm0A1 ARG 33 HD3 0.22 -0.08 -0.07 -0.04 3.22 3.24 2dm0A1 GLN 34 H -0.26 0.44 -0.43 -0.55 8.47 7.67 2dm0A1 GLN 34 HA -0.19 -0.01 0.39 -0.75 4.36 3.79 2dm0A1 GLN 34 HB2 -0.17 0.18 0.17 -0.04 2.15 2.29 2dm0A1 GLN 34 HB3 -0.14 0.01 0.06 -0.04 2.02 1.91 2dm0A1 GLN 34 HG2 -0.24 -0.07 0.02 -0.04 2.40 2.08 2dm0A1 GLN 34 HG3 -0.42 0.21 0.05 -0.04 2.39 2.20 2dm0A1 GLN 34 HE21 0.04 -0.04 -0.11 -0.04 6.97 6.82 2dm0A1 GLN 34 HE22 -0.04 -0.00 -0.07 -0.04 7.69 7.54 2dm0A1 GLU 35 H -0.26 0.31 -0.06 -0.55 8.60 8.04 2dm0A1 GLU 35 HA -0.23 0.04 0.51 -0.75 4.29 3.86 2dm0A1 GLU 35 HB2 -0.28 0.08 0.28 -0.04 2.09 2.13 2dm0A1 GLU 35 HB3 -0.30 -0.08 0.07 -0.04 1.99 1.64 2dm0A1 GLU 35 HG2 -0.13 0.06 0.09 -0.04 2.34 2.32 2dm0A1 GLU 35 HG3 -0.12 -0.06 0.08 -0.04 2.34 2.20 2dm0A1 SER 36 H -0.74 0.60 -0.01 -0.55 8.46 7.77 2dm0A1 SER 36 HA -2.01 -0.16 0.26 -0.75 4.49 1.82 2dm0A1 SER 36 HB2 -0.13 -0.15 0.12 -0.04 3.95 3.75 2dm0A1 SER 36 HB3 -0.31 0.32 -0.06 -0.04 3.93 3.84 2dm0A1 LYS 37 H -0.49 0.06 -0.28 -0.55 8.42 7.17 2dm0A1 LYS 37 HA 0.03 0.11 0.73 -0.75 4.32 4.43 2dm0A1 LYS 37 HB2 -0.28 0.00 -0.02 -0.04 1.87 1.54 2dm0A1 LYS 37 HB3 -0.24 0.19 -0.08 -0.04 1.79 1.62 2dm0A1 LYS 37 HG2 -0.40 0.14 -0.19 -0.04 1.46 0.96 2dm0A1 LYS 37 HG3 -0.44 -0.19 0.04 -0.04 1.46 0.83 2dm0A1 LYS 37 HD2 -2.97 -0.06 -0.04 -0.04 1.69 -1.41 2dm0A1 LYS 37 HD3 -0.83 0.05 -0.02 -0.04 1.68 0.84 2dm0A1 LYS 37 HE2 -0.36 0.12 0.05 -0.04 2.99 2.76 2dm0A1 LYS 37 HE3 -0.46 -0.09 0.02 -0.04 2.99 2.43 2dm0A1 GLU 38 H 0.17 0.17 0.07 -0.55 8.60 8.46 2dm0A1 GLU 38 HA 0.22 0.25 0.42 -0.75 4.29 4.44 2dm0A1 GLU 38 HB2 0.12 0.04 0.18 -0.04 2.09 2.39 2dm0A1 GLU 38 HB3 0.14 -0.02 0.11 -0.04 1.99 2.18 2dm0A1 GLU 38 HG2 0.10 -0.08 -0.02 -0.04 2.34 2.29 2dm0A1 GLU 38 HG3 0.07 0.17 0.16 -0.04 2.34 2.69 2dm0A1 GLY 39 H 0.22 0.28 0.21 -0.55 8.43 8.61 2dm0A1 GLY 39 HA2 0.20 -0.01 0.30 -0.51 4.01 3.99 2dm0A1 GLY 39 HA3 0.35 0.17 0.98 -0.51 4.01 5.00 2dm0A1 ALA 40 H 0.23 0.62 0.11 -0.55 8.40 8.81 2dm0A1 ALA 40 HA 0.16 0.33 0.63 -0.75 4.34 4.70 2dm0A1 ALA 40 HB3 -0.02 -0.00 0.24 -0.04 1.41 1.59 2dm0A1 PHE 41 H 0.09 0.28 0.51 -0.55 8.34 8.67 2dm0A1 PHE 41 HA 0.07 0.36 1.16 -0.75 4.62 5.45 2dm0A1 PHE 41 HB2 0.07 -0.09 0.03 -0.04 3.15 3.11 2dm0A1 PHE 41 HB3 0.08 0.09 -0.01 -0.04 3.06 3.17 2dm0A1 PHE 41 HD2 0.04 0.08 -0.12 -0.04 7.28 7.23 2dm0A1 PHE 41 HE2 -0.17 0.00 -0.18 -0.04 7.38 6.99 2dm0A1 PHE 41 HZ -0.29 -0.02 -0.10 -0.04 7.32 6.87 2dm0A1 ILE 42 H 0.29 0.17 0.25 -0.55 8.25 8.41 2dm0A1 ILE 42 HA -0.00 0.25 0.68 -0.75 4.18 4.35 2dm0A1 ILE 42 HB 0.04 -0.11 0.13 -0.04 1.89 1.92 2dm0A1 ILE 42 HG12 -0.00 0.17 -0.16 -0.04 1.49 1.45 2dm0A1 ILE 42 HG13 0.06 -0.26 0.02 -0.04 1.21 1.00 2dm0A1 ILE 42 HG23 -0.25 0.07 0.05 -0.04 0.93 0.76 2dm0A1 ILE 42 HD13 -0.10 -0.03 -0.04 -0.04 0.88 0.66 2dm0A1 VAL 43 H 0.33 0.38 0.35 -0.55 8.24 8.76 2dm0A1 VAL 43 HA 0.27 0.24 0.98 -0.75 4.13 4.86 2dm0A1 VAL 43 HB 0.76 -0.03 0.04 -0.04 2.12 2.85 2dm0A1 VAL 43 HG13 0.32 -0.02 -0.22 -0.04 0.97 1.01 2dm0A1 VAL 43 HG23 0.21 -0.03 -0.40 -0.04 0.95 0.69 2dm0A1 ARG 44 H 0.24 0.61 0.32 -0.55 8.46 9.07 2dm0A1 ARG 44 HA 0.19 0.37 0.89 -0.75 4.34 5.03 2dm0A1 ARG 44 HB2 0.09 -0.05 0.14 -0.04 1.90 2.04 2dm0A1 ARG 44 HB3 0.12 -0.01 -0.12 -0.04 1.80 1.76 2dm0A1 ARG 44 HG2 0.14 0.04 -0.06 -0.04 1.67 1.75 2dm0A1 ARG 44 HG3 0.11 0.11 -0.35 -0.04 1.67 1.50 2dm0A1 ARG 44 HD2 0.08 -0.02 -0.20 -0.04 3.22 3.04 2dm0A1 ARG 44 HD3 0.08 -0.05 -0.17 -0.04 3.22 3.04 2dm0A1 ASP 45 H 0.13 0.12 0.21 -0.55 8.40 8.30 2dm0A1 ASP 45 HA 0.02 0.35 0.95 -0.75 4.63 5.21 2dm0A1 ASP 45 HB2 0.03 -0.05 0.00 -0.04 2.71 2.66 2dm0A1 ASP 45 HB3 -0.07 0.13 0.08 -0.04 2.70 2.80 2dm0A1 SER 46 H -0.10 0.60 0.18 -0.55 8.46 8.60 2dm0A1 SER 46 HA 0.04 0.08 0.75 -0.75 4.49 4.61 2dm0A1 SER 46 HB2 0.03 0.01 -0.07 -0.04 3.95 3.87 2dm0A1 SER 46 HB3 0.04 -0.01 0.30 -0.04 3.93 4.22 2dm0A1 ARG 47 H 0.03 0.26 0.12 -0.55 8.46 8.31 2dm0A1 ARG 47 HA 0.00 0.06 0.24 -0.75 4.34 3.89 2dm0A1 ARG 47 HB2 0.02 -0.02 0.16 -0.04 1.90 2.03 2dm0A1 ARG 47 HB3 0.03 -0.00 -0.02 -0.04 1.80 1.77 2dm0A1 ARG 47 HG2 0.01 -0.01 0.01 -0.04 1.67 1.64 2dm0A1 ARG 47 HG3 0.01 0.06 0.09 -0.04 1.67 1.79 2dm0A1 ARG 47 HD2 0.01 -0.01 0.05 -0.04 3.22 3.23 2dm0A1 ARG 47 HD3 0.01 0.01 0.01 -0.04 3.22 3.20 2dm0A1 HIS 48 H 0.11 -0.18 -0.93 -0.55 8.41 6.87 2dm0A1 HIS 48 HA -0.00 0.09 0.51 -0.75 4.63 4.48 2dm0A1 HIS 48 HB2 -0.00 -0.00 0.04 -0.04 3.26 3.25 2dm0A1 HIS 48 HB3 -0.00 -0.11 0.06 -0.04 3.20 3.11 2dm0A1 HIS 48 HD2 0.01 0.01 -0.03 -0.04 6.97 6.91 2dm0A1 HIS 48 HE1 0.02 -0.01 -0.07 -0.04 7.75 7.65 2dm0A1 LEU 49 H -0.04 0.05 0.15 -0.55 8.37 7.99 2dm0A1 LEU 49 HA -0.28 0.25 0.86 -0.75 4.35 4.42 2dm0A1 LEU 49 HB2 -0.84 -0.01 -0.12 -0.04 1.64 0.63 2dm0A1 LEU 49 HB3 -0.07 -0.08 -0.04 -0.04 1.64 1.42 2dm0A1 LEU 49 HG -0.08 -0.15 0.07 -0.04 1.64 1.43 2dm0A1 LEU 49 HD13 -0.22 0.07 0.03 -0.04 0.93 0.77 2dm0A1 LEU 49 HD23 0.04 0.01 -0.04 -0.04 0.89 0.85 2dm0A1 GLY 50 H -0.08 0.19 0.07 -0.55 8.43 8.06 2dm0A1 GLY 50 HA2 -0.13 0.11 0.44 -0.51 4.01 3.92 2dm0A1 GLY 50 HA3 -0.06 0.02 0.39 -0.51 4.01 3.85 2dm0A1 SER 51 H -0.13 0.58 -0.54 -0.55 8.46 7.83 2dm0A1 SER 51 HA -0.21 0.23 0.84 -0.75 4.49 4.59 2dm0A1 SER 51 HB2 0.03 -0.06 -0.02 -0.04 3.95 3.86 2dm0A1 SER 51 HB3 0.06 0.04 0.13 -0.04 3.93 4.12 2dm0A1 TYR 52 H -0.04 0.31 0.22 -0.55 8.29 8.24 2dm0A1 TYR 52 HA 0.04 0.30 1.09 -0.75 4.56 5.24 2dm0A1 TYR 52 HB2 -0.22 -0.06 0.05 -0.04 3.06 2.79 2dm0A1 TYR 52 HB3 0.01 0.06 -0.03 -0.04 2.98 2.97 2dm0A1 TYR 52 HD2 -0.32 0.02 -0.19 -0.04 7.15 6.62 2dm0A1 TYR 52 HE2 -0.14 -0.01 -0.11 -0.04 6.85 6.54 2dm0A1 THR 53 H 0.19 0.68 0.24 -0.55 8.28 8.84 2dm0A1 THR 53 HA 0.14 0.20 1.05 -0.75 4.39 5.02 2dm0A1 THR 53 HB 0.12 -0.02 -0.11 -0.04 4.32 4.28 2dm0A1 THR 53 HG23 0.14 0.02 -0.34 -0.04 1.22 1.00 2dm0A1 ILE 54 H 0.16 0.61 0.23 -0.55 8.25 8.71 2dm0A1 ILE 54 HA 0.19 0.38 1.08 -0.75 4.18 5.08 2dm0A1 ILE 54 HB 0.26 -0.06 0.20 -0.04 1.89 2.25 2dm0A1 ILE 54 HG12 0.06 0.05 -0.05 -0.04 1.49 1.51 2dm0A1 ILE 54 HG13 0.09 -0.09 -0.13 -0.04 1.21 1.04 2dm0A1 ILE 54 HG23 0.22 0.00 -0.10 -0.04 0.93 1.01 2dm0A1 ILE 54 HD13 -0.06 -0.01 -0.05 -0.04 0.88 0.72 2dm0A1 SER 55 H 0.15 0.41 0.16 -0.55 8.46 8.63 2dm0A1 SER 55 HA -0.17 0.34 1.06 -0.75 4.49 4.96 2dm0A1 SER 55 HB2 0.11 -0.08 -0.08 -0.04 3.95 3.86 2dm0A1 SER 55 HB3 0.02 0.04 0.04 -0.04 3.93 3.99 2dm0A1 VAL 56 H -0.19 0.32 0.21 -0.55 8.24 8.03 2dm0A1 VAL 56 HA 0.17 0.43 1.11 -0.75 4.13 5.08 2dm0A1 VAL 56 HB 0.12 -0.08 0.01 -0.04 2.12 2.13 2dm0A1 VAL 56 HG13 0.16 -0.03 -0.27 -0.04 0.97 0.80 2dm0A1 VAL 56 HG23 0.28 -0.00 -0.17 -0.04 0.95 1.02 2dm0A1 PHE 57 H 0.23 0.44 0.13 -0.55 8.34 8.59 2dm0A1 PHE 57 HA -0.04 0.15 1.11 -0.75 4.62 5.09 2dm0A1 PHE 57 HB2 -0.02 0.06 0.07 -0.04 3.15 3.22 2dm0A1 PHE 57 HB3 0.01 -0.02 0.14 -0.04 3.06 3.15 2dm0A1 PHE 57 HD2 -0.03 -0.01 -0.36 -0.04 7.28 6.85 2dm0A1 PHE 57 HE2 -0.03 0.08 -0.19 -0.04 7.38 7.20 2dm0A1 PHE 57 HZ -0.03 0.10 0.07 -0.04 7.32 7.42 2dm0A1 MET 58 H -0.36 0.41 0.16 -0.55 8.47 8.13 2dm0A1 MET 58 HA -0.07 0.07 0.58 -0.75 4.52 4.35 2dm0A1 MET 58 HB2 -0.20 -0.12 -0.11 -0.04 2.15 1.68 2dm0A1 MET 58 HB3 -0.12 0.12 -0.12 -0.04 2.03 1.87 2dm0A1 MET 58 HG2 -0.02 -0.07 -0.14 -0.04 2.63 2.36 2dm0A1 MET 58 HG3 -0.03 -0.00 -0.09 -0.04 2.56 2.40 2dm0A1 MET 58 HE3 0.09 -0.01 -0.02 -0.04 2.10 2.12 2dm0A1 GLY 59 H -1.00 0.20 0.13 -0.55 8.43 7.22 2dm0A1 GLY 59 HA2 -0.61 -0.21 0.42 -0.51 4.01 3.10 2dm0A1 GLY 59 HA3 -0.16 0.18 0.36 -0.51 4.01 3.88 2dm0A1 ALA 60 H -0.08 0.28 -0.12 -0.55 8.40 7.94 2dm0A1 ALA 60 HA -0.06 0.06 0.14 -0.75 4.34 3.72 2dm0A1 ALA 60 HB3 -0.01 -0.07 -0.06 -0.04 1.41 1.24 2dm0A1 ARG 61 H -0.02 0.04 0.10 -0.55 8.46 8.04 2dm0A1 ARG 61 HA -0.01 0.27 0.62 -0.75 4.34 4.46 2dm0A1 ARG 61 HB2 -0.01 -0.10 0.19 -0.04 1.90 1.94 2dm0A1 ARG 61 HB3 -0.00 0.07 0.01 -0.04 1.80 1.84 2dm0A1 ARG 61 HG2 -0.02 0.02 -0.02 -0.04 1.67 1.61 2dm0A1 ARG 61 HG3 -0.01 -0.00 0.03 -0.04 1.67 1.65 2dm0A1 ARG 61 HD2 -0.00 -0.00 0.01 -0.04 3.22 3.18 2dm0A1 ARG 61 HD3 -0.00 0.06 0.04 -0.04 3.22 3.28 2dm0A1 ARG 62 H -0.00 0.04 0.04 -0.55 8.46 7.99 2dm0A1 ARG 62 HA 0.01 0.24 0.55 -0.75 4.34 4.38 2dm0A1 ARG 62 HB2 0.00 -0.07 0.12 -0.04 1.90 1.91 2dm0A1 ARG 62 HB3 0.01 0.09 0.16 -0.04 1.80 2.02 2dm0A1 ARG 62 HG2 0.00 -0.08 -0.02 -0.04 1.67 1.52 2dm0A1 ARG 62 HG3 0.00 0.01 0.03 -0.04 1.67 1.68 2dm0A1 ARG 62 HD2 0.00 0.07 0.01 -0.04 3.22 3.26 2dm0A1 ARG 62 HD3 0.00 0.01 -0.03 -0.04 3.22 3.16 2dm0A1 SER 63 H 0.01 0.40 -1.14 -0.55 8.46 7.19 2dm0A1 SER 63 HA 0.04 0.06 0.14 -0.75 4.49 3.97 2dm0A1 SER 63 HB2 0.02 0.05 -0.17 -0.04 3.95 3.81 2dm0A1 SER 63 HB3 0.03 0.04 0.16 -0.04 3.93 4.11 2dm0A1 THR 64 H 0.01 -0.23 -0.57 -0.55 8.28 6.94 2dm0A1 THR 64 HA 0.02 0.27 0.88 -0.75 4.39 4.81 2dm0A1 THR 64 HB 0.01 -0.15 -0.05 -0.04 4.32 4.09 2dm0A1 THR 64 HG23 0.01 -0.00 0.04 -0.04 1.22 1.22 2dm0A1 GLU 65 H 0.02 -0.14 0.01 -0.55 8.60 7.94 2dm0A1 GLU 65 HA 0.03 0.30 0.83 -0.75 4.29 4.70 2dm0A1 GLU 65 HB2 -0.00 -0.13 0.01 -0.04 2.09 1.93 2dm0A1 GLU 65 HB3 0.00 0.01 0.16 -0.04 1.99 2.12 2dm0A1 GLU 65 HG2 0.01 0.06 0.05 -0.04 2.34 2.42 2dm0A1 GLU 65 HG3 0.01 0.05 -0.34 -0.04 2.34 2.02 2dm0A1 ALA 66 H 0.03 0.21 0.17 -0.55 8.40 8.26 2dm0A1 ALA 66 HA 0.11 0.15 0.97 -0.75 4.34 4.82 2dm0A1 ALA 66 HB3 0.26 0.05 -0.01 -0.04 1.41 1.67 2dm0A1 ALA 67 H -0.90 0.21 0.16 -0.55 8.40 7.32 2dm0A1 ALA 67 HA -0.16 0.21 0.77 -0.75 4.34 4.41 2dm0A1 ALA 67 HB3 -0.24 0.04 -0.22 -0.04 1.41 0.94 2dm0A1 ILE 68 H -0.12 0.27 0.12 -0.55 8.25 7.97 2dm0A1 ILE 68 HA -0.16 0.24 1.18 -0.75 4.18 4.69 2dm0A1 ILE 68 HB -0.03 -0.06 0.06 -0.04 1.89 1.82 2dm0A1 ILE 68 HG12 0.25 0.11 -0.12 -0.04 1.49 1.68 2dm0A1 ILE 68 HG13 0.14 -0.16 -0.62 -0.04 1.21 0.53 2dm0A1 ILE 68 HG23 -0.25 0.04 -0.21 -0.04 0.93 0.47 2dm0A1 ILE 68 HD13 0.15 -0.00 -0.10 -0.04 0.88 0.89 2dm0A1 LYS 69 H -0.24 0.56 0.30 -0.55 8.42 8.49 2dm0A1 LYS 69 HA -0.23 0.18 0.87 -0.75 4.32 4.38 2dm0A1 LYS 69 HB2 -0.27 -0.01 0.07 -0.04 1.87 1.62 2dm0A1 LYS 69 HB3 -0.71 0.02 -0.00 -0.04 1.79 1.06 2dm0A1 LYS 69 HG2 0.05 0.05 -0.03 -0.04 1.46 1.48 2dm0A1 LYS 69 HG3 -0.06 0.03 0.02 -0.04 1.46 1.41 2dm0A1 LYS 69 HD2 -0.11 0.04 -0.52 -0.04 1.69 1.07 2dm0A1 LYS 69 HD3 -0.10 -0.05 -0.21 -0.04 1.68 1.28 2dm0A1 LYS 69 HE2 -0.00 0.05 -0.08 -0.04 2.99 2.92 2dm0A1 LYS 69 HE3 -0.02 0.03 -0.08 -0.04 2.99 2.88 2dm0A1 HIS 70 H -0.22 0.19 0.11 -0.55 8.41 7.95 2dm0A1 HIS 70 HA -0.21 0.33 0.95 -0.75 4.63 4.94 2dm0A1 HIS 70 HB2 -0.06 -0.01 0.13 -0.04 3.26 3.29 2dm0A1 HIS 70 HB3 -0.03 -0.03 -0.06 -0.04 3.20 3.03 2dm0A1 HIS 70 HD2 -0.04 0.03 -0.11 -0.04 6.97 6.79 2dm0A1 HIS 70 HE1 0.00 -0.05 -0.12 -0.04 7.75 7.54 2dm0A1 TYR 71 H -0.19 0.69 0.21 -0.55 8.29 8.46 2dm0A1 TYR 71 HA 0.09 0.16 0.88 -0.75 4.56 4.95 2dm0A1 TYR 71 HB2 0.06 -0.06 0.22 -0.04 3.06 3.23 2dm0A1 TYR 71 HB3 0.08 0.08 0.05 -0.04 2.98 3.15 2dm0A1 TYR 71 HD2 0.05 0.04 -0.06 -0.04 7.15 7.13 2dm0A1 TYR 71 HE2 0.02 0.01 -0.06 -0.04 6.85 6.79 2dm0A1 GLN 72 H 0.18 0.24 0.17 -0.55 8.47 8.51 2dm0A1 GLN 72 HA 0.13 -0.01 0.56 -0.75 4.36 4.29 2dm0A1 GLN 72 HB2 0.10 0.02 0.09 -0.04 2.15 2.32 2dm0A1 GLN 72 HB3 0.11 0.02 0.06 -0.04 2.02 2.18 2dm0A1 GLN 72 HG2 0.11 0.08 -0.15 -0.04 2.40 2.40 2dm0A1 GLN 72 HG3 0.09 -0.06 -0.08 -0.04 2.39 2.30 2dm0A1 GLN 72 HE21 0.11 0.04 -0.14 -0.04 6.97 6.94 2dm0A1 GLN 72 HE22 0.09 0.01 -0.06 -0.04 7.69 7.68 2dm0A1 ILE 73 H 0.12 0.48 0.41 -0.55 8.25 8.71 2dm0A1 ILE 73 HA 0.11 0.18 0.74 -0.75 4.18 4.45 2dm0A1 ILE 73 HB 0.08 0.02 0.33 -0.04 1.89 2.28 2dm0A1 ILE 73 HG12 0.05 -0.06 -0.10 -0.04 1.49 1.35 2dm0A1 ILE 73 HG13 0.10 0.07 0.10 -0.04 1.21 1.44 2dm0A1 ILE 73 HG23 0.19 0.00 -0.11 -0.04 0.93 0.97 2dm0A1 ILE 73 HD13 -0.05 -0.05 -0.12 -0.04 0.88 0.62 2dm0A1 LYS 74 H -0.13 0.43 0.35 -0.55 8.42 8.51 2dm0A1 LYS 74 HA 0.09 0.14 0.79 -0.75 4.32 4.59 2dm0A1 LYS 74 HB2 -0.37 0.04 0.09 -0.04 1.87 1.58 2dm0A1 LYS 74 HB3 -0.11 -0.01 0.11 -0.04 1.79 1.75 2dm0A1 LYS 74 HG2 0.08 0.01 -0.01 -0.04 1.46 1.50 2dm0A1 LYS 74 HG3 0.07 -0.01 -0.09 -0.04 1.46 1.38 2dm0A1 LYS 74 HD2 0.10 -0.10 -0.17 -0.04 1.69 1.48 2dm0A1 LYS 74 HD3 0.06 0.08 -0.13 -0.04 1.68 1.65 2dm0A1 LYS 74 HE2 0.17 0.08 0.07 -0.04 2.99 3.28 2dm0A1 LYS 74 HE3 0.25 -0.03 0.02 -0.04 2.99 3.19 2dm0A1 LYS 75 H -0.12 0.20 0.17 -0.55 8.42 8.11 2dm0A1 LYS 75 HA -0.34 0.40 0.90 -0.75 4.32 4.52 2dm0A1 LYS 75 HB2 -1.00 -0.01 -0.25 -0.04 1.87 0.57 2dm0A1 LYS 75 HB3 -0.33 -0.00 -0.01 -0.04 1.79 1.41 2dm0A1 LYS 75 HG2 -0.34 0.15 -0.13 -0.04 1.46 1.10 2dm0A1 LYS 75 HG3 -0.51 -0.08 -0.22 -0.04 1.46 0.61 2dm0A1 LYS 75 HD2 -0.64 0.07 -0.24 -0.04 1.69 0.84 2dm0A1 LYS 75 HD3 -2.03 -0.03 -0.30 -0.04 1.68 -0.72 2dm0A1 LYS 75 HE2 -0.39 0.01 -0.06 -0.04 2.99 2.51 2dm0A1 LYS 75 HE3 -0.53 -0.03 -0.09 -0.04 2.99 2.30 2dm0A1 ASN 76 H -0.04 0.30 0.17 -0.55 8.53 8.41 2dm0A1 ASN 76 HA 0.09 0.25 0.78 -0.75 4.76 5.13 2dm0A1 ASN 76 HB2 0.08 0.02 0.14 -0.04 2.88 3.08 2dm0A1 ASN 76 HB3 0.28 0.10 0.01 -0.04 2.79 3.15 2dm0A1 ASN 76 HD21 0.04 0.21 0.10 -0.04 7.03 7.33 2dm0A1 ASN 76 HD22 0.00 0.14 -0.19 -0.04 7.74 7.65 2dm0A1 ASP 77 H 0.01 0.20 0.15 -0.55 8.40 8.22 2dm0A1 ASP 77 HA -0.02 0.14 0.40 -0.75 4.63 4.39 2dm0A1 ASP 77 HB2 -0.01 0.06 0.11 -0.04 2.71 2.83 2dm0A1 ASP 77 HB3 -0.00 0.01 0.16 -0.04 2.70 2.83 2dm0A1 SER 78 H -0.01 0.00 -0.35 -0.55 8.46 7.55 2dm0A1 SER 78 HA -0.03 0.17 0.45 -0.75 4.49 4.33 2dm0A1 SER 78 HB2 -0.01 -0.08 -0.00 -0.04 3.95 3.82 2dm0A1 SER 78 HB3 -0.02 0.07 0.07 -0.04 3.93 4.01 2dm0A1 GLY 79 H -0.08 0.38 -0.92 -0.55 8.43 7.26 2dm0A1 GLY 79 HA2 -0.25 0.05 0.23 -0.51 4.01 3.52 2dm0A1 GLY 79 HA3 -0.15 0.04 0.31 -0.51 4.01 3.71 2dm0A1 GLN 80 H -0.14 -0.08 -0.26 -0.55 8.47 7.44 2dm0A1 GLN 80 HA -0.14 0.28 0.98 -0.75 4.36 4.72 2dm0A1 GLN 80 HB2 0.04 -0.21 -0.06 -0.04 2.15 1.88 2dm0A1 GLN 80 HB3 0.10 0.03 -0.05 -0.04 2.02 2.06 2dm0A1 GLN 80 HG2 0.02 0.13 -0.09 -0.04 2.40 2.41 2dm0A1 GLN 80 HG3 -0.01 0.06 -0.29 -0.04 2.39 2.10 2dm0A1 GLN 80 HE21 0.05 0.01 -0.25 -0.04 6.97 6.74 2dm0A1 GLN 80 HE22 0.01 -0.03 -0.16 -0.04 7.69 7.47 2dm0A1 TRP 81 H 0.11 0.19 0.01 -0.55 7.97 7.74 2dm0A1 TRP 81 HA -0.04 0.40 0.67 -0.75 4.62 4.89 2dm0A1 TRP 81 HB2 0.09 -0.10 -0.05 -0.04 3.23 3.13 2dm0A1 TRP 81 HB3 0.03 0.04 -0.04 -0.04 3.23 3.21 2dm0A1 TRP 81 HD1 0.08 -0.11 -0.38 -0.04 7.22 6.77 2dm0A1 TRP 81 HE1 0.08 0.02 -0.06 -0.04 10.20 10.20 2dm0A1 TRP 81 HE3 -0.01 0.13 -0.35 -0.04 7.59 7.33 2dm0A1 TRP 81 HZ2 0.12 0.00 -0.04 -0.04 7.44 7.48 2dm0A1 TRP 81 HZ3 0.02 0.03 -0.08 -0.04 7.13 7.07 2dm0A1 TRP 81 HH2 0.05 0.07 -0.03 -0.04 7.19 7.24 2dm0A1 TYR 82 H -0.03 0.61 0.31 -0.55 8.29 8.62 2dm0A1 TYR 82 HA 0.29 0.20 0.79 -0.75 4.56 5.09 2dm0A1 TYR 82 HB2 0.15 -0.20 -0.11 -0.04 3.06 2.86 2dm0A1 TYR 82 HB3 0.15 0.06 -0.38 -0.04 2.98 2.76 2dm0A1 TYR 82 HD2 0.09 -0.05 -0.43 -0.04 7.15 6.72 2dm0A1 TYR 82 HE2 0.05 0.02 -0.20 -0.04 6.85 6.68 2dm0A1 VAL 83 H 0.33 0.16 0.22 -0.55 8.24 8.40 2dm0A1 VAL 83 HA 0.21 0.32 0.93 -0.75 4.13 4.84 2dm0A1 VAL 83 HB 0.10 0.00 0.10 -0.04 2.12 2.29 2dm0A1 VAL 83 HG13 0.04 0.02 -0.09 -0.04 0.97 0.90 2dm0A1 VAL 83 HG23 0.02 0.00 -0.17 -0.04 0.95 0.76 2dm0A1 ALA 84 H 0.25 0.05 0.19 -0.55 8.40 8.34 2dm0A1 ALA 84 HA 0.08 0.26 0.63 -0.75 4.34 4.56 2dm0A1 ALA 84 HB3 0.08 0.03 0.17 -0.04 1.41 1.65 2dm0A1 GLU 85 H 0.29 0.02 -0.66 -0.55 8.60 7.71 2dm0A1 GLU 85 HA -0.84 0.01 0.10 -0.75 4.29 2.80 2dm0A1 GLU 85 HB2 0.02 0.03 -0.20 -0.04 2.09 1.90 2dm0A1 GLU 85 HB3 -0.07 0.18 -0.09 -0.04 1.99 1.97 2dm0A1 GLU 85 HG2 -0.20 0.02 0.11 -0.04 2.34 2.23 2dm0A1 GLU 85 HG3 -0.62 -0.05 0.01 -0.04 2.34 1.65 2dm0A1 ARG 86 H 0.02 -0.27 -0.58 -0.55 8.46 7.08 2dm0A1 ARG 86 HA -0.15 0.22 0.83 -0.75 4.34 4.48 2dm0A1 ARG 86 HB2 0.03 -0.03 -0.02 -0.04 1.90 1.84 2dm0A1 ARG 86 HB3 -0.12 -0.01 0.01 -0.04 1.80 1.64 2dm0A1 ARG 86 HG2 -0.05 0.22 -0.44 -0.04 1.67 1.36 2dm0A1 ARG 86 HG3 -0.02 -0.06 -0.05 -0.04 1.67 1.50 2dm0A1 ARG 86 HD2 -0.09 -0.05 0.03 -0.04 3.22 3.07 2dm0A1 ARG 86 HD3 -0.09 0.10 0.03 -0.04 3.22 3.22 2dm0A1 HIS 87 H 0.15 -0.17 0.04 -0.55 8.41 7.88 2dm0A1 HIS 87 HA -0.10 0.23 0.97 -0.75 4.63 4.99 2dm0A1 HIS 87 HB2 0.13 -0.05 0.19 -0.04 3.26 3.48 2dm0A1 HIS 87 HB3 -0.08 0.04 0.02 -0.04 3.20 3.14 2dm0A1 HIS 87 HD2 -0.05 0.08 -0.02 -0.04 6.97 6.94 2dm0A1 HIS 87 HE1 -0.15 -0.01 -0.00 -0.04 7.75 7.55 2dm0A1 ALA 88 H -0.07 0.22 0.05 -0.55 8.40 8.06 2dm0A1 ALA 88 HA 0.30 0.28 0.75 -0.75 4.34 4.91 2dm0A1 ALA 88 HB3 0.09 0.01 -0.12 -0.04 1.41 1.35 2dm0A1 PHE 89 H 0.44 0.57 0.22 -0.55 8.34 9.02 2dm0A1 PHE 89 HA 0.15 0.25 0.88 -0.75 4.62 5.14 2dm0A1 PHE 89 HB2 0.22 0.05 0.09 -0.04 3.15 3.46 2dm0A1 PHE 89 HB3 0.18 -0.26 0.17 -0.04 3.06 3.11 2dm0A1 PHE 89 HD2 0.21 0.05 -0.08 -0.04 7.28 7.42 2dm0A1 PHE 89 HE2 0.32 0.01 0.00 -0.04 7.38 7.67 2dm0A1 PHE 89 HZ 0.17 0.04 0.05 -0.04 7.32 7.53 2dm0A1 GLN 90 H 0.36 0.07 0.19 -0.55 8.47 8.56 2dm0A1 GLN 90 HA 0.15 0.31 0.93 -0.75 4.36 5.00 2dm0A1 GLN 90 HB2 0.17 -0.04 0.07 -0.04 2.15 2.31 2dm0A1 GLN 90 HB3 0.12 0.05 0.10 -0.04 2.02 2.25 2dm0A1 GLN 90 HG2 0.09 0.11 -0.11 -0.04 2.40 2.44 2dm0A1 GLN 90 HG3 0.13 -0.05 -0.05 -0.04 2.39 2.38 2dm0A1 GLN 90 HE21 0.05 0.05 0.00 -0.04 6.97 7.03 2dm0A1 GLN 90 HE22 0.05 -0.00 -0.00 -0.04 7.69 7.69 2dm0A1 SER 91 H 0.31 0.00 0.17 -0.55 8.46 8.39 2dm0A1 SER 91 HA 0.30 0.26 0.83 -0.75 4.49 5.13 2dm0A1 SER 91 HB2 0.11 -0.08 -0.02 -0.04 3.95 3.93 2dm0A1 SER 91 HB3 0.10 0.02 0.08 -0.04 3.93 4.10 2dm0A1 ILE 92 H -0.01 0.23 0.12 -0.55 8.25 8.05 2dm0A1 ILE 92 HA -0.27 0.08 0.40 -0.75 4.18 3.63 2dm0A1 ILE 92 HB -0.32 0.03 0.09 -0.04 1.89 1.64 2dm0A1 ILE 92 HG12 -0.91 -0.02 0.03 -0.04 1.49 0.55 2dm0A1 ILE 92 HG13 -0.95 0.06 -0.03 -0.04 1.21 0.25 2dm0A1 ILE 92 HG23 -0.40 0.00 -0.16 -0.04 0.93 0.33 2dm0A1 ILE 92 HD13 -1.35 0.01 -0.04 -0.04 0.88 -0.54 2dm0A1 PRO 93 HA -0.12 0.11 0.34 -0.51 4.44 4.27 2dm0A1 PRO 93 HB2 0.08 0.09 0.02 -0.04 2.28 2.43 2dm0A1 PRO 93 HB3 0.22 0.07 0.08 -0.04 2.02 2.35 2dm0A1 PRO 93 HG2 0.08 0.05 -0.09 -0.04 2.03 2.02 2dm0A1 PRO 93 HG3 0.17 0.13 0.02 -0.04 2.03 2.31 2dm0A1 PRO 93 HD2 0.02 -0.13 -0.01 -0.04 3.68 3.52 2dm0A1 PRO 93 HD3 -0.03 0.15 0.08 -0.04 3.65 3.81 2dm0A1 GLU 94 H -0.04 0.19 -1.00 -0.55 8.60 7.20 2dm0A1 GLU 94 HA 0.09 0.22 0.75 -0.75 4.29 4.60 2dm0A1 GLU 94 HB2 0.16 0.03 0.18 -0.04 2.09 2.42 2dm0A1 GLU 94 HB3 0.37 0.01 0.02 -0.04 1.99 2.35 2dm0A1 GLU 94 HG2 0.08 0.09 -0.01 -0.04 2.34 2.47 2dm0A1 GLU 94 HG3 0.09 -0.03 -0.08 -0.04 2.34 2.28 2dm0A1 LEU 95 H -0.34 0.37 0.07 -0.55 8.37 7.92 2dm0A1 LEU 95 HA -3.69 0.09 0.41 -0.75 4.35 0.40 2dm0A1 LEU 95 HB2 -0.34 0.01 0.09 -0.04 1.64 1.37 2dm0A1 LEU 95 HB3 -0.41 0.12 0.16 -0.04 1.64 1.47 2dm0A1 LEU 95 HG -0.56 0.02 0.02 -0.04 1.64 1.07 2dm0A1 LEU 95 HD13 0.12 0.01 -0.11 -0.04 0.93 0.91 2dm0A1 LEU 95 HD23 -0.55 0.01 -0.34 -0.04 0.89 -0.03 2dm0A1 ILE 96 H -0.47 0.22 -0.31 -0.55 8.25 7.15 2dm0A1 ILE 96 HA -0.44 0.12 0.53 -0.75 4.18 3.63 2dm0A1 ILE 96 HB -0.71 0.05 -0.11 -0.04 1.89 1.07 2dm0A1 ILE 96 HG12 -0.55 -0.03 -0.06 -0.04 1.49 0.82 2dm0A1 ILE 96 HG13 -0.82 0.01 -0.11 -0.04 1.21 0.25 2dm0A1 ILE 96 HG23 -0.67 0.01 -0.07 -0.04 0.93 0.16 2dm0A1 ILE 96 HD13 -0.50 0.01 -0.12 -0.04 0.88 0.24 2dm0A1 TRP 97 H -0.07 0.04 -0.65 -0.55 7.97 6.75 2dm0A1 TRP 97 HA -0.16 0.06 0.33 -0.75 4.62 4.10 2dm0A1 TRP 97 HB2 -0.12 0.15 0.24 -0.04 3.23 3.46 2dm0A1 TRP 97 HB3 -0.10 0.20 0.20 -0.04 3.23 3.49 2dm0A1 TRP 97 HD1 -0.22 -0.02 -0.03 -0.04 7.22 6.91 2dm0A1 TRP 97 HE1 -0.28 -0.01 -0.03 -0.04 10.20 9.83 2dm0A1 TRP 97 HE3 -0.05 -0.00 0.08 -0.04 7.59 7.57 2dm0A1 TRP 97 HZ2 -0.11 -0.01 -0.01 -0.04 7.44 7.27 2dm0A1 TRP 97 HZ3 0.04 0.00 0.02 -0.04 7.13 7.15 2dm0A1 TRP 97 HH2 0.00 0.00 0.01 -0.04 7.19 7.16 2dm0A1 TYR 98 H 0.10 0.23 -0.31 -0.55 8.29 7.75 2dm0A1 TYR 98 HA -0.42 0.13 0.63 -0.75 4.56 4.15 2dm0A1 TYR 98 HB2 0.22 0.03 0.10 -0.04 3.06 3.37 2dm0A1 TYR 98 HB3 -0.03 0.09 -0.06 -0.04 2.98 2.93 2dm0A1 TYR 98 HD2 0.13 0.02 -0.00 -0.04 7.15 7.25 2dm0A1 TYR 98 HE2 0.06 -0.01 -0.02 -0.04 6.85 6.84 2dm0A1 HIS 99 H 0.22 0.23 -0.05 -0.55 8.41 8.26 2dm0A1 HIS 99 HA -0.09 0.36 0.10 -0.75 4.63 4.25 2dm0A1 HIS 99 HB2 -0.25 -0.07 0.15 -0.04 3.26 3.05 2dm0A1 HIS 99 HB3 -0.24 -0.06 -0.09 -0.04 3.20 2.77 2dm0A1 HIS 99 HD2 -0.16 -0.08 -0.05 -0.04 6.97 6.63 2dm0A1 HIS 99 HE1 0.23 -0.12 0.09 -0.04 7.75 7.90 2dm0A1 GLN 100 H -0.13 0.38 -0.57 -0.55 8.47 7.61 2dm0A1 GLN 100 HA -0.19 -0.04 0.27 -0.75 4.36 3.65 2dm0A1 GLN 100 HB2 -0.16 0.14 -0.02 -0.04 2.15 2.07 2dm0A1 GLN 100 HB3 -0.16 0.01 -0.09 -0.04 2.02 1.74 2dm0A1 GLN 100 HG2 -0.29 -0.10 -0.02 -0.04 2.40 1.94 2dm0A1 GLN 100 HG3 -0.08 -0.04 -0.05 -0.04 2.39 2.19 2dm0A1 GLN 100 HE21 0.16 -0.06 -0.06 -0.04 6.97 6.97 2dm0A1 GLN 100 HE22 0.22 0.02 -0.10 -0.04 7.69 7.79 2dm0A1 HIS 101 H -0.07 0.40 -0.22 -0.55 8.41 7.98 2dm0A1 HIS 101 HA -0.14 0.05 0.54 -0.75 4.63 4.32 2dm0A1 HIS 101 HB2 -0.25 0.09 0.18 -0.04 3.26 3.24 2dm0A1 HIS 101 HB3 -0.13 -0.08 -0.02 -0.04 3.20 2.92 2dm0A1 HIS 101 HD2 -0.59 0.11 0.05 -0.04 6.97 6.49 2dm0A1 HIS 101 HE1 -0.10 -0.04 0.01 -0.04 7.75 7.58 2dm0A1 ASN 102 H -0.04 0.52 -0.27 -0.55 8.53 8.20 2dm0A1 ASN 102 HA -0.08 0.03 0.58 -0.75 4.76 4.53 2dm0A1 ASN 102 HB2 -0.09 -0.11 -0.08 -0.04 2.88 2.55 2dm0A1 ASN 102 HB3 -0.04 0.10 -0.13 -0.04 2.79 2.68 2dm0A1 ASN 102 HD21 0.02 0.05 -0.30 -0.04 7.03 6.76 2dm0A1 ASN 102 HD22 0.07 -0.04 -0.09 -0.04 7.74 7.64 2dm0A1 ALA 103 H -0.12 0.13 0.01 -0.55 8.40 7.88 2dm0A1 ALA 103 HA -0.27 0.05 0.29 -0.75 4.34 3.66 2dm0A1 ALA 103 HB3 -0.13 -0.11 -0.05 -0.04 1.41 1.08 2dm0A1 ALA 104 H -0.17 0.06 -0.08 -0.55 8.40 7.66 2dm0A1 ALA 104 HA -0.13 -0.01 0.25 -0.75 4.34 3.69 2dm0A1 ALA 104 HB3 -0.35 0.08 -0.05 -0.04 1.41 1.05 2dm0A1 GLY 105 H -0.12 -0.03 -0.13 -0.55 8.43 7.60 2dm0A1 GLY 105 HA2 -0.02 0.11 0.35 -0.51 4.01 3.94 2dm0A1 GLY 105 HA3 -0.04 0.06 0.33 -0.51 4.01 3.85 2dm0A1 LEU 106 H -0.05 0.14 0.07 -0.55 8.37 7.98 2dm0A1 LEU 106 HA -0.04 0.03 0.29 -0.75 4.35 3.88 2dm0A1 LEU 106 HB2 -0.02 -0.02 -0.02 -0.04 1.64 1.54 2dm0A1 LEU 106 HB3 -0.03 0.11 -0.01 -0.04 1.64 1.67 2dm0A1 LEU 106 HG -0.00 0.01 0.11 -0.04 1.64 1.71 2dm0A1 LEU 106 HD13 -0.01 -0.00 0.02 -0.04 0.93 0.90 2dm0A1 LEU 106 HD23 0.01 0.01 0.01 -0.04 0.89 0.87 2dm0A1 MET 107 H -0.09 -0.12 -0.56 -0.55 8.47 7.15 2dm0A1 MET 107 HA -0.06 0.16 0.85 -0.75 4.52 4.72 2dm0A1 MET 107 HB2 -0.31 0.19 -0.13 -0.04 2.15 1.85 2dm0A1 MET 107 HB3 -0.14 -0.09 -0.13 -0.04 2.03 1.62 2dm0A1 MET 107 HG2 -0.02 0.01 0.00 -0.04 2.63 2.58 2dm0A1 MET 107 HG3 -0.38 -0.03 0.00 -0.04 2.56 2.11 2dm0A1 MET 107 HE3 -0.28 0.00 -0.08 -0.04 2.10 1.71 2dm0A1 THR 108 H 0.03 0.11 0.06 -0.55 8.28 7.92 2dm0A1 THR 108 HA -0.01 0.05 0.39 -0.75 4.39 4.07 2dm0A1 THR 108 HB 0.04 0.02 0.04 -0.04 4.32 4.39 2dm0A1 THR 108 HG23 0.09 -0.01 -0.14 -0.04 1.22 1.11 2dm0A1 ARG 109 H -0.02 0.11 0.10 -0.55 8.46 8.10 2dm0A1 ARG 109 HA -0.08 0.05 0.46 -0.75 4.34 4.01 2dm0A1 ARG 109 HB2 -0.06 -0.12 0.15 -0.04 1.90 1.83 2dm0A1 ARG 109 HB3 -0.05 0.01 0.15 -0.04 1.80 1.87 2dm0A1 ARG 109 HG2 -0.10 0.37 -0.13 -0.04 1.67 1.77 2dm0A1 ARG 109 HG3 -0.09 -0.27 -0.13 -0.04 1.67 1.15 2dm0A1 ARG 109 HD2 -0.08 -0.11 0.02 -0.04 3.22 3.01 2dm0A1 ARG 109 HD3 -0.12 0.19 0.06 -0.04 3.22 3.30 2dm0A1 LEU 110 H -0.12 0.16 0.13 -0.55 8.37 7.99 2dm0A1 LEU 110 HA 0.05 -0.05 0.30 -0.75 4.35 3.89 2dm0A1 LEU 110 HB2 -0.26 0.03 0.02 -0.04 1.64 1.39 2dm0A1 LEU 110 HB3 -0.27 -0.01 -0.07 -0.04 1.64 1.24 2dm0A1 LEU 110 HG -0.33 0.03 -0.05 -0.04 1.64 1.25 2dm0A1 LEU 110 HD13 -1.58 -0.02 -0.09 -0.04 0.93 -0.80 2dm0A1 LEU 110 HD23 -0.23 0.04 -0.03 -0.04 0.89 0.63 2dm0A1 ARG 111 H 0.14 -0.05 0.20 -0.55 8.46 8.20 2dm0A1 ARG 111 HA -0.12 0.25 0.98 -0.75 4.34 4.70 2dm0A1 ARG 111 HB2 -0.12 -0.04 0.22 -0.04 1.90 1.91 2dm0A1 ARG 111 HB3 -0.44 -0.03 0.07 -0.04 1.80 1.36 2dm0A1 ARG 111 HG2 -0.08 0.08 -0.05 -0.04 1.67 1.58 2dm0A1 ARG 111 HG3 0.01 0.04 -0.02 -0.04 1.67 1.67 2dm0A1 ARG 111 HD2 0.10 0.13 0.04 -0.04 3.22 3.45 2dm0A1 ARG 111 HD3 -0.06 -0.05 0.02 -0.04 3.22 3.09 2dm0A1 TYR 112 H 0.25 -0.03 -0.04 -0.55 8.29 7.93 2dm0A1 TYR 112 HA 0.06 0.28 0.83 -0.75 4.56 4.98 2dm0A1 TYR 112 HB2 0.04 -0.10 0.12 -0.04 3.06 3.08 2dm0A1 TYR 112 HB3 0.02 0.04 0.02 -0.04 2.98 3.01 2dm0A1 TYR 112 HD2 0.04 -0.05 -0.02 -0.04 7.15 7.07 2dm0A1 TYR 112 HE2 0.02 0.08 -0.02 -0.04 6.85 6.89 2dm0A1 PRO 113 HA -0.59 0.05 0.37 -0.51 4.44 3.76 2dm0A1 PRO 113 HB2 0.18 -0.06 0.08 -0.04 2.28 2.44 2dm0A1 PRO 113 HB3 0.39 0.02 -0.01 -0.04 2.02 2.38 2dm0A1 PRO 113 HG2 0.12 -0.01 0.06 -0.04 2.03 2.17 2dm0A1 PRO 113 HG3 0.17 0.06 0.02 -0.04 2.03 2.24 2dm0A1 PRO 113 HD2 0.09 0.10 0.20 -0.04 3.68 4.03 2dm0A1 PRO 113 HD3 0.13 0.34 -0.21 -0.04 3.65 3.86 2dm0A1 VAL 114 H -0.20 0.33 0.43 -0.55 8.24 8.25 2dm0A1 VAL 114 HA 0.01 -0.06 0.29 -0.75 4.13 3.63 2dm0A1 VAL 114 HB -0.12 0.18 0.19 -0.04 2.12 2.33 2dm0A1 VAL 114 HG13 -0.02 -0.02 -0.20 -0.04 0.97 0.68 2dm0A1 VAL 114 HG23 -0.05 -0.02 0.10 -0.04 0.95 0.94 2dm0A1 GLY 115 H 0.07 0.10 0.10 -0.55 8.43 8.15 2dm0A1 GLY 115 HA2 0.04 0.22 0.25 -0.51 4.01 4.01 2dm0A1 GLY 115 HA3 0.01 -0.04 0.17 -0.51 4.01 3.63 2dm0A1 LEU 116 H -0.29 0.29 0.18 -0.55 8.37 8.00 2dm0A1 LEU 116 HA -0.77 0.01 0.30 -0.75 4.35 3.14 2dm0A1 LEU 116 HB2 -0.21 -0.04 0.20 -0.04 1.64 1.55 2dm0A1 LEU 116 HB3 -0.18 -0.00 0.00 -0.04 1.64 1.42 2dm0A1 LEU 116 HG -0.45 -0.06 0.08 -0.04 1.64 1.17 2dm0A1 LEU 116 HD13 -0.41 -0.01 0.02 -0.04 0.93 0.49 2dm0A1 LEU 116 HD23 -0.19 0.01 0.08 -0.04 0.89 0.75 2dm0A1 MET 117 H -0.08 0.02 -0.23 -0.55 8.47 7.64 2dm0A1 MET 117 HA -0.02 0.03 0.49 -0.75 4.52 4.27 2dm0A1 MET 117 HB2 -0.01 0.10 0.06 -0.04 2.15 2.25 2dm0A1 MET 117 HB3 -0.03 -0.03 0.07 -0.04 2.03 2.00 2dm0A1 MET 117 HG2 -0.05 -0.07 0.05 -0.04 2.63 2.52 2dm0A1 MET 117 HG3 -0.01 0.01 0.05 -0.04 2.56 2.56 2dm0A1 MET 117 HE3 -0.03 -0.01 0.01 -0.04 2.10 2.03 2dm0A1 GLY 118 H 0.03 0.22 0.28 -0.55 8.43 8.41 2dm0A1 GLY 118 HA2 0.03 0.04 0.33 -0.51 4.01 3.90 2dm0A1 GLY 118 HA3 0.03 -0.02 0.26 -0.51 4.01 3.77 2dm0A1 SER 119 H -0.01 0.08 0.11 -0.55 8.46 8.10 2dm0A1 SER 119 HA -0.00 0.10 0.44 -0.75 4.49 4.28 2dm0A1 SER 119 HB2 -0.01 -0.00 0.12 -0.04 3.95 4.02 2dm0A1 SER 119 HB3 -0.03 -0.03 0.20 -0.04 3.93 4.03 2dm0A1 SER 120 H -0.03 0.18 0.06 -0.55 8.46 8.13 2dm0A1 SER 120 HA -0.01 0.07 0.36 -0.75 4.49 4.16 2dm0A1 SER 120 HB2 -0.01 0.22 -0.08 -0.04 3.95 4.04 2dm0A1 SER 120 HB3 -0.02 -0.04 -0.12 -0.04 3.93 3.71 2dm0A1 GLY 121 H -0.00 0.22 0.09 -0.55 8.43 8.18 2dm0A1 GLY 121 HA2 -0.03 0.15 0.61 -0.51 4.01 4.23 2dm0A1 GLY 121 HA3 -0.02 0.03 0.28 -0.51 4.01 3.79 2dm0A1 PRO 122 HA 0.00 0.05 0.44 -0.51 4.44 4.42 2dm0A1 PRO 122 HB2 0.00 0.09 -0.04 -0.04 2.28 2.29 2dm0A1 PRO 122 HB3 -0.00 0.02 0.08 -0.04 2.02 2.08 2dm0A1 PRO 122 HG2 -0.01 0.01 -0.03 -0.04 2.03 1.97 2dm0A1 PRO 122 HG3 -0.02 0.05 0.03 -0.04 2.03 2.06 2dm0A1 PRO 122 HD2 -0.03 0.13 0.21 -0.04 3.68 3.94 2dm0A1 PRO 122 HD3 -0.02 0.14 0.12 -0.04 3.65 3.85 2dm0A1 SER 123 H 0.01 0.13 0.17 -0.55 8.46 8.22 2dm0A1 SER 123 HA 0.03 0.14 0.87 -0.75 4.49 4.77 2dm0A1 SER 123 HB2 0.01 -0.01 0.07 -0.04 3.95 3.98 2dm0A1 SER 123 HB3 0.01 0.02 0.04 -0.04 3.93 3.96 2dm0A1 SER 124 H 0.02 0.08 0.11 -0.55 8.46 8.13 2dm0A1 SER 124 HA 0.02 0.04 0.28 -0.75 4.49 4.08 2dm0A1 SER 124 HB2 0.01 0.03 0.12 -0.04 3.95 4.07 2dm0A1 SER 124 HB3 0.00 0.02 0.00 -0.04 3.93 3.91 2dm0A1 GLY 125 H 0.01 0.08 0.06 -0.55 8.43 8.03 2dm0A1 GLY 125 HA2 0.00 0.01 0.17 -0.51 4.01 3.68 2dm0A1 GLY 125 HA3 0.00 0.28 0.74 -0.51 4.01 4.52