============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. HIS 9 0.900 -2.579 14.252 -5.926 -99.200 -91.000 TRP 11 1.040 -6.100 12.520 -8.785 -99.200 -91.000 TRP6 11 1.020 -4.147 11.220 -8.676 -99.200 -91.000 TYR 12 0.840 -2.770 6.123 -6.904 -99.200 -91.000 HIS 13 0.900 -10.582 4.562 -7.217 -99.200 -91.000 TYR 23 0.840 -18.764 -3.516 -15.147 -99.200 -91.000 PHE 33 1.000 -9.166 12.735 -16.994 -99.200 -91.000 TYR 51 0.840 -11.881 12.963 -24.498 -99.200 -91.000 TYR 56 0.840 -10.045 8.946 -26.015 -99.200 -91.000 HIS 57 0.900 -8.513 2.290 -21.487 -99.200 -91.000 TYR 58 0.840 -2.116 9.539 -23.874 -99.200 -91.000 TYR 69 0.840 10.255 10.942 -20.864 -99.200 -91.000 PHE 76 1.000 5.357 15.968 -14.273 -99.200 -91.000 HIS 84 0.900 -0.505 18.445 -7.677 -99.200 -91.000 HIS 85 0.900 2.793 20.134 -16.583 -99.200 -91.000 HIS 86 0.900 1.017 15.079 -17.954 -99.200 -91.000 HIS 98 0.900 -13.616 18.459 -14.626 -99.200 -91.000 TYR 99 0.840 -15.399 11.223 -12.165 -99.200 -91.000 HIS 107 0.900 -21.332 3.236 -3.433 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ab2A12 GLY 1 HA2 0.01 -0.00 0.19 -0.51 4.01 3.69 1ab2A12 GLY 1 HA3 0.01 -0.06 0.14 -0.51 4.01 3.59 1ab2A12 SER 2 H 0.01 0.04 0.08 -0.55 8.46 8.05 1ab2A12 SER 2 HA 0.00 0.22 0.97 -0.75 4.49 4.93 1ab2A12 SER 2 HB2 -0.00 -0.01 0.13 -0.04 3.95 4.03 1ab2A12 SER 2 HB3 -0.01 -0.03 0.01 -0.04 3.93 3.87 1ab2A12 GLY 3 H 0.01 0.03 0.13 -0.55 8.43 8.05 1ab2A12 GLY 3 HA2 -0.01 -0.13 0.33 -0.51 4.01 3.68 1ab2A12 GLY 3 HA3 0.02 0.21 0.44 -0.51 4.01 4.18 1ab2A12 ASN 4 H 0.01 -0.16 0.16 -0.55 8.53 7.99 1ab2A12 ASN 4 HA 0.03 0.15 0.34 -0.75 4.76 4.53 1ab2A12 ASN 4 HB2 0.02 0.30 -0.01 -0.04 2.88 3.15 1ab2A12 ASN 4 HB3 0.01 -0.04 -0.16 -0.04 2.79 2.56 1ab2A12 ASN 4 HD21 0.01 -0.03 -0.15 -0.04 7.03 6.82 1ab2A12 ASN 4 HD22 0.01 -0.06 -0.08 -0.04 7.74 7.57 1ab2A12 SER 5 H 0.01 0.39 0.19 -0.55 8.46 8.51 1ab2A12 SER 5 HA 0.01 0.11 0.43 -0.75 4.49 4.29 1ab2A12 SER 5 HB2 0.02 -0.00 0.04 -0.04 3.95 3.97 1ab2A12 SER 5 HB3 0.01 0.08 0.16 -0.04 3.93 4.13 1ab2A12 LEU 6 H 0.02 0.04 -0.14 -0.55 8.37 7.75 1ab2A12 LEU 6 HA 0.07 0.16 0.52 -0.75 4.35 4.34 1ab2A12 LEU 6 HB2 0.03 -0.03 0.06 -0.04 1.64 1.66 1ab2A12 LEU 6 HB3 0.22 -0.04 0.12 -0.04 1.64 1.90 1ab2A12 LEU 6 HG 0.04 -0.03 -0.01 -0.04 1.64 1.60 1ab2A12 LEU 6 HD13 0.05 -0.00 -0.00 -0.04 0.93 0.94 1ab2A12 LEU 6 HD23 0.07 0.03 -0.04 -0.04 0.89 0.90 1ab2A12 GLU 7 H 0.03 0.64 -0.57 -0.55 8.60 8.16 1ab2A12 GLU 7 HA 0.05 0.20 0.47 -0.75 4.29 4.27 1ab2A12 GLU 7 HB2 0.01 0.22 0.20 -0.04 2.09 2.48 1ab2A12 GLU 7 HB3 -0.01 -0.07 0.27 -0.04 1.99 2.14 1ab2A12 GLU 7 HG2 0.02 -0.02 0.03 -0.04 2.34 2.34 1ab2A12 GLU 7 HG3 0.01 0.02 0.12 -0.04 2.34 2.45 1ab2A12 LYS 8 H 0.20 0.51 -0.13 -0.55 8.42 8.45 1ab2A12 LYS 8 HA -0.08 0.04 0.33 -0.75 4.32 3.85 1ab2A12 LYS 8 HB2 -0.08 0.09 0.12 -0.04 1.87 1.96 1ab2A12 LYS 8 HB3 -0.58 -0.33 0.26 -0.04 1.79 1.10 1ab2A12 LYS 8 HG2 -0.17 0.09 0.03 -0.04 1.46 1.36 1ab2A12 LYS 8 HG3 -0.37 -0.07 0.05 -0.04 1.46 1.03 1ab2A12 LYS 8 HD2 -0.62 -0.16 0.06 -0.04 1.69 0.93 1ab2A12 LYS 8 HD3 -0.54 0.07 0.02 -0.04 1.68 1.19 1ab2A12 LYS 8 HE2 -0.39 -0.04 -0.03 -0.04 2.99 2.50 1ab2A12 LYS 8 HE3 -0.08 0.14 -0.05 -0.04 2.99 2.96 1ab2A12 HIS 9 H -0.82 -0.06 0.11 -0.55 8.41 7.10 1ab2A12 HIS 9 HA -0.57 0.23 0.50 -0.75 4.63 4.03 1ab2A12 HIS 9 HB2 -3.71 -0.07 0.06 -0.04 3.26 -0.50 1ab2A12 HIS 9 HB3 -2.16 -0.01 0.08 -0.04 3.20 1.07 1ab2A12 HIS 9 HD2 -0.42 0.03 -0.23 -0.04 6.97 6.31 1ab2A12 HIS 9 HE1 -1.11 0.03 -0.09 -0.04 7.75 6.54 1ab2A12 SER 10 H -0.58 0.16 0.05 -0.55 8.46 7.53 1ab2A12 SER 10 HA -0.17 0.21 0.44 -0.75 4.49 4.21 1ab2A12 SER 10 HB2 -0.11 -0.00 0.07 -0.04 3.95 3.87 1ab2A12 SER 10 HB3 -0.08 0.08 -0.10 -0.04 3.93 3.79 1ab2A12 TRP 11 H -0.58 -0.07 -1.03 -0.55 7.97 5.74 1ab2A12 TRP 11 HA 0.13 0.36 0.61 -0.75 4.62 4.97 1ab2A12 TRP 11 HB2 0.18 -0.06 0.06 -0.04 3.23 3.36 1ab2A12 TRP 11 HB3 0.10 0.20 -0.15 -0.04 3.23 3.33 1ab2A12 TRP 11 HD1 0.03 0.05 -0.22 -0.04 7.22 7.04 1ab2A12 TRP 11 HE1 0.19 0.08 -0.10 -0.04 10.20 10.32 1ab2A12 TRP 11 HE3 0.32 0.07 -0.70 -0.04 7.59 7.24 1ab2A12 TRP 11 HZ2 -0.46 0.03 -0.02 -0.04 7.44 6.94 1ab2A12 TRP 11 HZ3 -0.13 0.00 -0.08 -0.04 7.13 6.88 1ab2A12 TRP 11 HH2 -0.51 -0.13 -0.07 -0.04 7.19 6.43 1ab2A12 TYR 12 H 0.03 0.43 -0.18 -0.55 8.29 8.02 1ab2A12 TYR 12 HA 0.33 0.14 0.99 -0.75 4.56 5.27 1ab2A12 TYR 12 HB2 -0.48 -0.23 0.02 -0.04 3.06 2.34 1ab2A12 TYR 12 HB3 -0.13 0.11 0.26 -0.04 2.98 3.17 1ab2A12 TYR 12 HD2 0.33 0.14 0.06 -0.04 7.15 7.64 1ab2A12 TYR 12 HE2 0.12 0.02 0.01 -0.04 6.85 6.96 1ab2A12 HIS 13 H 0.02 0.23 0.02 -0.55 8.41 8.14 1ab2A12 HIS 13 HA -0.02 0.29 0.74 -0.75 4.63 4.89 1ab2A12 HIS 13 HB2 0.01 0.03 -0.02 -0.04 3.26 3.24 1ab2A12 HIS 13 HB3 0.03 0.07 -0.20 -0.04 3.20 3.05 1ab2A12 HIS 13 HD2 0.04 -0.02 -0.14 -0.04 6.97 6.81 1ab2A12 HIS 13 HE1 0.15 -0.00 -0.02 -0.04 7.75 7.83 1ab2A12 GLY 14 H -0.48 0.02 -0.07 -0.55 8.43 7.35 1ab2A12 GLY 14 HA2 -0.29 -0.01 0.23 -0.51 4.01 3.43 1ab2A12 GLY 14 HA3 -0.19 0.21 0.81 -0.51 4.01 4.33 1ab2A12 PRO 15 HA -0.11 0.10 0.42 -0.51 4.44 4.34 1ab2A12 PRO 15 HB2 -0.03 0.00 -0.07 -0.04 2.28 2.14 1ab2A12 PRO 15 HB3 -0.03 -0.01 -0.01 -0.04 2.02 1.92 1ab2A12 PRO 15 HG2 -0.04 0.05 0.08 -0.04 2.03 2.08 1ab2A12 PRO 15 HG3 -0.04 0.03 0.06 -0.04 2.03 2.04 1ab2A12 PRO 15 HD2 -0.09 0.13 0.18 -0.04 3.68 3.86 1ab2A12 PRO 15 HD3 -0.12 0.08 0.16 -0.04 3.65 3.73 1ab2A12 VAL 16 H -0.05 0.32 0.18 -0.55 8.24 8.14 1ab2A12 VAL 16 HA -0.02 0.14 0.90 -0.75 4.13 4.39 1ab2A12 VAL 16 HB -0.12 0.07 -0.18 -0.04 2.12 1.86 1ab2A12 VAL 16 HG13 0.06 -0.01 -0.08 -0.04 0.97 0.90 1ab2A12 VAL 16 HG23 0.08 -0.01 -0.18 -0.04 0.95 0.79 1ab2A12 SER 17 H 0.01 0.19 0.05 -0.55 8.46 8.16 1ab2A12 SER 17 HA 0.02 0.08 0.38 -0.75 4.49 4.21 1ab2A12 SER 17 HB2 0.01 -0.06 0.14 -0.04 3.95 4.00 1ab2A12 SER 17 HB3 -0.00 -0.05 0.08 -0.04 3.93 3.91 1ab2A12 ARG 18 H 0.02 0.18 0.18 -0.55 8.46 8.28 1ab2A12 ARG 18 HA 0.14 0.15 0.30 -0.75 4.34 4.16 1ab2A12 ARG 18 HB2 -0.18 0.07 0.07 -0.04 1.90 1.81 1ab2A12 ARG 18 HB3 -0.04 0.01 0.14 -0.04 1.80 1.86 1ab2A12 ARG 18 HG2 -0.07 -0.17 -0.08 -0.04 1.67 1.31 1ab2A12 ARG 18 HG3 -0.17 0.05 -0.37 -0.04 1.67 1.14 1ab2A12 ARG 18 HD2 -0.33 0.05 -0.04 -0.04 3.22 2.86 1ab2A12 ARG 18 HD3 -0.14 -0.01 0.00 -0.04 3.22 3.04 1ab2A12 ASN 19 H 0.00 0.00 -0.42 -0.55 8.53 7.56 1ab2A12 ASN 19 HA 0.02 0.15 0.38 -0.75 4.76 4.55 1ab2A12 ASN 19 HB2 -0.02 -0.11 0.07 -0.04 2.88 2.78 1ab2A12 ASN 19 HB3 -0.04 0.09 -0.07 -0.04 2.79 2.73 1ab2A12 ASN 19 HD21 -0.05 0.04 -0.03 -0.04 7.03 6.95 1ab2A12 ASN 19 HD22 -0.04 0.03 -0.02 -0.04 7.74 7.68 1ab2A12 ALA 20 H 0.03 0.02 -0.09 -0.55 8.40 7.81 1ab2A12 ALA 20 HA 0.13 0.09 0.39 -0.75 4.34 4.19 1ab2A12 ALA 20 HB3 0.06 -0.00 0.06 -0.04 1.41 1.49 1ab2A12 ALA 21 H 0.10 0.48 -0.65 -0.55 8.40 7.78 1ab2A12 ALA 21 HA 0.12 0.03 0.21 -0.75 4.34 3.95 1ab2A12 ALA 21 HB3 0.13 0.02 -0.10 -0.04 1.41 1.42 1ab2A12 GLU 22 H 0.15 0.48 -0.02 -0.55 8.60 8.67 1ab2A12 GLU 22 HA 0.04 -0.00 0.25 -0.75 4.29 3.82 1ab2A12 GLU 22 HB2 0.08 0.03 -0.06 -0.04 2.09 2.11 1ab2A12 GLU 22 HB3 0.07 -0.07 0.07 -0.04 1.99 2.01 1ab2A12 GLU 22 HG2 0.28 -0.02 0.16 -0.04 2.34 2.71 1ab2A12 GLU 22 HG3 0.13 0.15 0.25 -0.04 2.34 2.83 1ab2A12 TYR 23 H 0.21 0.15 -0.79 -0.55 8.29 7.31 1ab2A12 TYR 23 HA 0.02 0.08 0.48 -0.75 4.56 4.38 1ab2A12 TYR 23 HB2 0.02 0.05 0.05 -0.04 3.06 3.14 1ab2A12 TYR 23 HB3 0.03 -0.13 0.22 -0.04 2.98 3.06 1ab2A12 TYR 23 HD2 0.02 -0.02 -0.01 -0.04 7.15 7.10 1ab2A12 TYR 23 HE2 0.01 -0.03 -0.04 -0.04 6.85 6.76 1ab2A12 LEU 24 H 0.25 0.71 0.19 -0.55 8.37 8.97 1ab2A12 LEU 24 HA -0.09 -0.03 0.33 -0.75 4.35 3.81 1ab2A12 LEU 24 HB2 0.19 -0.01 0.17 -0.04 1.64 1.94 1ab2A12 LEU 24 HB3 0.13 -0.02 -0.03 -0.04 1.64 1.67 1ab2A12 LEU 24 HG 0.08 -0.03 0.06 -0.04 1.64 1.70 1ab2A12 LEU 24 HD13 0.12 -0.03 -0.03 -0.04 0.93 0.96 1ab2A12 LEU 24 HD23 0.07 -0.00 0.00 -0.04 0.89 0.92 1ab2A12 LEU 25 H 0.05 0.24 -0.97 -0.55 8.37 7.15 1ab2A12 LEU 25 HA 0.04 -0.15 0.22 -0.75 4.35 3.71 1ab2A12 LEU 25 HB2 0.01 -0.01 -0.14 -0.04 1.64 1.46 1ab2A12 LEU 25 HB3 -0.00 0.32 -0.14 -0.04 1.64 1.78 1ab2A12 LEU 25 HG -0.05 0.01 -0.44 -0.04 1.64 1.11 1ab2A12 LEU 25 HD13 -0.11 -0.06 -0.10 -0.04 0.93 0.62 1ab2A12 LEU 25 HD23 -0.08 -0.03 -0.13 -0.04 0.89 0.62 1ab2A12 SER 26 H 0.02 -0.04 0.06 -0.55 8.46 7.96 1ab2A12 SER 26 HA 0.03 0.12 0.35 -0.75 4.49 4.23 1ab2A12 SER 26 HB2 -0.00 -0.16 0.10 -0.04 3.95 3.85 1ab2A12 SER 26 HB3 0.05 -0.01 0.03 -0.04 3.93 3.96 1ab2A12 SER 27 H -0.03 -0.05 -0.16 -0.55 8.46 7.67 1ab2A12 SER 27 HA -0.04 0.21 0.35 -0.75 4.49 4.26 1ab2A12 SER 27 HB2 -0.02 -0.01 0.04 -0.04 3.95 3.92 1ab2A12 SER 27 HB3 -0.02 0.27 0.11 -0.04 3.93 4.25 1ab2A12 GLY 28 H -0.01 0.20 0.00 -0.55 8.43 8.07 1ab2A12 GLY 28 HA2 -0.04 0.18 0.86 -0.51 4.01 4.51 1ab2A12 GLY 28 HA3 -0.02 0.05 0.31 -0.51 4.01 3.84 1ab2A12 ILE 29 H -0.06 0.17 0.02 -0.55 8.25 7.83 1ab2A12 ILE 29 HA 0.00 0.28 0.91 -0.75 4.18 4.63 1ab2A12 ILE 29 HB 0.02 -0.06 0.04 -0.04 1.89 1.85 1ab2A12 ILE 29 HG12 -0.01 -0.09 -0.27 -0.04 1.49 1.08 1ab2A12 ILE 29 HG13 -0.12 0.02 -0.09 -0.04 1.21 0.98 1ab2A12 ILE 29 HG23 0.12 0.05 0.06 -0.04 0.93 1.11 1ab2A12 ILE 29 HD13 -0.05 0.04 -0.05 -0.04 0.88 0.77 1ab2A12 ASN 30 H 0.02 0.19 0.13 -0.55 8.53 8.33 1ab2A12 ASN 30 HA -0.08 0.10 0.45 -0.75 4.76 4.47 1ab2A12 ASN 30 HB2 -0.22 0.03 0.17 -0.04 2.88 2.82 1ab2A12 ASN 30 HB3 -0.06 -0.02 0.13 -0.04 2.79 2.81 1ab2A12 ASN 30 HD21 0.05 -0.02 0.06 -0.04 7.03 7.07 1ab2A12 ASN 30 HD22 0.22 0.03 0.06 -0.04 7.74 8.00 1ab2A12 GLY 31 H -0.07 -0.17 -0.69 -0.55 8.43 6.96 1ab2A12 GLY 31 HA2 -0.18 0.23 0.31 -0.51 4.01 3.86 1ab2A12 GLY 31 HA3 -0.07 0.19 0.80 -0.51 4.01 4.42 1ab2A12 SER 32 H -0.25 0.33 0.22 -0.55 8.46 8.22 1ab2A12 SER 32 HA -0.11 0.19 0.83 -0.75 4.49 4.65 1ab2A12 SER 32 HB2 -1.41 0.12 0.03 -0.04 3.95 2.65 1ab2A12 SER 32 HB3 -1.69 0.03 -0.08 -0.04 3.93 2.15 1ab2A12 PHE 33 H 0.46 0.16 0.18 -0.55 8.34 8.59 1ab2A12 PHE 33 HA -0.03 0.16 1.03 -0.75 4.62 5.03 1ab2A12 PHE 33 HB2 0.01 -0.07 0.06 -0.04 3.15 3.11 1ab2A12 PHE 33 HB3 -0.04 0.12 0.18 -0.04 3.06 3.28 1ab2A12 PHE 33 HD2 -0.05 -0.06 -0.22 -0.04 7.28 6.91 1ab2A12 PHE 33 HE2 -0.05 0.20 -0.45 -0.04 7.38 7.04 1ab2A12 PHE 33 HZ -0.08 0.08 -0.75 -0.04 7.32 6.53 1ab2A12 LEU 34 H 0.15 0.67 0.31 -0.55 8.37 8.95 1ab2A12 LEU 34 HA 0.27 0.15 0.77 -0.75 4.35 4.79 1ab2A12 LEU 34 HB2 0.13 -0.03 -0.06 -0.04 1.64 1.63 1ab2A12 LEU 34 HB3 0.21 0.08 0.01 -0.04 1.64 1.90 1ab2A12 LEU 34 HG 0.07 -0.22 -0.79 -0.04 1.64 0.66 1ab2A12 LEU 34 HD13 0.05 0.02 -0.29 -0.04 0.93 0.66 1ab2A12 LEU 34 HD23 0.13 0.05 -0.27 -0.04 0.89 0.75 1ab2A12 VAL 35 H 0.26 0.26 0.20 -0.55 8.24 8.41 1ab2A12 VAL 35 HA 0.13 -0.04 0.64 -0.75 4.13 4.11 1ab2A12 VAL 35 HB 0.44 0.10 0.22 -0.04 2.12 2.85 1ab2A12 VAL 35 HG13 0.02 -0.01 0.00 -0.04 0.97 0.94 1ab2A12 VAL 35 HG23 0.37 -0.01 0.10 -0.04 0.95 1.36 1ab2A12 ARG 36 H 0.11 0.80 0.39 -0.55 8.46 9.21 1ab2A12 ARG 36 HA 0.04 0.16 1.00 -0.75 4.34 4.79 1ab2A12 ARG 36 HB2 0.10 -0.09 -0.44 -0.04 1.90 1.42 1ab2A12 ARG 36 HB3 0.07 0.03 0.03 -0.04 1.80 1.88 1ab2A12 ARG 36 HG2 0.08 0.31 -0.07 -0.04 1.67 1.94 1ab2A12 ARG 36 HG3 0.12 -0.05 -0.14 -0.04 1.67 1.56 1ab2A12 ARG 36 HD2 0.05 -0.32 0.14 -0.04 3.22 3.04 1ab2A12 ARG 36 HD3 0.04 0.02 0.01 -0.04 3.22 3.25 1ab2A12 GLU 37 H 0.04 0.19 0.07 -0.55 8.60 8.35 1ab2A12 GLU 37 HA 0.07 0.20 1.05 -0.75 4.29 4.85 1ab2A12 GLU 37 HB2 0.01 -0.07 -0.01 -0.04 2.09 1.98 1ab2A12 GLU 37 HB3 0.02 0.03 0.16 -0.04 1.99 2.16 1ab2A12 GLU 37 HG2 0.06 0.05 0.15 -0.04 2.34 2.56 1ab2A12 GLU 37 HG3 0.02 0.02 -0.10 -0.04 2.34 2.25 1ab2A12 SER 38 H 0.04 0.07 0.25 -0.55 8.46 8.26 1ab2A12 SER 38 HA 0.03 -0.04 0.28 -0.75 4.49 4.01 1ab2A12 SER 38 HB2 0.03 -0.32 0.50 -0.04 3.95 4.12 1ab2A12 SER 38 HB3 0.02 -0.05 0.25 -0.04 3.93 4.11 1ab2A12 GLU 39 H 0.02 0.14 0.05 -0.55 8.60 8.26 1ab2A12 GLU 39 HA 0.01 0.19 1.00 -0.75 4.29 4.73 1ab2A12 GLU 39 HB2 0.02 0.09 0.00 -0.04 2.09 2.16 1ab2A12 GLU 39 HB3 0.01 -0.00 0.20 -0.04 1.99 2.16 1ab2A12 GLU 39 HG2 -0.01 -0.04 0.01 -0.04 2.34 2.27 1ab2A12 GLU 39 HG3 -0.01 0.02 0.01 -0.04 2.34 2.32 1ab2A12 SER 40 H 0.00 0.24 -0.18 -0.55 8.46 7.98 1ab2A12 SER 40 HA -0.00 0.03 0.31 -0.75 4.49 4.07 1ab2A12 SER 40 HB2 -0.01 -0.01 -0.12 -0.04 3.95 3.78 1ab2A12 SER 40 HB3 0.00 0.09 0.37 -0.04 3.93 4.35 1ab2A12 SER 41 H 0.01 0.03 -0.52 -0.55 8.46 7.43 1ab2A12 SER 41 HA 0.01 0.33 0.94 -0.75 4.49 5.01 1ab2A12 SER 41 HB2 0.02 -0.01 -0.18 -0.04 3.95 3.74 1ab2A12 SER 41 HB3 0.01 0.10 -0.04 -0.04 3.93 3.96 1ab2A12 PRO 42 HA 0.02 -0.02 0.61 -0.51 4.44 4.53 1ab2A12 PRO 42 HB2 0.01 0.06 0.06 -0.04 2.28 2.38 1ab2A12 PRO 42 HB3 0.01 0.02 0.07 -0.04 2.02 2.09 1ab2A12 PRO 42 HG2 0.01 0.06 0.13 -0.04 2.03 2.19 1ab2A12 PRO 42 HG3 0.01 0.06 0.07 -0.04 2.03 2.13 1ab2A12 PRO 42 HD2 0.01 0.13 0.18 -0.04 3.68 3.96 1ab2A12 PRO 42 HD3 0.01 0.22 0.13 -0.04 3.65 3.97 1ab2A12 GLY 43 H 0.03 0.10 0.33 -0.55 8.43 8.33 1ab2A12 GLY 43 HA2 0.03 0.00 0.32 -0.51 4.01 3.86 1ab2A12 GLY 43 HA3 0.03 0.24 0.84 -0.51 4.01 4.62 1ab2A12 GLN 44 H 0.03 0.18 0.18 -0.55 8.47 8.31 1ab2A12 GLN 44 HA 0.05 0.26 0.90 -0.75 4.36 4.81 1ab2A12 GLN 44 HB2 0.03 -0.13 -0.03 -0.04 2.15 1.98 1ab2A12 GLN 44 HB3 0.04 0.06 0.06 -0.04 2.02 2.14 1ab2A12 GLN 44 HG2 0.03 -0.12 -0.44 -0.04 2.40 1.83 1ab2A12 GLN 44 HG3 0.02 0.03 -0.06 -0.04 2.39 2.34 1ab2A12 GLN 44 HE21 0.04 0.04 -0.21 -0.04 6.97 6.79 1ab2A12 GLN 44 HE22 0.04 0.01 -0.10 -0.04 7.69 7.60 1ab2A12 ARG 45 H 0.06 0.24 0.14 -0.55 8.46 8.35 1ab2A12 ARG 45 HA 0.07 0.08 0.75 -0.75 4.34 4.48 1ab2A12 ARG 45 HB2 0.10 0.02 -0.08 -0.04 1.90 1.89 1ab2A12 ARG 45 HB3 0.08 -0.05 0.01 -0.04 1.80 1.80 1ab2A12 ARG 45 HG2 0.12 0.16 0.20 -0.04 1.67 2.11 1ab2A12 ARG 45 HG3 0.17 -0.06 0.08 -0.04 1.67 1.82 1ab2A12 ARG 45 HD2 0.08 -0.10 -0.17 -0.04 3.22 2.99 1ab2A12 ARG 45 HD3 0.09 -0.04 -0.50 -0.04 3.22 2.72 1ab2A12 SER 46 H 0.09 0.30 -0.31 -0.55 8.46 7.99 1ab2A12 SER 46 HA 0.08 0.13 0.99 -0.75 4.49 4.94 1ab2A12 SER 46 HB2 0.09 0.04 -0.06 -0.04 3.95 3.99 1ab2A12 SER 46 HB3 0.07 0.02 0.03 -0.04 3.93 4.01 1ab2A12 ILE 47 H 0.12 0.52 0.27 -0.55 8.25 8.61 1ab2A12 ILE 47 HA 0.10 0.07 0.97 -0.75 4.18 4.57 1ab2A12 ILE 47 HB 0.08 -0.01 -0.13 -0.04 1.89 1.78 1ab2A12 ILE 47 HG12 -0.00 0.02 -0.06 -0.04 1.49 1.41 1ab2A12 ILE 47 HG13 0.03 -0.02 0.11 -0.04 1.21 1.30 1ab2A12 ILE 47 HG23 0.11 0.00 -0.20 -0.04 0.93 0.80 1ab2A12 ILE 47 HD13 -0.07 -0.00 -0.09 -0.04 0.88 0.68 1ab2A12 SER 48 H 0.11 0.23 0.14 -0.55 8.46 8.38 1ab2A12 SER 48 HA -0.00 0.26 1.21 -0.75 4.49 5.21 1ab2A12 SER 48 HB2 0.10 0.18 0.02 -0.04 3.95 4.21 1ab2A12 SER 48 HB3 0.03 -0.13 0.05 -0.04 3.93 3.84 1ab2A12 LEU 49 H -0.15 0.73 0.36 -0.55 8.37 8.77 1ab2A12 LEU 49 HA -0.78 0.12 1.03 -0.75 4.35 3.96 1ab2A12 LEU 49 HB2 -0.22 -0.00 -0.11 -0.04 1.64 1.26 1ab2A12 LEU 49 HB3 -1.36 0.03 -0.10 -0.04 1.64 0.17 1ab2A12 LEU 49 HG -0.02 -0.12 -0.48 -0.04 1.64 0.97 1ab2A12 LEU 49 HD13 0.11 0.05 -0.16 -0.04 0.93 0.89 1ab2A12 LEU 49 HD23 0.01 -0.01 -0.19 -0.04 0.89 0.67 1ab2A12 ARG 50 H -0.63 0.41 0.28 -0.55 8.46 7.96 1ab2A12 ARG 50 HA -0.19 0.21 1.23 -0.75 4.34 4.84 1ab2A12 ARG 50 HB2 -0.19 -0.01 -0.00 -0.04 1.90 1.66 1ab2A12 ARG 50 HB3 -0.27 -0.08 0.36 -0.04 1.80 1.76 1ab2A12 ARG 50 HG2 -0.16 -0.10 -0.07 -0.04 1.67 1.29 1ab2A12 ARG 50 HG3 -0.16 -0.04 -0.23 -0.04 1.67 1.20 1ab2A12 ARG 50 HD2 -0.09 -0.03 0.13 -0.04 3.22 3.19 1ab2A12 ARG 50 HD3 -0.14 0.02 0.01 -0.04 3.22 3.07 1ab2A12 TYR 51 H -0.04 1.00 0.40 -0.55 8.29 9.09 1ab2A12 TYR 51 HA -0.11 0.25 0.89 -0.75 4.56 4.83 1ab2A12 TYR 51 HB2 -0.26 0.18 0.12 -0.04 3.06 3.05 1ab2A12 TYR 51 HB3 -0.09 -0.14 0.17 -0.04 2.98 2.87 1ab2A12 TYR 51 HD2 0.05 -0.03 -0.17 -0.04 7.15 6.95 1ab2A12 TYR 51 HE2 0.06 -0.03 -0.07 -0.04 6.85 6.76 1ab2A12 GLU 52 H 0.19 0.17 0.11 -0.55 8.60 8.52 1ab2A12 GLU 52 HA -0.02 0.20 0.48 -0.75 4.29 4.20 1ab2A12 GLU 52 HB2 0.04 0.02 0.15 -0.04 2.09 2.25 1ab2A12 GLU 52 HB3 0.05 -0.02 0.20 -0.04 1.99 2.18 1ab2A12 GLU 52 HG2 -0.01 0.05 0.05 -0.04 2.34 2.39 1ab2A12 GLU 52 HG3 0.00 0.00 0.05 -0.04 2.34 2.36 1ab2A12 GLY 53 H -0.04 0.83 -0.26 -0.55 8.43 8.41 1ab2A12 GLY 53 HA2 -0.05 0.19 0.34 -0.51 4.01 3.98 1ab2A12 GLY 53 HA3 -0.03 0.16 0.80 -0.51 4.01 4.43 1ab2A12 ARG 54 H -0.05 -0.09 -0.32 -0.55 8.46 7.44 1ab2A12 ARG 54 HA -0.20 0.29 0.98 -0.75 4.34 4.65 1ab2A12 ARG 54 HB2 -0.19 -0.00 -0.11 -0.04 1.90 1.56 1ab2A12 ARG 54 HB3 -0.62 -0.06 -0.09 -0.04 1.80 0.98 1ab2A12 ARG 54 HG2 -0.39 -0.02 -0.06 -0.04 1.67 1.16 1ab2A12 ARG 54 HG3 -0.48 0.04 0.01 -0.04 1.67 1.21 1ab2A12 ARG 54 HD2 -0.13 0.02 0.02 -0.04 3.22 3.09 1ab2A12 ARG 54 HD3 -0.13 0.07 -0.15 -0.04 3.22 2.97 1ab2A12 VAL 55 H -0.28 0.24 0.17 -0.55 8.24 7.82 1ab2A12 VAL 55 HA -0.28 0.25 1.16 -0.75 4.13 4.50 1ab2A12 VAL 55 HB -0.10 0.00 0.13 -0.04 2.12 2.12 1ab2A12 VAL 55 HG13 -0.18 -0.00 -0.14 -0.04 0.97 0.61 1ab2A12 VAL 55 HG23 -0.11 0.02 -0.10 -0.04 0.95 0.72 1ab2A12 TYR 56 H -0.22 0.86 0.41 -0.55 8.29 8.79 1ab2A12 TYR 56 HA -0.10 0.19 0.99 -0.75 4.56 4.88 1ab2A12 TYR 56 HB2 -0.09 -0.00 0.07 -0.04 3.06 3.00 1ab2A12 TYR 56 HB3 0.02 -0.02 -0.04 -0.04 2.98 2.90 1ab2A12 TYR 56 HD2 -0.03 0.01 -0.08 -0.04 7.15 7.01 1ab2A12 TYR 56 HE2 -1.14 0.01 -0.08 -0.04 6.85 5.61 1ab2A12 HIS 57 H 0.24 0.24 0.16 -0.55 8.41 8.50 1ab2A12 HIS 57 HA 0.11 0.27 1.16 -0.75 4.63 5.41 1ab2A12 HIS 57 HB2 0.03 -0.01 0.15 -0.04 3.26 3.40 1ab2A12 HIS 57 HB3 0.05 0.01 0.07 -0.04 3.20 3.28 1ab2A12 HIS 57 HD2 0.04 0.04 -0.04 -0.04 6.97 6.96 1ab2A12 HIS 57 HE1 0.02 0.08 -0.01 -0.04 7.75 7.79 1ab2A12 TYR 58 H 0.23 0.42 0.16 -0.55 8.29 8.56 1ab2A12 TYR 58 HA 0.02 0.18 0.99 -0.75 4.56 5.00 1ab2A12 TYR 58 HB2 0.01 -0.05 0.01 -0.04 3.06 2.99 1ab2A12 TYR 58 HB3 0.01 -0.00 -0.03 -0.04 2.98 2.92 1ab2A12 TYR 58 HD2 -0.05 -0.01 -0.14 -0.04 7.15 6.92 1ab2A12 TYR 58 HE2 -0.11 0.06 -0.03 -0.04 6.85 6.73 1ab2A12 ARG 59 H -0.08 0.18 0.16 -0.55 8.46 8.17 1ab2A12 ARG 59 HA 0.06 -0.01 0.63 -0.75 4.34 4.27 1ab2A12 ARG 59 HB2 -0.04 -0.01 0.16 -0.04 1.90 1.97 1ab2A12 ARG 59 HB3 -0.01 0.14 -0.03 -0.04 1.80 1.86 1ab2A12 ARG 59 HG2 0.02 0.02 0.08 -0.04 1.67 1.75 1ab2A12 ARG 59 HG3 0.03 -0.07 0.04 -0.04 1.67 1.63 1ab2A12 ARG 59 HD2 -0.01 -0.02 0.04 -0.04 3.22 3.19 1ab2A12 ARG 59 HD3 -0.02 0.02 0.04 -0.04 3.22 3.22 1ab2A12 ILE 60 H 0.06 0.31 0.32 -0.55 8.25 8.39 1ab2A12 ILE 60 HA 0.09 0.03 0.42 -0.75 4.18 3.96 1ab2A12 ILE 60 HB 0.07 -0.01 0.11 -0.04 1.89 2.02 1ab2A12 ILE 60 HG12 0.08 -0.04 -0.02 -0.04 1.49 1.47 1ab2A12 ILE 60 HG13 0.08 -0.17 -0.36 -0.04 1.21 0.72 1ab2A12 ILE 60 HG23 0.09 -0.05 -0.10 -0.04 0.93 0.83 1ab2A12 ILE 60 HD13 0.08 -0.02 -0.17 -0.04 0.88 0.74 1ab2A12 ASN 61 H 0.04 0.09 0.04 -0.55 8.53 8.14 1ab2A12 ASN 61 HA -0.02 0.21 0.95 -0.75 4.76 5.15 1ab2A12 ASN 61 HB2 -0.13 0.05 -0.02 -0.04 2.88 2.75 1ab2A12 ASN 61 HB3 -0.24 -0.07 -0.11 -0.04 2.79 2.32 1ab2A12 ASN 61 HD21 -0.67 -0.01 -0.05 -0.04 7.03 6.26 1ab2A12 ASN 61 HD22 -1.00 -0.11 -0.12 -0.04 7.74 6.47 1ab2A12 THR 62 H 0.07 0.22 0.14 -0.55 8.28 8.16 1ab2A12 THR 62 HA 0.23 0.32 1.04 -0.75 4.39 5.23 1ab2A12 THR 62 HB 0.09 0.01 0.00 -0.04 4.32 4.38 1ab2A12 THR 62 HG23 0.09 0.07 -0.21 -0.04 1.22 1.13 1ab2A12 ALA 63 H 0.18 0.47 0.14 -0.55 8.40 8.64 1ab2A12 ALA 63 HA 0.12 0.22 0.56 -0.75 4.34 4.49 1ab2A12 ALA 63 HB3 -0.22 0.01 0.11 -0.04 1.41 1.27 1ab2A12 SER 64 H 0.10 0.05 -0.85 -0.55 8.46 7.21 1ab2A12 SER 64 HA 0.05 0.05 0.22 -0.75 4.49 4.05 1ab2A12 SER 64 HB2 0.04 0.01 -0.39 -0.04 3.95 3.57 1ab2A12 SER 64 HB3 0.02 0.08 0.27 -0.04 3.93 4.25 1ab2A12 ASP 65 H 0.01 0.19 -0.89 -0.55 8.40 7.17 1ab2A12 ASP 65 HA 0.01 0.14 0.41 -0.75 4.63 4.44 1ab2A12 ASP 65 HB2 0.00 0.01 -0.04 -0.04 2.71 2.64 1ab2A12 ASP 65 HB3 -0.01 0.08 0.06 -0.04 2.70 2.79 1ab2A12 GLY 66 H 0.04 -0.06 -0.05 -0.55 8.43 7.81 1ab2A12 GLY 66 HA2 0.05 0.10 0.24 -0.51 4.01 3.88 1ab2A12 GLY 66 HA3 0.04 0.13 0.40 -0.51 4.01 4.06 1ab2A12 LYS 67 H 0.03 0.02 0.11 -0.55 8.42 8.02 1ab2A12 LYS 67 HA 0.07 0.09 0.55 -0.75 4.32 4.28 1ab2A12 LYS 67 HB2 0.01 -0.10 0.04 -0.04 1.87 1.79 1ab2A12 LYS 67 HB3 0.04 0.21 0.01 -0.04 1.79 2.01 1ab2A12 LYS 67 HG2 0.02 0.03 0.00 -0.04 1.46 1.47 1ab2A12 LYS 67 HG3 0.01 -0.11 0.08 -0.04 1.46 1.40 1ab2A12 LYS 67 HD2 -0.02 0.03 -0.03 -0.04 1.69 1.63 1ab2A12 LYS 67 HD3 -0.04 -0.00 -0.03 -0.04 1.68 1.56 1ab2A12 LYS 67 HE2 -0.03 0.01 -0.18 -0.04 2.99 2.75 1ab2A12 LYS 67 HE3 0.00 -0.04 -0.15 -0.04 2.99 2.77 1ab2A12 LEU 68 H 0.15 0.50 0.23 -0.55 8.37 8.70 1ab2A12 LEU 68 HA 0.19 0.27 0.99 -0.75 4.35 5.04 1ab2A12 LEU 68 HB2 0.18 -0.13 -0.04 -0.04 1.64 1.61 1ab2A12 LEU 68 HB3 0.14 -0.02 -0.05 -0.04 1.64 1.68 1ab2A12 LEU 68 HG 0.10 0.09 -0.09 -0.04 1.64 1.70 1ab2A12 LEU 68 HD13 0.07 -0.02 -0.18 -0.04 0.93 0.76 1ab2A12 LEU 68 HD23 0.09 0.05 -0.16 -0.04 0.89 0.83 1ab2A12 TYR 69 H 0.33 0.61 0.18 -0.55 8.29 8.85 1ab2A12 TYR 69 HA 0.11 0.12 1.08 -0.75 4.56 5.10 1ab2A12 TYR 69 HB2 -0.04 0.30 -0.01 -0.04 3.06 3.26 1ab2A12 TYR 69 HB3 -0.01 -0.14 -0.17 -0.04 2.98 2.62 1ab2A12 TYR 69 HD2 0.02 0.06 -0.59 -0.04 7.15 6.61 1ab2A12 TYR 69 HE2 0.02 0.10 -0.44 -0.04 6.85 6.49 1ab2A12 VAL 70 H 0.28 0.16 0.09 -0.55 8.24 8.21 1ab2A12 VAL 70 HA -0.08 0.07 0.47 -0.75 4.13 3.84 1ab2A12 VAL 70 HB 0.38 -0.01 0.02 -0.04 2.12 2.47 1ab2A12 VAL 70 HG13 0.03 0.01 -0.06 -0.04 0.97 0.92 1ab2A12 VAL 70 HG23 0.32 -0.01 -0.03 -0.04 0.95 1.19 1ab2A12 SER 71 H 0.11 0.32 -0.32 -0.55 8.46 8.03 1ab2A12 SER 71 HA 0.04 0.21 0.74 -0.75 4.49 4.72 1ab2A12 SER 71 HB2 0.14 0.12 -0.34 -0.04 3.95 3.83 1ab2A12 SER 71 HB3 0.15 -0.17 -0.02 -0.04 3.93 3.85 1ab2A12 SER 72 H 0.18 0.24 0.08 -0.55 8.46 8.41 1ab2A12 SER 72 HA 0.31 0.09 0.25 -0.75 4.49 4.38 1ab2A12 SER 72 HB2 0.15 0.00 0.11 -0.04 3.95 4.17 1ab2A12 SER 72 HB3 0.07 0.04 -0.03 -0.04 3.93 3.97 1ab2A12 GLU 73 H 0.10 -0.07 -0.86 -0.55 8.60 7.23 1ab2A12 GLU 73 HA 0.01 0.19 0.73 -0.75 4.29 4.47 1ab2A12 GLU 73 HB2 0.04 0.03 -0.03 -0.04 2.09 2.09 1ab2A12 GLU 73 HB3 0.03 0.02 0.01 -0.04 1.99 2.01 1ab2A12 GLU 73 HG2 0.07 -0.09 -0.05 -0.04 2.34 2.22 1ab2A12 GLU 73 HG3 0.09 -0.01 -0.07 -0.04 2.34 2.30 1ab2A12 SER 74 H 0.08 0.57 -0.16 -0.55 8.46 8.41 1ab2A12 SER 74 HA -0.24 0.18 0.90 -0.75 4.49 4.58 1ab2A12 SER 74 HB2 0.18 -0.12 0.06 -0.04 3.95 4.03 1ab2A12 SER 74 HB3 -0.20 0.01 0.00 -0.04 3.93 3.71 1ab2A12 ARG 75 H -0.45 0.25 0.11 -0.55 8.46 7.82 1ab2A12 ARG 75 HA -0.08 0.13 1.04 -0.75 4.34 4.68 1ab2A12 ARG 75 HB2 -0.13 -0.02 -0.16 -0.04 1.90 1.55 1ab2A12 ARG 75 HB3 -0.05 -0.02 -0.09 -0.04 1.80 1.60 1ab2A12 ARG 75 HG2 -0.09 -0.03 -0.51 -0.04 1.67 1.00 1ab2A12 ARG 75 HG3 -0.16 0.02 -0.08 -0.04 1.67 1.41 1ab2A12 ARG 75 HD2 -0.17 -0.06 -0.09 -0.04 3.22 2.86 1ab2A12 ARG 75 HD3 -0.24 0.02 -0.14 -0.04 3.22 2.82 1ab2A12 PHE 76 H 0.10 0.63 0.12 -0.55 8.34 8.63 1ab2A12 PHE 76 HA 0.01 0.19 0.84 -0.75 4.62 4.90 1ab2A12 PHE 76 HB2 0.03 0.13 0.04 -0.04 3.15 3.30 1ab2A12 PHE 76 HB3 0.01 -0.19 0.11 -0.04 3.06 2.95 1ab2A12 PHE 76 HD2 -0.01 0.02 -0.04 -0.04 7.28 7.21 1ab2A12 PHE 76 HE2 -0.17 -0.01 -0.05 -0.04 7.38 7.10 1ab2A12 PHE 76 HZ -0.13 0.02 -0.01 -0.04 7.32 7.15 1ab2A12 ASN 77 H 0.18 0.02 0.23 -0.55 8.53 8.42 1ab2A12 ASN 77 HA 0.09 0.16 1.05 -0.75 4.76 5.30 1ab2A12 ASN 77 HB2 0.06 -0.01 0.07 -0.04 2.88 2.97 1ab2A12 ASN 77 HB3 0.05 0.06 0.03 -0.04 2.79 2.88 1ab2A12 ASN 77 HD21 0.07 -0.06 -0.04 -0.04 7.03 6.96 1ab2A12 ASN 77 HD22 0.02 0.09 -0.14 -0.04 7.74 7.67 1ab2A12 THR 78 H 0.10 -0.04 0.21 -0.55 8.28 8.00 1ab2A12 THR 78 HA 0.01 0.29 0.98 -0.75 4.39 4.92 1ab2A12 THR 78 HB 0.02 -0.01 0.15 -0.04 4.32 4.44 1ab2A12 THR 78 HG23 -0.08 -0.02 -0.06 -0.04 1.22 1.03 1ab2A12 LEU 79 H -0.02 0.27 0.14 -0.55 8.37 8.21 1ab2A12 LEU 79 HA -0.02 0.11 0.33 -0.75 4.35 4.01 1ab2A12 LEU 79 HB2 -0.02 0.06 -0.00 -0.04 1.64 1.63 1ab2A12 LEU 79 HB3 0.02 0.10 0.09 -0.04 1.64 1.80 1ab2A12 LEU 79 HG -0.13 -0.25 0.18 -0.04 1.64 1.40 1ab2A12 LEU 79 HD13 -0.42 0.03 0.02 -0.04 0.93 0.52 1ab2A12 LEU 79 HD23 0.01 0.05 0.07 -0.04 0.89 0.98 1ab2A12 ALA 80 H -0.14 0.13 -0.09 -0.55 8.40 7.75 1ab2A12 ALA 80 HA 0.05 0.08 0.33 -0.75 4.34 4.05 1ab2A12 ALA 80 HB3 -0.72 0.04 0.05 -0.04 1.41 0.73 1ab2A12 GLU 81 H -0.11 0.02 -0.27 -0.55 8.60 7.69 1ab2A12 GLU 81 HA 0.01 0.07 0.33 -0.75 4.29 3.94 1ab2A12 GLU 81 HB2 0.00 -0.10 0.20 -0.04 2.09 2.15 1ab2A12 GLU 81 HB3 0.04 0.04 0.03 -0.04 1.99 2.05 1ab2A12 GLU 81 HG2 0.07 0.00 0.07 -0.04 2.34 2.44 1ab2A12 GLU 81 HG3 0.11 -0.02 0.08 -0.04 2.34 2.47 1ab2A12 LEU 82 H -0.31 0.48 -0.26 -0.55 8.37 7.72 1ab2A12 LEU 82 HA -2.34 0.02 0.39 -0.75 4.35 1.66 1ab2A12 LEU 82 HB2 -0.06 -0.01 0.04 -0.04 1.64 1.57 1ab2A12 LEU 82 HB3 -0.16 0.19 0.20 -0.04 1.64 1.82 1ab2A12 LEU 82 HG -0.09 -0.06 -0.07 -0.04 1.64 1.38 1ab2A12 LEU 82 HD13 0.20 -0.01 -0.11 -0.04 0.93 0.97 1ab2A12 LEU 82 HD23 0.02 -0.00 -0.28 -0.04 0.89 0.59 1ab2A12 VAL 83 H -0.26 0.56 0.04 -0.55 8.24 8.03 1ab2A12 VAL 83 HA -0.17 -0.01 0.31 -0.75 4.13 3.51 1ab2A12 VAL 83 HB -0.43 0.02 0.08 -0.04 2.12 1.75 1ab2A12 VAL 83 HG13 -0.32 0.00 -0.23 -0.04 0.97 0.38 1ab2A12 VAL 83 HG23 -0.67 -0.01 -0.06 -0.04 0.95 0.18 1ab2A12 HIS 84 H -0.04 0.98 -0.14 -0.55 8.41 8.66 1ab2A12 HIS 84 HA 0.07 0.00 0.30 -0.75 4.63 4.25 1ab2A12 HIS 84 HB2 -0.02 -0.00 0.07 -0.04 3.26 3.26 1ab2A12 HIS 84 HB3 0.00 0.03 0.01 -0.04 3.20 3.20 1ab2A12 HIS 84 HD2 0.17 0.02 -0.00 -0.04 6.97 7.11 1ab2A12 HIS 84 HE1 0.06 0.01 -0.03 -0.04 7.75 7.75 1ab2A12 HIS 85 H -0.18 0.53 -0.12 -0.55 8.41 8.10 1ab2A12 HIS 85 HA -0.01 0.05 0.56 -0.75 4.63 4.48 1ab2A12 HIS 85 HB2 0.13 -0.02 0.12 -0.04 3.26 3.45 1ab2A12 HIS 85 HB3 -0.30 0.09 0.18 -0.04 3.20 3.13 1ab2A12 HIS 85 HD2 0.21 -0.08 -0.03 -0.04 6.97 7.03 1ab2A12 HIS 85 HE1 0.09 -0.01 0.05 -0.04 7.75 7.83 1ab2A12 HIS 86 H -0.22 0.67 -0.04 -0.55 8.41 8.27 1ab2A12 HIS 86 HA -0.22 0.05 0.20 -0.75 4.63 3.90 1ab2A12 HIS 86 HB2 -0.15 0.01 0.04 -0.04 3.26 3.12 1ab2A12 HIS 86 HB3 -0.13 -0.01 0.14 -0.04 3.20 3.16 1ab2A12 HIS 86 HD2 -0.16 0.20 0.10 -0.04 6.97 7.06 1ab2A12 HIS 86 HE1 0.20 -0.09 -0.00 -0.04 7.75 7.81 1ab2A12 SER 87 H -0.04 0.13 -1.11 -0.55 8.46 6.88 1ab2A12 SER 87 HA -0.13 0.03 0.67 -0.75 4.49 4.32 1ab2A12 SER 87 HB2 0.01 -0.02 -0.08 -0.04 3.95 3.82 1ab2A12 SER 87 HB3 0.05 0.24 0.11 -0.04 3.93 4.29 1ab2A12 THR 88 H -0.06 0.14 -0.09 -0.55 8.28 7.72 1ab2A12 THR 88 HA -0.02 0.21 0.91 -0.75 4.39 4.73 1ab2A12 THR 88 HB -0.00 -0.03 0.05 -0.04 4.32 4.29 1ab2A12 THR 88 HG23 -0.01 -0.02 -0.18 -0.04 1.22 0.96 1ab2A12 VAL 89 H -0.16 0.62 0.19 -0.55 8.24 8.35 1ab2A12 VAL 89 HA -0.06 0.20 0.84 -0.75 4.13 4.35 1ab2A12 VAL 89 HB -0.16 -0.00 0.19 -0.04 2.12 2.11 1ab2A12 VAL 89 HG13 0.07 -0.01 -0.09 -0.04 0.97 0.90 1ab2A12 VAL 89 HG23 0.03 -0.00 -0.22 -0.04 0.95 0.71 1ab2A12 ALA 90 H -0.07 0.26 -0.19 -0.55 8.40 7.85 1ab2A12 ALA 90 HA -0.00 -0.14 0.47 -0.75 4.34 3.92 1ab2A12 ALA 90 HB3 -0.13 0.04 0.00 -0.04 1.41 1.29 1ab2A12 ASP 91 H 0.10 0.62 0.27 -0.55 8.40 8.83 1ab2A12 ASP 91 HA 0.06 0.10 0.26 -0.75 4.63 4.29 1ab2A12 ASP 91 HB2 0.21 -0.03 0.04 -0.04 2.71 2.89 1ab2A12 ASP 91 HB3 0.37 0.10 0.05 -0.04 2.70 3.19 1ab2A12 GLY 92 H -0.39 -0.08 -0.56 -0.55 8.43 6.86 1ab2A12 GLY 92 HA2 -0.03 0.25 0.74 -0.51 4.01 4.47 1ab2A12 GLY 92 HA3 -0.17 -0.16 0.14 -0.51 4.01 3.32 1ab2A12 LEU 93 H -1.02 -0.04 0.01 -0.55 8.37 6.77 1ab2A12 LEU 93 HA -0.98 0.02 0.44 -0.75 4.35 3.07 1ab2A12 LEU 93 HB2 -0.29 0.29 -0.09 -0.04 1.64 1.51 1ab2A12 LEU 93 HB3 -0.47 -0.07 0.01 -0.04 1.64 1.08 1ab2A12 LEU 93 HG -0.85 -0.05 0.09 -0.04 1.64 0.78 1ab2A12 LEU 93 HD13 -0.02 0.01 -0.06 -0.04 0.93 0.83 1ab2A12 LEU 93 HD23 -0.24 -0.02 -0.06 -0.04 0.89 0.53 1ab2A12 ILE 94 H -0.82 -0.00 0.10 -0.55 8.25 6.98 1ab2A12 ILE 94 HA -0.15 0.13 0.32 -0.75 4.18 3.72 1ab2A12 ILE 94 HB -0.13 0.04 0.09 -0.04 1.89 1.86 1ab2A12 ILE 94 HG12 0.10 -0.12 -0.04 -0.04 1.49 1.39 1ab2A12 ILE 94 HG13 0.00 0.07 -0.18 -0.04 1.21 1.06 1ab2A12 ILE 94 HG23 -0.29 -0.01 0.07 -0.04 0.93 0.66 1ab2A12 ILE 94 HD13 -0.17 -0.00 -0.03 -0.04 0.88 0.63 1ab2A12 THR 95 H -0.01 -0.05 -0.03 -0.55 8.28 7.64 1ab2A12 THR 95 HA 0.04 0.16 0.47 -0.75 4.39 4.30 1ab2A12 THR 95 HB 0.06 -0.01 -0.01 -0.04 4.32 4.32 1ab2A12 THR 95 HG23 -0.04 -0.04 -0.22 -0.04 1.22 0.89 1ab2A12 THR 96 H 0.12 0.17 0.06 -0.55 8.28 8.07 1ab2A12 THR 96 HA -0.05 0.22 0.92 -0.75 4.39 4.72 1ab2A12 THR 96 HB -0.07 0.09 -0.22 -0.04 4.32 4.09 1ab2A12 THR 96 HG23 -0.01 0.01 -0.15 -0.04 1.22 1.03 1ab2A12 LEU 97 H -0.58 0.15 0.04 -0.55 8.37 7.44 1ab2A12 LEU 97 HA -5.17 -0.10 0.23 -0.75 4.35 -1.45 1ab2A12 LEU 97 HB2 -0.74 -0.09 -0.05 -0.04 1.64 0.72 1ab2A12 LEU 97 HB3 -0.87 -0.03 0.03 -0.04 1.64 0.73 1ab2A12 LEU 97 HG -0.37 0.09 -0.03 -0.04 1.64 1.29 1ab2A12 LEU 97 HD13 -0.65 -0.03 -0.14 -0.04 0.93 0.06 1ab2A12 LEU 97 HD23 -0.30 0.08 -0.12 -0.04 0.89 0.51 1ab2A12 HIS 98 H -0.44 -0.02 0.01 -0.55 8.41 7.41 1ab2A12 HIS 98 HA -0.06 0.19 0.80 -0.75 4.63 4.80 1ab2A12 HIS 98 HB2 0.03 0.20 -0.08 -0.04 3.26 3.37 1ab2A12 HIS 98 HB3 0.18 0.10 0.08 -0.04 3.20 3.52 1ab2A12 HIS 98 HD2 -0.00 0.07 0.06 -0.04 6.97 7.06 1ab2A12 HIS 98 HE1 0.05 -0.06 0.04 -0.04 7.75 7.73 1ab2A12 TYR 99 H 0.07 0.05 -0.09 -0.55 8.29 7.77 1ab2A12 TYR 99 HA 0.08 0.23 0.76 -0.75 4.56 4.88 1ab2A12 TYR 99 HB2 0.26 -0.33 0.08 -0.04 3.06 3.04 1ab2A12 TYR 99 HB3 0.18 0.10 0.35 -0.04 2.98 3.57 1ab2A12 TYR 99 HD2 0.15 0.28 0.23 -0.04 7.15 7.77 1ab2A12 TYR 99 HE2 0.07 0.00 0.03 -0.04 6.85 6.91 1ab2A12 PRO 100 HA 0.42 0.06 0.19 -0.51 4.44 4.60 1ab2A12 PRO 100 HB2 0.08 0.03 0.14 -0.04 2.28 2.49 1ab2A12 PRO 100 HB3 0.38 -0.05 -0.01 -0.04 2.02 2.30 1ab2A12 PRO 100 HG2 -0.03 0.07 -0.04 -0.04 2.03 1.99 1ab2A12 PRO 100 HG3 0.01 0.09 -0.04 -0.04 2.03 2.04 1ab2A12 PRO 100 HD2 -0.05 0.20 -0.17 -0.04 3.68 3.62 1ab2A12 PRO 100 HD3 -0.02 -0.06 -0.14 -0.04 3.65 3.38 1ab2A12 ALA 101 H -0.03 0.31 -0.87 -0.55 8.40 7.26 1ab2A12 ALA 101 HA -0.09 0.08 0.55 -0.75 4.34 4.13 1ab2A12 ALA 101 HB3 -0.25 -0.03 0.02 -0.04 1.41 1.11 1ab2A12 PRO 102 HA -0.06 0.00 0.52 -0.51 4.44 4.39 1ab2A12 PRO 102 HB2 -0.06 0.03 0.04 -0.04 2.28 2.25 1ab2A12 PRO 102 HB3 -0.09 -0.03 0.09 -0.04 2.02 1.94 1ab2A12 PRO 102 HG2 -0.06 -0.02 0.14 -0.04 2.03 2.05 1ab2A12 PRO 102 HG3 -0.08 0.01 0.14 -0.04 2.03 2.06 1ab2A12 PRO 102 HD2 -0.07 0.00 0.22 -0.04 3.68 3.79 1ab2A12 PRO 102 HD3 -0.06 0.41 0.47 -0.04 3.65 4.42 1ab2A12 LYS 103 H -0.05 0.16 0.12 -0.55 8.42 8.09 1ab2A12 LYS 103 HA -0.05 0.12 0.74 -0.75 4.32 4.38 1ab2A12 LYS 103 HB2 -0.05 -0.03 0.04 -0.04 1.87 1.78 1ab2A12 LYS 103 HB3 -0.11 0.04 -0.05 -0.04 1.79 1.62 1ab2A12 LYS 103 HG2 -0.37 -0.02 -0.10 -0.04 1.46 0.93 1ab2A12 LYS 103 HG3 -0.05 -0.03 -0.06 -0.04 1.46 1.28 1ab2A12 LYS 103 HD2 -0.01 0.03 -0.30 -0.04 1.69 1.38 1ab2A12 LYS 103 HD3 0.04 -0.06 -0.20 -0.04 1.68 1.43 1ab2A12 LYS 103 HE2 0.06 -0.05 -0.27 -0.04 2.99 2.69 1ab2A12 LYS 103 HE3 0.03 -0.00 -1.18 -0.04 2.99 1.79 1ab2A12 ARG 104 H -0.01 0.02 0.12 -0.55 8.46 8.05 1ab2A12 ARG 104 HA 0.00 0.24 0.84 -0.75 4.34 4.67 1ab2A12 ARG 104 HB2 0.00 -0.06 0.12 -0.04 1.90 1.91 1ab2A12 ARG 104 HB3 0.01 0.01 -0.06 -0.04 1.80 1.72 1ab2A12 ARG 104 HG2 -0.00 -0.02 -0.02 -0.04 1.67 1.58 1ab2A12 ARG 104 HG3 -0.01 0.08 -0.02 -0.04 1.67 1.69 1ab2A12 ARG 104 HD2 -0.02 0.02 -0.07 -0.04 3.22 3.11 1ab2A12 ARG 104 HD3 -0.02 0.01 -0.09 -0.04 3.22 3.08 1ab2A12 GLY 105 H 0.03 0.00 0.05 -0.55 8.43 7.97 1ab2A12 GLY 105 HA2 0.04 0.31 0.50 -0.51 4.01 4.36 1ab2A12 GLY 105 HA3 0.03 0.03 0.32 -0.51 4.01 3.87 1ab2A12 ILE 106 H 0.02 0.28 0.08 -0.55 8.25 8.09 1ab2A12 ILE 106 HA -0.00 0.14 0.99 -0.75 4.18 4.56 1ab2A12 ILE 106 HB 0.01 0.04 -0.05 -0.04 1.89 1.85 1ab2A12 ILE 106 HG12 -0.05 0.01 -0.04 -0.04 1.49 1.36 1ab2A12 ILE 106 HG13 -0.18 -0.09 -0.17 -0.04 1.21 0.74 1ab2A12 ILE 106 HG23 -0.01 0.02 0.05 -0.04 0.93 0.94 1ab2A12 ILE 106 HD13 -0.06 0.02 0.01 -0.04 0.88 0.81 1ab2A12 HIS 107 H 0.05 0.18 0.08 -0.55 8.41 8.17 1ab2A12 HIS 107 HA 0.00 0.11 0.44 -0.75 4.63 4.43 1ab2A12 HIS 107 HB2 0.00 -0.00 -0.04 -0.04 3.26 3.18 1ab2A12 HIS 107 HB3 -0.00 0.04 0.06 -0.04 3.20 3.25 1ab2A12 HIS 107 HD2 0.00 0.06 -0.19 -0.04 6.97 6.80 1ab2A12 HIS 107 HE1 0.00 0.07 0.03 -0.04 7.75 7.81 1ab2A12 ARG 108 H -0.99 0.11 -0.03 -0.55 8.46 7.00 1ab2A12 ARG 108 HA -0.20 0.03 0.33 -0.75 4.34 3.75 1ab2A12 ARG 108 HB2 -0.08 0.05 -0.51 -0.04 1.90 1.32 1ab2A12 ARG 108 HB3 -0.03 0.05 0.23 -0.04 1.80 2.01 1ab2A12 ARG 108 HG2 -0.02 0.00 -0.04 -0.04 1.67 1.56 1ab2A12 ARG 108 HG3 -0.05 -0.01 0.02 -0.04 1.67 1.59 1ab2A12 ARG 108 HD2 -0.03 -0.01 -0.02 -0.04 3.22 3.12 1ab2A12 ARG 108 HD3 -0.08 -0.05 -0.07 -0.04 3.22 2.98 1ab2A12 ASP 109 H 0.04 0.71 -0.26 -0.55 8.40 8.35 1ab2A12 ASP 109 HA 0.06 0.17 0.45 -0.75 4.63 4.56 1ab2A12 ASP 109 HB2 0.02 0.03 0.00 -0.04 2.71 2.72 1ab2A12 ASP 109 HB3 0.02 -0.01 0.04 -0.04 2.70 2.72