============================================================================= 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 -2.736 13.805 -5.411 -99.200 -91.000 TRP 11 1.040 -5.295 11.756 -8.853 -99.200 -91.000 TRP6 11 1.020 -3.213 10.688 -8.659 -99.200 -91.000 TYR 12 0.840 -1.123 6.285 -6.325 -99.200 -91.000 HIS 13 0.900 -9.033 3.209 -7.222 -99.200 -91.000 TYR 23 0.840 -19.865 -2.916 -16.022 -99.200 -91.000 PHE 33 1.000 -9.203 13.860 -16.708 -99.200 -91.000 TYR 51 0.840 -13.756 15.400 -24.315 -99.200 -91.000 TYR 56 0.840 -9.337 10.211 -25.259 -99.200 -91.000 HIS 57 0.900 -9.063 2.602 -21.581 -99.200 -91.000 TYR 58 0.840 -2.485 8.041 -25.183 -99.200 -91.000 TYR 69 0.840 9.103 10.355 -21.572 -99.200 -91.000 PHE 76 1.000 5.336 16.033 -14.301 -99.200 -91.000 HIS 84 0.900 -0.887 18.583 -7.909 -99.200 -91.000 HIS 85 0.900 3.214 19.964 -16.813 -99.200 -91.000 HIS 86 0.900 0.885 15.669 -18.256 -99.200 -91.000 HIS 98 0.900 -13.158 19.544 -14.743 -99.200 -91.000 TYR 99 0.840 -15.500 17.547 -11.888 -99.200 -91.000 HIS 107 0.900 -17.541 -1.660 1.831 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ab2A3 GLY 1 HA2 -0.00 0.01 0.12 -0.51 4.01 3.64 1ab2A3 GLY 1 HA3 -0.00 -0.14 0.20 -0.51 4.01 3.57 1ab2A3 SER 2 H -0.00 0.01 0.07 -0.55 8.46 8.00 1ab2A3 SER 2 HA -0.01 0.17 0.57 -0.75 4.49 4.47 1ab2A3 SER 2 HB2 -0.01 0.00 0.08 -0.04 3.95 3.99 1ab2A3 SER 2 HB3 -0.01 -0.11 0.16 -0.04 3.93 3.92 1ab2A3 GLY 3 H -0.01 -0.04 0.05 -0.55 8.43 7.89 1ab2A3 GLY 3 HA2 -0.03 0.14 0.46 -0.51 4.01 4.07 1ab2A3 GLY 3 HA3 -0.02 -0.03 0.23 -0.51 4.01 3.68 1ab2A3 ASN 4 H -0.00 -0.03 -0.04 -0.55 8.53 7.91 1ab2A3 ASN 4 HA 0.01 -0.03 0.31 -0.75 4.76 4.30 1ab2A3 ASN 4 HB2 0.00 -0.05 0.07 -0.04 2.88 2.87 1ab2A3 ASN 4 HB3 0.00 0.12 -0.03 -0.04 2.79 2.84 1ab2A3 ASN 4 HD21 -0.01 -0.16 0.02 -0.04 7.03 6.84 1ab2A3 ASN 4 HD22 -0.02 0.09 -0.11 -0.04 7.74 7.66 1ab2A3 SER 5 H -0.02 0.25 0.29 -0.55 8.46 8.44 1ab2A3 SER 5 HA -0.08 0.09 0.90 -0.75 4.49 4.65 1ab2A3 SER 5 HB2 0.03 -0.05 0.05 -0.04 3.95 3.93 1ab2A3 SER 5 HB3 0.04 -0.04 -0.14 -0.04 3.93 3.74 1ab2A3 LEU 6 H -0.32 0.22 0.21 -0.55 8.37 7.93 1ab2A3 LEU 6 HA -0.10 0.13 0.46 -0.75 4.35 4.08 1ab2A3 LEU 6 HB2 -0.12 -0.06 0.10 -0.04 1.64 1.52 1ab2A3 LEU 6 HB3 -0.10 0.32 -0.02 -0.04 1.64 1.80 1ab2A3 LEU 6 HG -0.28 -0.12 -0.24 -0.04 1.64 0.96 1ab2A3 LEU 6 HD13 -0.11 0.00 -0.11 -0.04 0.93 0.67 1ab2A3 LEU 6 HD23 -0.16 0.07 -0.33 -0.04 0.89 0.42 1ab2A3 GLU 7 H -0.11 0.17 0.09 -0.55 8.60 8.21 1ab2A3 GLU 7 HA -0.11 0.27 0.58 -0.75 4.29 4.27 1ab2A3 GLU 7 HB2 -0.06 -0.05 0.19 -0.04 2.09 2.13 1ab2A3 GLU 7 HB3 -0.07 0.04 0.23 -0.04 1.99 2.14 1ab2A3 GLU 7 HG2 -0.02 0.08 0.03 -0.04 2.34 2.39 1ab2A3 GLU 7 HG3 -0.01 -0.01 0.04 -0.04 2.34 2.32 1ab2A3 LYS 8 H -0.50 0.56 0.07 -0.55 8.42 8.00 1ab2A3 LYS 8 HA -0.26 0.02 0.29 -0.75 4.32 3.61 1ab2A3 LYS 8 HB2 -0.70 0.03 0.11 -0.04 1.87 1.26 1ab2A3 LYS 8 HB3 -0.69 -0.05 0.26 -0.04 1.79 1.27 1ab2A3 LYS 8 HG2 -0.31 -0.12 0.03 -0.04 1.46 1.02 1ab2A3 LYS 8 HG3 -1.24 -0.09 0.02 -0.04 1.46 0.11 1ab2A3 LYS 8 HD2 -0.61 -0.05 -0.10 -0.04 1.69 0.90 1ab2A3 LYS 8 HD3 -0.18 0.13 -0.12 -0.04 1.68 1.47 1ab2A3 LYS 8 HE2 -0.17 -0.09 -0.02 -0.04 2.99 2.67 1ab2A3 LYS 8 HE3 -0.10 0.01 -0.04 -0.04 2.99 2.82 1ab2A3 HIS 9 H -0.79 -0.04 0.14 -0.55 8.41 7.17 1ab2A3 HIS 9 HA -0.39 0.35 0.88 -0.75 4.63 4.72 1ab2A3 HIS 9 HB2 -3.01 -0.10 0.07 -0.04 3.26 0.19 1ab2A3 HIS 9 HB3 -0.85 -0.02 0.18 -0.04 3.20 2.46 1ab2A3 HIS 9 HD2 -0.27 0.29 -0.68 -0.04 6.97 6.26 1ab2A3 HIS 9 HE1 -0.23 0.02 -0.10 -0.04 7.75 7.39 1ab2A3 SER 10 H -0.23 0.20 0.13 -0.55 8.46 8.00 1ab2A3 SER 10 HA -0.05 0.16 0.50 -0.75 4.49 4.35 1ab2A3 SER 10 HB2 0.02 0.07 0.20 -0.04 3.95 4.20 1ab2A3 SER 10 HB3 -0.04 -0.01 0.12 -0.04 3.93 3.96 1ab2A3 TRP 11 H -0.59 -0.19 -0.71 -0.55 7.97 5.93 1ab2A3 TRP 11 HA 0.19 0.48 0.77 -0.75 4.62 5.30 1ab2A3 TRP 11 HB2 0.12 -0.20 0.09 -0.04 3.23 3.19 1ab2A3 TRP 11 HB3 0.14 0.13 -0.11 -0.04 3.23 3.36 1ab2A3 TRP 11 HD1 0.12 0.10 -0.09 -0.04 7.22 7.31 1ab2A3 TRP 11 HE1 0.34 0.08 -0.06 -0.04 10.20 10.51 1ab2A3 TRP 11 HE3 -0.03 0.04 -0.65 -0.04 7.59 6.90 1ab2A3 TRP 11 HZ2 -0.08 0.04 0.00 -0.04 7.44 7.36 1ab2A3 TRP 11 HZ3 -0.39 0.01 -0.07 -0.04 7.13 6.64 1ab2A3 TRP 11 HH2 -0.06 -0.18 -0.01 -0.04 7.19 6.90 1ab2A3 TYR 12 H -0.17 0.30 -0.29 -0.55 8.29 7.58 1ab2A3 TYR 12 HA 0.19 0.20 0.96 -0.75 4.56 5.15 1ab2A3 TYR 12 HB2 -1.19 -0.18 0.08 -0.04 3.06 1.73 1ab2A3 TYR 12 HB3 -0.39 0.06 0.33 -0.04 2.98 2.94 1ab2A3 TYR 12 HD2 -0.13 -0.04 -0.11 -0.04 7.15 6.84 1ab2A3 TYR 12 HE2 0.05 -0.04 -0.00 -0.04 6.85 6.82 1ab2A3 HIS 13 H 0.03 0.27 0.03 -0.55 8.41 8.20 1ab2A3 HIS 13 HA 0.09 0.21 0.86 -0.75 4.63 5.04 1ab2A3 HIS 13 HB2 0.07 -0.01 0.04 -0.04 3.26 3.31 1ab2A3 HIS 13 HB3 0.07 0.01 -0.18 -0.04 3.20 3.06 1ab2A3 HIS 13 HD2 0.15 -0.02 -0.32 -0.04 6.97 6.74 1ab2A3 HIS 13 HE1 0.07 -0.07 -0.19 -0.04 7.75 7.51 1ab2A3 GLY 14 H -0.05 0.02 0.09 -0.55 8.43 7.94 1ab2A3 GLY 14 HA2 0.07 -0.00 0.21 -0.51 4.01 3.78 1ab2A3 GLY 14 HA3 -0.00 0.27 0.82 -0.51 4.01 4.58 1ab2A3 PRO 15 HA -0.05 -0.23 0.69 -0.51 4.44 4.35 1ab2A3 PRO 15 HB2 0.00 0.01 0.00 -0.04 2.28 2.25 1ab2A3 PRO 15 HB3 -0.00 0.17 0.18 -0.04 2.02 2.33 1ab2A3 PRO 15 HG2 0.01 0.02 0.09 -0.04 2.03 2.11 1ab2A3 PRO 15 HG3 0.01 0.06 0.05 -0.04 2.03 2.12 1ab2A3 PRO 15 HD2 0.01 0.16 0.19 -0.04 3.68 4.01 1ab2A3 PRO 15 HD3 0.02 0.10 0.17 -0.04 3.65 3.91 1ab2A3 VAL 16 H -0.01 0.05 0.26 -0.55 8.24 7.99 1ab2A3 VAL 16 HA 0.06 0.17 0.90 -0.75 4.13 4.50 1ab2A3 VAL 16 HB 0.07 0.11 -0.20 -0.04 2.12 2.06 1ab2A3 VAL 16 HG13 0.07 0.02 -0.12 -0.04 0.97 0.90 1ab2A3 VAL 16 HG23 0.16 0.00 -0.11 -0.04 0.95 0.96 1ab2A3 SER 17 H 0.05 0.17 0.08 -0.55 8.46 8.21 1ab2A3 SER 17 HA 0.03 0.10 0.43 -0.75 4.49 4.29 1ab2A3 SER 17 HB2 0.02 -0.14 0.05 -0.04 3.95 3.83 1ab2A3 SER 17 HB3 0.02 0.12 0.10 -0.04 3.93 4.13 1ab2A3 ARG 18 H 0.03 0.16 0.18 -0.55 8.46 8.28 1ab2A3 ARG 18 HA 0.16 0.18 0.37 -0.75 4.34 4.29 1ab2A3 ARG 18 HB2 0.12 0.08 0.07 -0.04 1.90 2.12 1ab2A3 ARG 18 HB3 0.01 -0.01 0.15 -0.04 1.80 1.91 1ab2A3 ARG 18 HG2 -0.05 -0.16 -0.04 -0.04 1.67 1.38 1ab2A3 ARG 18 HG3 -0.14 0.05 -0.43 -0.04 1.67 1.12 1ab2A3 ARG 18 HD2 -0.33 0.03 -0.00 -0.04 3.22 2.88 1ab2A3 ARG 18 HD3 -0.12 -0.02 0.01 -0.04 3.22 3.05 1ab2A3 ASN 19 H 0.02 0.04 -0.10 -0.55 8.53 7.94 1ab2A3 ASN 19 HA 0.03 0.15 0.34 -0.75 4.76 4.53 1ab2A3 ASN 19 HB2 -0.00 -0.12 0.11 -0.04 2.88 2.83 1ab2A3 ASN 19 HB3 0.00 0.10 -0.05 -0.04 2.79 2.80 1ab2A3 ASN 19 HD21 -0.01 -0.07 0.06 -0.04 7.03 6.96 1ab2A3 ASN 19 HD22 -0.02 0.06 0.02 -0.04 7.74 7.76 1ab2A3 ALA 20 H 0.02 0.04 -0.14 -0.55 8.40 7.78 1ab2A3 ALA 20 HA 0.03 0.07 0.34 -0.75 4.34 4.03 1ab2A3 ALA 20 HB3 -0.01 0.02 0.02 -0.04 1.41 1.40 1ab2A3 ALA 21 H 0.10 0.26 -0.69 -0.55 8.40 7.52 1ab2A3 ALA 21 HA 0.11 -0.00 0.24 -0.75 4.34 3.93 1ab2A3 ALA 21 HB3 0.12 -0.04 0.03 -0.04 1.41 1.48 1ab2A3 GLU 22 H 0.15 0.51 -0.04 -0.55 8.60 8.67 1ab2A3 GLU 22 HA 0.06 0.07 0.33 -0.75 4.29 3.99 1ab2A3 GLU 22 HB2 0.09 -0.01 -0.05 -0.04 2.09 2.07 1ab2A3 GLU 22 HB3 0.10 -0.05 0.10 -0.04 1.99 2.10 1ab2A3 GLU 22 HG2 0.30 0.00 0.16 -0.04 2.34 2.76 1ab2A3 GLU 22 HG3 0.13 0.22 0.30 -0.04 2.34 2.94 1ab2A3 TYR 23 H 0.21 0.29 -0.44 -0.55 8.29 7.79 1ab2A3 TYR 23 HA 0.02 0.02 0.32 -0.75 4.56 4.16 1ab2A3 TYR 23 HB2 0.02 -0.01 0.00 -0.04 3.06 3.04 1ab2A3 TYR 23 HB3 0.03 -0.06 0.24 -0.04 2.98 3.15 1ab2A3 TYR 23 HD2 0.01 0.02 -0.15 -0.04 7.15 7.00 1ab2A3 TYR 23 HE2 0.01 -0.02 -0.06 -0.04 6.85 6.74 1ab2A3 LEU 24 H 0.32 0.74 0.14 -0.55 8.37 9.02 1ab2A3 LEU 24 HA 0.20 -0.07 0.33 -0.75 4.35 4.06 1ab2A3 LEU 24 HB2 0.16 0.01 0.10 -0.04 1.64 1.87 1ab2A3 LEU 24 HB3 0.11 0.04 -0.00 -0.04 1.64 1.75 1ab2A3 LEU 24 HG 0.13 -0.06 0.04 -0.04 1.64 1.72 1ab2A3 LEU 24 HD13 0.06 -0.02 -0.03 -0.04 0.93 0.91 1ab2A3 LEU 24 HD23 0.06 0.00 -0.03 -0.04 0.89 0.88 1ab2A3 LEU 25 H 0.08 0.59 -0.33 -0.55 8.37 8.16 1ab2A3 LEU 25 HA 0.03 -0.06 0.32 -0.75 4.35 3.89 1ab2A3 LEU 25 HB2 0.05 -0.09 -0.01 -0.04 1.64 1.54 1ab2A3 LEU 25 HB3 0.04 0.22 0.09 -0.04 1.64 1.95 1ab2A3 LEU 25 HG 0.01 0.01 -0.19 -0.04 1.64 1.43 1ab2A3 LEU 25 HD13 0.02 -0.02 -0.11 -0.04 0.93 0.78 1ab2A3 LEU 25 HD23 -0.02 -0.01 -0.02 -0.04 0.89 0.79 1ab2A3 SER 26 H -0.01 0.50 0.33 -0.55 8.46 8.73 1ab2A3 SER 26 HA -0.05 0.18 0.84 -0.75 4.49 4.70 1ab2A3 SER 26 HB2 -0.13 0.22 0.07 -0.04 3.95 4.07 1ab2A3 SER 26 HB3 -0.06 -0.09 0.23 -0.04 3.93 3.97 1ab2A3 SER 27 H -0.03 0.27 0.07 -0.55 8.46 8.23 1ab2A3 SER 27 HA -0.02 0.02 0.30 -0.75 4.49 4.03 1ab2A3 SER 27 HB2 -0.03 -0.04 -0.06 -0.04 3.95 3.78 1ab2A3 SER 27 HB3 -0.02 0.16 0.04 -0.04 3.93 4.07 1ab2A3 GLY 28 H -0.00 0.24 0.31 -0.55 8.43 8.44 1ab2A3 GLY 28 HA2 0.02 -0.02 0.37 -0.51 4.01 3.87 1ab2A3 GLY 28 HA3 0.03 -0.00 0.29 -0.51 4.01 3.82 1ab2A3 ILE 29 H 0.06 0.20 0.27 -0.55 8.25 8.23 1ab2A3 ILE 29 HA 0.07 0.15 0.92 -0.75 4.18 4.58 1ab2A3 ILE 29 HB 0.16 -0.06 -0.05 -0.04 1.89 1.90 1ab2A3 ILE 29 HG12 0.13 -0.06 -0.08 -0.04 1.49 1.44 1ab2A3 ILE 29 HG13 0.14 0.04 0.04 -0.04 1.21 1.39 1ab2A3 ILE 29 HG23 0.30 0.02 0.05 -0.04 0.93 1.26 1ab2A3 ILE 29 HD13 0.33 0.03 0.03 -0.04 0.88 1.23 1ab2A3 ASN 30 H 0.00 0.13 0.13 -0.55 8.53 8.25 1ab2A3 ASN 30 HA -0.07 0.17 0.45 -0.75 4.76 4.57 1ab2A3 ASN 30 HB2 -0.09 -0.01 0.04 -0.04 2.88 2.78 1ab2A3 ASN 30 HB3 -0.16 -0.03 0.11 -0.04 2.79 2.66 1ab2A3 ASN 30 HD21 -0.02 -0.01 0.07 -0.04 7.03 7.03 1ab2A3 ASN 30 HD22 -0.01 0.02 0.01 -0.04 7.74 7.72 1ab2A3 GLY 31 H 0.01 -0.02 -0.62 -0.55 8.43 7.25 1ab2A3 GLY 31 HA2 -0.02 0.41 0.63 -0.51 4.01 4.52 1ab2A3 GLY 31 HA3 0.02 -0.04 0.33 -0.51 4.01 3.81 1ab2A3 SER 32 H -0.08 0.45 0.27 -0.55 8.46 8.55 1ab2A3 SER 32 HA 0.44 0.02 0.91 -0.75 4.49 5.11 1ab2A3 SER 32 HB2 0.13 -0.06 -0.16 -0.04 3.95 3.81 1ab2A3 SER 32 HB3 0.12 0.02 0.01 -0.04 3.93 4.04 1ab2A3 PHE 33 H 0.59 0.39 0.20 -0.55 8.34 8.97 1ab2A3 PHE 33 HA 0.05 0.37 1.24 -0.75 4.62 5.52 1ab2A3 PHE 33 HB2 0.03 -0.05 -0.10 -0.04 3.15 3.00 1ab2A3 PHE 33 HB3 -0.03 -0.02 -0.05 -0.04 3.06 2.92 1ab2A3 PHE 33 HD2 0.04 -0.01 -0.17 -0.04 7.28 7.10 1ab2A3 PHE 33 HE2 0.04 0.07 -0.38 -0.04 7.38 7.06 1ab2A3 PHE 33 HZ 0.04 0.23 -0.42 -0.04 7.32 7.12 1ab2A3 LEU 34 H 0.14 0.53 0.30 -0.55 8.37 8.79 1ab2A3 LEU 34 HA 0.29 0.06 0.71 -0.75 4.35 4.66 1ab2A3 LEU 34 HB2 0.21 -0.03 -0.06 -0.04 1.64 1.72 1ab2A3 LEU 34 HB3 0.25 0.28 0.11 -0.04 1.64 2.24 1ab2A3 LEU 34 HG 0.09 0.19 -0.04 -0.04 1.64 1.84 1ab2A3 LEU 34 HD13 0.11 -0.02 -0.13 -0.04 0.93 0.85 1ab2A3 LEU 34 HD23 0.13 0.07 -0.32 -0.04 0.89 0.73 1ab2A3 VAL 35 H 0.30 0.38 0.27 -0.55 8.24 8.64 1ab2A3 VAL 35 HA -0.03 0.05 0.88 -0.75 4.13 4.27 1ab2A3 VAL 35 HB 0.28 0.11 0.13 -0.04 2.12 2.60 1ab2A3 VAL 35 HG13 -0.19 -0.01 0.11 -0.04 0.97 0.85 1ab2A3 VAL 35 HG23 -0.68 -0.04 -0.05 -0.04 0.95 0.14 1ab2A3 ARG 36 H -0.04 0.45 0.19 -0.55 8.46 8.51 1ab2A3 ARG 36 HA -0.07 0.43 1.04 -0.75 4.34 5.00 1ab2A3 ARG 36 HB2 0.00 -0.05 0.03 -0.04 1.90 1.85 1ab2A3 ARG 36 HB3 0.01 0.03 0.16 -0.04 1.80 1.95 1ab2A3 ARG 36 HG2 0.03 0.07 -0.41 -0.04 1.67 1.32 1ab2A3 ARG 36 HG3 0.02 -0.23 -0.34 -0.04 1.67 1.07 1ab2A3 ARG 36 HD2 0.06 -0.03 -0.12 -0.04 3.22 3.09 1ab2A3 ARG 36 HD3 0.07 0.11 -0.21 -0.04 3.22 3.14 1ab2A3 GLU 37 H -0.02 0.16 0.23 -0.55 8.60 8.43 1ab2A3 GLU 37 HA -0.02 0.06 0.97 -0.75 4.29 4.55 1ab2A3 GLU 37 HB2 -0.01 0.05 -0.07 -0.04 2.09 2.01 1ab2A3 GLU 37 HB3 -0.01 -0.08 -0.05 -0.04 1.99 1.81 1ab2A3 GLU 37 HG2 0.01 -0.01 -0.13 -0.04 2.34 2.17 1ab2A3 GLU 37 HG3 0.01 0.15 0.00 -0.04 2.34 2.46 1ab2A3 SER 38 H -0.00 0.35 0.15 -0.55 8.46 8.41 1ab2A3 SER 38 HA 0.00 0.07 0.48 -0.75 4.49 4.29 1ab2A3 SER 38 HB2 -0.00 -0.06 -0.03 -0.04 3.95 3.81 1ab2A3 SER 38 HB3 0.00 -0.01 -0.02 -0.04 3.93 3.86 1ab2A3 GLU 39 H 0.00 0.13 0.14 -0.55 8.60 8.33 1ab2A3 GLU 39 HA 0.01 0.24 0.94 -0.75 4.29 4.72 1ab2A3 GLU 39 HB2 0.00 0.01 0.02 -0.04 2.09 2.08 1ab2A3 GLU 39 HB3 0.00 0.02 0.01 -0.04 1.99 1.98 1ab2A3 GLU 39 HG2 0.00 0.02 0.02 -0.04 2.34 2.35 1ab2A3 GLU 39 HG3 0.00 0.01 0.03 -0.04 2.34 2.35 1ab2A3 SER 40 H 0.01 0.16 0.14 -0.55 8.46 8.22 1ab2A3 SER 40 HA 0.01 0.06 0.34 -0.75 4.49 4.14 1ab2A3 SER 40 HB2 0.00 0.03 0.16 -0.04 3.95 4.10 1ab2A3 SER 40 HB3 0.00 -0.03 0.02 -0.04 3.93 3.89 1ab2A3 SER 41 H 0.01 0.09 -0.29 -0.55 8.46 7.72 1ab2A3 SER 41 HA 0.01 0.32 0.96 -0.75 4.49 5.02 1ab2A3 SER 41 HB2 0.01 -0.39 0.02 -0.04 3.95 3.55 1ab2A3 SER 41 HB3 0.00 0.09 -0.03 -0.04 3.93 3.96 1ab2A3 PRO 42 HA 0.01 0.15 0.46 -0.51 4.44 4.55 1ab2A3 PRO 42 HB2 0.02 0.07 0.02 -0.04 2.28 2.35 1ab2A3 PRO 42 HB3 0.01 0.05 0.07 -0.04 2.02 2.11 1ab2A3 PRO 42 HG2 0.01 0.02 -0.07 -0.04 2.03 1.95 1ab2A3 PRO 42 HG3 0.01 0.07 0.02 -0.04 2.03 2.09 1ab2A3 PRO 42 HD2 0.01 0.01 0.12 -0.04 3.68 3.77 1ab2A3 PRO 42 HD3 0.01 0.22 0.19 -0.04 3.65 4.03 1ab2A3 GLY 43 H 0.02 -0.18 -0.64 -0.55 8.43 7.07 1ab2A3 GLY 43 HA2 0.03 0.06 0.17 -0.51 4.01 3.75 1ab2A3 GLY 43 HA3 0.03 0.24 0.86 -0.51 4.01 4.62 1ab2A3 GLN 44 H 0.01 -0.01 0.05 -0.55 8.47 7.98 1ab2A3 GLN 44 HA 0.01 0.27 0.90 -0.75 4.36 4.78 1ab2A3 GLN 44 HB2 -0.00 -0.04 -0.04 -0.04 2.15 2.04 1ab2A3 GLN 44 HB3 -0.00 0.03 0.03 -0.04 2.02 2.03 1ab2A3 GLN 44 HG2 0.01 -0.14 -0.22 -0.04 2.40 2.01 1ab2A3 GLN 44 HG3 0.00 0.01 0.02 -0.04 2.39 2.38 1ab2A3 GLN 44 HE21 0.01 0.09 -0.20 -0.04 6.97 6.83 1ab2A3 GLN 44 HE22 0.00 -0.03 -0.09 -0.04 7.69 7.52 1ab2A3 ARG 45 H -0.01 0.21 0.20 -0.55 8.46 8.30 1ab2A3 ARG 45 HA -0.02 0.12 1.12 -0.75 4.34 4.81 1ab2A3 ARG 45 HB2 -0.02 -0.05 0.08 -0.04 1.90 1.87 1ab2A3 ARG 45 HB3 -0.07 0.10 0.11 -0.04 1.80 1.91 1ab2A3 ARG 45 HG2 -0.12 -0.07 0.03 -0.04 1.67 1.47 1ab2A3 ARG 45 HG3 -0.06 0.19 0.27 -0.04 1.67 2.03 1ab2A3 ARG 45 HD2 0.04 0.03 -0.14 -0.04 3.22 3.11 1ab2A3 ARG 45 HD3 0.01 0.00 -0.85 -0.04 3.22 2.35 1ab2A3 SER 46 H -0.03 0.46 0.00 -0.55 8.46 8.34 1ab2A3 SER 46 HA -0.00 0.06 1.05 -0.75 4.49 4.84 1ab2A3 SER 46 HB2 0.03 0.12 -0.08 -0.04 3.95 3.97 1ab2A3 SER 46 HB3 0.01 0.02 -0.07 -0.04 3.93 3.85 1ab2A3 ILE 47 H 0.03 0.30 0.08 -0.55 8.25 8.11 1ab2A3 ILE 47 HA -0.02 0.12 0.98 -0.75 4.18 4.50 1ab2A3 ILE 47 HB 0.02 0.20 0.03 -0.04 1.89 2.09 1ab2A3 ILE 47 HG12 -0.12 0.03 -0.14 -0.04 1.49 1.22 1ab2A3 ILE 47 HG13 -0.08 -0.01 -0.12 -0.04 1.21 0.95 1ab2A3 ILE 47 HG23 0.05 -0.03 -0.19 -0.04 0.93 0.72 1ab2A3 ILE 47 HD13 -0.14 -0.01 -0.12 -0.04 0.88 0.58 1ab2A3 SER 48 H 0.03 0.71 0.27 -0.55 8.46 8.92 1ab2A3 SER 48 HA -0.07 0.30 1.19 -0.75 4.49 5.16 1ab2A3 SER 48 HB2 0.03 -0.02 0.13 -0.04 3.95 4.04 1ab2A3 SER 48 HB3 -0.03 -0.02 0.01 -0.04 3.93 3.85 1ab2A3 LEU 49 H -0.07 0.50 0.27 -0.55 8.37 8.53 1ab2A3 LEU 49 HA -0.36 0.18 1.06 -0.75 4.35 4.47 1ab2A3 LEU 49 HB2 -0.46 -0.01 -0.04 -0.04 1.64 1.09 1ab2A3 LEU 49 HB3 -0.04 -0.02 0.02 -0.04 1.64 1.55 1ab2A3 LEU 49 HG 0.07 -0.10 -0.37 -0.04 1.64 1.20 1ab2A3 LEU 49 HD13 -0.73 -0.00 -0.22 -0.04 0.93 -0.06 1ab2A3 LEU 49 HD23 -0.08 -0.01 -0.10 -0.04 0.89 0.66 1ab2A3 ARG 50 H -0.58 0.29 0.29 -0.55 8.46 7.91 1ab2A3 ARG 50 HA -0.13 0.21 1.13 -0.75 4.34 4.80 1ab2A3 ARG 50 HB2 -0.08 0.01 -0.09 -0.04 1.90 1.69 1ab2A3 ARG 50 HB3 -0.09 -0.05 0.20 -0.04 1.80 1.82 1ab2A3 ARG 50 HG2 -0.06 -0.04 -0.08 -0.04 1.67 1.45 1ab2A3 ARG 50 HG3 -0.04 0.06 -0.09 -0.04 1.67 1.56 1ab2A3 ARG 50 HD2 -0.01 -0.01 -0.05 -0.04 3.22 3.11 1ab2A3 ARG 50 HD3 -0.04 -0.30 -0.39 -0.04 3.22 2.45 1ab2A3 TYR 51 H -0.00 0.71 0.15 -0.55 8.29 8.60 1ab2A3 TYR 51 HA -0.08 0.30 1.02 -0.75 4.56 5.05 1ab2A3 TYR 51 HB2 -0.00 -0.03 -0.04 -0.04 3.06 2.94 1ab2A3 TYR 51 HB3 -0.09 -0.11 0.19 -0.04 2.98 2.93 1ab2A3 TYR 51 HD2 -0.01 0.02 0.09 -0.04 7.15 7.21 1ab2A3 TYR 51 HE2 -0.01 0.01 0.04 -0.04 6.85 6.85 1ab2A3 GLU 52 H -0.03 0.10 0.15 -0.55 8.60 8.28 1ab2A3 GLU 52 HA -0.19 0.20 0.56 -0.75 4.29 4.10 1ab2A3 GLU 52 HB2 -0.02 -0.05 0.23 -0.04 2.09 2.21 1ab2A3 GLU 52 HB3 -0.08 0.03 0.27 -0.04 1.99 2.16 1ab2A3 GLU 52 HG2 -0.23 0.04 0.09 -0.04 2.34 2.20 1ab2A3 GLU 52 HG3 -0.68 0.01 0.09 -0.04 2.34 1.72 1ab2A3 GLY 53 H -0.06 0.89 -0.33 -0.55 8.43 8.38 1ab2A3 GLY 53 HA2 -0.04 0.09 0.35 -0.51 4.01 3.89 1ab2A3 GLY 53 HA3 -0.04 0.11 0.69 -0.51 4.01 4.26 1ab2A3 ARG 54 H -0.04 -0.03 -0.67 -0.55 8.46 7.18 1ab2A3 ARG 54 HA -0.09 0.16 0.50 -0.75 4.34 4.15 1ab2A3 ARG 54 HB2 -0.31 0.04 -0.05 -0.04 1.90 1.54 1ab2A3 ARG 54 HB3 -0.11 0.06 -0.00 -0.04 1.80 1.72 1ab2A3 ARG 54 HG2 0.05 -0.05 -0.03 -0.04 1.67 1.60 1ab2A3 ARG 54 HG3 -0.14 -0.14 -0.07 -0.04 1.67 1.27 1ab2A3 ARG 54 HD2 -0.51 -0.03 -0.10 -0.04 3.22 2.55 1ab2A3 ARG 54 HD3 -0.52 0.06 -0.09 -0.04 3.22 2.62 1ab2A3 VAL 55 H -0.13 0.18 0.17 -0.55 8.24 7.91 1ab2A3 VAL 55 HA -0.19 0.30 1.17 -0.75 4.13 4.65 1ab2A3 VAL 55 HB -0.02 -0.08 0.16 -0.04 2.12 2.14 1ab2A3 VAL 55 HG13 -0.46 0.02 -0.16 -0.04 0.97 0.34 1ab2A3 VAL 55 HG23 -0.05 0.05 -0.13 -0.04 0.95 0.77 1ab2A3 TYR 56 H -0.11 0.52 0.16 -0.55 8.29 8.31 1ab2A3 TYR 56 HA -0.00 0.10 0.74 -0.75 4.56 4.64 1ab2A3 TYR 56 HB2 -0.12 -0.03 0.10 -0.04 3.06 2.97 1ab2A3 TYR 56 HB3 0.05 -0.01 -0.06 -0.04 2.98 2.92 1ab2A3 TYR 56 HD2 -0.03 0.01 -0.09 -0.04 7.15 7.00 1ab2A3 TYR 56 HE2 -0.17 0.02 -0.06 -0.04 6.85 6.60 1ab2A3 HIS 57 H 0.26 0.19 0.15 -0.55 8.41 8.47 1ab2A3 HIS 57 HA 0.07 0.33 1.11 -0.75 4.63 5.39 1ab2A3 HIS 57 HB2 -0.03 -0.01 0.23 -0.04 3.26 3.41 1ab2A3 HIS 57 HB3 -0.01 -0.05 0.07 -0.04 3.20 3.18 1ab2A3 HIS 57 HD2 -0.00 0.04 0.09 -0.04 6.97 7.05 1ab2A3 HIS 57 HE1 0.01 0.10 0.00 -0.04 7.75 7.82 1ab2A3 TYR 58 H 0.16 0.53 0.17 -0.55 8.29 8.60 1ab2A3 TYR 58 HA 0.02 0.14 0.98 -0.75 4.56 4.95 1ab2A3 TYR 58 HB2 -0.02 -0.07 -0.04 -0.04 3.06 2.89 1ab2A3 TYR 58 HB3 -0.04 0.08 -0.07 -0.04 2.98 2.91 1ab2A3 TYR 58 HD2 -0.02 -0.02 -0.09 -0.04 7.15 6.98 1ab2A3 TYR 58 HE2 -0.03 0.01 0.01 -0.04 6.85 6.79 1ab2A3 ARG 59 H 0.03 0.16 0.16 -0.55 8.46 8.26 1ab2A3 ARG 59 HA 0.03 -0.06 0.67 -0.75 4.34 4.22 1ab2A3 ARG 59 HB2 -0.01 -0.08 0.14 -0.04 1.90 1.91 1ab2A3 ARG 59 HB3 -0.00 0.01 0.12 -0.04 1.80 1.88 1ab2A3 ARG 59 HG2 -0.03 0.04 0.13 -0.04 1.67 1.77 1ab2A3 ARG 59 HG3 0.03 0.05 0.11 -0.04 1.67 1.81 1ab2A3 ARG 59 HD2 -0.03 -0.10 0.04 -0.04 3.22 3.08 1ab2A3 ARG 59 HD3 -0.02 0.02 0.03 -0.04 3.22 3.21 1ab2A3 ILE 60 H -0.01 0.37 0.19 -0.55 8.25 8.25 1ab2A3 ILE 60 HA 0.02 0.08 0.33 -0.75 4.18 3.85 1ab2A3 ILE 60 HB -0.01 0.01 0.01 -0.04 1.89 1.85 1ab2A3 ILE 60 HG12 -0.08 -0.02 -0.10 -0.04 1.49 1.25 1ab2A3 ILE 60 HG13 -0.03 -0.06 -0.21 -0.04 1.21 0.87 1ab2A3 ILE 60 HG23 0.01 -0.01 -0.04 -0.04 0.93 0.85 1ab2A3 ILE 60 HD13 -0.07 0.03 -0.15 -0.04 0.88 0.65 1ab2A3 ASN 61 H -0.03 -0.12 -0.47 -0.55 8.53 7.36 1ab2A3 ASN 61 HA -0.09 -0.08 0.31 -0.75 4.76 4.14 1ab2A3 ASN 61 HB2 -0.12 -0.03 -0.13 -0.04 2.88 2.56 1ab2A3 ASN 61 HB3 -0.28 0.37 -0.13 -0.04 2.79 2.70 1ab2A3 ASN 61 HD21 -1.48 0.47 -0.14 -0.04 7.03 5.84 1ab2A3 ASN 61 HD22 -1.60 -0.06 -0.16 -0.04 7.74 5.88 1ab2A3 THR 62 H -0.13 0.14 0.19 -0.55 8.28 7.93 1ab2A3 THR 62 HA -0.03 0.33 1.07 -0.75 4.39 5.00 1ab2A3 THR 62 HB -0.01 -0.06 0.01 -0.04 4.32 4.21 1ab2A3 THR 62 HG23 0.03 0.06 -0.18 -0.04 1.22 1.10 1ab2A3 ALA 63 H 0.12 0.63 0.10 -0.55 8.40 8.70 1ab2A3 ALA 63 HA 0.40 0.23 0.60 -0.75 4.34 4.81 1ab2A3 ALA 63 HB3 0.20 0.03 0.10 -0.04 1.41 1.70 1ab2A3 SER 64 H 0.06 0.33 -0.77 -0.55 8.46 7.54 1ab2A3 SER 64 HA 0.04 0.01 0.18 -0.75 4.49 3.96 1ab2A3 SER 64 HB2 0.04 0.01 0.15 -0.04 3.95 4.10 1ab2A3 SER 64 HB3 0.06 0.01 0.00 -0.04 3.93 3.96 1ab2A3 ASP 65 H 0.05 -0.23 -0.80 -0.55 8.40 6.87 1ab2A3 ASP 65 HA 0.03 0.19 0.75 -0.75 4.63 4.85 1ab2A3 ASP 65 HB2 0.05 -0.01 0.01 -0.04 2.71 2.71 1ab2A3 ASP 65 HB3 0.03 -0.07 -0.05 -0.04 2.70 2.56 1ab2A3 GLY 66 H 0.05 0.01 -0.05 -0.55 8.43 7.90 1ab2A3 GLY 66 HA2 0.04 0.12 0.35 -0.51 4.01 4.00 1ab2A3 GLY 66 HA3 0.04 0.10 0.38 -0.51 4.01 4.02 1ab2A3 LYS 67 H 0.05 0.11 0.07 -0.55 8.42 8.10 1ab2A3 LYS 67 HA 0.07 0.11 0.30 -0.75 4.32 4.05 1ab2A3 LYS 67 HB2 0.07 -0.01 -0.23 -0.04 1.87 1.66 1ab2A3 LYS 67 HB3 0.04 0.03 -0.04 -0.04 1.79 1.77 1ab2A3 LYS 67 HG2 0.08 -0.27 0.10 -0.04 1.46 1.33 1ab2A3 LYS 67 HG3 0.07 0.07 -0.06 -0.04 1.46 1.50 1ab2A3 LYS 67 HD2 0.01 0.05 -0.03 -0.04 1.69 1.68 1ab2A3 LYS 67 HD3 0.03 -0.01 0.02 -0.04 1.68 1.68 1ab2A3 LYS 67 HE2 0.03 -0.04 0.00 -0.04 2.99 2.95 1ab2A3 LYS 67 HE3 0.02 0.04 0.00 -0.04 2.99 3.02 1ab2A3 LEU 68 H 0.12 1.00 0.30 -0.55 8.37 9.24 1ab2A3 LEU 68 HA 0.05 0.21 1.09 -0.75 4.35 4.95 1ab2A3 LEU 68 HB2 0.11 -0.08 0.14 -0.04 1.64 1.77 1ab2A3 LEU 68 HB3 0.04 0.07 0.01 -0.04 1.64 1.72 1ab2A3 LEU 68 HG 0.04 0.07 -0.06 -0.04 1.64 1.65 1ab2A3 LEU 68 HD13 0.08 0.06 0.03 -0.04 0.93 1.06 1ab2A3 LEU 68 HD23 0.02 -0.06 0.01 -0.04 0.89 0.83 1ab2A3 TYR 69 H -0.03 0.35 -0.00 -0.55 8.29 8.05 1ab2A3 TYR 69 HA 0.19 0.16 0.90 -0.75 4.56 5.05 1ab2A3 TYR 69 HB2 0.04 -0.14 -0.25 -0.04 3.06 2.66 1ab2A3 TYR 69 HB3 0.04 -0.07 -0.27 -0.04 2.98 2.63 1ab2A3 TYR 69 HD2 0.05 -0.19 -0.74 -0.04 7.15 6.23 1ab2A3 TYR 69 HE2 0.03 0.15 -0.24 -0.04 6.85 6.75 1ab2A3 VAL 70 H 0.35 0.13 0.07 -0.55 8.24 8.25 1ab2A3 VAL 70 HA 0.01 0.23 0.54 -0.75 4.13 4.15 1ab2A3 VAL 70 HB 0.36 -0.02 -0.04 -0.04 2.12 2.38 1ab2A3 VAL 70 HG13 -0.05 -0.03 -0.15 -0.04 0.97 0.70 1ab2A3 VAL 70 HG23 0.26 0.06 -0.07 -0.04 0.95 1.15 1ab2A3 SER 71 H 0.42 -0.14 -0.12 -0.55 8.46 8.08 1ab2A3 SER 71 HA 0.19 0.29 0.96 -0.75 4.49 5.17 1ab2A3 SER 71 HB2 0.13 0.20 0.11 -0.04 3.95 4.34 1ab2A3 SER 71 HB3 0.24 0.02 0.22 -0.04 3.93 4.36 1ab2A3 SER 72 H 0.10 -0.16 -0.04 -0.55 8.46 7.82 1ab2A3 SER 72 HA -1.32 0.09 0.21 -0.75 4.49 2.72 1ab2A3 SER 72 HB2 -0.26 -0.01 -0.05 -0.04 3.95 3.58 1ab2A3 SER 72 HB3 -0.35 0.18 0.31 -0.04 3.93 4.04 1ab2A3 GLU 73 H -0.06 0.22 0.05 -0.55 8.60 8.26 1ab2A3 GLU 73 HA -0.12 0.21 0.70 -0.75 4.29 4.33 1ab2A3 GLU 73 HB2 -0.05 0.00 0.08 -0.04 2.09 2.09 1ab2A3 GLU 73 HB3 -0.05 0.05 0.04 -0.04 1.99 1.99 1ab2A3 GLU 73 HG2 -0.07 0.01 0.12 -0.04 2.34 2.37 1ab2A3 GLU 73 HG3 -0.08 0.01 0.02 -0.04 2.34 2.26 1ab2A3 SER 74 H -0.01 -0.24 -0.32 -0.55 8.46 7.35 1ab2A3 SER 74 HA -0.27 0.33 0.96 -0.75 4.49 4.75 1ab2A3 SER 74 HB2 0.33 -0.06 0.21 -0.04 3.95 4.38 1ab2A3 SER 74 HB3 0.03 0.09 0.14 -0.04 3.93 4.14 1ab2A3 ARG 75 H -0.19 0.20 -0.33 -0.55 8.46 7.58 1ab2A3 ARG 75 HA 0.14 0.07 0.40 -0.75 4.34 4.20 1ab2A3 ARG 75 HB2 0.03 -0.08 -0.26 -0.04 1.90 1.55 1ab2A3 ARG 75 HB3 0.07 0.04 -0.13 -0.04 1.80 1.74 1ab2A3 ARG 75 HG2 -0.18 -0.04 -0.03 -0.04 1.67 1.38 1ab2A3 ARG 75 HG3 -0.10 -0.03 -0.13 -0.04 1.67 1.37 1ab2A3 ARG 75 HD2 -0.06 -0.05 -0.04 -0.04 3.22 3.03 1ab2A3 ARG 75 HD3 -0.14 0.34 0.05 -0.04 3.22 3.43 1ab2A3 PHE 76 H 0.21 0.73 0.12 -0.55 8.34 8.84 1ab2A3 PHE 76 HA 0.01 0.12 0.82 -0.75 4.62 4.82 1ab2A3 PHE 76 HB2 -0.00 0.11 0.09 -0.04 3.15 3.30 1ab2A3 PHE 76 HB3 0.01 -0.06 -0.08 -0.04 3.06 2.89 1ab2A3 PHE 76 HD2 -0.01 -0.04 -0.05 -0.04 7.28 7.14 1ab2A3 PHE 76 HE2 -0.03 -0.02 0.04 -0.04 7.38 7.33 1ab2A3 PHE 76 HZ -0.22 -0.04 0.04 -0.04 7.32 7.06 1ab2A3 ASN 77 H 0.10 0.21 0.12 -0.55 8.53 8.42 1ab2A3 ASN 77 HA 0.08 0.02 0.45 -0.75 4.76 4.56 1ab2A3 ASN 77 HB2 0.07 -0.01 0.14 -0.04 2.88 3.04 1ab2A3 ASN 77 HB3 0.06 0.06 -0.04 -0.04 2.79 2.83 1ab2A3 ASN 77 HD21 0.03 0.02 0.03 -0.04 7.03 7.06 1ab2A3 ASN 77 HD22 0.02 0.04 0.00 -0.04 7.74 7.75 1ab2A3 THR 78 H 0.15 0.08 -0.07 -0.55 8.28 7.89 1ab2A3 THR 78 HA 0.11 0.27 0.95 -0.75 4.39 4.96 1ab2A3 THR 78 HB 0.09 -0.08 0.02 -0.04 4.32 4.31 1ab2A3 THR 78 HG23 0.06 0.07 -0.09 -0.04 1.22 1.23 1ab2A3 LEU 79 H 0.11 0.29 0.11 -0.55 8.37 8.34 1ab2A3 LEU 79 HA -0.02 0.14 0.33 -0.75 4.35 4.04 1ab2A3 LEU 79 HB2 -0.12 0.03 -0.00 -0.04 1.64 1.50 1ab2A3 LEU 79 HB3 -0.02 0.09 0.11 -0.04 1.64 1.77 1ab2A3 LEU 79 HG 0.28 -0.27 0.12 -0.04 1.64 1.73 1ab2A3 LEU 79 HD13 -0.21 0.03 0.00 -0.04 0.93 0.71 1ab2A3 LEU 79 HD23 0.12 0.04 0.08 -0.04 0.89 1.09 1ab2A3 ALA 80 H 0.27 0.12 -0.21 -0.55 8.40 8.04 1ab2A3 ALA 80 HA 0.38 0.05 0.31 -0.75 4.34 4.33 1ab2A3 ALA 80 HB3 0.02 0.03 0.00 -0.04 1.41 1.42 1ab2A3 GLU 81 H 0.06 0.09 -0.27 -0.55 8.60 7.94 1ab2A3 GLU 81 HA 0.06 0.04 0.33 -0.75 4.29 3.98 1ab2A3 GLU 81 HB2 0.14 -0.10 0.17 -0.04 2.09 2.26 1ab2A3 GLU 81 HB3 0.37 0.02 0.00 -0.04 1.99 2.34 1ab2A3 GLU 81 HG2 0.29 0.05 0.06 -0.04 2.34 2.70 1ab2A3 GLU 81 HG3 0.15 0.01 0.07 -0.04 2.34 2.52 1ab2A3 LEU 82 H -0.25 0.40 -0.38 -0.55 8.37 7.59 1ab2A3 LEU 82 HA -2.55 0.06 0.48 -0.75 4.35 1.59 1ab2A3 LEU 82 HB2 -0.30 0.01 0.09 -0.04 1.64 1.40 1ab2A3 LEU 82 HB3 -0.31 0.14 0.24 -0.04 1.64 1.66 1ab2A3 LEU 82 HG -0.92 -0.07 -0.02 -0.04 1.64 0.58 1ab2A3 LEU 82 HD13 0.19 0.04 -0.00 -0.04 0.93 1.11 1ab2A3 LEU 82 HD23 -0.03 -0.02 -0.13 -0.04 0.89 0.67 1ab2A3 VAL 83 H -0.34 0.51 0.07 -0.55 8.24 7.94 1ab2A3 VAL 83 HA -0.23 -0.01 0.26 -0.75 4.13 3.39 1ab2A3 VAL 83 HB -0.55 0.02 0.08 -0.04 2.12 1.64 1ab2A3 VAL 83 HG13 -0.21 -0.00 -0.21 -0.04 0.97 0.50 1ab2A3 VAL 83 HG23 -0.64 -0.01 -0.07 -0.04 0.95 0.19 1ab2A3 HIS 84 H -0.00 0.48 -0.56 -0.55 8.41 7.78 1ab2A3 HIS 84 HA 0.03 0.03 0.36 -0.75 4.63 4.29 1ab2A3 HIS 84 HB2 0.05 0.04 0.11 -0.04 3.26 3.42 1ab2A3 HIS 84 HB3 0.06 0.02 0.00 -0.04 3.20 3.24 1ab2A3 HIS 84 HD2 0.11 -0.01 -0.03 -0.04 6.97 6.99 1ab2A3 HIS 84 HE1 0.03 0.00 -0.04 -0.04 7.75 7.70 1ab2A3 HIS 85 H -0.14 0.48 -0.01 -0.55 8.41 8.20 1ab2A3 HIS 85 HA 0.02 0.04 0.57 -0.75 4.63 4.51 1ab2A3 HIS 85 HB2 0.24 -0.02 0.16 -0.04 3.26 3.60 1ab2A3 HIS 85 HB3 -0.40 0.10 0.27 -0.04 3.20 3.12 1ab2A3 HIS 85 HD2 0.10 -0.04 0.12 -0.04 6.97 7.11 1ab2A3 HIS 85 HE1 0.20 -0.08 0.05 -0.04 7.75 7.87 1ab2A3 HIS 86 H -0.30 0.87 0.04 -0.55 8.41 8.48 1ab2A3 HIS 86 HA -0.31 0.10 -0.07 -0.75 4.63 3.60 1ab2A3 HIS 86 HB2 -0.21 0.02 -0.07 -0.04 3.26 2.96 1ab2A3 HIS 86 HB3 -0.17 -0.02 0.06 -0.04 3.20 3.03 1ab2A3 HIS 86 HD2 -0.12 -0.00 -0.12 -0.04 6.97 6.68 1ab2A3 HIS 86 HE1 0.21 0.08 -0.28 -0.04 7.75 7.72 1ab2A3 SER 87 H -0.08 0.12 -1.38 -0.55 8.46 6.57 1ab2A3 SER 87 HA -0.12 -0.03 0.45 -0.75 4.49 4.03 1ab2A3 SER 87 HB2 -0.05 -0.10 0.03 -0.04 3.95 3.79 1ab2A3 SER 87 HB3 -0.04 0.15 0.22 -0.04 3.93 4.22 1ab2A3 THR 88 H -0.07 0.25 -0.04 -0.55 8.28 7.87 1ab2A3 THR 88 HA -0.04 0.21 0.90 -0.75 4.39 4.71 1ab2A3 THR 88 HB -0.01 -0.04 0.05 -0.04 4.32 4.28 1ab2A3 THR 88 HG23 -0.03 -0.01 -0.16 -0.04 1.22 0.98 1ab2A3 VAL 89 H -0.17 0.72 0.16 -0.55 8.24 8.40 1ab2A3 VAL 89 HA -0.08 0.19 0.85 -0.75 4.13 4.33 1ab2A3 VAL 89 HB -0.27 0.00 0.18 -0.04 2.12 2.00 1ab2A3 VAL 89 HG13 0.10 -0.02 -0.08 -0.04 0.97 0.92 1ab2A3 VAL 89 HG23 0.05 -0.00 -0.18 -0.04 0.95 0.78 1ab2A3 ALA 90 H -0.11 0.27 -0.19 -0.55 8.40 7.82 1ab2A3 ALA 90 HA -0.22 -0.07 0.51 -0.75 4.34 3.81 1ab2A3 ALA 90 HB3 -0.19 0.11 0.05 -0.04 1.41 1.33 1ab2A3 ASP 91 H 0.08 0.60 0.09 -0.55 8.40 8.63 1ab2A3 ASP 91 HA 0.00 0.15 0.36 -0.75 4.63 4.38 1ab2A3 ASP 91 HB2 0.51 0.09 0.12 -0.04 2.71 3.39 1ab2A3 ASP 91 HB3 0.28 -0.14 0.22 -0.04 2.70 3.02 1ab2A3 GLY 92 H -0.34 0.63 -1.00 -0.55 8.43 7.18 1ab2A3 GLY 92 HA2 -0.09 0.11 0.22 -0.51 4.01 3.74 1ab2A3 GLY 92 HA3 -0.16 -0.11 0.13 -0.51 4.01 3.37 1ab2A3 LEU 93 H -0.78 0.02 -0.06 -0.55 8.37 6.99 1ab2A3 LEU 93 HA -0.41 0.02 0.45 -0.75 4.35 3.66 1ab2A3 LEU 93 HB2 -0.20 0.28 -0.07 -0.04 1.64 1.61 1ab2A3 LEU 93 HB3 -0.17 -0.06 -0.01 -0.04 1.64 1.35 1ab2A3 LEU 93 HG -0.78 -0.09 0.02 -0.04 1.64 0.75 1ab2A3 LEU 93 HD13 0.02 0.01 -0.09 -0.04 0.93 0.83 1ab2A3 LEU 93 HD23 -0.03 -0.00 -0.15 -0.04 0.89 0.67 1ab2A3 ILE 94 H -0.49 0.01 0.12 -0.55 8.25 7.34 1ab2A3 ILE 94 HA -0.31 0.09 0.33 -0.75 4.18 3.53 1ab2A3 ILE 94 HB -0.52 0.03 0.12 -0.04 1.89 1.48 1ab2A3 ILE 94 HG12 -0.40 -0.01 -0.12 -0.04 1.49 0.92 1ab2A3 ILE 94 HG13 -0.30 0.04 -0.08 -0.04 1.21 0.83 1ab2A3 ILE 94 HG23 -0.83 0.00 0.07 -0.04 0.93 0.13 1ab2A3 ILE 94 HD13 -0.65 -0.01 -0.02 -0.04 0.88 0.17 1ab2A3 THR 95 H -0.28 -0.06 -0.04 -0.55 8.28 7.35 1ab2A3 THR 95 HA -0.09 0.15 0.51 -0.75 4.39 4.21 1ab2A3 THR 95 HB -0.13 -0.10 0.01 -0.04 4.32 4.06 1ab2A3 THR 95 HG23 0.33 -0.01 -0.26 -0.04 1.22 1.25 1ab2A3 THR 96 H 0.07 0.13 0.09 -0.55 8.28 8.03 1ab2A3 THR 96 HA -0.06 0.20 0.89 -0.75 4.39 4.66 1ab2A3 THR 96 HB -0.07 0.16 -0.11 -0.04 4.32 4.27 1ab2A3 THR 96 HG23 -0.05 -0.00 -0.09 -0.04 1.22 1.04 1ab2A3 LEU 97 H -0.31 0.22 0.03 -0.55 8.37 7.76 1ab2A3 LEU 97 HA -3.48 -0.12 0.19 -0.75 4.35 0.18 1ab2A3 LEU 97 HB2 -0.35 0.11 -0.04 -0.04 1.64 1.33 1ab2A3 LEU 97 HB3 -0.56 -0.04 -0.11 -0.04 1.64 0.89 1ab2A3 LEU 97 HG -0.44 -0.03 -0.08 -0.04 1.64 1.05 1ab2A3 LEU 97 HD13 -0.18 0.02 -0.17 -0.04 0.93 0.55 1ab2A3 LEU 97 HD23 -0.38 -0.03 -0.13 -0.04 0.89 0.31 1ab2A3 HIS 98 H -0.91 -0.08 -0.05 -0.55 8.41 6.82 1ab2A3 HIS 98 HA -0.05 0.24 0.85 -0.75 4.63 4.92 1ab2A3 HIS 98 HB2 0.11 0.16 -0.12 -0.04 3.26 3.37 1ab2A3 HIS 98 HB3 0.15 -0.11 0.07 -0.04 3.20 3.26 1ab2A3 HIS 98 HD2 -0.93 0.04 0.03 -0.04 6.97 6.06 1ab2A3 HIS 98 HE1 0.01 -0.03 0.01 -0.04 7.75 7.70 1ab2A3 TYR 99 H 0.46 0.20 0.09 -0.55 8.29 8.48 1ab2A3 TYR 99 HA 0.02 0.27 0.98 -0.75 4.56 5.07 1ab2A3 TYR 99 HB2 0.18 0.30 0.51 -0.04 3.06 4.01 1ab2A3 TYR 99 HB3 0.09 -0.02 0.11 -0.04 2.98 3.12 1ab2A3 TYR 99 HD2 -0.13 0.08 -0.39 -0.04 7.15 6.67 1ab2A3 TYR 99 HE2 -0.25 -0.00 -0.02 -0.04 6.85 6.53 1ab2A3 PRO 100 HA 0.35 0.29 0.62 -0.51 4.44 5.18 1ab2A3 PRO 100 HB2 0.52 -0.03 -0.20 -0.04 2.28 2.53 1ab2A3 PRO 100 HB3 0.58 -0.07 -0.06 -0.04 2.02 2.43 1ab2A3 PRO 100 HG2 0.23 -0.02 0.03 -0.04 2.03 2.23 1ab2A3 PRO 100 HG3 0.38 0.02 -0.03 -0.04 2.03 2.36 1ab2A3 PRO 100 HD2 0.12 0.11 0.14 -0.04 3.68 4.02 1ab2A3 PRO 100 HD3 0.18 0.38 0.02 -0.04 3.65 4.18 1ab2A3 ALA 101 H 0.25 0.29 0.32 -0.55 8.40 8.71 1ab2A3 ALA 101 HA 0.11 -0.03 0.33 -0.75 4.34 3.99 1ab2A3 ALA 101 HB3 0.12 -0.02 0.08 -0.04 1.41 1.56 1ab2A3 PRO 102 HA 0.05 0.36 0.58 -0.51 4.44 4.92 1ab2A3 PRO 102 HB2 -0.02 -0.08 0.14 -0.04 2.28 2.28 1ab2A3 PRO 102 HB3 0.01 -0.00 0.22 -0.04 2.02 2.21 1ab2A3 PRO 102 HG2 -0.00 -0.02 -0.02 -0.04 2.03 1.94 1ab2A3 PRO 102 HG3 0.00 -0.01 0.08 -0.04 2.03 2.06 1ab2A3 PRO 102 HD2 0.03 0.00 0.11 -0.04 3.68 3.79 1ab2A3 PRO 102 HD3 0.05 0.11 0.13 -0.04 3.65 3.90 1ab2A3 LYS 103 H -0.10 0.15 0.10 -0.55 8.42 8.01 1ab2A3 LYS 103 HA -0.23 0.19 0.84 -0.75 4.32 4.36 1ab2A3 LYS 103 HB2 -0.16 -0.03 -0.10 -0.04 1.87 1.55 1ab2A3 LYS 103 HB3 -0.96 0.04 -0.08 -0.04 1.79 0.75 1ab2A3 LYS 103 HG2 -0.12 0.01 -0.03 -0.04 1.46 1.28 1ab2A3 LYS 103 HG3 -0.06 -0.02 0.16 -0.04 1.46 1.50 1ab2A3 LYS 103 HD2 0.12 0.03 0.01 -0.04 1.69 1.80 1ab2A3 LYS 103 HD3 0.03 -0.03 -0.01 -0.04 1.68 1.64 1ab2A3 LYS 103 HE2 0.07 -0.05 -0.09 -0.04 2.99 2.89 1ab2A3 LYS 103 HE3 0.14 -0.00 -0.10 -0.04 2.99 2.99 1ab2A3 ARG 104 H -0.05 0.22 0.01 -0.55 8.46 8.08 1ab2A3 ARG 104 HA -0.02 0.19 0.82 -0.75 4.34 4.57 1ab2A3 ARG 104 HB2 -0.01 0.03 0.07 -0.04 1.90 1.94 1ab2A3 ARG 104 HB3 -0.02 -0.02 0.07 -0.04 1.80 1.78 1ab2A3 ARG 104 HG2 -0.02 0.04 -0.03 -0.04 1.67 1.63 1ab2A3 ARG 104 HG3 -0.01 0.01 -0.11 -0.04 1.67 1.52 1ab2A3 ARG 104 HD2 -0.01 -0.00 -0.04 -0.04 3.22 3.13 1ab2A3 ARG 104 HD3 -0.01 -0.00 -0.03 -0.04 3.22 3.14 1ab2A3 GLY 105 H 0.01 0.27 0.02 -0.55 8.43 8.19 1ab2A3 GLY 105 HA2 0.01 -0.00 0.52 -0.51 4.01 4.03 1ab2A3 GLY 105 HA3 0.11 0.05 0.22 -0.51 4.01 3.89 1ab2A3 ILE 106 H -0.14 0.01 0.18 -0.55 8.25 7.74 1ab2A3 ILE 106 HA -0.37 0.29 0.88 -0.75 4.18 4.23 1ab2A3 ILE 106 HB -0.10 -0.08 0.18 -0.04 1.89 1.85 1ab2A3 ILE 106 HG12 -0.09 0.06 -0.09 -0.04 1.49 1.33 1ab2A3 ILE 106 HG13 -0.08 0.09 -0.26 -0.04 1.21 0.92 1ab2A3 ILE 106 HG23 -0.09 0.03 -0.01 -0.04 0.93 0.82 1ab2A3 ILE 106 HD13 -0.03 -0.00 0.00 -0.04 0.88 0.81 1ab2A3 HIS 107 H -0.08 0.05 0.14 -0.55 8.41 7.97 1ab2A3 HIS 107 HA 0.01 -0.00 0.29 -0.75 4.63 4.17 1ab2A3 HIS 107 HB2 0.01 0.00 0.11 -0.04 3.26 3.34 1ab2A3 HIS 107 HB3 0.01 -0.03 0.01 -0.04 3.20 3.14 1ab2A3 HIS 107 HD2 0.01 -0.08 -0.25 -0.04 6.97 6.60 1ab2A3 HIS 107 HE1 0.00 -0.01 -0.13 -0.04 7.75 7.56 1ab2A3 ARG 108 H -0.07 -0.11 -0.72 -0.55 8.46 7.00 1ab2A3 ARG 108 HA -0.02 0.00 0.25 -0.75 4.34 3.81 1ab2A3 ARG 108 HB2 0.03 -0.06 -0.27 -0.04 1.90 1.56 1ab2A3 ARG 108 HB3 0.02 0.04 0.10 -0.04 1.80 1.92 1ab2A3 ARG 108 HG2 0.01 -0.01 -0.02 -0.04 1.67 1.61 1ab2A3 ARG 108 HG3 -0.00 0.06 0.01 -0.04 1.67 1.69 1ab2A3 ARG 108 HD2 -0.01 -0.16 -0.05 -0.04 3.22 2.96 1ab2A3 ARG 108 HD3 0.00 0.00 -0.03 -0.04 3.22 3.15 1ab2A3 ASP 109 H 0.05 -0.05 0.21 -0.55 8.40 8.06 1ab2A3 ASP 109 HA 0.04 -0.03 0.25 -0.75 4.63 4.13 1ab2A3 ASP 109 HB2 0.15 0.25 -0.15 -0.04 2.71 2.91 1ab2A3 ASP 109 HB3 0.11 0.06 0.04 -0.04 2.70 2.87