============================================================================= 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 -1.895 13.472 -4.934 -99.200 -91.000 TRP 11 1.040 -5.463 12.277 -8.250 -99.200 -91.000 TRP6 11 1.020 -3.375 11.232 -8.497 -99.200 -91.000 TYR 12 0.840 -1.229 6.220 -7.453 -99.200 -91.000 HIS 13 0.900 -8.226 4.374 -9.227 -99.200 -91.000 TYR 23 0.840 -20.754 -1.746 -15.224 -99.200 -91.000 PHE 33 1.000 -9.642 13.915 -16.147 -99.200 -91.000 TYR 51 0.840 -11.409 13.898 -23.589 -99.200 -91.000 TYR 56 0.840 -10.725 8.487 -25.209 -99.200 -91.000 HIS 57 0.900 -9.241 1.576 -21.127 -99.200 -91.000 TYR 58 0.840 -2.774 6.599 -25.204 -99.200 -91.000 TYR 69 0.840 9.145 10.304 -21.323 -99.200 -91.000 PHE 76 1.000 5.082 16.058 -14.559 -99.200 -91.000 HIS 84 0.900 -0.573 18.853 -7.688 -99.200 -91.000 HIS 85 0.900 2.600 20.256 -16.865 -99.200 -91.000 HIS 86 0.900 0.631 15.588 -17.820 -99.200 -91.000 HIS 98 0.900 -13.830 19.025 -13.644 -99.200 -91.000 TYR 99 0.840 -16.165 15.471 -11.852 -99.200 -91.000 HIS 107 0.900 -8.487 -5.111 5.893 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ab2A20 GLY 1 HA2 0.00 -0.12 0.24 -0.51 4.01 3.62 1ab2A20 GLY 1 HA3 0.01 -0.11 0.17 -0.51 4.01 3.58 1ab2A20 SER 2 H -0.02 -0.02 0.07 -0.55 8.46 7.95 1ab2A20 SER 2 HA -0.03 -0.08 0.32 -0.75 4.49 3.94 1ab2A20 SER 2 HB2 -0.09 -0.11 0.03 -0.04 3.95 3.73 1ab2A20 SER 2 HB3 -0.06 -0.13 -0.01 -0.04 3.93 3.69 1ab2A20 GLY 3 H -0.05 -0.03 -0.01 -0.55 8.43 7.79 1ab2A20 GLY 3 HA2 -0.04 0.30 0.70 -0.51 4.01 4.46 1ab2A20 GLY 3 HA3 -0.04 -0.11 0.34 -0.51 4.01 3.70 1ab2A20 ASN 4 H -0.04 0.10 0.08 -0.55 8.53 8.13 1ab2A20 ASN 4 HA -0.04 0.02 0.31 -0.75 4.76 4.29 1ab2A20 ASN 4 HB2 -0.07 0.13 0.12 -0.04 2.88 3.01 1ab2A20 ASN 4 HB3 -0.06 -0.04 -0.00 -0.04 2.79 2.64 1ab2A20 ASN 4 HD21 -0.07 -0.07 -0.27 -0.04 7.03 6.59 1ab2A20 ASN 4 HD22 -0.12 -0.03 -0.29 -0.04 7.74 7.27 1ab2A20 SER 5 H -0.03 -0.01 -0.39 -0.55 8.46 7.48 1ab2A20 SER 5 HA -0.02 -0.02 0.31 -0.75 4.49 4.01 1ab2A20 SER 5 HB2 -0.01 -0.06 -0.15 -0.04 3.95 3.68 1ab2A20 SER 5 HB3 -0.02 0.04 0.26 -0.04 3.93 4.17 1ab2A20 LEU 6 H -0.06 0.35 0.45 -0.55 8.37 8.56 1ab2A20 LEU 6 HA -0.13 0.17 0.31 -0.75 4.35 3.95 1ab2A20 LEU 6 HB2 -0.01 -0.03 0.13 -0.04 1.64 1.69 1ab2A20 LEU 6 HB3 -0.02 0.22 -0.05 -0.04 1.64 1.75 1ab2A20 LEU 6 HG 0.03 -0.08 -0.06 -0.04 1.64 1.49 1ab2A20 LEU 6 HD13 0.00 -0.08 -0.11 -0.04 0.93 0.70 1ab2A20 LEU 6 HD23 0.07 -0.02 -0.22 -0.04 0.89 0.69 1ab2A20 GLU 7 H -0.05 0.01 0.25 -0.55 8.60 8.27 1ab2A20 GLU 7 HA 0.01 0.28 0.57 -0.75 4.29 4.39 1ab2A20 GLU 7 HB2 -0.02 -0.10 0.26 -0.04 2.09 2.19 1ab2A20 GLU 7 HB3 -0.04 -0.02 0.28 -0.04 1.99 2.17 1ab2A20 GLU 7 HG2 0.02 -0.06 0.07 -0.04 2.34 2.32 1ab2A20 GLU 7 HG3 0.07 0.35 0.24 -0.04 2.34 2.95 1ab2A20 LYS 8 H -0.40 0.52 0.21 -0.55 8.42 8.20 1ab2A20 LYS 8 HA -0.20 0.02 0.28 -0.75 4.32 3.66 1ab2A20 LYS 8 HB2 -0.70 0.19 0.08 -0.04 1.87 1.40 1ab2A20 LYS 8 HB3 -0.59 -0.16 0.22 -0.04 1.79 1.22 1ab2A20 LYS 8 HG2 -0.06 0.06 -0.06 -0.04 1.46 1.37 1ab2A20 LYS 8 HG3 -0.20 0.02 -0.02 -0.04 1.46 1.22 1ab2A20 LYS 8 HD2 -0.12 0.04 0.06 -0.04 1.69 1.63 1ab2A20 LYS 8 HD3 -0.71 -0.05 0.04 -0.04 1.68 0.91 1ab2A20 LYS 8 HE2 -0.13 -0.13 0.04 -0.04 2.99 2.73 1ab2A20 LYS 8 HE3 -0.12 0.14 0.00 -0.04 2.99 2.96 1ab2A20 HIS 9 H -0.57 -0.04 0.09 -0.55 8.41 7.35 1ab2A20 HIS 9 HA -0.48 0.18 0.43 -0.75 4.63 4.01 1ab2A20 HIS 9 HB2 -3.43 -0.05 0.03 -0.04 3.26 -0.23 1ab2A20 HIS 9 HB3 -1.86 -0.01 0.06 -0.04 3.20 1.35 1ab2A20 HIS 9 HD2 0.74 0.06 -0.05 -0.04 6.97 7.67 1ab2A20 HIS 9 HE1 -0.10 0.02 -0.03 -0.04 7.75 7.59 1ab2A20 SER 10 H -0.45 0.14 0.05 -0.55 8.46 7.65 1ab2A20 SER 10 HA -0.11 0.18 0.48 -0.75 4.49 4.29 1ab2A20 SER 10 HB2 -0.02 -0.04 0.07 -0.04 3.95 3.92 1ab2A20 SER 10 HB3 -0.00 0.15 0.13 -0.04 3.93 4.17 1ab2A20 TRP 11 H -0.51 -0.05 -1.07 -0.55 7.97 5.79 1ab2A20 TRP 11 HA 0.14 0.52 0.56 -0.75 4.62 5.09 1ab2A20 TRP 11 HB2 0.09 -0.10 0.15 -0.04 3.23 3.33 1ab2A20 TRP 11 HB3 0.08 0.02 -0.05 -0.04 3.23 3.24 1ab2A20 TRP 11 HD1 0.07 0.08 -0.23 -0.04 7.22 7.10 1ab2A20 TRP 11 HE1 0.28 0.05 -0.11 -0.04 10.20 10.38 1ab2A20 TRP 11 HE3 -0.02 0.08 -0.66 -0.04 7.59 6.95 1ab2A20 TRP 11 HZ2 -0.31 -0.02 -0.05 -0.04 7.44 7.01 1ab2A20 TRP 11 HZ3 -0.12 0.04 -0.10 -0.04 7.13 6.90 1ab2A20 TRP 11 HH2 -0.15 -0.20 -0.21 -0.04 7.19 6.58 1ab2A20 TYR 12 H 0.05 0.40 -0.13 -0.55 8.29 8.06 1ab2A20 TYR 12 HA 0.28 0.13 0.88 -0.75 4.56 5.10 1ab2A20 TYR 12 HB2 -0.53 -0.28 0.02 -0.04 3.06 2.23 1ab2A20 TYR 12 HB3 -0.13 0.09 0.17 -0.04 2.98 3.07 1ab2A20 TYR 12 HD2 -0.05 -0.03 -0.19 -0.04 7.15 6.85 1ab2A20 TYR 12 HE2 0.09 -0.09 -0.04 -0.04 6.85 6.76 1ab2A20 HIS 13 H -0.13 0.19 -0.03 -0.55 8.41 7.89 1ab2A20 HIS 13 HA 0.12 0.24 0.90 -0.75 4.63 5.14 1ab2A20 HIS 13 HB2 0.08 -0.02 -0.01 -0.04 3.26 3.27 1ab2A20 HIS 13 HB3 0.08 0.03 -0.06 -0.04 3.20 3.21 1ab2A20 HIS 13 HD2 0.07 -0.07 -0.05 -0.04 6.97 6.87 1ab2A20 HIS 13 HE1 0.15 -0.19 0.06 -0.04 7.75 7.73 1ab2A20 GLY 14 H -0.09 0.25 0.12 -0.55 8.43 8.16 1ab2A20 GLY 14 HA2 0.08 0.06 0.20 -0.51 4.01 3.84 1ab2A20 GLY 14 HA3 0.08 0.18 0.43 -0.51 4.01 4.19 1ab2A20 PRO 15 HA 0.01 -0.04 0.69 -0.51 4.44 4.59 1ab2A20 PRO 15 HB2 0.02 -0.06 0.04 -0.04 2.28 2.24 1ab2A20 PRO 15 HB3 0.02 0.27 0.11 -0.04 2.02 2.38 1ab2A20 PRO 15 HG2 0.03 0.01 0.11 -0.04 2.03 2.13 1ab2A20 PRO 15 HG3 0.03 0.07 0.03 -0.04 2.03 2.12 1ab2A20 PRO 15 HD2 0.05 0.13 0.14 -0.04 3.68 3.96 1ab2A20 PRO 15 HD3 0.05 0.16 0.18 -0.04 3.65 4.00 1ab2A20 VAL 16 H 0.03 0.20 0.26 -0.55 8.24 8.18 1ab2A20 VAL 16 HA 0.05 0.18 0.90 -0.75 4.13 4.50 1ab2A20 VAL 16 HB 0.15 0.06 -0.21 -0.04 2.12 2.07 1ab2A20 VAL 16 HG13 0.13 0.00 -0.18 -0.04 0.97 0.88 1ab2A20 VAL 16 HG23 0.09 -0.01 -0.03 -0.04 0.95 0.95 1ab2A20 SER 17 H 0.03 0.19 0.10 -0.55 8.46 8.24 1ab2A20 SER 17 HA -0.01 0.08 0.42 -0.75 4.49 4.23 1ab2A20 SER 17 HB2 -0.01 0.12 0.12 -0.04 3.95 4.14 1ab2A20 SER 17 HB3 0.00 0.06 0.18 -0.04 3.93 4.13 1ab2A20 ARG 18 H -0.07 0.20 0.23 -0.55 8.46 8.26 1ab2A20 ARG 18 HA -0.00 0.13 0.34 -0.75 4.34 4.05 1ab2A20 ARG 18 HB2 -1.02 0.04 0.07 -0.04 1.90 0.94 1ab2A20 ARG 18 HB3 -0.31 0.04 0.17 -0.04 1.80 1.65 1ab2A20 ARG 18 HG2 -0.14 -0.16 -0.02 -0.04 1.67 1.31 1ab2A20 ARG 18 HG3 -0.20 0.03 -0.40 -0.04 1.67 1.05 1ab2A20 ARG 18 HD2 -0.42 0.04 -0.03 -0.04 3.22 2.77 1ab2A20 ARG 18 HD3 -0.32 0.01 0.02 -0.04 3.22 2.90 1ab2A20 ASN 19 H -0.04 0.06 -0.25 -0.55 8.53 7.75 1ab2A20 ASN 19 HA 0.01 0.09 0.29 -0.75 4.76 4.40 1ab2A20 ASN 19 HB2 -0.02 -0.07 0.06 -0.04 2.88 2.80 1ab2A20 ASN 19 HB3 -0.03 0.08 -0.09 -0.04 2.79 2.71 1ab2A20 ASN 19 HD21 -0.03 -0.10 0.03 -0.04 7.03 6.89 1ab2A20 ASN 19 HD22 -0.02 0.06 0.01 -0.04 7.74 7.75 1ab2A20 ALA 20 H 0.02 0.14 -0.27 -0.55 8.40 7.75 1ab2A20 ALA 20 HA 0.11 0.07 0.45 -0.75 4.34 4.22 1ab2A20 ALA 20 HB3 0.05 0.02 0.03 -0.04 1.41 1.47 1ab2A20 ALA 21 H 0.09 0.41 -0.18 -0.55 8.40 8.16 1ab2A20 ALA 21 HA 0.11 0.04 0.24 -0.75 4.34 3.98 1ab2A20 ALA 21 HB3 0.16 0.03 0.03 -0.04 1.41 1.59 1ab2A20 GLU 22 H 0.15 0.63 -0.17 -0.55 8.60 8.66 1ab2A20 GLU 22 HA 0.04 0.00 0.34 -0.75 4.29 3.92 1ab2A20 GLU 22 HB2 0.08 0.04 -0.05 -0.04 2.09 2.12 1ab2A20 GLU 22 HB3 0.06 -0.10 0.07 -0.04 1.99 1.98 1ab2A20 GLU 22 HG2 0.28 -0.06 0.03 -0.04 2.34 2.54 1ab2A20 GLU 22 HG3 0.11 0.22 0.14 -0.04 2.34 2.77 1ab2A20 TYR 23 H 0.20 0.23 -0.35 -0.55 8.29 7.81 1ab2A20 TYR 23 HA -0.00 0.01 0.46 -0.75 4.56 4.27 1ab2A20 TYR 23 HB2 0.01 0.04 0.15 -0.04 3.06 3.22 1ab2A20 TYR 23 HB3 0.01 -0.03 0.34 -0.04 2.98 3.26 1ab2A20 TYR 23 HD2 0.00 -0.02 -0.03 -0.04 7.15 7.06 1ab2A20 TYR 23 HE2 -0.00 -0.01 -0.05 -0.04 6.85 6.75 1ab2A20 LEU 24 H 0.21 0.67 0.13 -0.55 8.37 8.84 1ab2A20 LEU 24 HA -0.09 -0.03 0.25 -0.75 4.35 3.73 1ab2A20 LEU 24 HB2 0.02 -0.01 -0.02 -0.04 1.64 1.59 1ab2A20 LEU 24 HB3 0.11 -0.12 0.01 -0.04 1.64 1.61 1ab2A20 LEU 24 HG 0.08 0.26 0.02 -0.04 1.64 1.96 1ab2A20 LEU 24 HD13 0.03 -0.00 -0.21 -0.04 0.93 0.71 1ab2A20 LEU 24 HD23 0.09 -0.08 -0.36 -0.04 0.89 0.49 1ab2A20 LEU 25 H 0.00 0.24 -0.92 -0.55 8.37 7.14 1ab2A20 LEU 25 HA -0.05 -0.06 0.25 -0.75 4.35 3.74 1ab2A20 LEU 25 HB2 -0.01 0.23 0.11 -0.04 1.64 1.92 1ab2A20 LEU 25 HB3 -0.05 -0.05 0.13 -0.04 1.64 1.62 1ab2A20 LEU 25 HG -0.08 -0.06 -0.07 -0.04 1.64 1.39 1ab2A20 LEU 25 HD13 -0.07 0.01 -0.09 -0.04 0.93 0.74 1ab2A20 LEU 25 HD23 -0.02 -0.04 -0.18 -0.04 0.89 0.62 1ab2A20 SER 26 H -0.09 0.28 0.05 -0.55 8.46 8.15 1ab2A20 SER 26 HA -0.09 -0.10 0.33 -0.75 4.49 3.87 1ab2A20 SER 26 HB2 -0.21 0.16 -0.21 -0.04 3.95 3.65 1ab2A20 SER 26 HB3 -0.14 -0.10 0.16 -0.04 3.93 3.81 1ab2A20 SER 27 H -0.08 0.09 -0.24 -0.55 8.46 7.68 1ab2A20 SER 27 HA -0.08 -0.03 0.38 -0.75 4.49 4.01 1ab2A20 SER 27 HB2 -0.12 -0.11 0.04 -0.04 3.95 3.72 1ab2A20 SER 27 HB3 -0.11 0.44 -0.04 -0.04 3.93 4.17 1ab2A20 GLY 28 H -0.06 0.20 0.07 -0.55 8.43 8.09 1ab2A20 GLY 28 HA2 -0.08 0.19 0.82 -0.51 4.01 4.44 1ab2A20 GLY 28 HA3 -0.05 0.01 0.26 -0.51 4.01 3.72 1ab2A20 ILE 29 H -0.09 0.18 -0.00 -0.55 8.25 7.79 1ab2A20 ILE 29 HA -0.00 0.26 0.84 -0.75 4.18 4.52 1ab2A20 ILE 29 HB 0.21 -0.11 0.09 -0.04 1.89 2.04 1ab2A20 ILE 29 HG12 -0.15 0.04 -0.40 -0.04 1.49 0.95 1ab2A20 ILE 29 HG13 -0.09 -0.02 -0.18 -0.04 1.21 0.89 1ab2A20 ILE 29 HG23 0.09 0.04 -0.02 -0.04 0.93 0.99 1ab2A20 ILE 29 HD13 -0.25 0.05 -0.11 -0.04 0.88 0.53 1ab2A20 ASN 30 H 0.06 0.21 0.12 -0.55 8.53 8.37 1ab2A20 ASN 30 HA -0.10 0.10 0.46 -0.75 4.76 4.47 1ab2A20 ASN 30 HB2 -0.13 0.00 0.13 -0.04 2.88 2.84 1ab2A20 ASN 30 HB3 -0.23 0.06 0.08 -0.04 2.79 2.66 1ab2A20 ASN 30 HD21 -0.12 0.03 0.05 -0.04 7.03 6.95 1ab2A20 ASN 30 HD22 -0.05 -0.00 0.03 -0.04 7.74 7.68 1ab2A20 GLY 31 H -0.08 -0.07 -0.64 -0.55 8.43 7.10 1ab2A20 GLY 31 HA2 -0.63 0.01 0.31 -0.51 4.01 3.19 1ab2A20 GLY 31 HA3 -0.41 0.14 0.46 -0.51 4.01 3.69 1ab2A20 SER 32 H -0.62 0.46 0.24 -0.55 8.46 7.99 1ab2A20 SER 32 HA -0.00 0.14 1.05 -0.75 4.49 4.92 1ab2A20 SER 32 HB2 -0.04 0.06 0.09 -0.04 3.95 4.02 1ab2A20 SER 32 HB3 -0.13 -0.10 -0.06 -0.04 3.93 3.60 1ab2A20 PHE 33 H 0.67 0.34 0.30 -0.55 8.34 9.09 1ab2A20 PHE 33 HA 0.04 0.29 0.88 -0.75 4.62 5.07 1ab2A20 PHE 33 HB2 -0.02 -0.02 -0.16 -0.04 3.15 2.92 1ab2A20 PHE 33 HB3 0.01 -0.03 -0.03 -0.04 3.06 2.97 1ab2A20 PHE 33 HD2 0.03 0.06 -0.08 -0.04 7.28 7.25 1ab2A20 PHE 33 HE2 0.07 -0.00 -0.50 -0.04 7.38 6.91 1ab2A20 PHE 33 HZ 0.01 0.49 -0.62 -0.04 7.32 7.16 1ab2A20 LEU 34 H 0.19 0.47 0.23 -0.55 8.37 8.72 1ab2A20 LEU 34 HA 0.27 0.09 0.78 -0.75 4.35 4.73 1ab2A20 LEU 34 HB2 0.45 0.07 0.02 -0.04 1.64 2.13 1ab2A20 LEU 34 HB3 0.21 0.11 0.07 -0.04 1.64 1.99 1ab2A20 LEU 34 HG 0.18 -0.09 0.13 -0.04 1.64 1.81 1ab2A20 LEU 34 HD13 0.17 -0.00 -0.08 -0.04 0.93 0.98 1ab2A20 LEU 34 HD23 0.12 0.08 -0.24 -0.04 0.89 0.80 1ab2A20 VAL 35 H 0.21 0.29 0.25 -0.55 8.24 8.43 1ab2A20 VAL 35 HA -0.07 0.01 0.72 -0.75 4.13 4.03 1ab2A20 VAL 35 HB 0.16 0.28 0.23 -0.04 2.12 2.75 1ab2A20 VAL 35 HG13 -0.42 -0.01 -0.01 -0.04 0.97 0.49 1ab2A20 VAL 35 HG23 -0.36 -0.04 0.02 -0.04 0.95 0.53 1ab2A20 ARG 36 H -0.14 0.74 0.33 -0.55 8.46 8.84 1ab2A20 ARG 36 HA -0.33 0.30 1.00 -0.75 4.34 4.56 1ab2A20 ARG 36 HB2 -0.02 -0.09 -0.15 -0.04 1.90 1.60 1ab2A20 ARG 36 HB3 -0.03 -0.10 0.05 -0.04 1.80 1.68 1ab2A20 ARG 36 HG2 -0.05 0.26 0.26 -0.04 1.67 2.10 1ab2A20 ARG 36 HG3 -0.00 0.09 -0.16 -0.04 1.67 1.56 1ab2A20 ARG 36 HD2 0.03 -0.09 -0.00 -0.04 3.22 3.11 1ab2A20 ARG 36 HD3 0.04 0.07 0.18 -0.04 3.22 3.47 1ab2A20 GLU 37 H -0.04 0.28 -0.13 -0.55 8.60 8.17 1ab2A20 GLU 37 HA 0.01 0.09 0.97 -0.75 4.29 4.60 1ab2A20 GLU 37 HB2 0.11 0.10 -0.13 -0.04 2.09 2.12 1ab2A20 GLU 37 HB3 0.04 -0.22 -0.14 -0.04 1.99 1.63 1ab2A20 GLU 37 HG2 0.05 -0.07 -0.18 -0.04 2.34 2.10 1ab2A20 GLU 37 HG3 0.05 0.23 -0.14 -0.04 2.34 2.44 1ab2A20 SER 38 H 0.02 0.33 0.31 -0.55 8.46 8.58 1ab2A20 SER 38 HA 0.01 -0.02 0.50 -0.75 4.49 4.22 1ab2A20 SER 38 HB2 0.02 -0.01 0.02 -0.04 3.95 3.94 1ab2A20 SER 38 HB3 0.02 0.12 0.06 -0.04 3.93 4.09 1ab2A20 GLU 39 H 0.01 0.07 0.20 -0.55 8.60 8.33 1ab2A20 GLU 39 HA 0.02 0.27 0.79 -0.75 4.29 4.61 1ab2A20 GLU 39 HB2 0.01 -0.03 0.10 -0.04 2.09 2.13 1ab2A20 GLU 39 HB3 0.01 -0.00 0.07 -0.04 1.99 2.03 1ab2A20 GLU 39 HG2 0.01 0.03 0.02 -0.04 2.34 2.36 1ab2A20 GLU 39 HG3 0.02 0.09 -0.16 -0.04 2.34 2.24 1ab2A20 SER 40 H 0.01 0.19 0.06 -0.55 8.46 8.17 1ab2A20 SER 40 HA 0.01 0.03 0.39 -0.75 4.49 4.17 1ab2A20 SER 40 HB2 0.01 0.23 0.31 -0.04 3.95 4.46 1ab2A20 SER 40 HB3 0.01 -0.01 0.07 -0.04 3.93 3.96 1ab2A20 SER 41 H 0.02 0.48 -1.08 -0.55 8.46 7.34 1ab2A20 SER 41 HA 0.02 0.28 0.94 -0.75 4.49 4.98 1ab2A20 SER 41 HB2 0.03 -0.11 0.07 -0.04 3.95 3.90 1ab2A20 SER 41 HB3 0.02 0.04 -0.01 -0.04 3.93 3.94 1ab2A20 PRO 42 HA 0.04 0.17 0.42 -0.51 4.44 4.57 1ab2A20 PRO 42 HB2 0.03 0.10 0.21 -0.04 2.28 2.58 1ab2A20 PRO 42 HB3 0.03 0.01 0.07 -0.04 2.02 2.08 1ab2A20 PRO 42 HG2 0.02 0.03 0.03 -0.04 2.03 2.07 1ab2A20 PRO 42 HG3 0.02 0.00 0.01 -0.04 2.03 2.02 1ab2A20 PRO 42 HD2 0.02 0.08 0.10 -0.04 3.68 3.84 1ab2A20 PRO 42 HD3 0.02 0.30 -0.31 -0.04 3.65 3.62 1ab2A20 GLY 43 H 0.04 0.30 -0.60 -0.55 8.43 7.62 1ab2A20 GLY 43 HA2 0.05 0.22 0.75 -0.51 4.01 4.52 1ab2A20 GLY 43 HA3 0.04 -0.03 0.17 -0.51 4.01 3.69 1ab2A20 GLN 44 H 0.04 0.16 0.13 -0.55 8.47 8.25 1ab2A20 GLN 44 HA 0.06 0.17 0.89 -0.75 4.36 4.72 1ab2A20 GLN 44 HB2 0.03 0.10 -0.04 -0.04 2.15 2.20 1ab2A20 GLN 44 HB3 0.04 -0.02 -0.05 -0.04 2.02 1.95 1ab2A20 GLN 44 HG2 0.03 -0.09 0.05 -0.04 2.40 2.36 1ab2A20 GLN 44 HG3 0.03 0.09 0.19 -0.04 2.39 2.66 1ab2A20 GLN 44 HE21 0.02 -0.00 -0.03 -0.04 6.97 6.91 1ab2A20 GLN 44 HE22 0.01 -0.01 0.00 -0.04 7.69 7.65 1ab2A20 ARG 45 H 0.05 0.15 0.17 -0.55 8.46 8.28 1ab2A20 ARG 45 HA 0.02 -0.04 1.07 -0.75 4.34 4.64 1ab2A20 ARG 45 HB2 0.02 -0.10 0.10 -0.04 1.90 1.88 1ab2A20 ARG 45 HB3 -0.08 0.28 0.25 -0.04 1.80 2.21 1ab2A20 ARG 45 HG2 0.07 -0.00 0.04 -0.04 1.67 1.74 1ab2A20 ARG 45 HG3 0.07 -0.06 0.14 -0.04 1.67 1.78 1ab2A20 ARG 45 HD2 0.10 -0.17 -0.81 -0.04 3.22 2.30 1ab2A20 ARG 45 HD3 0.15 -0.04 -0.10 -0.04 3.22 3.19 1ab2A20 SER 46 H -0.03 0.21 -0.20 -0.55 8.46 7.89 1ab2A20 SER 46 HA 0.02 0.09 1.07 -0.75 4.49 4.91 1ab2A20 SER 46 HB2 0.03 0.01 -0.07 -0.04 3.95 3.89 1ab2A20 SER 46 HB3 0.01 -0.03 -0.14 -0.04 3.93 3.73 1ab2A20 ILE 47 H 0.07 0.39 0.10 -0.55 8.25 8.26 1ab2A20 ILE 47 HA 0.01 0.12 0.91 -0.75 4.18 4.46 1ab2A20 ILE 47 HB 0.01 0.02 -0.11 -0.04 1.89 1.77 1ab2A20 ILE 47 HG12 -0.03 -0.01 -0.10 -0.04 1.49 1.31 1ab2A20 ILE 47 HG13 -0.05 -0.01 -0.01 -0.04 1.21 1.10 1ab2A20 ILE 47 HG23 0.07 -0.02 -0.03 -0.04 0.93 0.91 1ab2A20 ILE 47 HD13 -0.12 0.00 -0.09 -0.04 0.88 0.63 1ab2A20 SER 48 H 0.09 0.66 0.17 -0.55 8.46 8.83 1ab2A20 SER 48 HA 0.09 0.33 1.22 -0.75 4.49 5.38 1ab2A20 SER 48 HB2 0.12 -0.00 0.05 -0.04 3.95 4.08 1ab2A20 SER 48 HB3 0.22 -0.07 0.01 -0.04 3.93 4.05 1ab2A20 LEU 49 H 0.08 0.56 0.33 -0.55 8.37 8.79 1ab2A20 LEU 49 HA 0.10 0.19 1.18 -0.75 4.35 5.07 1ab2A20 LEU 49 HB2 0.26 -0.04 0.06 -0.04 1.64 1.88 1ab2A20 LEU 49 HB3 0.15 0.05 0.07 -0.04 1.64 1.87 1ab2A20 LEU 49 HG 0.13 -0.13 -0.27 -0.04 1.64 1.34 1ab2A20 LEU 49 HD13 0.02 -0.01 0.02 -0.04 0.93 0.92 1ab2A20 LEU 49 HD23 0.26 -0.00 -0.14 -0.04 0.89 0.97 1ab2A20 ARG 50 H -0.13 1.09 0.41 -0.55 8.46 9.28 1ab2A20 ARG 50 HA -0.27 0.14 1.18 -0.75 4.34 4.64 1ab2A20 ARG 50 HB2 -0.11 -0.06 -0.19 -0.04 1.90 1.50 1ab2A20 ARG 50 HB3 -0.12 0.02 0.06 -0.04 1.80 1.72 1ab2A20 ARG 50 HG2 -0.25 0.08 -0.58 -0.04 1.67 0.88 1ab2A20 ARG 50 HG3 -0.13 -0.05 -0.15 -0.04 1.67 1.31 1ab2A20 ARG 50 HD2 -0.11 -0.03 -0.20 -0.04 3.22 2.85 1ab2A20 ARG 50 HD3 -0.11 0.18 -0.15 -0.04 3.22 3.10 1ab2A20 TYR 51 H 0.03 0.40 0.27 -0.55 8.29 8.43 1ab2A20 TYR 51 HA -0.10 0.16 0.81 -0.75 4.56 4.68 1ab2A20 TYR 51 HB2 0.17 0.02 0.12 -0.04 3.06 3.34 1ab2A20 TYR 51 HB3 0.02 -0.08 0.14 -0.04 2.98 3.02 1ab2A20 TYR 51 HD2 0.07 -0.04 -0.12 -0.04 7.15 7.01 1ab2A20 TYR 51 HE2 -0.05 -0.06 -0.03 -0.04 6.85 6.67 1ab2A20 GLU 52 H 0.12 0.18 0.09 -0.55 8.60 8.44 1ab2A20 GLU 52 HA -0.02 0.14 0.54 -0.75 4.29 4.20 1ab2A20 GLU 52 HB2 -0.01 0.09 0.10 -0.04 2.09 2.23 1ab2A20 GLU 52 HB3 0.03 -0.02 0.17 -0.04 1.99 2.14 1ab2A20 GLU 52 HG2 -0.00 -0.00 0.05 -0.04 2.34 2.34 1ab2A20 GLU 52 HG3 -0.00 0.01 0.13 -0.04 2.34 2.44 1ab2A20 GLY 53 H 0.00 0.43 -0.79 -0.55 8.43 7.53 1ab2A20 GLY 53 HA2 -0.00 0.13 0.57 -0.51 4.01 4.20 1ab2A20 GLY 53 HA3 0.03 -0.03 0.24 -0.51 4.01 3.74 1ab2A20 ARG 54 H -0.10 0.11 0.12 -0.55 8.46 8.04 1ab2A20 ARG 54 HA -0.14 0.24 0.78 -0.75 4.34 4.47 1ab2A20 ARG 54 HB2 -0.15 -0.04 0.21 -0.04 1.90 1.88 1ab2A20 ARG 54 HB3 -0.06 0.07 -0.09 -0.04 1.80 1.68 1ab2A20 ARG 54 HG2 -0.49 0.00 -0.26 -0.04 1.67 0.88 1ab2A20 ARG 54 HG3 0.04 0.04 -0.04 -0.04 1.67 1.66 1ab2A20 ARG 54 HD2 0.01 -0.06 -0.25 -0.04 3.22 2.89 1ab2A20 ARG 54 HD3 0.16 -0.06 -0.04 -0.04 3.22 3.23 1ab2A20 VAL 55 H -0.28 0.15 0.21 -0.55 8.24 7.77 1ab2A20 VAL 55 HA -0.59 0.21 1.16 -0.75 4.13 4.16 1ab2A20 VAL 55 HB -0.18 0.05 -0.01 -0.04 2.12 1.94 1ab2A20 VAL 55 HG13 -0.10 -0.02 -0.03 -0.04 0.97 0.77 1ab2A20 VAL 55 HG23 -0.20 -0.01 -0.23 -0.04 0.95 0.47 1ab2A20 TYR 56 H -0.33 1.03 0.44 -0.55 8.29 8.88 1ab2A20 TYR 56 HA -0.22 0.13 0.95 -0.75 4.56 4.66 1ab2A20 TYR 56 HB2 -0.16 -0.08 0.15 -0.04 3.06 2.94 1ab2A20 TYR 56 HB3 -0.17 0.02 0.03 -0.04 2.98 2.81 1ab2A20 TYR 56 HD2 -0.09 0.00 -0.11 -0.04 7.15 6.91 1ab2A20 TYR 56 HE2 -0.19 -0.03 -0.08 -0.04 6.85 6.50 1ab2A20 HIS 57 H 0.10 0.21 0.16 -0.55 8.41 8.33 1ab2A20 HIS 57 HA 0.14 0.29 1.14 -0.75 4.63 5.45 1ab2A20 HIS 57 HB2 0.09 0.00 0.14 -0.04 3.26 3.45 1ab2A20 HIS 57 HB3 0.07 -0.01 0.03 -0.04 3.20 3.25 1ab2A20 HIS 57 HD2 0.07 0.04 0.05 -0.04 6.97 7.09 1ab2A20 HIS 57 HE1 0.02 0.05 -0.09 -0.04 7.75 7.70 1ab2A20 TYR 58 H 0.25 0.69 0.29 -0.55 8.29 8.96 1ab2A20 TYR 58 HA 0.04 0.16 0.99 -0.75 4.56 4.99 1ab2A20 TYR 58 HB2 0.02 -0.01 0.07 -0.04 3.06 3.09 1ab2A20 TYR 58 HB3 -0.01 0.03 0.01 -0.04 2.98 2.97 1ab2A20 TYR 58 HD2 -0.00 0.01 -0.27 -0.04 7.15 6.85 1ab2A20 TYR 58 HE2 -0.03 0.01 -0.01 -0.04 6.85 6.78 1ab2A20 ARG 59 H -0.04 0.16 0.11 -0.55 8.46 8.14 1ab2A20 ARG 59 HA 0.03 -0.12 0.57 -0.75 4.34 4.06 1ab2A20 ARG 59 HB2 -0.00 0.10 -0.00 -0.04 1.90 1.95 1ab2A20 ARG 59 HB3 -0.01 -0.06 0.07 -0.04 1.80 1.76 1ab2A20 ARG 59 HG2 -0.10 -0.07 0.12 -0.04 1.67 1.58 1ab2A20 ARG 59 HG3 -0.05 0.11 -0.17 -0.04 1.67 1.52 1ab2A20 ARG 59 HD2 -0.04 0.02 -0.02 -0.04 3.22 3.14 1ab2A20 ARG 59 HD3 -0.02 -0.00 -0.01 -0.04 3.22 3.15 1ab2A20 ILE 60 H 0.01 0.58 0.48 -0.55 8.25 8.77 1ab2A20 ILE 60 HA 0.00 0.04 0.46 -0.75 4.18 3.93 1ab2A20 ILE 60 HB 0.03 -0.02 0.16 -0.04 1.89 2.03 1ab2A20 ILE 60 HG12 0.02 -0.04 -0.08 -0.04 1.49 1.34 1ab2A20 ILE 60 HG13 0.01 -0.08 0.00 -0.04 1.21 1.11 1ab2A20 ILE 60 HG23 0.05 -0.01 -0.06 -0.04 0.93 0.87 1ab2A20 ILE 60 HD13 -0.00 -0.06 -0.20 -0.04 0.88 0.58 1ab2A20 ASN 61 H -0.06 0.13 0.12 -0.55 8.53 8.18 1ab2A20 ASN 61 HA 0.00 0.20 0.96 -0.75 4.76 5.17 1ab2A20 ASN 61 HB2 -0.27 0.07 -0.05 -0.04 2.88 2.58 1ab2A20 ASN 61 HB3 -0.03 0.00 0.08 -0.04 2.79 2.81 1ab2A20 ASN 61 HD21 -0.43 0.14 0.03 -0.04 7.03 6.73 1ab2A20 ASN 61 HD22 -0.14 0.03 0.03 -0.04 7.74 7.62 1ab2A20 THR 62 H 0.10 0.16 0.18 -0.55 8.28 8.17 1ab2A20 THR 62 HA 0.21 0.39 1.07 -0.75 4.39 5.31 1ab2A20 THR 62 HB 0.08 -0.05 -0.02 -0.04 4.32 4.30 1ab2A20 THR 62 HG23 0.08 -0.00 -0.29 -0.04 1.22 0.96 1ab2A20 ALA 63 H 0.12 0.47 0.18 -0.55 8.40 8.63 1ab2A20 ALA 63 HA -0.07 0.20 0.55 -0.75 4.34 4.27 1ab2A20 ALA 63 HB3 -0.18 0.03 0.13 -0.04 1.41 1.35 1ab2A20 SER 64 H 0.08 0.40 -0.79 -0.55 8.46 7.59 1ab2A20 SER 64 HA 0.03 0.02 0.19 -0.75 4.49 3.98 1ab2A20 SER 64 HB2 0.02 0.00 -0.05 -0.04 3.95 3.89 1ab2A20 SER 64 HB3 -0.00 0.12 -0.04 -0.04 3.93 3.96 1ab2A20 ASP 65 H 0.03 -0.22 -0.62 -0.55 8.40 7.04 1ab2A20 ASP 65 HA 0.01 0.25 0.84 -0.75 4.63 4.97 1ab2A20 ASP 65 HB2 0.01 -0.04 -0.05 -0.04 2.71 2.58 1ab2A20 ASP 65 HB3 -0.01 0.11 0.01 -0.04 2.70 2.77 1ab2A20 GLY 66 H 0.04 -0.07 0.10 -0.55 8.43 7.95 1ab2A20 GLY 66 HA2 0.05 0.07 0.29 -0.51 4.01 3.90 1ab2A20 GLY 66 HA3 0.04 0.16 0.45 -0.51 4.01 4.15 1ab2A20 LYS 67 H 0.04 -0.03 0.16 -0.55 8.42 8.04 1ab2A20 LYS 67 HA 0.09 0.13 0.71 -0.75 4.32 4.49 1ab2A20 LYS 67 HB2 0.04 -0.07 -0.00 -0.04 1.87 1.80 1ab2A20 LYS 67 HB3 0.06 0.14 -0.02 -0.04 1.79 1.93 1ab2A20 LYS 67 HG2 0.03 -0.01 0.01 -0.04 1.46 1.46 1ab2A20 LYS 67 HG3 0.01 -0.08 0.08 -0.04 1.46 1.44 1ab2A20 LYS 67 HD2 0.01 0.01 -0.12 -0.04 1.69 1.56 1ab2A20 LYS 67 HD3 0.01 0.02 -0.05 -0.04 1.68 1.61 1ab2A20 LYS 67 HE2 -0.03 -0.04 -0.02 -0.04 2.99 2.86 1ab2A20 LYS 67 HE3 -0.04 0.03 -0.07 -0.04 2.99 2.87 1ab2A20 LEU 68 H 0.16 0.34 0.18 -0.55 8.37 8.50 1ab2A20 LEU 68 HA 0.19 0.27 1.00 -0.75 4.35 5.05 1ab2A20 LEU 68 HB2 0.18 -0.11 -0.11 -0.04 1.64 1.56 1ab2A20 LEU 68 HB3 0.14 -0.04 -0.07 -0.04 1.64 1.63 1ab2A20 LEU 68 HG 0.11 0.16 -0.17 -0.04 1.64 1.70 1ab2A20 LEU 68 HD13 0.11 0.01 -0.06 -0.04 0.93 0.94 1ab2A20 LEU 68 HD23 0.08 0.04 -0.23 -0.04 0.89 0.73 1ab2A20 TYR 69 H 0.28 0.51 0.15 -0.55 8.29 8.68 1ab2A20 TYR 69 HA 0.11 0.15 1.11 -0.75 4.56 5.18 1ab2A20 TYR 69 HB2 -0.04 0.20 -0.08 -0.04 3.06 3.10 1ab2A20 TYR 69 HB3 -0.00 -0.09 -0.17 -0.04 2.98 2.67 1ab2A20 TYR 69 HD2 0.02 0.03 -0.56 -0.04 7.15 6.59 1ab2A20 TYR 69 HE2 0.02 0.06 -0.27 -0.04 6.85 6.61 1ab2A20 VAL 70 H 0.28 0.20 0.11 -0.55 8.24 8.28 1ab2A20 VAL 70 HA -0.13 0.06 0.49 -0.75 4.13 3.80 1ab2A20 VAL 70 HB 0.16 0.02 -0.00 -0.04 2.12 2.26 1ab2A20 VAL 70 HG13 -0.08 -0.02 -0.01 -0.04 0.97 0.82 1ab2A20 VAL 70 HG23 0.28 -0.01 -0.03 -0.04 0.95 1.16 1ab2A20 SER 71 H 0.14 0.37 -0.23 -0.55 8.46 8.19 1ab2A20 SER 71 HA 0.06 0.20 0.76 -0.75 4.49 4.75 1ab2A20 SER 71 HB2 0.16 0.17 -0.24 -0.04 3.95 4.00 1ab2A20 SER 71 HB3 0.15 -0.24 0.03 -0.04 3.93 3.83 1ab2A20 SER 72 H 0.18 0.24 0.09 -0.55 8.46 8.42 1ab2A20 SER 72 HA 0.23 0.08 0.25 -0.75 4.49 4.30 1ab2A20 SER 72 HB2 0.13 0.00 0.12 -0.04 3.95 4.15 1ab2A20 SER 72 HB3 0.05 0.04 -0.04 -0.04 3.93 3.94 1ab2A20 GLU 73 H 0.09 -0.04 -0.74 -0.55 8.60 7.36 1ab2A20 GLU 73 HA -0.00 0.20 0.77 -0.75 4.29 4.50 1ab2A20 GLU 73 HB2 0.03 0.03 -0.01 -0.04 2.09 2.09 1ab2A20 GLU 73 HB3 0.02 0.01 0.02 -0.04 1.99 2.00 1ab2A20 GLU 73 HG2 0.06 -0.10 -0.04 -0.04 2.34 2.23 1ab2A20 GLU 73 HG3 0.08 0.02 -0.04 -0.04 2.34 2.36 1ab2A20 SER 74 H 0.06 0.47 -0.23 -0.55 8.46 8.22 1ab2A20 SER 74 HA -0.29 0.19 0.92 -0.75 4.49 4.55 1ab2A20 SER 74 HB2 0.20 -0.13 0.10 -0.04 3.95 4.08 1ab2A20 SER 74 HB3 -0.20 0.04 0.04 -0.04 3.93 3.77 1ab2A20 ARG 75 H -0.43 0.24 0.07 -0.55 8.46 7.78 1ab2A20 ARG 75 HA -0.06 0.10 1.10 -0.75 4.34 4.73 1ab2A20 ARG 75 HB2 -0.12 -0.01 -0.15 -0.04 1.90 1.58 1ab2A20 ARG 75 HB3 -0.02 -0.02 -0.08 -0.04 1.80 1.64 1ab2A20 ARG 75 HG2 -0.09 -0.01 -0.39 -0.04 1.67 1.14 1ab2A20 ARG 75 HG3 -0.16 0.01 -0.05 -0.04 1.67 1.42 1ab2A20 ARG 75 HD2 -0.15 -0.05 -0.08 -0.04 3.22 2.90 1ab2A20 ARG 75 HD3 -0.20 0.02 -0.11 -0.04 3.22 2.89 1ab2A20 PHE 76 H 0.12 0.79 0.20 -0.55 8.34 8.89 1ab2A20 PHE 76 HA 0.02 0.17 0.82 -0.75 4.62 4.87 1ab2A20 PHE 76 HB2 0.05 0.14 -0.00 -0.04 3.15 3.30 1ab2A20 PHE 76 HB3 0.03 -0.21 0.06 -0.04 3.06 2.91 1ab2A20 PHE 76 HD2 0.02 -0.04 -0.07 -0.04 7.28 7.15 1ab2A20 PHE 76 HE2 -0.19 -0.04 -0.03 -0.04 7.38 7.08 1ab2A20 PHE 76 HZ -0.29 -0.02 0.00 -0.04 7.32 6.97 1ab2A20 ASN 77 H 0.21 0.01 0.22 -0.55 8.53 8.43 1ab2A20 ASN 77 HA 0.11 0.13 1.08 -0.75 4.76 5.33 1ab2A20 ASN 77 HB2 0.09 -0.04 0.13 -0.04 2.88 3.01 1ab2A20 ASN 77 HB3 0.07 0.05 -0.03 -0.04 2.79 2.84 1ab2A20 ASN 77 HD21 0.06 -0.01 -0.05 -0.04 7.03 6.98 1ab2A20 ASN 77 HD22 0.03 0.05 -0.07 -0.04 7.74 7.70 1ab2A20 THR 78 H 0.12 -0.05 0.21 -0.55 8.28 8.01 1ab2A20 THR 78 HA 0.09 0.37 0.95 -0.75 4.39 5.05 1ab2A20 THR 78 HB 0.05 0.07 -0.00 -0.04 4.32 4.40 1ab2A20 THR 78 HG23 0.01 -0.05 -0.03 -0.04 1.22 1.11 1ab2A20 LEU 79 H 0.18 0.29 0.13 -0.55 8.37 8.43 1ab2A20 LEU 79 HA 0.05 0.13 0.37 -0.75 4.35 4.15 1ab2A20 LEU 79 HB2 0.34 0.13 0.13 -0.04 1.64 2.20 1ab2A20 LEU 79 HB3 0.63 -0.03 0.09 -0.04 1.64 2.29 1ab2A20 LEU 79 HG -0.03 0.10 0.00 -0.04 1.64 1.67 1ab2A20 LEU 79 HD13 -0.48 -0.01 -0.19 -0.04 0.93 0.21 1ab2A20 LEU 79 HD23 -0.04 0.01 -0.01 -0.04 0.89 0.81 1ab2A20 ALA 80 H 0.11 0.14 -0.11 -0.55 8.40 7.99 1ab2A20 ALA 80 HA 0.16 0.09 0.33 -0.75 4.34 4.17 1ab2A20 ALA 80 HB3 -0.29 0.02 0.07 -0.04 1.41 1.17 1ab2A20 GLU 81 H -0.07 0.09 -0.10 -0.55 8.60 7.97 1ab2A20 GLU 81 HA -0.06 0.06 0.30 -0.75 4.29 3.84 1ab2A20 GLU 81 HB2 0.03 -0.13 0.14 -0.04 2.09 2.09 1ab2A20 GLU 81 HB3 0.14 0.08 0.01 -0.04 1.99 2.17 1ab2A20 GLU 81 HG2 0.05 -0.02 0.07 -0.04 2.34 2.40 1ab2A20 GLU 81 HG3 0.12 0.02 0.07 -0.04 2.34 2.51 1ab2A20 LEU 82 H -0.29 0.17 -0.97 -0.55 8.37 6.73 1ab2A20 LEU 82 HA -1.95 0.04 0.47 -0.75 4.35 2.16 1ab2A20 LEU 82 HB2 -0.09 0.06 0.06 -0.04 1.64 1.63 1ab2A20 LEU 82 HB3 -0.14 0.10 0.21 -0.04 1.64 1.77 1ab2A20 LEU 82 HG 0.22 -0.04 -0.00 -0.04 1.64 1.78 1ab2A20 LEU 82 HD13 0.30 -0.02 -0.16 -0.04 0.93 1.01 1ab2A20 LEU 82 HD23 0.11 -0.01 -0.12 -0.04 0.89 0.84 1ab2A20 VAL 83 H -0.29 0.77 0.26 -0.55 8.24 8.43 1ab2A20 VAL 83 HA -0.21 0.03 0.37 -0.75 4.13 3.56 1ab2A20 VAL 83 HB -0.67 0.01 0.07 -0.04 2.12 1.50 1ab2A20 VAL 83 HG13 -0.46 -0.01 -0.27 -0.04 0.97 0.18 1ab2A20 VAL 83 HG23 -0.85 -0.01 -0.06 -0.04 0.95 -0.01 1ab2A20 HIS 84 H -0.04 1.10 -0.01 -0.55 8.41 8.91 1ab2A20 HIS 84 HA -0.01 0.03 0.24 -0.75 4.63 4.14 1ab2A20 HIS 84 HB2 -0.05 -0.00 -0.15 -0.04 3.26 3.01 1ab2A20 HIS 84 HB3 -0.01 0.05 -0.08 -0.04 3.20 3.11 1ab2A20 HIS 84 HD2 0.07 0.00 -0.06 -0.04 6.97 6.93 1ab2A20 HIS 84 HE1 0.14 0.02 -0.06 -0.04 7.75 7.81 1ab2A20 HIS 85 H -0.15 0.43 -0.29 -0.55 8.41 7.85 1ab2A20 HIS 85 HA -0.02 0.05 0.51 -0.75 4.63 4.41 1ab2A20 HIS 85 HB2 0.12 -0.03 0.12 -0.04 3.26 3.42 1ab2A20 HIS 85 HB3 -0.27 0.16 0.17 -0.04 3.20 3.22 1ab2A20 HIS 85 HD2 -0.09 -0.05 -0.05 -0.04 6.97 6.74 1ab2A20 HIS 85 HE1 0.07 -0.02 0.03 -0.04 7.75 7.79 1ab2A20 HIS 86 H -0.25 0.50 -0.22 -0.55 8.41 7.90 1ab2A20 HIS 86 HA -0.21 0.06 0.18 -0.75 4.63 3.90 1ab2A20 HIS 86 HB2 -0.18 0.02 0.13 -0.04 3.26 3.20 1ab2A20 HIS 86 HB3 -0.11 -0.04 0.17 -0.04 3.20 3.18 1ab2A20 HIS 86 HD2 -0.03 -0.08 -0.12 -0.04 6.97 6.70 1ab2A20 HIS 86 HE1 0.29 0.03 -0.19 -0.04 7.75 7.83 1ab2A20 SER 87 H -0.10 0.12 -1.23 -0.55 8.46 6.70 1ab2A20 SER 87 HA -0.12 0.04 0.65 -0.75 4.49 4.31 1ab2A20 SER 87 HB2 -0.07 -0.01 -0.11 -0.04 3.95 3.72 1ab2A20 SER 87 HB3 -0.07 0.19 0.06 -0.04 3.93 4.07 1ab2A20 THR 88 H -0.10 0.14 -0.01 -0.55 8.28 7.76 1ab2A20 THR 88 HA -0.03 0.22 0.89 -0.75 4.39 4.71 1ab2A20 THR 88 HB -0.02 -0.03 0.06 -0.04 4.32 4.28 1ab2A20 THR 88 HG23 -0.04 0.05 -0.17 -0.04 1.22 1.02 1ab2A20 VAL 89 H -0.20 0.53 0.16 -0.55 8.24 8.18 1ab2A20 VAL 89 HA -0.06 0.18 0.78 -0.75 4.13 4.29 1ab2A20 VAL 89 HB -0.26 0.01 0.17 -0.04 2.12 2.00 1ab2A20 VAL 89 HG13 0.06 -0.01 -0.06 -0.04 0.97 0.91 1ab2A20 VAL 89 HG23 0.02 0.00 -0.22 -0.04 0.95 0.71 1ab2A20 ALA 90 H -0.02 0.24 -0.22 -0.55 8.40 7.85 1ab2A20 ALA 90 HA 0.17 -0.08 0.48 -0.75 4.34 4.15 1ab2A20 ALA 90 HB3 -0.00 0.21 -0.05 -0.04 1.41 1.53 1ab2A20 ASP 91 H 0.29 0.48 0.24 -0.55 8.40 8.87 1ab2A20 ASP 91 HA 0.10 0.14 0.37 -0.75 4.63 4.49 1ab2A20 ASP 91 HB2 0.54 0.05 0.06 -0.04 2.71 3.32 1ab2A20 ASP 91 HB3 0.26 -0.11 0.07 -0.04 2.70 2.88 1ab2A20 GLY 92 H -0.16 0.02 -0.89 -0.55 8.43 6.86 1ab2A20 GLY 92 HA2 -0.04 0.22 0.66 -0.51 4.01 4.35 1ab2A20 GLY 92 HA3 -0.21 -0.15 0.16 -0.51 4.01 3.30 1ab2A20 LEU 93 H -0.60 -0.01 0.04 -0.55 8.37 7.26 1ab2A20 LEU 93 HA -0.14 0.02 0.41 -0.75 4.35 3.88 1ab2A20 LEU 93 HB2 -0.11 0.21 -0.01 -0.04 1.64 1.68 1ab2A20 LEU 93 HB3 -0.03 -0.08 0.03 -0.04 1.64 1.51 1ab2A20 LEU 93 HG -0.10 -0.03 -0.03 -0.04 1.64 1.43 1ab2A20 LEU 93 HD13 -0.09 -0.00 -0.09 -0.04 0.93 0.70 1ab2A20 LEU 93 HD23 -0.54 -0.00 0.02 -0.04 0.89 0.32 1ab2A20 ILE 94 H -0.11 -0.01 0.11 -0.55 8.25 7.69 1ab2A20 ILE 94 HA -0.09 0.10 0.33 -0.75 4.18 3.77 1ab2A20 ILE 94 HB 0.19 -0.06 0.11 -0.04 1.89 2.09 1ab2A20 ILE 94 HG12 0.04 -0.05 0.13 -0.04 1.49 1.57 1ab2A20 ILE 94 HG13 0.08 -0.01 0.03 -0.04 1.21 1.26 1ab2A20 ILE 94 HG23 -0.46 0.01 0.02 -0.04 0.93 0.47 1ab2A20 ILE 94 HD13 -0.40 0.02 0.05 -0.04 0.88 0.51 1ab2A20 THR 95 H 0.31 -0.07 -0.03 -0.55 8.28 7.94 1ab2A20 THR 95 HA 0.12 0.19 0.53 -0.75 4.39 4.49 1ab2A20 THR 95 HB -0.28 0.00 0.04 -0.04 4.32 4.04 1ab2A20 THR 95 HG23 -0.38 -0.04 -0.22 -0.04 1.22 0.54 1ab2A20 THR 96 H 0.22 0.19 0.02 -0.55 8.28 8.17 1ab2A20 THR 96 HA 0.02 0.27 0.97 -0.75 4.39 4.90 1ab2A20 THR 96 HB -0.03 -0.07 -0.40 -0.04 4.32 3.77 1ab2A20 THR 96 HG23 0.02 -0.09 -0.42 -0.04 1.22 0.69 1ab2A20 LEU 97 H -0.55 0.14 0.00 -0.55 8.37 7.41 1ab2A20 LEU 97 HA -2.89 -0.12 0.19 -0.75 4.35 0.78 1ab2A20 LEU 97 HB2 -0.40 0.06 -0.15 -0.04 1.64 1.11 1ab2A20 LEU 97 HB3 -0.65 -0.04 -0.10 -0.04 1.64 0.80 1ab2A20 LEU 97 HG -0.76 -0.09 -0.11 -0.04 1.64 0.65 1ab2A20 LEU 97 HD13 -0.73 -0.02 -0.08 -0.04 0.93 0.06 1ab2A20 LEU 97 HD23 -0.29 0.02 -0.17 -0.04 0.89 0.41 1ab2A20 HIS 98 H -0.05 -0.18 0.13 -0.55 8.41 7.77 1ab2A20 HIS 98 HA -0.06 0.22 0.86 -0.75 4.63 4.90 1ab2A20 HIS 98 HB2 0.27 0.17 -0.11 -0.04 3.26 3.55 1ab2A20 HIS 98 HB3 0.41 0.18 0.10 -0.04 3.20 3.84 1ab2A20 HIS 98 HD2 -0.08 0.09 0.14 -0.04 6.97 7.08 1ab2A20 HIS 98 HE1 -0.12 -0.05 0.02 -0.04 7.75 7.55 1ab2A20 TYR 99 H 0.43 -0.05 0.19 -0.55 8.29 8.31 1ab2A20 TYR 99 HA -0.02 0.29 0.98 -0.75 4.56 5.05 1ab2A20 TYR 99 HB2 0.18 -0.08 0.28 -0.04 3.06 3.40 1ab2A20 TYR 99 HB3 0.07 0.05 0.06 -0.04 2.98 3.12 1ab2A20 TYR 99 HD2 0.10 0.08 0.03 -0.04 7.15 7.31 1ab2A20 TYR 99 HE2 0.11 -0.07 -0.01 -0.04 6.85 6.84 1ab2A20 PRO 100 HA 0.38 -0.01 0.43 -0.51 4.44 4.73 1ab2A20 PRO 100 HB2 0.18 0.03 0.04 -0.04 2.28 2.49 1ab2A20 PRO 100 HB3 0.47 -0.10 -0.09 -0.04 2.02 2.26 1ab2A20 PRO 100 HG2 0.08 0.04 0.08 -0.04 2.03 2.18 1ab2A20 PRO 100 HG3 0.10 0.02 -0.01 -0.04 2.03 2.10 1ab2A20 PRO 100 HD2 0.06 0.11 0.14 -0.04 3.68 3.96 1ab2A20 PRO 100 HD3 -0.02 0.29 -0.02 -0.04 3.65 3.86 1ab2A20 ALA 101 H 0.24 0.30 0.32 -0.55 8.40 8.72 1ab2A20 ALA 101 HA 0.09 0.03 0.35 -0.75 4.34 4.06 1ab2A20 ALA 101 HB3 0.05 -0.01 0.11 -0.04 1.41 1.52 1ab2A20 PRO 102 HA 0.02 -0.00 0.50 -0.51 4.44 4.45 1ab2A20 PRO 102 HB2 0.00 -0.08 0.06 -0.04 2.28 2.23 1ab2A20 PRO 102 HB3 0.01 0.01 0.14 -0.04 2.02 2.14 1ab2A20 PRO 102 HG2 0.01 -0.04 0.15 -0.04 2.03 2.12 1ab2A20 PRO 102 HG3 0.03 0.02 0.14 -0.04 2.03 2.17 1ab2A20 PRO 102 HD2 0.03 0.00 0.20 -0.04 3.68 3.88 1ab2A20 PRO 102 HD3 0.07 0.24 0.25 -0.04 3.65 4.17 1ab2A20 LYS 103 H 0.02 0.19 -0.03 -0.55 8.42 8.05 1ab2A20 LYS 103 HA -0.02 0.16 0.57 -0.75 4.32 4.27 1ab2A20 LYS 103 HB2 0.09 0.08 0.14 -0.04 1.87 2.14 1ab2A20 LYS 103 HB3 0.06 -0.05 -0.03 -0.04 1.79 1.72 1ab2A20 LYS 103 HG2 0.12 0.01 -0.29 -0.04 1.46 1.26 1ab2A20 LYS 103 HG3 0.33 -0.14 -0.68 -0.04 1.46 0.92 1ab2A20 LYS 103 HD2 -0.10 -0.06 -0.98 -0.04 1.69 0.51 1ab2A20 LYS 103 HD3 -0.43 -0.01 -0.31 -0.04 1.68 0.89 1ab2A20 LYS 103 HE2 -0.75 -0.10 -0.17 -0.04 2.99 1.93 1ab2A20 LYS 103 HE3 -0.14 0.03 -0.18 -0.04 2.99 2.67 1ab2A20 ARG 104 H -0.00 0.38 -0.37 -0.55 8.46 7.91 1ab2A20 ARG 104 HA 0.00 0.05 0.45 -0.75 4.34 4.09 1ab2A20 ARG 104 HB2 -0.00 0.02 0.03 -0.04 1.90 1.91 1ab2A20 ARG 104 HB3 0.00 -0.02 0.01 -0.04 1.80 1.76 1ab2A20 ARG 104 HG2 0.00 0.06 0.03 -0.04 1.67 1.72 1ab2A20 ARG 104 HG3 -0.00 -0.03 -0.01 -0.04 1.67 1.59 1ab2A20 ARG 104 HD2 0.00 -0.02 -0.09 -0.04 3.22 3.08 1ab2A20 ARG 104 HD3 0.00 0.00 -0.04 -0.04 3.22 3.15 1ab2A20 GLY 105 H 0.01 0.20 0.20 -0.55 8.43 8.29 1ab2A20 GLY 105 HA2 0.01 0.16 0.81 -0.51 4.01 4.49 1ab2A20 GLY 105 HA3 0.01 0.06 0.20 -0.51 4.01 3.77 1ab2A20 ILE 106 H 0.00 0.10 0.11 -0.55 8.25 7.91 1ab2A20 ILE 106 HA 0.05 0.17 0.60 -0.75 4.18 4.24 1ab2A20 ILE 106 HB 0.04 0.04 0.10 -0.04 1.89 2.03 1ab2A20 ILE 106 HG12 0.22 -0.01 -0.11 -0.04 1.49 1.54 1ab2A20 ILE 106 HG13 0.07 0.04 0.05 -0.04 1.21 1.34 1ab2A20 ILE 106 HG23 0.01 -0.01 0.11 -0.04 0.93 1.00 1ab2A20 ILE 106 HD13 0.08 0.00 0.00 -0.04 0.88 0.92 1ab2A20 HIS 107 H -0.06 0.01 0.02 -0.55 8.41 7.84 1ab2A20 HIS 107 HA 0.00 0.13 0.29 -0.75 4.63 4.30 1ab2A20 HIS 107 HB2 0.00 -0.00 0.06 -0.04 3.26 3.28 1ab2A20 HIS 107 HB3 0.00 0.26 -0.18 -0.04 3.20 3.24 1ab2A20 HIS 107 HD2 0.00 -0.00 -0.12 -0.04 6.97 6.81 1ab2A20 HIS 107 HE1 0.00 0.01 -0.03 -0.04 7.75 7.68 1ab2A20 ARG 108 H -0.91 0.03 0.10 -0.55 8.46 7.13 1ab2A20 ARG 108 HA -0.39 -0.03 0.34 -0.75 4.34 3.51 1ab2A20 ARG 108 HB2 -0.30 -0.12 0.18 -0.04 1.90 1.62 1ab2A20 ARG 108 HB3 -0.15 0.16 0.04 -0.04 1.80 1.81 1ab2A20 ARG 108 HG2 -0.11 0.04 0.02 -0.04 1.67 1.58 1ab2A20 ARG 108 HG3 -0.22 -0.01 0.07 -0.04 1.67 1.46 1ab2A20 ARG 108 HD2 -0.39 -0.04 0.05 -0.04 3.22 2.80 1ab2A20 ARG 108 HD3 -0.14 -0.01 0.05 -0.04 3.22 3.08 1ab2A20 ASP 109 H -0.05 -0.02 0.14 -0.55 8.40 7.92 1ab2A20 ASP 109 HA -0.01 0.19 0.31 -0.75 4.63 4.36 1ab2A20 ASP 109 HB2 0.01 0.02 0.12 -0.04 2.71 2.81 1ab2A20 ASP 109 HB3 0.00 -0.04 0.09 -0.04 2.70 2.71