============================================================================= 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 -2.780 13.570 -5.556 -99.200 -91.000 TRP 11 1.040 -5.623 12.108 -9.344 -99.200 -91.000 TRP6 11 1.020 -3.659 10.889 -8.932 -99.200 -91.000 TYR 12 0.840 -2.161 5.955 -6.694 -99.200 -91.000 HIS 13 0.900 -9.250 3.059 -7.660 -99.200 -91.000 TYR 23 0.840 -18.059 -2.295 -11.610 -99.200 -91.000 PHE 33 1.000 -9.276 13.859 -17.588 -99.200 -91.000 TYR 51 0.840 -12.666 13.084 -24.311 -99.200 -91.000 TYR 56 0.840 -10.687 8.623 -25.500 -99.200 -91.000 HIS 57 0.900 -9.178 2.368 -20.097 -99.200 -91.000 TYR 58 0.840 -2.824 7.379 -25.513 -99.200 -91.000 TYR 69 0.840 9.823 10.366 -21.288 -99.200 -91.000 PHE 76 1.000 5.354 15.560 -14.403 -99.200 -91.000 HIS 84 0.900 -0.607 18.265 -7.979 -99.200 -91.000 HIS 85 0.900 3.497 20.049 -16.717 -99.200 -91.000 HIS 86 0.900 1.349 15.635 -18.325 -99.200 -91.000 HIS 98 0.900 -11.417 17.611 -17.726 -99.200 -91.000 TYR 99 0.840 -15.973 17.304 -12.379 -99.200 -91.000 HIS 107 0.900 -27.203 0.057 -3.271 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ab2A4 GLY 1 HA2 0.00 -0.05 0.20 -0.51 4.01 3.65 1ab2A4 GLY 1 HA3 -0.00 -0.03 0.18 -0.51 4.01 3.65 1ab2A4 SER 2 H 0.00 0.10 0.11 -0.55 8.46 8.13 1ab2A4 SER 2 HA 0.01 0.14 0.76 -0.75 4.49 4.63 1ab2A4 SER 2 HB2 0.01 0.00 -0.00 -0.04 3.95 3.92 1ab2A4 SER 2 HB3 0.01 0.01 0.04 -0.04 3.93 3.95 1ab2A4 GLY 3 H 0.01 0.16 -0.01 -0.55 8.43 8.04 1ab2A4 GLY 3 HA2 0.02 0.01 0.34 -0.51 4.01 3.87 1ab2A4 GLY 3 HA3 0.02 0.11 0.54 -0.51 4.01 4.16 1ab2A4 ASN 4 H 0.02 0.28 0.09 -0.55 8.53 8.37 1ab2A4 ASN 4 HA 0.04 0.19 0.93 -0.75 4.76 5.17 1ab2A4 ASN 4 HB2 0.05 -0.02 -0.11 -0.04 2.88 2.75 1ab2A4 ASN 4 HB3 0.04 0.01 -0.06 -0.04 2.79 2.73 1ab2A4 ASN 4 HD21 0.20 -0.06 -0.07 -0.04 7.03 7.06 1ab2A4 ASN 4 HD22 0.10 0.05 -0.02 -0.04 7.74 7.84 1ab2A4 SER 5 H 0.03 0.28 0.17 -0.55 8.46 8.40 1ab2A4 SER 5 HA -0.01 0.21 0.98 -0.75 4.49 4.91 1ab2A4 SER 5 HB2 -0.01 -0.06 0.12 -0.04 3.95 3.96 1ab2A4 SER 5 HB3 0.00 0.05 -0.08 -0.04 3.93 3.86 1ab2A4 LEU 6 H -0.04 0.13 0.15 -0.55 8.37 8.06 1ab2A4 LEU 6 HA -0.12 -0.01 0.30 -0.75 4.35 3.77 1ab2A4 LEU 6 HB2 -0.20 -0.07 0.15 -0.04 1.64 1.48 1ab2A4 LEU 6 HB3 -0.06 -0.03 0.03 -0.04 1.64 1.53 1ab2A4 LEU 6 HG -0.02 0.61 0.07 -0.04 1.64 2.26 1ab2A4 LEU 6 HD13 0.05 -0.07 -0.03 -0.04 0.93 0.84 1ab2A4 LEU 6 HD23 0.01 -0.03 -0.15 -0.04 0.89 0.69 1ab2A4 GLU 7 H -0.06 -0.01 -0.47 -0.55 8.60 7.51 1ab2A4 GLU 7 HA -0.02 0.29 0.56 -0.75 4.29 4.37 1ab2A4 GLU 7 HB2 -0.02 -0.10 -0.05 -0.04 2.09 1.88 1ab2A4 GLU 7 HB3 -0.04 0.01 0.19 -0.04 1.99 2.11 1ab2A4 GLU 7 HG2 0.07 0.13 0.12 -0.04 2.34 2.62 1ab2A4 GLU 7 HG3 0.04 -0.11 -0.04 -0.04 2.34 2.19 1ab2A4 LYS 8 H -0.37 0.49 0.01 -0.55 8.42 8.00 1ab2A4 LYS 8 HA -0.19 0.00 0.30 -0.75 4.32 3.68 1ab2A4 LYS 8 HB2 -0.74 0.10 0.10 -0.04 1.87 1.28 1ab2A4 LYS 8 HB3 -0.46 -0.21 0.23 -0.04 1.79 1.31 1ab2A4 LYS 8 HG2 -0.08 0.08 -0.00 -0.04 1.46 1.42 1ab2A4 LYS 8 HG3 -0.21 0.02 0.03 -0.04 1.46 1.25 1ab2A4 LYS 8 HD2 -0.17 -0.01 0.07 -0.04 1.69 1.54 1ab2A4 LYS 8 HD3 -0.76 -0.01 0.04 -0.04 1.68 0.91 1ab2A4 LYS 8 HE2 -0.06 -0.31 0.07 -0.04 2.99 2.66 1ab2A4 LYS 8 HE3 -0.08 0.10 0.03 -0.04 2.99 2.99 1ab2A4 HIS 9 H -0.56 -0.06 0.11 -0.55 8.41 7.36 1ab2A4 HIS 9 HA -0.46 0.19 0.44 -0.75 4.63 4.04 1ab2A4 HIS 9 HB2 -3.31 -0.05 0.06 -0.04 3.26 -0.08 1ab2A4 HIS 9 HB3 -1.60 -0.03 0.14 -0.04 3.20 1.65 1ab2A4 HIS 9 HD2 0.65 0.06 -0.04 -0.04 6.97 7.59 1ab2A4 HIS 9 HE1 -0.13 0.03 -0.03 -0.04 7.75 7.58 1ab2A4 SER 10 H -0.40 0.14 0.12 -0.55 8.46 7.77 1ab2A4 SER 10 HA -0.09 0.22 0.47 -0.75 4.49 4.34 1ab2A4 SER 10 HB2 0.02 0.17 0.17 -0.04 3.95 4.26 1ab2A4 SER 10 HB3 -0.06 0.02 0.11 -0.04 3.93 3.96 1ab2A4 TRP 11 H -0.70 -0.16 -0.68 -0.55 7.97 5.89 1ab2A4 TRP 11 HA 0.11 0.45 0.64 -0.75 4.62 5.07 1ab2A4 TRP 11 HB2 0.09 -0.10 -0.05 -0.04 3.23 3.13 1ab2A4 TRP 11 HB3 0.10 0.03 -0.14 -0.04 3.23 3.18 1ab2A4 TRP 11 HD1 0.08 0.08 -0.16 -0.04 7.22 7.18 1ab2A4 TRP 11 HE1 0.29 0.05 -0.11 -0.04 10.20 10.40 1ab2A4 TRP 11 HE3 0.03 0.09 -0.89 -0.04 7.59 6.78 1ab2A4 TRP 11 HZ2 -0.36 -0.04 -0.04 -0.04 7.44 6.96 1ab2A4 TRP 11 HZ3 -0.10 0.02 -0.12 -0.04 7.13 6.90 1ab2A4 TRP 11 HH2 -0.17 -0.20 -0.10 -0.04 7.19 6.69 1ab2A4 TYR 12 H -0.09 0.35 -0.43 -0.55 8.29 7.56 1ab2A4 TYR 12 HA 0.35 0.17 0.92 -0.75 4.56 5.25 1ab2A4 TYR 12 HB2 -0.72 -0.18 -0.06 -0.04 3.06 2.05 1ab2A4 TYR 12 HB3 -0.29 -0.01 0.15 -0.04 2.98 2.79 1ab2A4 TYR 12 HD2 0.11 -0.03 -0.16 -0.04 7.15 7.03 1ab2A4 TYR 12 HE2 0.07 -0.05 -0.08 -0.04 6.85 6.75 1ab2A4 HIS 13 H 0.38 0.10 0.07 -0.55 8.41 8.42 1ab2A4 HIS 13 HA 0.10 0.21 0.93 -0.75 4.63 5.12 1ab2A4 HIS 13 HB2 0.08 -0.01 -0.02 -0.04 3.26 3.27 1ab2A4 HIS 13 HB3 0.09 0.03 -0.14 -0.04 3.20 3.14 1ab2A4 HIS 13 HD2 0.17 -0.02 -0.09 -0.04 6.97 6.99 1ab2A4 HIS 13 HE1 0.09 -0.07 -0.07 -0.04 7.75 7.65 1ab2A4 GLY 14 H -0.89 0.22 0.21 -0.55 8.43 7.41 1ab2A4 GLY 14 HA2 0.05 0.13 0.50 -0.51 4.01 4.18 1ab2A4 GLY 14 HA3 -0.07 0.06 0.28 -0.51 4.01 3.77 1ab2A4 PRO 15 HA -0.05 -0.00 0.64 -0.51 4.44 4.52 1ab2A4 PRO 15 HB2 0.01 0.06 0.04 -0.04 2.28 2.34 1ab2A4 PRO 15 HB3 0.02 0.01 0.09 -0.04 2.02 2.10 1ab2A4 PRO 15 HG2 0.02 0.04 0.12 -0.04 2.03 2.17 1ab2A4 PRO 15 HG3 0.06 0.04 0.08 -0.04 2.03 2.16 1ab2A4 PRO 15 HD2 0.01 0.12 0.20 -0.04 3.68 3.98 1ab2A4 PRO 15 HD3 0.08 0.14 0.18 -0.04 3.65 4.01 1ab2A4 VAL 16 H -0.02 0.15 0.38 -0.55 8.24 8.19 1ab2A4 VAL 16 HA 0.00 0.15 0.67 -0.75 4.13 4.21 1ab2A4 VAL 16 HB 0.05 0.01 -0.04 -0.04 2.12 2.09 1ab2A4 VAL 16 HG13 0.03 0.01 0.11 -0.04 0.97 1.08 1ab2A4 VAL 16 HG23 -0.01 0.07 -0.41 -0.04 0.95 0.57 1ab2A4 SER 17 H 0.01 0.13 0.18 -0.55 8.46 8.23 1ab2A4 SER 17 HA 0.01 0.26 0.57 -0.75 4.49 4.57 1ab2A4 SER 17 HB2 -0.01 0.11 0.15 -0.04 3.95 4.16 1ab2A4 SER 17 HB3 -0.01 -0.07 0.12 -0.04 3.93 3.93 1ab2A4 ARG 18 H -0.01 0.23 0.15 -0.55 8.46 8.27 1ab2A4 ARG 18 HA 0.12 0.07 0.26 -0.75 4.34 4.04 1ab2A4 ARG 18 HB2 -0.46 0.04 0.02 -0.04 1.90 1.46 1ab2A4 ARG 18 HB3 -0.14 0.02 0.11 -0.04 1.80 1.75 1ab2A4 ARG 18 HG2 -0.12 -0.13 -0.13 -0.04 1.67 1.26 1ab2A4 ARG 18 HG3 -0.26 0.04 -0.39 -0.04 1.67 1.02 1ab2A4 ARG 18 HD2 -0.22 0.05 -0.05 -0.04 3.22 2.96 1ab2A4 ARG 18 HD3 -0.51 0.03 -0.03 -0.04 3.22 2.66 1ab2A4 ASN 19 H -0.02 0.00 -0.56 -0.55 8.53 7.41 1ab2A4 ASN 19 HA 0.01 0.09 0.27 -0.75 4.76 4.37 1ab2A4 ASN 19 HB2 -0.01 -0.09 0.04 -0.04 2.88 2.78 1ab2A4 ASN 19 HB3 -0.01 0.08 -0.06 -0.04 2.79 2.76 1ab2A4 ASN 19 HD21 -0.04 -0.12 0.01 -0.04 7.03 6.84 1ab2A4 ASN 19 HD22 -0.03 0.05 -0.00 -0.04 7.74 7.73 1ab2A4 ALA 20 H 0.04 0.25 -0.10 -0.55 8.40 8.05 1ab2A4 ALA 20 HA 0.10 0.08 0.45 -0.75 4.34 4.22 1ab2A4 ALA 20 HB3 0.07 0.02 0.04 -0.04 1.41 1.50 1ab2A4 ALA 21 H 0.13 0.24 -0.34 -0.55 8.40 7.88 1ab2A4 ALA 21 HA 0.17 0.04 0.22 -0.75 4.34 4.01 1ab2A4 ALA 21 HB3 0.22 0.00 -0.03 -0.04 1.41 1.57 1ab2A4 GLU 22 H 0.18 0.59 -0.27 -0.55 8.60 8.56 1ab2A4 GLU 22 HA 0.11 0.00 0.37 -0.75 4.29 4.01 1ab2A4 GLU 22 HB2 0.10 0.05 -0.06 -0.04 2.09 2.14 1ab2A4 GLU 22 HB3 0.11 -0.07 0.03 -0.04 1.99 2.02 1ab2A4 GLU 22 HG2 0.28 -0.10 -0.02 -0.04 2.34 2.46 1ab2A4 GLU 22 HG3 0.09 0.18 0.08 -0.04 2.34 2.65 1ab2A4 TYR 23 H 0.22 0.14 -0.29 -0.55 8.29 7.82 1ab2A4 TYR 23 HA 0.02 0.06 0.49 -0.75 4.56 4.39 1ab2A4 TYR 23 HB2 0.03 -0.01 0.13 -0.04 3.06 3.17 1ab2A4 TYR 23 HB3 0.04 -0.07 0.33 -0.04 2.98 3.24 1ab2A4 TYR 23 HD2 0.02 -0.01 -0.08 -0.04 7.15 7.04 1ab2A4 TYR 23 HE2 0.00 -0.02 -0.05 -0.04 6.85 6.74 1ab2A4 LEU 24 H 0.29 0.59 0.13 -0.55 8.37 8.84 1ab2A4 LEU 24 HA 0.09 0.02 0.28 -0.75 4.35 3.98 1ab2A4 LEU 24 HB2 -0.01 -0.01 -0.00 -0.04 1.64 1.58 1ab2A4 LEU 24 HB3 0.17 -0.12 0.02 -0.04 1.64 1.68 1ab2A4 LEU 24 HG 0.13 0.21 -0.05 -0.04 1.64 1.88 1ab2A4 LEU 24 HD13 -0.00 -0.02 -0.25 -0.04 0.93 0.61 1ab2A4 LEU 24 HD23 0.29 -0.08 -0.34 -0.04 0.89 0.72 1ab2A4 LEU 25 H 0.06 0.09 -1.11 -0.55 8.37 6.86 1ab2A4 LEU 25 HA 0.02 -0.15 0.26 -0.75 4.35 3.72 1ab2A4 LEU 25 HB2 0.04 0.16 0.06 -0.04 1.64 1.86 1ab2A4 LEU 25 HB3 0.01 0.33 -0.02 -0.04 1.64 1.92 1ab2A4 LEU 25 HG -0.00 -0.07 -0.25 -0.04 1.64 1.27 1ab2A4 LEU 25 HD13 0.02 -0.06 -0.03 -0.04 0.93 0.81 1ab2A4 LEU 25 HD23 0.00 -0.03 -0.11 -0.04 0.89 0.70 1ab2A4 SER 26 H 0.00 -0.02 0.14 -0.55 8.46 8.04 1ab2A4 SER 26 HA -0.03 0.12 0.36 -0.75 4.49 4.19 1ab2A4 SER 26 HB2 -0.01 -0.15 0.13 -0.04 3.95 3.87 1ab2A4 SER 26 HB3 -0.03 -0.05 0.07 -0.04 3.93 3.87 1ab2A4 SER 27 H -0.03 -0.12 -0.10 -0.55 8.46 7.67 1ab2A4 SER 27 HA -0.04 0.23 0.40 -0.75 4.49 4.33 1ab2A4 SER 27 HB2 -0.03 -0.04 0.00 -0.04 3.95 3.84 1ab2A4 SER 27 HB3 -0.05 0.27 0.12 -0.04 3.93 4.23 1ab2A4 GLY 28 H -0.03 0.14 -0.03 -0.55 8.43 7.96 1ab2A4 GLY 28 HA2 -0.02 0.11 0.59 -0.51 4.01 4.19 1ab2A4 GLY 28 HA3 -0.02 0.07 0.34 -0.51 4.01 3.90 1ab2A4 ILE 29 H -0.04 0.15 0.09 -0.55 8.25 7.91 1ab2A4 ILE 29 HA -0.11 0.28 0.92 -0.75 4.18 4.52 1ab2A4 ILE 29 HB -0.16 -0.13 -0.06 -0.04 1.89 1.50 1ab2A4 ILE 29 HG12 -0.06 -0.16 -0.15 -0.04 1.49 1.08 1ab2A4 ILE 29 HG13 -0.03 0.03 0.00 -0.04 1.21 1.17 1ab2A4 ILE 29 HG23 -0.35 0.04 0.05 -0.04 0.93 0.62 1ab2A4 ILE 29 HD13 -0.04 0.04 -0.02 -0.04 0.88 0.82 1ab2A4 ASN 30 H -0.20 0.19 0.12 -0.55 8.53 8.09 1ab2A4 ASN 30 HA -0.05 0.12 0.43 -0.75 4.76 4.51 1ab2A4 ASN 30 HB2 -0.09 -0.02 0.14 -0.04 2.88 2.87 1ab2A4 ASN 30 HB3 -0.01 0.06 0.03 -0.04 2.79 2.82 1ab2A4 ASN 30 HD21 -0.01 0.00 0.04 -0.04 7.03 7.02 1ab2A4 ASN 30 HD22 -0.02 -0.00 0.03 -0.04 7.74 7.71 1ab2A4 GLY 31 H -0.02 -0.14 -0.79 -0.55 8.43 6.93 1ab2A4 GLY 31 HA2 0.05 0.26 0.37 -0.51 4.01 4.17 1ab2A4 GLY 31 HA3 0.38 0.17 0.76 -0.51 4.01 4.81 1ab2A4 SER 32 H 0.03 0.47 0.33 -0.55 8.46 8.74 1ab2A4 SER 32 HA 0.44 -0.11 1.08 -0.75 4.49 5.15 1ab2A4 SER 32 HB2 0.21 0.27 0.22 -0.04 3.95 4.61 1ab2A4 SER 32 HB3 0.14 -0.08 -0.07 -0.04 3.93 3.88 1ab2A4 PHE 33 H 0.48 0.37 0.31 -0.55 8.34 8.95 1ab2A4 PHE 33 HA -0.03 0.27 1.27 -0.75 4.62 5.39 1ab2A4 PHE 33 HB2 -0.11 -0.01 -0.02 -0.04 3.15 2.97 1ab2A4 PHE 33 HB3 -0.13 0.04 0.08 -0.04 3.06 3.01 1ab2A4 PHE 33 HD2 -0.17 -0.10 -0.13 -0.04 7.28 6.84 1ab2A4 PHE 33 HE2 -0.71 0.10 -0.35 -0.04 7.38 6.37 1ab2A4 PHE 33 HZ -0.40 0.06 -0.43 -0.04 7.32 6.50 1ab2A4 LEU 34 H 0.09 0.25 0.28 -0.55 8.37 8.44 1ab2A4 LEU 34 HA 0.27 0.12 0.68 -0.75 4.35 4.67 1ab2A4 LEU 34 HB2 0.21 -0.03 0.20 -0.04 1.64 1.97 1ab2A4 LEU 34 HB3 0.16 0.16 0.02 -0.04 1.64 1.94 1ab2A4 LEU 34 HG 0.04 -0.09 0.09 -0.04 1.64 1.64 1ab2A4 LEU 34 HD13 0.12 -0.01 -0.13 -0.04 0.93 0.87 1ab2A4 LEU 34 HD23 0.04 -0.01 -0.23 -0.04 0.89 0.64 1ab2A4 VAL 35 H 0.23 0.44 0.26 -0.55 8.24 8.61 1ab2A4 VAL 35 HA -0.05 0.14 1.05 -0.75 4.13 4.52 1ab2A4 VAL 35 HB 0.31 0.14 -0.02 -0.04 2.12 2.51 1ab2A4 VAL 35 HG13 -0.37 -0.02 -0.12 -0.04 0.97 0.43 1ab2A4 VAL 35 HG23 -0.46 -0.01 0.00 -0.04 0.95 0.43 1ab2A4 ARG 36 H -0.01 0.46 0.11 -0.55 8.46 8.47 1ab2A4 ARG 36 HA -0.00 0.28 1.05 -0.75 4.34 4.91 1ab2A4 ARG 36 HB2 0.09 -0.08 -0.20 -0.04 1.90 1.66 1ab2A4 ARG 36 HB3 0.06 0.00 -0.16 -0.04 1.80 1.66 1ab2A4 ARG 36 HG2 0.10 -0.12 -0.24 -0.04 1.67 1.37 1ab2A4 ARG 36 HG3 0.05 0.10 0.16 -0.04 1.67 1.94 1ab2A4 ARG 36 HD2 0.15 -0.06 -0.20 -0.04 3.22 3.06 1ab2A4 ARG 36 HD3 0.16 -0.05 -0.14 -0.04 3.22 3.14 1ab2A4 GLU 37 H 0.00 0.31 0.29 -0.55 8.60 8.65 1ab2A4 GLU 37 HA -0.01 0.13 1.16 -0.75 4.29 4.81 1ab2A4 GLU 37 HB2 -0.01 -0.20 0.17 -0.04 2.09 2.02 1ab2A4 GLU 37 HB3 0.00 0.16 0.04 -0.04 1.99 2.15 1ab2A4 GLU 37 HG2 0.01 0.34 0.24 -0.04 2.34 2.89 1ab2A4 GLU 37 HG3 0.01 -0.08 0.00 -0.04 2.34 2.24 1ab2A4 SER 38 H 0.00 0.27 -0.09 -0.55 8.46 8.10 1ab2A4 SER 38 HA 0.00 -0.00 0.20 -0.75 4.49 3.94 1ab2A4 SER 38 HB2 -0.00 0.01 -0.04 -0.04 3.95 3.88 1ab2A4 SER 38 HB3 0.00 -0.03 -0.14 -0.04 3.93 3.72 1ab2A4 GLU 39 H -0.01 0.05 0.01 -0.55 8.60 8.10 1ab2A4 GLU 39 HA -0.01 0.19 0.56 -0.75 4.29 4.28 1ab2A4 GLU 39 HB2 -0.01 0.03 0.16 -0.04 2.09 2.23 1ab2A4 GLU 39 HB3 -0.01 0.02 0.18 -0.04 1.99 2.14 1ab2A4 GLU 39 HG2 -0.02 0.02 0.01 -0.04 2.34 2.31 1ab2A4 GLU 39 HG3 -0.02 -0.06 0.05 -0.04 2.34 2.26 1ab2A4 SER 40 H -0.01 0.11 0.08 -0.55 8.46 8.10 1ab2A4 SER 40 HA -0.00 0.13 0.45 -0.75 4.49 4.32 1ab2A4 SER 40 HB2 -0.00 -0.02 0.22 -0.04 3.95 4.11 1ab2A4 SER 40 HB3 -0.00 0.05 0.09 -0.04 3.93 4.03 1ab2A4 SER 41 H 0.00 0.54 0.31 -0.55 8.46 8.77 1ab2A4 SER 41 HA 0.01 0.28 0.91 -0.75 4.49 4.93 1ab2A4 SER 41 HB2 0.01 -0.18 -0.00 -0.04 3.95 3.73 1ab2A4 SER 41 HB3 0.01 0.07 -0.10 -0.04 3.93 3.86 1ab2A4 PRO 42 HA 0.01 0.14 0.48 -0.51 4.44 4.56 1ab2A4 PRO 42 HB2 0.01 0.06 0.06 -0.04 2.28 2.37 1ab2A4 PRO 42 HB3 0.01 0.03 0.08 -0.04 2.02 2.10 1ab2A4 PRO 42 HG2 0.02 0.06 -0.04 -0.04 2.03 2.03 1ab2A4 PRO 42 HG3 0.01 0.05 0.03 -0.04 2.03 2.09 1ab2A4 PRO 42 HD2 0.01 0.07 0.10 -0.04 3.68 3.82 1ab2A4 PRO 42 HD3 0.01 0.19 0.17 -0.04 3.65 3.98 1ab2A4 GLY 43 H 0.02 -0.15 -0.71 -0.55 8.43 7.04 1ab2A4 GLY 43 HA2 0.03 0.06 0.20 -0.51 4.01 3.78 1ab2A4 GLY 43 HA3 0.03 0.18 0.71 -0.51 4.01 4.42 1ab2A4 GLN 44 H 0.02 0.09 0.05 -0.55 8.47 8.08 1ab2A4 GLN 44 HA 0.03 0.29 0.88 -0.75 4.36 4.81 1ab2A4 GLN 44 HB2 0.01 -0.08 0.03 -0.04 2.15 2.08 1ab2A4 GLN 44 HB3 0.01 0.01 -0.04 -0.04 2.02 1.95 1ab2A4 GLN 44 HG2 0.01 0.01 -0.04 -0.04 2.40 2.35 1ab2A4 GLN 44 HG3 0.02 0.13 0.01 -0.04 2.39 2.51 1ab2A4 GLN 44 HE21 0.03 0.04 -0.07 -0.04 6.97 6.93 1ab2A4 GLN 44 HE22 0.02 0.02 -0.13 -0.04 7.69 7.57 1ab2A4 ARG 45 H 0.02 0.30 0.21 -0.55 8.46 8.44 1ab2A4 ARG 45 HA -0.01 0.16 1.17 -0.75 4.34 4.91 1ab2A4 ARG 45 HB2 -0.00 0.02 -0.07 -0.04 1.90 1.81 1ab2A4 ARG 45 HB3 0.01 -0.02 0.05 -0.04 1.80 1.80 1ab2A4 ARG 45 HG2 -0.07 0.27 0.24 -0.04 1.67 2.08 1ab2A4 ARG 45 HG3 -0.10 -0.10 -0.00 -0.04 1.67 1.43 1ab2A4 ARG 45 HD2 -0.02 -0.07 -0.18 -0.04 3.22 2.91 1ab2A4 ARG 45 HD3 -0.04 -0.05 -0.61 -0.04 3.22 2.48 1ab2A4 SER 46 H -0.02 0.98 0.34 -0.55 8.46 9.21 1ab2A4 SER 46 HA 0.01 0.14 1.05 -0.75 4.49 4.94 1ab2A4 SER 46 HB2 0.02 -0.03 -0.32 -0.04 3.95 3.58 1ab2A4 SER 46 HB3 0.06 0.01 -0.25 -0.04 3.93 3.70 1ab2A4 ILE 47 H 0.05 0.39 0.10 -0.55 8.25 8.23 1ab2A4 ILE 47 HA -0.03 0.20 1.06 -0.75 4.18 4.65 1ab2A4 ILE 47 HB -0.01 0.02 0.02 -0.04 1.89 1.87 1ab2A4 ILE 47 HG12 -0.07 -0.05 0.03 -0.04 1.49 1.35 1ab2A4 ILE 47 HG13 -0.13 0.33 0.31 -0.04 1.21 1.68 1ab2A4 ILE 47 HG23 0.03 0.00 -0.13 -0.04 0.93 0.79 1ab2A4 ILE 47 HD13 -0.19 -0.02 -0.07 -0.04 0.88 0.55 1ab2A4 SER 48 H -0.01 0.33 -0.06 -0.55 8.46 8.18 1ab2A4 SER 48 HA -0.19 0.45 1.13 -0.75 4.49 5.13 1ab2A4 SER 48 HB2 0.01 -0.08 -0.11 -0.04 3.95 3.73 1ab2A4 SER 48 HB3 -0.08 0.09 -0.09 -0.04 3.93 3.80 1ab2A4 LEU 49 H -0.13 0.66 0.33 -0.55 8.37 8.69 1ab2A4 LEU 49 HA -0.46 0.13 1.07 -0.75 4.35 4.34 1ab2A4 LEU 49 HB2 -0.36 -0.01 -0.03 -0.04 1.64 1.20 1ab2A4 LEU 49 HB3 -1.47 0.00 0.00 -0.04 1.64 0.13 1ab2A4 LEU 49 HG -0.10 -0.04 -0.10 -0.04 1.64 1.37 1ab2A4 LEU 49 HD13 -0.10 0.01 -0.00 -0.04 0.93 0.79 1ab2A4 LEU 49 HD23 0.08 -0.00 -0.09 -0.04 0.89 0.84 1ab2A4 ARG 50 H -0.35 0.88 0.50 -0.55 8.46 8.94 1ab2A4 ARG 50 HA 0.03 0.30 1.26 -0.75 4.34 5.17 1ab2A4 ARG 50 HB2 -0.02 0.02 0.05 -0.04 1.90 1.91 1ab2A4 ARG 50 HB3 -0.03 0.16 0.32 -0.04 1.80 2.21 1ab2A4 ARG 50 HG2 -0.00 -0.24 -0.03 -0.04 1.67 1.36 1ab2A4 ARG 50 HG3 0.03 0.25 -0.15 -0.04 1.67 1.76 1ab2A4 ARG 50 HD2 -0.00 0.02 -0.10 -0.04 3.22 3.09 1ab2A4 ARG 50 HD3 -0.00 -0.22 -0.12 -0.04 3.22 2.83 1ab2A4 TYR 51 H 0.22 0.90 0.43 -0.55 8.29 9.28 1ab2A4 TYR 51 HA 0.01 0.23 0.88 -0.75 4.56 4.93 1ab2A4 TYR 51 HB2 0.20 0.07 0.04 -0.04 3.06 3.33 1ab2A4 TYR 51 HB3 0.09 -0.08 0.09 -0.04 2.98 3.03 1ab2A4 TYR 51 HD2 -0.05 -0.03 -0.20 -0.04 7.15 6.83 1ab2A4 TYR 51 HE2 -0.20 -0.02 -0.06 -0.04 6.85 6.52 1ab2A4 GLU 52 H 0.25 0.16 0.06 -0.55 8.60 8.53 1ab2A4 GLU 52 HA 0.04 0.19 0.43 -0.75 4.29 4.19 1ab2A4 GLU 52 HB2 0.12 -0.03 0.15 -0.04 2.09 2.29 1ab2A4 GLU 52 HB3 0.05 0.04 0.20 -0.04 1.99 2.24 1ab2A4 GLU 52 HG2 0.01 0.03 0.04 -0.04 2.34 2.38 1ab2A4 GLU 52 HG3 0.00 0.01 0.01 -0.04 2.34 2.32 1ab2A4 GLY 53 H 0.07 0.84 -0.17 -0.55 8.43 8.62 1ab2A4 GLY 53 HA2 0.02 0.10 0.31 -0.51 4.01 3.94 1ab2A4 GLY 53 HA3 0.03 0.17 0.81 -0.51 4.01 4.51 1ab2A4 ARG 54 H 0.10 0.09 0.00 -0.55 8.46 8.10 1ab2A4 ARG 54 HA -0.03 0.21 0.68 -0.75 4.34 4.45 1ab2A4 ARG 54 HB2 0.09 -0.05 -0.35 -0.04 1.90 1.55 1ab2A4 ARG 54 HB3 0.00 -0.03 -0.17 -0.04 1.80 1.56 1ab2A4 ARG 54 HG2 -0.22 -0.03 -0.06 -0.04 1.67 1.31 1ab2A4 ARG 54 HG3 -0.20 -0.01 0.09 -0.04 1.67 1.51 1ab2A4 ARG 54 HD2 -0.03 0.28 0.15 -0.04 3.22 3.58 1ab2A4 ARG 54 HD3 -0.00 -0.04 -0.22 -0.04 3.22 2.91 1ab2A4 VAL 55 H -0.11 0.24 0.13 -0.55 8.24 7.95 1ab2A4 VAL 55 HA -0.03 0.36 1.14 -0.75 4.13 4.86 1ab2A4 VAL 55 HB -0.00 0.04 -0.10 -0.04 2.12 2.02 1ab2A4 VAL 55 HG13 0.21 -0.01 0.02 -0.04 0.97 1.15 1ab2A4 VAL 55 HG23 -0.31 0.02 -0.27 -0.04 0.95 0.35 1ab2A4 TYR 56 H 0.05 0.97 0.35 -0.55 8.29 9.12 1ab2A4 TYR 56 HA 0.03 0.15 0.95 -0.75 4.56 4.94 1ab2A4 TYR 56 HB2 -0.13 -0.02 0.19 -0.04 3.06 3.06 1ab2A4 TYR 56 HB3 -0.04 -0.00 -0.02 -0.04 2.98 2.87 1ab2A4 TYR 56 HD2 -0.08 0.07 -0.14 -0.04 7.15 6.97 1ab2A4 TYR 56 HE2 -0.35 -0.01 -0.11 -0.04 6.85 6.34 1ab2A4 HIS 57 H 0.29 0.23 0.13 -0.55 8.41 8.51 1ab2A4 HIS 57 HA 0.09 0.41 1.11 -0.75 4.63 5.48 1ab2A4 HIS 57 HB2 0.01 -0.00 0.14 -0.04 3.26 3.37 1ab2A4 HIS 57 HB3 0.02 -0.05 -0.05 -0.04 3.20 3.08 1ab2A4 HIS 57 HD2 -0.03 0.10 -0.07 -0.04 6.97 6.92 1ab2A4 HIS 57 HE1 0.03 0.06 -0.16 -0.04 7.75 7.64 1ab2A4 TYR 58 H 0.19 0.60 0.24 -0.55 8.29 8.77 1ab2A4 TYR 58 HA 0.04 0.17 1.01 -0.75 4.56 5.02 1ab2A4 TYR 58 HB2 0.02 -0.03 0.03 -0.04 3.06 3.03 1ab2A4 TYR 58 HB3 -0.01 0.02 0.03 -0.04 2.98 2.98 1ab2A4 TYR 58 HD2 0.03 -0.01 -0.15 -0.04 7.15 6.97 1ab2A4 TYR 58 HE2 0.02 0.02 -0.01 -0.04 6.85 6.84 1ab2A4 ARG 59 H -0.09 0.17 0.12 -0.55 8.46 8.11 1ab2A4 ARG 59 HA 0.02 -0.04 0.69 -0.75 4.34 4.26 1ab2A4 ARG 59 HB2 -0.01 0.17 0.01 -0.04 1.90 2.03 1ab2A4 ARG 59 HB3 -0.01 -0.11 0.01 -0.04 1.80 1.65 1ab2A4 ARG 59 HG2 -0.08 -0.03 0.06 -0.04 1.67 1.59 1ab2A4 ARG 59 HG3 -0.10 -0.03 0.16 -0.04 1.67 1.66 1ab2A4 ARG 59 HD2 -0.05 0.04 -0.09 -0.04 3.22 3.09 1ab2A4 ARG 59 HD3 -0.02 0.02 -0.06 -0.04 3.22 3.12 1ab2A4 ILE 60 H 0.02 0.35 0.35 -0.55 8.25 8.42 1ab2A4 ILE 60 HA 0.03 0.12 0.62 -0.75 4.18 4.19 1ab2A4 ILE 60 HB 0.04 0.03 0.06 -0.04 1.89 1.98 1ab2A4 ILE 60 HG12 0.07 -0.05 -0.06 -0.04 1.49 1.41 1ab2A4 ILE 60 HG13 0.05 0.03 -0.10 -0.04 1.21 1.14 1ab2A4 ILE 60 HG23 0.07 0.06 -0.13 -0.04 0.93 0.89 1ab2A4 ILE 60 HD13 -0.01 0.02 -0.13 -0.04 0.88 0.72 1ab2A4 ASN 61 H -0.07 0.13 0.09 -0.55 8.53 8.13 1ab2A4 ASN 61 HA 0.01 0.14 0.75 -0.75 4.76 4.91 1ab2A4 ASN 61 HB2 -0.48 0.22 0.03 -0.04 2.88 2.61 1ab2A4 ASN 61 HB3 -0.00 -0.02 0.15 -0.04 2.79 2.87 1ab2A4 ASN 61 HD21 -0.66 0.22 0.14 -0.04 7.03 6.69 1ab2A4 ASN 61 HD22 -0.18 0.03 0.14 -0.04 7.74 7.68 1ab2A4 THR 62 H 0.16 0.19 0.19 -0.55 8.28 8.26 1ab2A4 THR 62 HA 0.19 0.23 1.09 -0.75 4.39 5.14 1ab2A4 THR 62 HB 0.09 0.03 -0.02 -0.04 4.32 4.38 1ab2A4 THR 62 HG23 0.07 -0.02 -0.16 -0.04 1.22 1.06 1ab2A4 ALA 63 H 0.12 0.67 -0.11 -0.55 8.40 8.53 1ab2A4 ALA 63 HA -0.46 0.16 0.31 -0.75 4.34 3.60 1ab2A4 ALA 63 HB3 -0.10 -0.05 -0.01 -0.04 1.41 1.21 1ab2A4 SER 64 H -0.08 0.02 0.05 -0.55 8.46 7.90 1ab2A4 SER 64 HA -0.06 0.14 0.37 -0.75 4.49 4.19 1ab2A4 SER 64 HB2 -0.05 0.03 0.10 -0.04 3.95 3.99 1ab2A4 SER 64 HB3 -0.04 -0.16 0.14 -0.04 3.93 3.84 1ab2A4 ASP 65 H -0.01 -0.05 -0.13 -0.55 8.40 7.67 1ab2A4 ASP 65 HA 0.01 0.23 0.41 -0.75 4.63 4.53 1ab2A4 ASP 65 HB2 -0.00 0.04 -0.29 -0.04 2.71 2.42 1ab2A4 ASP 65 HB3 0.00 -0.04 0.12 -0.04 2.70 2.74 1ab2A4 GLY 66 H 0.03 0.17 -0.23 -0.55 8.43 7.85 1ab2A4 GLY 66 HA2 0.03 0.13 0.32 -0.51 4.01 3.99 1ab2A4 GLY 66 HA3 0.03 0.07 0.50 -0.51 4.01 4.10 1ab2A4 LYS 67 H 0.02 0.02 0.03 -0.55 8.42 7.93 1ab2A4 LYS 67 HA 0.06 0.12 0.30 -0.75 4.32 4.04 1ab2A4 LYS 67 HB2 0.00 -0.06 -0.11 -0.04 1.87 1.67 1ab2A4 LYS 67 HB3 0.01 0.02 -0.15 -0.04 1.79 1.64 1ab2A4 LYS 67 HG2 0.01 0.08 0.06 -0.04 1.46 1.56 1ab2A4 LYS 67 HG3 -0.01 -0.19 0.07 -0.04 1.46 1.29 1ab2A4 LYS 67 HD2 -0.05 -0.02 -0.01 -0.04 1.69 1.56 1ab2A4 LYS 67 HD3 -0.03 0.04 -0.07 -0.04 1.68 1.58 1ab2A4 LYS 67 HE2 -0.01 0.02 -0.01 -0.04 2.99 2.95 1ab2A4 LYS 67 HE3 -0.03 0.01 -0.00 -0.04 2.99 2.93 1ab2A4 LEU 68 H 0.13 0.88 0.28 -0.55 8.37 9.11 1ab2A4 LEU 68 HA 0.18 0.29 1.16 -0.75 4.35 5.23 1ab2A4 LEU 68 HB2 0.17 -0.05 0.15 -0.04 1.64 1.86 1ab2A4 LEU 68 HB3 0.12 0.04 0.03 -0.04 1.64 1.79 1ab2A4 LEU 68 HG 0.10 0.01 -0.18 -0.04 1.64 1.52 1ab2A4 LEU 68 HD13 0.08 -0.04 -0.21 -0.04 0.93 0.72 1ab2A4 LEU 68 HD23 0.07 0.02 -0.06 -0.04 0.89 0.88 1ab2A4 TYR 69 H 0.38 0.48 -0.06 -0.55 8.29 8.53 1ab2A4 TYR 69 HA 0.09 0.26 0.88 -0.75 4.56 5.04 1ab2A4 TYR 69 HB2 -0.04 -0.08 -0.42 -0.04 3.06 2.48 1ab2A4 TYR 69 HB3 -0.03 -0.14 -0.32 -0.04 2.98 2.45 1ab2A4 TYR 69 HD2 0.02 -0.21 -0.76 -0.04 7.15 6.15 1ab2A4 TYR 69 HE2 0.02 0.17 -0.04 -0.04 6.85 6.95 1ab2A4 VAL 70 H 0.24 0.23 0.06 -0.55 8.24 8.22 1ab2A4 VAL 70 HA -0.13 0.08 0.63 -0.75 4.13 3.96 1ab2A4 VAL 70 HB 0.25 -0.04 0.01 -0.04 2.12 2.30 1ab2A4 VAL 70 HG13 -0.03 -0.01 -0.09 -0.04 0.97 0.79 1ab2A4 VAL 70 HG23 0.42 0.02 -0.02 -0.04 0.95 1.33 1ab2A4 SER 71 H 0.13 -0.09 -0.17 -0.55 8.46 7.79 1ab2A4 SER 71 HA 0.02 0.34 0.88 -0.75 4.49 4.97 1ab2A4 SER 71 HB2 0.12 0.35 -0.05 -0.04 3.95 4.33 1ab2A4 SER 71 HB3 0.15 -0.29 0.13 -0.04 3.93 3.88 1ab2A4 SER 72 H 0.14 -0.07 0.08 -0.55 8.46 8.06 1ab2A4 SER 72 HA 0.35 0.28 0.70 -0.75 4.49 5.06 1ab2A4 SER 72 HB2 0.06 0.04 -0.00 -0.04 3.95 4.01 1ab2A4 SER 72 HB3 0.13 0.13 -0.17 -0.04 3.93 3.98 1ab2A4 GLU 73 H 0.05 0.16 0.14 -0.55 8.60 8.40 1ab2A4 GLU 73 HA -0.06 0.23 0.77 -0.75 4.29 4.47 1ab2A4 GLU 73 HB2 -0.04 0.06 0.15 -0.04 2.09 2.21 1ab2A4 GLU 73 HB3 -0.03 0.06 0.12 -0.04 1.99 2.10 1ab2A4 GLU 73 HG2 0.02 -0.05 0.06 -0.04 2.34 2.32 1ab2A4 GLU 73 HG3 0.03 -0.01 0.08 -0.04 2.34 2.40 1ab2A4 SER 74 H 0.02 -0.10 -0.48 -0.55 8.46 7.35 1ab2A4 SER 74 HA -0.44 0.35 0.95 -0.75 4.49 4.59 1ab2A4 SER 74 HB2 0.24 0.09 0.17 -0.04 3.95 4.41 1ab2A4 SER 74 HB3 0.12 0.09 -0.00 -0.04 3.93 4.09 1ab2A4 ARG 75 H -0.35 0.19 -0.38 -0.55 8.46 7.37 1ab2A4 ARG 75 HA -0.11 0.14 0.61 -0.75 4.34 4.23 1ab2A4 ARG 75 HB2 -0.18 0.00 -0.11 -0.04 1.90 1.58 1ab2A4 ARG 75 HB3 -0.05 -0.09 -0.22 -0.04 1.80 1.40 1ab2A4 ARG 75 HG2 -0.08 -0.00 -0.17 -0.04 1.67 1.38 1ab2A4 ARG 75 HG3 -0.06 -0.17 -0.24 -0.04 1.67 1.16 1ab2A4 ARG 75 HD2 -0.12 0.28 0.10 -0.04 3.22 3.44 1ab2A4 ARG 75 HD3 -0.13 -0.06 -0.03 -0.04 3.22 2.96 1ab2A4 PHE 76 H 0.09 0.80 0.25 -0.55 8.34 8.92 1ab2A4 PHE 76 HA 0.01 0.11 0.80 -0.75 4.62 4.78 1ab2A4 PHE 76 HB2 0.01 0.09 0.10 -0.04 3.15 3.31 1ab2A4 PHE 76 HB3 0.01 -0.14 -0.05 -0.04 3.06 2.84 1ab2A4 PHE 76 HD2 -0.02 -0.04 -0.04 -0.04 7.28 7.14 1ab2A4 PHE 76 HE2 -0.20 -0.09 0.06 -0.04 7.38 7.11 1ab2A4 PHE 76 HZ -0.27 -0.07 0.05 -0.04 7.32 6.98 1ab2A4 ASN 77 H 0.12 0.21 0.14 -0.55 8.53 8.45 1ab2A4 ASN 77 HA 0.08 0.06 0.59 -0.75 4.76 4.73 1ab2A4 ASN 77 HB2 0.06 0.02 0.01 -0.04 2.88 2.93 1ab2A4 ASN 77 HB3 0.04 0.06 0.10 -0.04 2.79 2.95 1ab2A4 ASN 77 HD21 0.02 0.04 0.01 -0.04 7.03 7.06 1ab2A4 ASN 77 HD22 0.01 0.03 -0.01 -0.04 7.74 7.73 1ab2A4 THR 78 H 0.15 0.04 -0.19 -0.55 8.28 7.74 1ab2A4 THR 78 HA 0.08 0.29 0.85 -0.75 4.39 4.86 1ab2A4 THR 78 HB 0.07 -0.00 -0.03 -0.04 4.32 4.32 1ab2A4 THR 78 HG23 0.03 -0.00 -0.22 -0.04 1.22 0.99 1ab2A4 LEU 79 H 0.12 0.21 0.10 -0.55 8.37 8.26 1ab2A4 LEU 79 HA -0.00 0.18 0.40 -0.75 4.35 4.17 1ab2A4 LEU 79 HB2 0.32 -0.03 0.16 -0.04 1.64 2.05 1ab2A4 LEU 79 HB3 0.14 0.04 -0.02 -0.04 1.64 1.76 1ab2A4 LEU 79 HG -0.01 0.04 -0.01 -0.04 1.64 1.61 1ab2A4 LEU 79 HD13 0.12 0.01 -0.03 -0.04 0.93 0.99 1ab2A4 LEU 79 HD23 -0.10 0.02 -0.03 -0.04 0.89 0.74 1ab2A4 ALA 80 H 0.13 0.14 -0.01 -0.55 8.40 8.11 1ab2A4 ALA 80 HA 0.24 0.09 0.31 -0.75 4.34 4.23 1ab2A4 ALA 80 HB3 -0.37 0.03 0.05 -0.04 1.41 1.08 1ab2A4 GLU 81 H -0.04 0.07 -0.23 -0.55 8.60 7.85 1ab2A4 GLU 81 HA 0.03 0.06 0.26 -0.75 4.29 3.88 1ab2A4 GLU 81 HB2 0.09 -0.13 0.02 -0.04 2.09 2.03 1ab2A4 GLU 81 HB3 0.31 0.07 -0.05 -0.04 1.99 2.28 1ab2A4 GLU 81 HG2 0.16 0.02 0.04 -0.04 2.34 2.52 1ab2A4 GLU 81 HG3 0.17 0.06 0.06 -0.04 2.34 2.59 1ab2A4 LEU 82 H -0.26 0.27 -0.95 -0.55 8.37 6.88 1ab2A4 LEU 82 HA -2.44 0.05 0.50 -0.75 4.35 1.70 1ab2A4 LEU 82 HB2 -0.13 0.10 0.18 -0.04 1.64 1.75 1ab2A4 LEU 82 HB3 -0.25 0.02 0.25 -0.04 1.64 1.62 1ab2A4 LEU 82 HG -0.15 -0.04 0.03 -0.04 1.64 1.44 1ab2A4 LEU 82 HD13 0.23 -0.00 -0.06 -0.04 0.93 1.06 1ab2A4 LEU 82 HD23 0.04 -0.02 -0.11 -0.04 0.89 0.75 1ab2A4 VAL 83 H -0.33 0.41 0.16 -0.55 8.24 7.93 1ab2A4 VAL 83 HA -0.19 0.01 0.28 -0.75 4.13 3.48 1ab2A4 VAL 83 HB -0.60 -0.01 0.06 -0.04 2.12 1.53 1ab2A4 VAL 83 HG13 -0.16 -0.00 -0.28 -0.04 0.97 0.49 1ab2A4 VAL 83 HG23 -0.59 0.00 -0.06 -0.04 0.95 0.26 1ab2A4 HIS 84 H -0.01 1.13 -0.23 -0.55 8.41 8.76 1ab2A4 HIS 84 HA 0.04 0.01 0.24 -0.75 4.63 4.16 1ab2A4 HIS 84 HB2 -0.02 0.03 -0.26 -0.04 3.26 2.98 1ab2A4 HIS 84 HB3 0.02 0.04 -0.11 -0.04 3.20 3.11 1ab2A4 HIS 84 HD2 0.09 0.00 -0.08 -0.04 6.97 6.94 1ab2A4 HIS 84 HE1 0.09 0.01 -0.06 -0.04 7.75 7.75 1ab2A4 HIS 85 H -0.17 0.48 -0.22 -0.55 8.41 7.95 1ab2A4 HIS 85 HA 0.00 0.04 0.56 -0.75 4.63 4.48 1ab2A4 HIS 85 HB2 0.17 -0.03 0.15 -0.04 3.26 3.51 1ab2A4 HIS 85 HB3 -0.33 0.17 0.24 -0.04 3.20 3.24 1ab2A4 HIS 85 HD2 0.06 -0.06 0.02 -0.04 6.97 6.95 1ab2A4 HIS 85 HE1 0.10 -0.03 0.07 -0.04 7.75 7.84 1ab2A4 HIS 86 H -0.23 0.67 -0.05 -0.55 8.41 8.25 1ab2A4 HIS 86 HA -0.22 0.03 0.21 -0.75 4.63 3.91 1ab2A4 HIS 86 HB2 -0.16 0.02 0.01 -0.04 3.26 3.10 1ab2A4 HIS 86 HB3 -0.11 -0.02 0.15 -0.04 3.20 3.17 1ab2A4 HIS 86 HD2 -0.02 0.01 -0.06 -0.04 6.97 6.86 1ab2A4 HIS 86 HE1 0.31 -0.02 -0.02 -0.04 7.75 7.97 1ab2A4 SER 87 H -0.08 0.10 -1.19 -0.55 8.46 6.74 1ab2A4 SER 87 HA -0.15 0.04 0.62 -0.75 4.49 4.25 1ab2A4 SER 87 HB2 -0.03 0.17 0.13 -0.04 3.95 4.18 1ab2A4 SER 87 HB3 -0.07 -0.05 -0.07 -0.04 3.93 3.70 1ab2A4 THR 88 H -0.11 0.14 -0.08 -0.55 8.28 7.68 1ab2A4 THR 88 HA -0.06 0.22 0.89 -0.75 4.39 4.68 1ab2A4 THR 88 HB -0.04 -0.03 0.04 -0.04 4.32 4.25 1ab2A4 THR 88 HG23 -0.06 0.02 -0.16 -0.04 1.22 0.97 1ab2A4 VAL 89 H -0.20 0.50 0.21 -0.55 8.24 8.20 1ab2A4 VAL 89 HA -0.08 0.22 0.91 -0.75 4.13 4.43 1ab2A4 VAL 89 HB -0.32 0.02 0.25 -0.04 2.12 2.03 1ab2A4 VAL 89 HG13 0.08 -0.01 -0.05 -0.04 0.97 0.95 1ab2A4 VAL 89 HG23 0.00 0.03 -0.12 -0.04 0.95 0.82 1ab2A4 ALA 90 H -0.07 0.29 -0.24 -0.55 8.40 7.83 1ab2A4 ALA 90 HA 0.00 -0.10 0.53 -0.75 4.34 4.02 1ab2A4 ALA 90 HB3 -0.11 0.05 0.01 -0.04 1.41 1.31 1ab2A4 ASP 91 H 0.21 0.48 0.23 -0.55 8.40 8.76 1ab2A4 ASP 91 HA 0.06 0.15 0.35 -0.75 4.63 4.43 1ab2A4 ASP 91 HB2 0.52 0.11 0.11 -0.04 2.71 3.41 1ab2A4 ASP 91 HB3 0.28 -0.15 0.01 -0.04 2.70 2.80 1ab2A4 GLY 92 H -0.36 -0.06 -0.65 -0.55 8.43 6.81 1ab2A4 GLY 92 HA2 -0.06 0.23 0.69 -0.51 4.01 4.36 1ab2A4 GLY 92 HA3 -0.16 -0.15 0.14 -0.51 4.01 3.33 1ab2A4 LEU 93 H -0.84 -0.04 0.04 -0.55 8.37 6.98 1ab2A4 LEU 93 HA -0.20 0.02 0.45 -0.75 4.35 3.87 1ab2A4 LEU 93 HB2 -0.15 0.29 -0.02 -0.04 1.64 1.72 1ab2A4 LEU 93 HB3 -0.11 -0.05 0.06 -0.04 1.64 1.50 1ab2A4 LEU 93 HG -0.84 -0.09 0.11 -0.04 1.64 0.79 1ab2A4 LEU 93 HD13 0.02 0.02 -0.02 -0.04 0.93 0.91 1ab2A4 LEU 93 HD23 -0.15 -0.03 -0.04 -0.04 0.89 0.63 1ab2A4 ILE 94 H -0.21 0.01 0.13 -0.55 8.25 7.63 1ab2A4 ILE 94 HA -0.11 0.11 0.33 -0.75 4.18 3.76 1ab2A4 ILE 94 HB -0.21 0.04 0.12 -0.04 1.89 1.80 1ab2A4 ILE 94 HG12 -0.03 -0.02 -0.11 -0.04 1.49 1.29 1ab2A4 ILE 94 HG13 -0.07 0.05 -0.08 -0.04 1.21 1.07 1ab2A4 ILE 94 HG23 -0.25 0.01 0.10 -0.04 0.93 0.74 1ab2A4 ILE 94 HD13 -0.19 -0.01 -0.01 -0.04 0.88 0.63 1ab2A4 THR 95 H 0.00 -0.04 0.01 -0.55 8.28 7.70 1ab2A4 THR 95 HA 0.07 0.17 0.51 -0.75 4.39 4.39 1ab2A4 THR 95 HB 0.15 0.01 0.02 -0.04 4.32 4.45 1ab2A4 THR 95 HG23 0.17 -0.02 -0.12 -0.04 1.22 1.21 1ab2A4 THR 96 H 0.18 0.15 0.04 -0.55 8.28 8.10 1ab2A4 THR 96 HA -0.13 0.24 0.89 -0.75 4.39 4.64 1ab2A4 THR 96 HB -0.08 0.10 -0.27 -0.04 4.32 4.03 1ab2A4 THR 96 HG23 -0.01 -0.04 -0.12 -0.04 1.22 1.01 1ab2A4 LEU 97 H -0.69 0.16 0.03 -0.55 8.37 7.32 1ab2A4 LEU 97 HA -5.33 -0.12 0.20 -0.75 4.35 -1.65 1ab2A4 LEU 97 HB2 -0.71 -0.07 -0.12 -0.04 1.64 0.70 1ab2A4 LEU 97 HB3 -0.87 -0.03 0.01 -0.04 1.64 0.71 1ab2A4 LEU 97 HG -0.36 0.11 -0.12 -0.04 1.64 1.23 1ab2A4 LEU 97 HD13 -0.23 -0.03 -0.21 -0.04 0.93 0.42 1ab2A4 LEU 97 HD23 -0.26 0.07 -0.11 -0.04 0.89 0.55 1ab2A4 HIS 98 H -0.85 -0.15 0.08 -0.55 8.41 6.96 1ab2A4 HIS 98 HA -0.20 0.27 0.99 -0.75 4.63 4.93 1ab2A4 HIS 98 HB2 0.25 0.07 0.05 -0.04 3.26 3.60 1ab2A4 HIS 98 HB3 -0.04 0.01 0.09 -0.04 3.20 3.22 1ab2A4 HIS 98 HD2 0.30 0.01 -0.05 -0.04 6.97 7.19 1ab2A4 HIS 98 HE1 0.13 -0.25 -0.12 -0.04 7.75 7.46 1ab2A4 TYR 99 H 0.32 0.07 0.28 -0.55 8.29 8.42 1ab2A4 TYR 99 HA 0.09 0.30 1.01 -0.75 4.56 5.20 1ab2A4 TYR 99 HB2 0.15 0.10 0.42 -0.04 3.06 3.69 1ab2A4 TYR 99 HB3 0.10 0.00 0.03 -0.04 2.98 3.07 1ab2A4 TYR 99 HD2 0.12 0.13 0.02 -0.04 7.15 7.38 1ab2A4 TYR 99 HE2 0.03 0.00 -0.02 -0.04 6.85 6.83 1ab2A4 PRO 100 HA 0.31 0.20 0.54 -0.51 4.44 4.98 1ab2A4 PRO 100 HB2 0.26 0.10 -0.71 -0.04 2.28 1.88 1ab2A4 PRO 100 HB3 0.66 -0.09 -0.17 -0.04 2.02 2.37 1ab2A4 PRO 100 HG2 0.10 0.04 0.05 -0.04 2.03 2.18 1ab2A4 PRO 100 HG3 0.18 -0.00 -0.02 -0.04 2.03 2.15 1ab2A4 PRO 100 HD2 0.10 0.11 0.16 -0.04 3.68 4.01 1ab2A4 PRO 100 HD3 0.05 0.31 0.09 -0.04 3.65 4.06 1ab2A4 ALA 101 H 0.21 0.47 0.39 -0.55 8.40 8.92 1ab2A4 ALA 101 HA 0.11 -0.05 0.35 -0.75 4.34 3.99 1ab2A4 ALA 101 HB3 0.09 -0.03 0.06 -0.04 1.41 1.48 1ab2A4 PRO 102 HA 0.02 0.21 0.55 -0.51 4.44 4.71 1ab2A4 PRO 102 HB2 0.02 -0.04 -0.04 -0.04 2.28 2.17 1ab2A4 PRO 102 HB3 0.03 0.02 0.16 -0.04 2.02 2.20 1ab2A4 PRO 102 HG2 0.04 -0.05 0.01 -0.04 2.03 1.99 1ab2A4 PRO 102 HG3 0.07 -0.02 0.07 -0.04 2.03 2.11 1ab2A4 PRO 102 HD2 0.06 -0.05 0.18 -0.04 3.68 3.83 1ab2A4 PRO 102 HD3 0.12 0.10 -0.05 -0.04 3.65 3.78 1ab2A4 LYS 103 H -0.02 0.12 0.04 -0.55 8.42 8.01 1ab2A4 LYS 103 HA -0.09 0.16 0.56 -0.75 4.32 4.19 1ab2A4 LYS 103 HB2 0.01 -0.03 0.14 -0.04 1.87 1.94 1ab2A4 LYS 103 HB3 -0.02 0.02 0.01 -0.04 1.79 1.76 1ab2A4 LYS 103 HG2 0.01 0.01 0.03 -0.04 1.46 1.47 1ab2A4 LYS 103 HG3 0.09 -0.04 -0.03 -0.04 1.46 1.44 1ab2A4 LYS 103 HD2 -0.92 -0.08 -0.15 -0.04 1.69 0.50 1ab2A4 LYS 103 HD3 -0.30 0.09 -0.46 -0.04 1.68 0.98 1ab2A4 LYS 103 HE2 -0.00 -0.04 -0.08 -0.04 2.99 2.83 1ab2A4 LYS 103 HE3 0.12 -0.03 -0.49 -0.04 2.99 2.55 1ab2A4 ARG 104 H -0.02 0.43 0.15 -0.55 8.46 8.47 1ab2A4 ARG 104 HA -0.00 -0.02 0.49 -0.75 4.34 4.06 1ab2A4 ARG 104 HB2 -0.02 0.12 0.13 -0.04 1.90 2.09 1ab2A4 ARG 104 HB3 -0.02 0.14 -0.03 -0.04 1.80 1.84 1ab2A4 ARG 104 HG2 -0.01 -0.00 -0.01 -0.04 1.67 1.60 1ab2A4 ARG 104 HG3 -0.00 -0.07 0.01 -0.04 1.67 1.56 1ab2A4 ARG 104 HD2 0.01 -0.04 -0.12 -0.04 3.22 3.03 1ab2A4 ARG 104 HD3 0.00 0.08 -0.00 -0.04 3.22 3.26 1ab2A4 GLY 105 H -0.01 0.03 0.08 -0.55 8.43 7.99 1ab2A4 GLY 105 HA2 -0.01 0.15 0.51 -0.51 4.01 4.16 1ab2A4 GLY 105 HA3 -0.01 -0.06 0.33 -0.51 4.01 3.75 1ab2A4 ILE 106 H -0.07 0.02 0.06 -0.55 8.25 7.70 1ab2A4 ILE 106 HA -0.19 0.28 0.84 -0.75 4.18 4.36 1ab2A4 ILE 106 HB -0.19 0.16 -0.09 -0.04 1.89 1.74 1ab2A4 ILE 106 HG12 -0.50 -0.03 -0.01 -0.04 1.49 0.91 1ab2A4 ILE 106 HG13 -2.36 -0.05 -0.25 -0.04 1.21 -1.49 1ab2A4 ILE 106 HG23 -0.16 -0.06 0.10 -0.04 0.93 0.77 1ab2A4 ILE 106 HD13 -0.16 0.04 0.02 -0.04 0.88 0.73 1ab2A4 HIS 107 H -0.15 0.11 0.12 -0.55 8.41 7.94 1ab2A4 HIS 107 HA 0.01 0.06 0.29 -0.75 4.63 4.24 1ab2A4 HIS 107 HB2 0.01 -0.06 0.02 -0.04 3.26 3.20 1ab2A4 HIS 107 HB3 0.01 0.22 0.44 -0.04 3.20 3.83 1ab2A4 HIS 107 HD2 0.00 0.12 -0.04 -0.04 6.97 7.01 1ab2A4 HIS 107 HE1 0.01 0.01 -0.04 -0.04 7.75 7.68 1ab2A4 ARG 108 H 0.03 0.08 0.08 -0.55 8.46 8.10 1ab2A4 ARG 108 HA 0.17 -0.01 0.35 -0.75 4.34 4.09 1ab2A4 ARG 108 HB2 0.02 -0.05 0.16 -0.04 1.90 1.98 1ab2A4 ARG 108 HB3 0.05 0.07 -0.00 -0.04 1.80 1.87 1ab2A4 ARG 108 HG2 0.06 0.04 0.02 -0.04 1.67 1.75 1ab2A4 ARG 108 HG3 0.11 0.00 0.06 -0.04 1.67 1.79 1ab2A4 ARG 108 HD2 0.14 -0.10 0.07 -0.04 3.22 3.28 1ab2A4 ARG 108 HD3 0.11 0.05 0.02 -0.04 3.22 3.35 1ab2A4 ASP 109 H 0.06 0.03 0.14 -0.55 8.40 8.08 1ab2A4 ASP 109 HA 0.03 0.07 0.24 -0.75 4.63 4.22 1ab2A4 ASP 109 HB2 0.03 -0.03 0.11 -0.04 2.71 2.77 1ab2A4 ASP 109 HB3 0.04 0.21 -0.27 -0.04 2.70 2.64