============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. PHE 6 1.000 7.111 -6.082 -1.708 -99.200 -91.000 HIS 16 0.900 -6.201 -2.011 -9.778 -99.200 -91.000 PHE 19 1.000 2.969 -2.371 -10.269 -99.200 -91.000 HIS 56 0.900 1.242 -2.906 1.469 -99.200 -91.000 PHE 58 1.000 -0.439 1.313 4.750 -99.200 -91.000 TRP 61 1.040 -9.155 1.208 -0.545 -99.200 -91.000 TRP6 61 1.020 -9.725 1.367 1.765 -99.200 -91.000 TRP 74 1.040 10.697 11.459 -2.769 -99.200 -91.000 TRP6 74 1.020 12.069 12.629 -4.336 -99.200 -91.000 PHE 83 1.000 -9.892 7.428 1.694 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1t23A8 SER 1 HA 0.01 -0.06 0.19 -0.75 4.49 3.88 1t23A8 SER 1 HB2 0.01 -0.01 0.07 -0.04 3.95 3.97 1t23A8 SER 1 HB3 0.01 -0.01 0.08 -0.04 3.93 3.97 1t23A8 ASN 2 H 0.01 0.16 0.13 -0.55 8.53 8.29 1t23A8 ASN 2 HA 0.00 0.13 0.88 -0.75 4.76 5.02 1t23A8 ASN 2 HB2 0.01 -0.05 -0.04 -0.04 2.88 2.75 1t23A8 ASN 2 HB3 0.01 0.08 0.03 -0.04 2.79 2.86 1t23A8 ASN 2 HD21 0.00 -0.02 -0.00 -0.04 7.03 6.97 1t23A8 ASN 2 HD22 0.00 -0.04 0.01 -0.04 7.74 7.67 1t23A8 THR 3 H 0.00 0.04 0.09 -0.55 8.28 7.87 1t23A8 THR 3 HA 0.02 0.14 0.37 -0.75 4.39 4.17 1t23A8 THR 3 HB -0.01 0.02 -0.01 -0.04 4.32 4.28 1t23A8 THR 3 HG23 0.01 -0.01 -0.17 -0.04 1.22 1.01 1t23A8 ARG 4 H 0.08 0.15 -0.10 -0.55 8.46 8.04 1t23A8 ARG 4 HA 0.02 0.12 0.82 -0.75 4.34 4.55 1t23A8 ARG 4 HB2 0.31 0.10 0.12 -0.04 1.90 2.38 1t23A8 ARG 4 HB3 0.18 0.03 0.01 -0.04 1.80 1.98 1t23A8 ARG 4 HG2 0.07 0.03 -0.64 -0.04 1.67 1.09 1t23A8 ARG 4 HG3 0.13 0.04 -0.05 -0.04 1.67 1.74 1t23A8 ARG 4 HD2 0.02 -0.07 -0.02 -0.04 3.22 3.11 1t23A8 ARG 4 HD3 0.01 -0.02 0.14 -0.04 3.22 3.30 1t23A8 ASN 5 H -0.06 0.13 0.07 -0.55 8.53 8.13 1t23A8 ASN 5 HA 0.11 0.03 0.34 -0.75 4.76 4.48 1t23A8 ASN 5 HB2 -0.01 -0.05 -0.02 -0.04 2.88 2.76 1t23A8 ASN 5 HB3 -0.10 -0.01 0.03 -0.04 2.79 2.68 1t23A8 ASN 5 HD21 -0.10 -0.05 -0.49 -0.04 7.03 6.35 1t23A8 ASN 5 HD22 -0.02 0.02 -0.19 -0.04 7.74 7.51 1t23A8 PHE 6 H 0.21 0.71 0.35 -0.55 8.34 9.05 1t23A8 PHE 6 HA 0.01 0.15 0.65 -0.75 4.62 4.67 1t23A8 PHE 6 HB2 0.03 0.01 -0.04 -0.04 3.15 3.11 1t23A8 PHE 6 HB3 -0.02 -0.01 -0.06 -0.04 3.06 2.93 1t23A8 PHE 6 HD2 -0.00 0.03 -0.33 -0.04 7.28 6.94 1t23A8 PHE 6 HE2 0.02 -0.05 -0.10 -0.04 7.38 7.21 1t23A8 PHE 6 HZ 0.02 -0.02 0.07 -0.04 7.32 7.35 1t23A8 VAL 7 H 0.18 0.25 0.11 -0.55 8.24 8.23 1t23A8 VAL 7 HA 0.01 0.14 1.00 -0.75 4.13 4.53 1t23A8 VAL 7 HB 0.01 -0.01 0.04 -0.04 2.12 2.12 1t23A8 VAL 7 HG13 -0.02 0.01 -0.13 -0.04 0.97 0.79 1t23A8 VAL 7 HG23 0.03 -0.03 0.18 -0.04 0.95 1.09 1t23A8 LEU 8 H -0.00 0.33 0.28 -0.55 8.37 8.43 1t23A8 LEU 8 HA 0.05 0.12 0.77 -0.75 4.35 4.53 1t23A8 LEU 8 HB2 0.06 0.06 0.05 -0.04 1.64 1.77 1t23A8 LEU 8 HB3 0.02 0.03 -0.18 -0.04 1.64 1.47 1t23A8 LEU 8 HG 0.02 0.00 0.18 -0.04 1.64 1.80 1t23A8 LEU 8 HD13 0.08 -0.09 -0.59 -0.04 0.93 0.28 1t23A8 LEU 8 HD23 0.07 -0.05 -0.33 -0.04 0.89 0.54 1t23A8 ARG 9 H 0.07 0.04 0.18 -0.55 8.46 8.19 1t23A8 ARG 9 HA 0.06 0.09 0.81 -0.75 4.34 4.55 1t23A8 ARG 9 HB2 0.02 0.05 -0.14 -0.04 1.90 1.79 1t23A8 ARG 9 HB3 0.04 -0.03 0.17 -0.04 1.80 1.94 1t23A8 ARG 9 HG2 0.01 -0.01 0.01 -0.04 1.67 1.64 1t23A8 ARG 9 HG3 0.01 0.15 -0.15 -0.04 1.67 1.64 1t23A8 ARG 9 HD2 0.01 -0.01 0.08 -0.04 3.22 3.26 1t23A8 ARG 9 HD3 0.00 -0.02 0.01 -0.04 3.22 3.17 1t23A8 ASP 10 H 0.15 0.21 -0.59 -0.55 8.40 7.62 1t23A8 ASP 10 HA 0.14 0.01 -0.01 -0.75 4.63 4.01 1t23A8 ASP 10 HB2 0.38 -0.20 0.06 -0.04 2.71 2.91 1t23A8 ASP 10 HB3 0.01 0.14 0.06 -0.04 2.70 2.87 1t23A8 GLU 11 H -0.01 0.19 0.21 -0.55 8.60 8.45 1t23A8 GLU 11 HA -0.08 0.14 0.43 -0.75 4.29 4.03 1t23A8 GLU 11 HB2 -0.07 0.31 0.24 -0.04 2.09 2.53 1t23A8 GLU 11 HB3 -0.08 0.00 0.15 -0.04 1.99 2.02 1t23A8 GLU 11 HG2 -0.19 0.03 -0.05 -0.04 2.34 2.09 1t23A8 GLU 11 HG3 -0.42 -0.06 -0.12 -0.04 2.34 1.70 1t23A8 ASP 12 H 0.02 0.07 -0.72 -0.55 8.40 7.21 1t23A8 ASP 12 HA -0.01 0.35 -0.04 -0.75 4.63 4.17 1t23A8 ASP 12 HB2 -0.02 0.24 -0.60 -0.04 2.71 2.29 1t23A8 ASP 12 HB3 -0.01 -0.00 0.07 -0.04 2.70 2.71 1t23A8 GLY 13 H 0.04 -0.01 -1.43 -0.55 8.43 6.49 1t23A8 GLY 13 HA2 0.05 0.14 0.77 -0.51 4.01 4.45 1t23A8 GLY 13 HA3 0.04 0.10 0.28 -0.51 4.01 3.92 1t23A8 ASN 14 H 0.09 0.81 0.37 -0.55 8.53 9.26 1t23A8 ASN 14 HA 0.16 0.66 0.43 -0.75 4.76 5.26 1t23A8 ASN 14 HB2 0.09 0.09 0.15 -0.04 2.88 3.16 1t23A8 ASN 14 HB3 0.11 -0.08 0.06 -0.04 2.79 2.84 1t23A8 ASN 14 HD21 0.07 -0.13 -0.55 -0.04 7.03 6.38 1t23A8 ASN 14 HD22 0.07 -0.04 -0.02 -0.04 7.74 7.71 1t23A8 GLU 15 H 0.13 0.09 -0.44 -0.55 8.60 7.84 1t23A8 GLU 15 HA 0.25 0.22 0.61 -0.75 4.29 4.62 1t23A8 GLU 15 HB2 0.15 0.10 -0.09 -0.04 2.09 2.20 1t23A8 GLU 15 HB3 0.10 -0.12 -0.12 -0.04 1.99 1.81 1t23A8 GLU 15 HG2 0.08 -0.06 -0.15 -0.04 2.34 2.17 1t23A8 GLU 15 HG3 0.09 0.16 0.10 -0.04 2.34 2.64 1t23A8 HIS 16 H 0.35 0.39 0.13 -0.55 8.41 8.73 1t23A8 HIS 16 HA 0.01 0.24 1.03 -0.75 4.63 5.16 1t23A8 HIS 16 HB2 0.00 0.07 -0.01 -0.04 3.26 3.29 1t23A8 HIS 16 HB3 0.03 -0.23 0.01 -0.04 3.20 2.97 1t23A8 HIS 16 HD2 0.09 -0.10 -0.21 -0.04 6.97 6.71 1t23A8 HIS 16 HE1 0.04 -0.01 0.02 -0.04 7.75 7.75 1t23A8 GLY 17 H -0.01 0.35 0.09 -0.55 8.43 8.32 1t23A8 GLY 17 HA2 -0.41 0.02 0.36 -0.51 4.01 3.47 1t23A8 GLY 17 HA3 0.17 0.06 0.19 -0.51 4.01 3.93 1t23A8 VAL 18 H -1.42 0.19 0.03 -0.55 8.24 6.48 1t23A8 VAL 18 HA -0.28 0.26 1.07 -0.75 4.13 4.43 1t23A8 VAL 18 HB -0.23 0.00 0.22 -0.04 2.12 2.08 1t23A8 VAL 18 HG13 -0.11 0.02 0.10 -0.04 0.97 0.94 1t23A8 VAL 18 HG23 -0.26 -0.01 0.02 -0.04 0.95 0.66 1t23A8 PHE 19 H 0.10 0.42 0.11 -0.55 8.34 8.42 1t23A8 PHE 19 HA 0.01 0.06 0.40 -0.75 4.62 4.33 1t23A8 PHE 19 HB2 -0.00 -0.01 0.11 -0.04 3.15 3.20 1t23A8 PHE 19 HB3 -0.00 0.11 0.18 -0.04 3.06 3.31 1t23A8 PHE 19 HD2 -0.00 0.05 -0.21 -0.04 7.28 7.08 1t23A8 PHE 19 HE2 -0.03 0.07 -0.17 -0.04 7.38 7.20 1t23A8 PHE 19 HZ -0.06 0.16 -0.02 -0.04 7.32 7.35 1t23A8 THR 20 H 0.18 0.14 0.11 -0.55 8.28 8.15 1t23A8 THR 20 HA 0.20 0.31 0.94 -0.75 4.39 5.09 1t23A8 THR 20 HB 0.07 -0.08 -0.67 -0.04 4.32 3.61 1t23A8 THR 20 HG23 0.06 -0.00 -0.19 -0.04 1.22 1.05 1t23A8 GLY 21 H 0.18 0.73 0.22 -0.55 8.43 9.00 1t23A8 GLY 21 HA2 -0.09 0.11 0.79 -0.51 4.01 4.32 1t23A8 GLY 21 HA3 -0.08 0.05 0.09 -0.51 4.01 3.56 1t23A8 LYS 22 H -0.07 0.16 0.04 -0.55 8.42 7.99 1t23A8 LYS 22 HA -0.00 0.10 0.39 -0.75 4.32 4.06 1t23A8 LYS 22 HB2 -0.08 -0.09 0.15 -0.04 1.87 1.80 1t23A8 LYS 22 HB3 -0.04 0.08 -0.03 -0.04 1.79 1.76 1t23A8 LYS 22 HG2 -0.03 0.13 -0.10 -0.04 1.46 1.42 1t23A8 LYS 22 HG3 -0.04 -0.10 -0.04 -0.04 1.46 1.24 1t23A8 LYS 22 HD2 -0.11 -0.03 0.00 -0.04 1.69 1.51 1t23A8 LYS 22 HD3 -0.07 0.06 -0.04 -0.04 1.68 1.59 1t23A8 LYS 22 HE2 -0.08 -0.04 -0.02 -0.04 2.99 2.81 1t23A8 LYS 22 HE3 -0.11 0.01 -0.01 -0.04 2.99 2.84 1t23A8 GLN 23 H -0.07 0.03 -0.12 -0.55 8.47 7.76 1t23A8 GLN 23 HA -0.02 0.32 0.83 -0.75 4.36 4.73 1t23A8 GLN 23 HB2 -0.05 -0.01 0.15 -0.04 2.15 2.20 1t23A8 GLN 23 HB3 -0.04 -0.25 0.16 -0.04 2.02 1.86 1t23A8 GLN 23 HG2 0.04 0.01 0.06 -0.04 2.40 2.47 1t23A8 GLN 23 HG3 0.01 0.07 0.07 -0.04 2.39 2.51 1t23A8 GLN 23 HE21 0.02 0.01 -0.02 -0.04 6.97 6.94 1t23A8 GLN 23 HE22 0.02 0.07 -0.11 -0.04 7.69 7.63 1t23A8 PRO 24 HA -0.25 0.06 0.22 -0.51 4.44 3.96 1t23A8 PRO 24 HB2 -0.22 0.06 -0.05 -0.04 2.28 2.04 1t23A8 PRO 24 HB3 -0.46 0.08 0.03 -0.04 2.02 1.63 1t23A8 PRO 24 HG2 -0.04 -0.04 0.05 -0.04 2.03 1.96 1t23A8 PRO 24 HG3 0.00 0.11 0.05 -0.04 2.03 2.16 1t23A8 PRO 24 HD2 -0.02 0.08 0.29 -0.04 3.68 3.99 1t23A8 PRO 24 HD3 -0.01 0.40 0.01 -0.04 3.65 4.01 1t23A8 ARG 25 H -0.07 0.09 -0.33 -0.55 8.46 7.60 1t23A8 ARG 25 HA -0.20 0.15 0.57 -0.75 4.34 4.11 1t23A8 ARG 25 HB2 -0.04 -0.05 0.10 -0.04 1.90 1.87 1t23A8 ARG 25 HB3 -0.06 0.13 0.06 -0.04 1.80 1.90 1t23A8 ARG 25 HG2 -0.00 0.12 0.04 -0.04 1.67 1.79 1t23A8 ARG 25 HG3 -0.05 -0.02 -0.07 -0.04 1.67 1.49 1t23A8 ARG 25 HD2 -0.00 -0.03 -0.02 -0.04 3.22 3.13 1t23A8 ARG 25 HD3 0.02 0.05 -0.01 -0.04 3.22 3.23 1t23A8 GLN 26 H -0.06 0.10 -0.01 -0.55 8.47 7.96 1t23A8 GLN 26 HA -0.06 0.05 0.36 -0.75 4.36 3.95 1t23A8 GLN 26 HB2 0.02 0.31 -0.11 -0.04 2.15 2.32 1t23A8 GLN 26 HB3 -0.01 -0.10 0.14 -0.04 2.02 2.01 1t23A8 GLN 26 HG2 0.03 0.09 0.00 -0.04 2.40 2.48 1t23A8 GLN 26 HG3 0.13 -0.21 0.09 -0.04 2.39 2.36 1t23A8 GLN 26 HE21 0.02 0.05 -0.10 -0.04 6.97 6.90 1t23A8 GLN 26 HE22 -0.11 0.01 -0.12 -0.04 7.69 7.42 1t23A8 ALA 27 H -0.10 0.49 -0.07 -0.55 8.40 8.18 1t23A8 ALA 27 HA -0.12 0.03 0.41 -0.75 4.34 3.91 1t23A8 ALA 27 HB3 -0.14 -0.03 0.00 -0.04 1.41 1.21 1t23A8 ALA 28 H -0.16 0.19 -0.86 -0.55 8.40 7.03 1t23A8 ALA 28 HA -0.14 -0.01 0.27 -0.75 4.34 3.70 1t23A8 ALA 28 HB3 -0.17 0.14 0.08 -0.04 1.41 1.41 1t23A8 LEU 29 H -0.21 0.32 -0.16 -0.55 8.37 7.77 1t23A8 LEU 29 HA -0.12 0.10 0.37 -0.75 4.35 3.94 1t23A8 LEU 29 HB2 -0.08 0.01 0.05 -0.04 1.64 1.58 1t23A8 LEU 29 HB3 -0.06 0.10 0.01 -0.04 1.64 1.65 1t23A8 LEU 29 HG -0.11 -0.05 0.00 -0.04 1.64 1.45 1t23A8 LEU 29 HD13 -0.55 0.05 -0.05 -0.04 0.93 0.34 1t23A8 LEU 29 HD23 -0.14 0.11 0.09 -0.04 0.89 0.91 1t23A8 LYS 30 H -0.09 0.30 -0.15 -0.55 8.42 7.93 1t23A8 LYS 30 HA -0.05 0.03 0.30 -0.75 4.32 3.84 1t23A8 LYS 30 HB2 -0.09 0.06 0.12 -0.04 1.87 1.92 1t23A8 LYS 30 HB3 -0.09 -0.03 -0.06 -0.04 1.79 1.56 1t23A8 LYS 30 HG2 -0.05 -0.07 -0.02 -0.04 1.46 1.28 1t23A8 LYS 30 HG3 -0.03 0.00 0.02 -0.04 1.46 1.40 1t23A8 LYS 30 HD2 -0.05 0.29 0.12 -0.04 1.69 2.01 1t23A8 LYS 30 HD3 0.01 -0.06 0.02 -0.04 1.68 1.60 1t23A8 LYS 30 HE2 0.00 -0.01 -0.10 -0.04 2.99 2.84 1t23A8 LYS 30 HE3 -0.03 -0.14 -0.12 -0.04 2.99 2.65 1t23A8 ALA 31 H -0.11 0.64 -0.43 -0.55 8.40 7.95 1t23A8 ALA 31 HA -0.14 -0.07 0.33 -0.75 4.34 3.72 1t23A8 ALA 31 HB3 -0.12 0.04 0.03 -0.04 1.41 1.31 1t23A8 ALA 32 H -0.06 0.59 -0.19 -0.55 8.40 8.19 1t23A8 ALA 32 HA -0.03 -0.34 0.46 -0.75 4.34 3.68 1t23A8 ALA 32 HB3 0.00 0.06 -0.11 -0.04 1.41 1.32 1t23A8 ASN 33 H -0.04 0.42 -0.29 -0.55 8.53 8.08 1t23A8 ASN 33 HA -0.01 -0.04 0.30 -0.75 4.76 4.25 1t23A8 ASN 33 HB2 -0.03 -0.02 0.16 -0.04 2.88 2.94 1t23A8 ASN 33 HB3 -0.04 0.10 0.14 -0.04 2.79 2.94 1t23A8 ASN 33 HD21 -0.02 0.02 -0.36 -0.04 7.03 6.62 1t23A8 ASN 33 HD22 -0.02 -0.05 -0.10 -0.04 7.74 7.53 1t23A8 ARG 34 H -0.04 0.20 -0.44 -0.55 8.46 7.62 1t23A8 ARG 34 HA -0.01 0.13 0.73 -0.75 4.34 4.43 1t23A8 ARG 34 HB2 -0.04 0.05 0.12 -0.04 1.90 1.99 1t23A8 ARG 34 HB3 -0.03 -0.05 0.07 -0.04 1.80 1.75 1t23A8 ARG 34 HG2 -0.02 0.01 -0.08 -0.04 1.67 1.54 1t23A8 ARG 34 HG3 -0.03 -0.04 -0.01 -0.04 1.67 1.55 1t23A8 ARG 34 HD2 -0.00 -0.03 -0.05 -0.04 3.22 3.10 1t23A8 ARG 34 HD3 -0.00 0.08 0.05 -0.04 3.22 3.30 1t23A8 GLY 35 H -0.06 0.17 0.16 -0.55 8.43 8.15 1t23A8 GLY 35 HA2 -0.16 0.20 0.87 -0.51 4.01 4.41 1t23A8 GLY 35 HA3 -0.15 -0.04 0.32 -0.51 4.01 3.64 1t23A8 SER 36 H -0.10 0.40 0.18 -0.55 8.46 8.39 1t23A8 SER 36 HA -0.15 0.30 0.60 -0.75 4.49 4.48 1t23A8 SER 36 HB2 -0.03 0.10 -0.98 -0.04 3.95 2.99 1t23A8 SER 36 HB3 0.01 -0.01 -0.11 -0.04 3.93 3.78 1t23A8 GLY 37 H -0.02 0.34 -0.47 -0.55 8.43 7.72 1t23A8 GLY 37 HA2 0.35 -0.04 0.99 -0.51 4.01 4.81 1t23A8 GLY 37 HA3 0.24 0.18 0.21 -0.51 4.01 4.14 1t23A8 THR 38 H 0.32 0.09 0.08 -0.55 8.28 8.22 1t23A8 THR 38 HA 0.26 0.26 0.46 -0.75 4.39 4.61 1t23A8 THR 38 HB 0.05 -0.17 -0.15 -0.04 4.32 4.01 1t23A8 THR 38 HG23 0.04 0.02 0.08 -0.04 1.22 1.32 1t23A8 LYS 39 H 0.19 0.00 -0.50 -0.55 8.42 7.57 1t23A8 LYS 39 HA 0.11 -0.07 0.31 -0.75 4.32 3.91 1t23A8 LYS 39 HB2 0.10 0.03 -0.16 -0.04 1.87 1.80 1t23A8 LYS 39 HB3 0.06 0.33 0.16 -0.04 1.79 2.29 1t23A8 LYS 39 HG2 0.02 -0.03 -0.04 -0.04 1.46 1.36 1t23A8 LYS 39 HG3 0.02 0.02 0.14 -0.04 1.46 1.60 1t23A8 LYS 39 HD2 -0.00 0.00 0.04 -0.04 1.69 1.68 1t23A8 LYS 39 HD3 0.01 0.05 0.06 -0.04 1.68 1.76 1t23A8 LYS 39 HE2 0.02 0.07 0.12 -0.04 2.99 3.16 1t23A8 LYS 39 HE3 0.01 -0.03 -0.30 -0.04 2.99 2.62 1t23A8 ALA 40 H 0.04 1.03 -0.13 -0.55 8.40 8.79 1t23A8 ALA 40 HA -0.01 0.08 0.47 -0.75 4.34 4.13 1t23A8 ALA 40 HB3 0.01 0.02 0.09 -0.04 1.41 1.48 1t23A8 ASN 41 H 0.02 -0.08 -0.75 -0.55 8.53 7.18 1t23A8 ASN 41 HA -0.04 0.29 0.60 -0.75 4.76 4.86 1t23A8 ASN 41 HB2 -0.02 -0.00 -0.12 -0.04 2.88 2.70 1t23A8 ASN 41 HB3 -0.05 -0.19 0.24 -0.04 2.79 2.76 1t23A8 ASN 41 HD21 -0.03 -0.14 -0.46 -0.04 7.03 6.36 1t23A8 ASN 41 HD22 -0.03 0.05 -0.12 -0.04 7.74 7.60 1t23A8 PRO 42 HA 0.20 -0.03 0.82 -0.51 4.44 4.93 1t23A8 PRO 42 HB2 -0.02 0.18 -0.06 -0.04 2.28 2.34 1t23A8 PRO 42 HB3 0.26 -0.37 0.08 -0.04 2.02 1.95 1t23A8 PRO 42 HG2 -0.52 0.09 -0.06 -0.04 2.03 1.50 1t23A8 PRO 42 HG3 -0.06 0.09 0.08 -0.04 2.03 2.10 1t23A8 PRO 42 HD2 -0.18 0.16 0.08 -0.04 3.68 3.69 1t23A8 PRO 42 HD3 -0.08 0.35 -0.69 -0.04 3.65 3.19 1t23A8 ASP 43 H 0.58 0.30 0.09 -0.55 8.40 8.83 1t23A8 ASP 43 HA 0.16 0.08 0.34 -0.75 4.63 4.46 1t23A8 ASP 43 HB2 0.09 -0.35 -1.12 -0.04 2.71 1.28 1t23A8 ASP 43 HB3 0.18 0.26 -1.03 -0.04 2.70 2.06 1t23A8 ILE 44 H 0.27 0.21 0.11 -0.55 8.25 8.29 1t23A8 ILE 44 HA 0.27 -0.03 0.77 -0.75 4.18 4.44 1t23A8 ILE 44 HB 0.16 -0.02 -0.00 -0.04 1.89 1.98 1t23A8 ILE 44 HG12 0.12 -0.01 -0.18 -0.04 1.49 1.37 1t23A8 ILE 44 HG13 0.09 -0.05 -0.01 -0.04 1.21 1.21 1t23A8 ILE 44 HG23 0.26 0.00 0.04 -0.04 0.93 1.18 1t23A8 ILE 44 HD13 0.11 0.06 0.20 -0.04 0.88 1.20 1t23A8 ILE 45 H 0.17 0.62 0.59 -0.55 8.25 9.08 1t23A8 ILE 45 HA 0.14 0.04 0.88 -0.75 4.18 4.49 1t23A8 ILE 45 HB 0.15 -0.12 -0.94 -0.04 1.89 0.94 1t23A8 ILE 45 HG12 0.03 -0.00 -0.18 -0.04 1.49 1.30 1t23A8 ILE 45 HG13 0.11 -0.06 -0.39 -0.04 1.21 0.84 1t23A8 ILE 45 HG23 0.21 -0.01 -0.03 -0.04 0.93 1.06 1t23A8 ILE 45 HD13 0.08 -0.03 -0.16 -0.04 0.88 0.73 1t23A8 ARG 46 H 0.11 0.19 0.12 -0.55 8.46 8.33 1t23A8 ARG 46 HA 0.16 0.22 0.84 -0.75 4.34 4.82 1t23A8 ARG 46 HB2 0.09 0.01 0.20 -0.04 1.90 2.15 1t23A8 ARG 46 HB3 0.09 -0.03 0.21 -0.04 1.80 2.03 1t23A8 ARG 46 HG2 0.08 -0.02 -0.01 -0.04 1.67 1.67 1t23A8 ARG 46 HG3 0.08 0.01 -0.00 -0.04 1.67 1.72 1t23A8 ARG 46 HD2 0.06 -0.00 0.03 -0.04 3.22 3.26 1t23A8 ARG 46 HD3 0.05 -0.02 -0.01 -0.04 3.22 3.19 1t23A8 LEU 47 H 0.32 0.68 0.26 -0.55 8.37 9.08 1t23A8 LEU 47 HA 0.06 0.18 0.60 -0.75 4.35 4.44 1t23A8 LEU 47 HB2 -0.48 0.05 0.08 -0.04 1.64 1.25 1t23A8 LEU 47 HB3 -0.40 -0.06 0.17 -0.04 1.64 1.31 1t23A8 LEU 47 HG -0.17 -0.04 -0.16 -0.04 1.64 1.24 1t23A8 LEU 47 HD13 -0.61 -0.01 -0.11 -0.04 0.93 0.16 1t23A8 LEU 47 HD23 0.19 0.09 -0.13 -0.04 0.89 0.99 1t23A8 ARG 48 H 0.12 0.38 0.34 -0.55 8.46 8.75 1t23A8 ARG 48 HA 0.24 0.17 0.63 -0.75 4.34 4.62 1t23A8 ARG 48 HB2 0.08 -0.03 0.13 -0.04 1.90 2.04 1t23A8 ARG 48 HB3 0.12 -0.14 0.05 -0.04 1.80 1.79 1t23A8 ARG 48 HG2 0.08 -0.07 -0.05 -0.04 1.67 1.59 1t23A8 ARG 48 HG3 0.10 0.27 -0.14 -0.04 1.67 1.86 1t23A8 ARG 48 HD2 0.06 0.02 -0.35 -0.04 3.22 2.90 1t23A8 ARG 48 HD3 0.05 -0.08 -0.06 -0.04 3.22 3.09 1t23A8 GLU 49 H 0.05 0.70 0.26 -0.55 8.60 9.07 1t23A8 GLU 49 HA -0.01 0.02 0.69 -0.75 4.29 4.24 1t23A8 GLU 49 HB2 -0.17 -0.03 -0.29 -0.04 2.09 1.55 1t23A8 GLU 49 HB3 -0.13 -0.03 0.04 -0.04 1.99 1.83 1t23A8 GLU 49 HG2 -0.07 -0.00 0.03 -0.04 2.34 2.25 1t23A8 GLU 49 HG3 -0.05 0.07 0.14 -0.04 2.34 2.45 1t23A8 ARG 50 H -0.00 0.09 0.13 -0.55 8.46 8.13 1t23A8 ARG 50 HA 0.01 0.15 0.53 -0.75 4.34 4.28 1t23A8 ARG 50 HB2 0.00 -0.02 0.15 -0.04 1.90 1.99 1t23A8 ARG 50 HB3 0.01 0.02 0.13 -0.04 1.80 1.91 1t23A8 ARG 50 HG2 -0.01 -0.04 -0.01 -0.04 1.67 1.57 1t23A8 ARG 50 HG3 -0.00 0.01 -0.12 -0.04 1.67 1.51 1t23A8 ARG 50 HD2 0.00 0.01 0.01 -0.04 3.22 3.21 1t23A8 ARG 50 HD3 0.00 0.01 0.05 -0.04 3.22 3.24 1t23A8 GLY 51 H -0.00 0.13 0.09 -0.55 8.43 8.11 1t23A8 GLY 51 HA2 -0.01 -0.02 0.40 -0.51 4.01 3.88 1t23A8 GLY 51 HA3 -0.02 0.14 0.67 -0.51 4.01 4.29 1t23A8 THR 52 H -0.03 0.44 -0.58 -0.55 8.28 7.56 1t23A8 THR 52 HA -0.01 0.15 0.77 -0.75 4.39 4.55 1t23A8 THR 52 HB -0.04 -0.08 0.04 -0.04 4.32 4.20 1t23A8 THR 52 HG23 -0.03 -0.01 -0.09 -0.04 1.22 1.05 1t23A8 LYS 53 H -0.00 0.08 0.09 -0.55 8.42 8.04 1t23A8 LYS 53 HA 0.03 0.14 0.59 -0.75 4.32 4.33 1t23A8 LYS 53 HB2 0.02 -0.10 0.18 -0.04 1.87 1.93 1t23A8 LYS 53 HB3 0.04 0.02 -0.35 -0.04 1.79 1.46 1t23A8 LYS 53 HG2 0.02 0.05 -0.10 -0.04 1.46 1.40 1t23A8 LYS 53 HG3 0.02 -0.01 -0.04 -0.04 1.46 1.39 1t23A8 LYS 53 HD2 0.04 -0.04 -0.23 -0.04 1.69 1.42 1t23A8 LYS 53 HD3 0.03 0.00 -0.09 -0.04 1.68 1.59 1t23A8 LYS 53 HE2 0.03 -0.01 -0.13 -0.04 2.99 2.84 1t23A8 LYS 53 HE3 0.04 0.02 -0.03 -0.04 2.99 2.97 1t23A8 LYS 54 H 0.04 0.37 0.07 -0.55 8.42 8.34 1t23A8 LYS 54 HA 0.20 0.15 0.88 -0.75 4.32 4.79 1t23A8 LYS 54 HB2 -0.09 0.07 -0.15 -0.04 1.87 1.65 1t23A8 LYS 54 HB3 -0.13 -0.06 0.04 -0.04 1.79 1.60 1t23A8 LYS 54 HG2 -0.31 0.04 0.14 -0.04 1.46 1.29 1t23A8 LYS 54 HG3 -0.19 -0.07 -0.15 -0.04 1.46 1.02 1t23A8 LYS 54 HD2 -0.64 -0.08 -0.04 -0.04 1.69 0.89 1t23A8 LYS 54 HD3 -1.92 0.19 0.01 -0.04 1.68 -0.08 1t23A8 LYS 54 HE2 -0.31 -0.06 -0.01 -0.04 2.99 2.57 1t23A8 LYS 54 HE3 -0.24 -0.09 -0.08 -0.04 2.99 2.54 1t23A8 VAL 55 H 0.27 0.84 0.39 -0.55 8.24 9.19 1t23A8 VAL 55 HA 0.19 0.09 0.80 -0.75 4.13 4.46 1t23A8 VAL 55 HB 0.11 -0.08 -0.08 -0.04 2.12 2.03 1t23A8 VAL 55 HG13 0.09 -0.05 -0.21 -0.04 0.97 0.76 1t23A8 VAL 55 HG23 0.08 0.03 -0.05 -0.04 0.95 0.98 1t23A8 HIS 56 H 0.21 0.17 -0.02 -0.55 8.41 8.21 1t23A8 HIS 56 HA 0.06 -0.03 0.70 -0.75 4.63 4.60 1t23A8 HIS 56 HB2 -0.11 0.03 0.05 -0.04 3.26 3.20 1t23A8 HIS 56 HB3 -0.05 0.24 0.00 -0.04 3.20 3.35 1t23A8 HIS 56 HD2 -0.23 0.11 -0.05 -0.04 6.97 6.76 1t23A8 HIS 56 HE1 0.05 -0.03 -0.13 -0.04 7.75 7.59 1t23A8 VAL 57 H -0.01 0.44 -0.01 -0.55 8.24 8.11 1t23A8 VAL 57 HA 0.12 0.20 1.11 -0.75 4.13 4.81 1t23A8 VAL 57 HB -0.05 -0.08 -0.04 -0.04 2.12 1.91 1t23A8 VAL 57 HG13 0.00 -0.03 -0.08 -0.04 0.97 0.82 1t23A8 VAL 57 HG23 0.05 -0.04 -0.14 -0.04 0.95 0.78 1t23A8 PHE 58 H 0.18 0.62 0.24 -0.55 8.34 8.83 1t23A8 PHE 58 HA -0.18 0.35 0.92 -0.75 4.62 4.97 1t23A8 PHE 58 HB2 -0.87 -0.07 -0.19 -0.04 3.15 1.98 1t23A8 PHE 58 HB3 -0.12 -0.02 -0.10 -0.04 3.06 2.79 1t23A8 PHE 58 HD2 -0.38 -0.12 -0.25 -0.04 7.28 6.49 1t23A8 PHE 58 HE2 -0.14 0.05 -0.13 -0.04 7.38 7.11 1t23A8 PHE 58 HZ -0.10 -0.09 -0.12 -0.04 7.32 6.97 1t23A8 LYS 59 H -0.03 0.30 0.30 -0.55 8.42 8.45 1t23A8 LYS 59 HA 0.03 0.12 1.15 -0.75 4.32 4.86 1t23A8 LYS 59 HB2 -1.15 -0.20 0.08 -0.04 1.87 0.55 1t23A8 LYS 59 HB3 0.25 0.14 -0.16 -0.04 1.79 1.98 1t23A8 LYS 59 HG2 0.09 0.07 -0.30 -0.04 1.46 1.28 1t23A8 LYS 59 HG3 -0.14 -0.03 -0.21 -0.04 1.46 1.04 1t23A8 LYS 59 HD2 0.24 -0.03 -0.07 -0.04 1.69 1.78 1t23A8 LYS 59 HD3 0.45 0.03 -0.10 -0.04 1.68 2.02 1t23A8 LYS 59 HE2 0.04 0.03 -0.15 -0.04 2.99 2.88 1t23A8 LYS 59 HE3 -0.00 -0.04 -0.10 -0.04 2.99 2.81 1t23A8 ALA 60 H -0.05 0.41 0.25 -0.55 8.40 8.46 1t23A8 ALA 60 HA -0.32 0.57 1.14 -0.75 4.34 4.98 1t23A8 ALA 60 HB3 0.01 -0.00 -0.02 -0.04 1.41 1.35 1t23A8 TRP 61 H -0.16 0.56 0.10 -0.55 7.97 7.92 1t23A8 TRP 61 HA 0.09 0.04 0.79 -0.75 4.62 4.78 1t23A8 TRP 61 HB2 0.26 -0.05 -0.00 -0.04 3.23 3.40 1t23A8 TRP 61 HB3 0.12 -0.00 0.10 -0.04 3.23 3.41 1t23A8 TRP 61 HD1 0.12 0.22 -0.41 -0.04 7.22 7.11 1t23A8 TRP 61 HE1 0.11 0.37 0.01 -0.04 10.20 10.64 1t23A8 TRP 61 HE3 0.48 -0.01 -0.15 -0.04 7.59 7.87 1t23A8 TRP 61 HZ2 0.06 -0.01 -0.34 -0.04 7.44 7.11 1t23A8 TRP 61 HZ3 -0.11 0.01 -0.11 -0.04 7.13 6.88 1t23A8 TRP 61 HH2 -0.00 0.01 -0.11 -0.04 7.19 7.05 1t23A8 LYS 62 H 0.18 0.12 0.06 -0.55 8.42 8.23 1t23A8 LYS 62 HA -0.04 0.22 0.92 -0.75 4.32 4.66 1t23A8 LYS 62 HB2 0.05 0.13 -0.14 -0.04 1.87 1.86 1t23A8 LYS 62 HB3 0.00 -0.08 0.20 -0.04 1.79 1.87 1t23A8 LYS 62 HG2 -0.04 0.03 -0.09 -0.04 1.46 1.32 1t23A8 LYS 62 HG3 0.00 0.17 0.02 -0.04 1.46 1.61 1t23A8 LYS 62 HD2 -0.01 -0.00 0.01 -0.04 1.69 1.64 1t23A8 LYS 62 HD3 -0.04 -0.08 0.06 -0.04 1.68 1.59 1t23A8 LYS 62 HE2 -0.04 -0.08 -0.08 -0.04 2.99 2.75 1t23A8 LYS 62 HE3 -0.07 0.06 -0.29 -0.04 2.99 2.65 1t23A8 GLU 63 H -0.40 0.39 0.38 -0.55 8.60 8.43 1t23A8 GLU 63 HA -0.32 0.06 0.51 -0.75 4.29 3.78 1t23A8 GLU 63 HB2 -2.35 -0.15 -0.25 -0.04 2.09 -0.70 1t23A8 GLU 63 HB3 -1.17 -0.00 0.01 -0.04 1.99 0.79 1t23A8 GLU 63 HG2 -0.19 0.04 0.28 -0.04 2.34 2.43 1t23A8 GLU 63 HG3 -0.20 0.03 -0.12 -0.04 2.34 2.01 1t23A8 ILE 64 H -0.08 0.11 0.12 -0.55 8.25 7.85 1t23A8 ILE 64 HA 0.06 0.26 0.59 -0.75 4.18 4.33 1t23A8 ILE 64 HB 0.16 -0.02 0.18 -0.04 1.89 2.16 1t23A8 ILE 64 HG12 0.03 -0.00 0.01 -0.04 1.49 1.48 1t23A8 ILE 64 HG13 -0.01 -0.10 0.10 -0.04 1.21 1.16 1t23A8 ILE 64 HG23 0.08 0.05 -0.31 -0.04 0.93 0.71 1t23A8 ILE 64 HD13 0.05 0.01 0.06 -0.04 0.88 0.96 1t23A8 VAL 65 H 0.21 0.28 0.20 -0.55 8.24 8.38 1t23A8 VAL 65 HA 0.24 0.07 0.68 -0.75 4.13 4.36 1t23A8 VAL 65 HB 0.14 0.09 0.19 -0.04 2.12 2.49 1t23A8 VAL 65 HG13 0.12 -0.02 0.07 -0.04 0.97 1.10 1t23A8 VAL 65 HG23 0.28 0.04 -0.04 -0.04 0.95 1.19 1t23A8 ASP 66 H 0.07 0.10 0.18 -0.55 8.40 8.20 1t23A8 ASP 66 HA 0.05 0.06 0.82 -0.75 4.63 4.81 1t23A8 ASP 66 HB2 0.03 0.01 -0.06 -0.04 2.71 2.65 1t23A8 ASP 66 HB3 0.02 -0.03 0.03 -0.04 2.70 2.68 1t23A8 ALA 67 H 0.03 0.12 -0.30 -0.55 8.40 7.70 1t23A8 ALA 67 HA 0.04 -0.02 0.48 -0.75 4.34 4.08 1t23A8 ALA 67 HB3 0.02 -0.03 0.19 -0.04 1.41 1.55 1t23A8 PRO 68 HA 0.03 0.15 0.48 -0.51 4.44 4.58 1t23A8 PRO 68 HB2 0.07 -0.12 0.17 -0.04 2.28 2.36 1t23A8 PRO 68 HB3 0.02 0.06 0.10 -0.04 2.02 2.16 1t23A8 PRO 68 HG2 0.29 0.03 -0.02 -0.04 2.03 2.29 1t23A8 PRO 68 HG3 0.12 0.13 0.15 -0.04 2.03 2.40 1t23A8 PRO 68 HD2 0.08 -0.03 0.14 -0.04 3.68 3.83 1t23A8 PRO 68 HD3 0.08 0.54 0.52 -0.04 3.65 4.75 1t23A8 LYS 69 H 0.04 0.18 0.09 -0.55 8.42 8.17 1t23A8 LYS 69 HA 0.02 0.05 0.42 -0.75 4.32 4.06 1t23A8 LYS 69 HB2 0.03 0.00 0.19 -0.04 1.87 2.05 1t23A8 LYS 69 HB3 0.04 0.04 0.24 -0.04 1.79 2.06 1t23A8 LYS 69 HG2 0.01 0.02 0.06 -0.04 1.46 1.51 1t23A8 LYS 69 HG3 0.02 0.00 0.05 -0.04 1.46 1.49 1t23A8 LYS 69 HD2 0.01 0.02 -0.02 -0.04 1.69 1.65 1t23A8 LYS 69 HD3 0.01 -0.03 0.04 -0.04 1.68 1.67 1t23A8 LYS 69 HE2 0.00 0.01 0.01 -0.04 2.99 2.97 1t23A8 LYS 69 HE3 0.00 0.01 0.01 -0.04 2.99 2.96 1t23A8 ASN 70 H 0.03 0.91 0.14 -0.55 8.53 9.07 1t23A8 ASN 70 HA -0.02 0.13 0.51 -0.75 4.76 4.63 1t23A8 ASN 70 HB2 0.01 0.07 -0.01 -0.04 2.88 2.91 1t23A8 ASN 70 HB3 -0.03 -0.04 -0.18 -0.04 2.79 2.50 1t23A8 ASN 70 HD21 -0.19 -0.19 -0.20 -0.04 7.03 6.40 1t23A8 ASN 70 HD22 -0.62 0.02 -0.05 -0.04 7.74 7.05 1t23A8 ARG 71 H 0.01 0.08 -0.01 -0.55 8.46 7.99 1t23A8 ARG 71 HA 0.01 0.04 0.25 -0.75 4.34 3.89 1t23A8 ARG 71 HB2 0.02 0.01 0.17 -0.04 1.90 2.06 1t23A8 ARG 71 HB3 0.01 0.01 0.06 -0.04 1.80 1.84 1t23A8 ARG 71 HG2 0.01 0.02 -0.15 -0.04 1.67 1.51 1t23A8 ARG 71 HG3 0.01 -0.12 -0.59 -0.04 1.67 0.92 1t23A8 ARG 71 HD2 0.01 0.06 -0.17 -0.04 3.22 3.08 1t23A8 ARG 71 HD3 -0.00 0.12 -0.48 -0.04 3.22 2.81 1t23A8 PRO 72 HA 0.09 0.09 0.62 -0.51 4.44 4.73 1t23A8 PRO 72 HB2 0.05 0.00 -0.59 -0.04 2.28 1.71 1t23A8 PRO 72 HB3 0.02 0.11 -0.06 -0.04 2.02 2.05 1t23A8 PRO 72 HG2 0.02 -0.05 0.08 -0.04 2.03 2.03 1t23A8 PRO 72 HG3 0.01 0.02 -0.04 -0.04 2.03 1.97 1t23A8 PRO 72 HD2 0.01 0.15 0.05 -0.04 3.68 3.85 1t23A8 PRO 72 HD3 0.01 -0.10 -0.01 -0.04 3.65 3.51 1t23A8 ALA 73 H 0.16 0.19 0.10 -0.55 8.40 8.31 1t23A8 ALA 73 HA -0.09 0.16 0.53 -0.75 4.34 4.19 1t23A8 ALA 73 HB3 -0.25 0.01 0.03 -0.04 1.41 1.16 1t23A8 TRP 74 H 0.39 -0.02 -0.03 -0.55 7.97 7.76 1t23A8 TRP 74 HA -0.02 0.13 0.53 -0.75 4.62 4.51 1t23A8 TRP 74 HB2 -0.03 -0.01 0.03 -0.04 3.23 3.17 1t23A8 TRP 74 HB3 -0.02 0.05 0.03 -0.04 3.23 3.24 1t23A8 TRP 74 HD1 -0.03 -0.12 0.10 -0.04 7.22 7.13 1t23A8 TRP 74 HE1 -0.02 0.03 0.00 -0.04 10.20 10.17 1t23A8 TRP 74 HE3 -0.02 0.03 0.00 -0.04 7.59 7.56 1t23A8 TRP 74 HZ2 -0.01 0.01 -0.02 -0.04 7.44 7.38 1t23A8 TRP 74 HZ3 -0.01 0.01 -0.01 -0.04 7.13 7.07 1t23A8 TRP 74 HH2 -0.01 0.00 -0.01 -0.04 7.19 7.12 1t23A8 MET 75 H 0.18 -0.09 -0.37 -0.55 8.47 7.65 1t23A8 MET 75 HA 0.06 0.14 0.42 -0.75 4.52 4.39 1t23A8 MET 75 HB2 0.11 -0.15 -0.46 -0.04 2.15 1.61 1t23A8 MET 75 HB3 0.04 0.01 -0.00 -0.04 2.03 2.03 1t23A8 MET 75 HG2 0.04 0.03 0.00 -0.04 2.63 2.66 1t23A8 MET 75 HG3 0.07 0.20 0.17 -0.04 2.56 2.96 1t23A8 MET 75 HE3 0.07 -0.02 -0.06 -0.04 2.10 2.05 1t23A8 PRO 76 HA 0.02 0.09 0.50 -0.51 4.44 4.54 1t23A8 PRO 76 HB2 0.02 -0.14 0.16 -0.04 2.28 2.27 1t23A8 PRO 76 HB3 0.01 0.13 0.13 -0.04 2.02 2.26 1t23A8 PRO 76 HG2 0.01 0.02 0.00 -0.04 2.03 2.02 1t23A8 PRO 76 HG3 0.01 0.09 0.05 -0.04 2.03 2.13 1t23A8 PRO 76 HD2 0.02 0.14 0.07 -0.04 3.68 3.87 1t23A8 PRO 76 HD3 0.02 0.20 -0.05 -0.04 3.65 3.78 1t23A8 GLU 77 H 0.02 0.07 0.14 -0.55 8.60 8.29 1t23A8 GLU 77 HA 0.03 0.30 0.55 -0.75 4.29 4.41 1t23A8 GLU 77 HB2 0.04 -0.06 0.08 -0.04 2.09 2.11 1t23A8 GLU 77 HB3 0.07 0.00 -0.16 -0.04 1.99 1.86 1t23A8 GLU 77 HG2 -0.02 -0.05 -0.09 -0.04 2.34 2.14 1t23A8 GLU 77 HG3 0.02 0.03 -0.01 -0.04 2.34 2.34 1t23A8 LYS 78 H 0.03 0.11 -0.57 -0.55 8.42 7.44 1t23A8 LYS 78 HA 0.04 0.22 0.82 -0.75 4.32 4.65 1t23A8 LYS 78 HB2 0.02 -0.04 0.18 -0.04 1.87 1.99 1t23A8 LYS 78 HB3 0.02 0.08 0.24 -0.04 1.79 2.09 1t23A8 LYS 78 HG2 0.03 0.09 0.07 -0.04 1.46 1.61 1t23A8 LYS 78 HG3 0.03 -0.15 0.13 -0.04 1.46 1.43 1t23A8 LYS 78 HD2 0.01 0.01 0.08 -0.04 1.69 1.75 1t23A8 LYS 78 HD3 0.01 0.02 0.04 -0.04 1.68 1.72 1t23A8 LYS 78 HE2 0.01 0.02 -0.00 -0.04 2.99 2.98 1t23A8 LYS 78 HE3 0.01 0.01 0.02 -0.04 2.99 2.98 1t23A8 ILE 79 H 0.06 0.70 -0.16 -0.55 8.25 8.30 1t23A8 ILE 79 HA 0.03 0.00 0.34 -0.75 4.18 3.81 1t23A8 ILE 79 HB 0.02 0.14 0.02 -0.04 1.89 2.03 1t23A8 ILE 79 HG12 0.02 0.17 -0.74 -0.04 1.49 0.89 1t23A8 ILE 79 HG13 0.02 -0.21 0.02 -0.04 1.21 0.99 1t23A8 ILE 79 HG23 0.03 -0.04 -0.71 -0.04 0.93 0.17 1t23A8 ILE 79 HD13 0.01 -0.00 -0.11 -0.04 0.88 0.74 1t23A8 SER 80 H 0.02 0.13 0.05 -0.55 8.46 8.12 1t23A8 SER 80 HA 0.01 -0.06 0.40 -0.75 4.49 4.08 1t23A8 SER 80 HB2 0.01 -0.02 0.11 -0.04 3.95 4.01 1t23A8 SER 80 HB3 0.00 0.01 0.18 -0.04 3.93 4.08 1t23A8 LYS 81 H -0.05 0.31 -0.25 -0.55 8.42 7.87 1t23A8 LYS 81 HA -0.03 0.07 0.39 -0.75 4.32 3.99 1t23A8 LYS 81 HB2 0.01 -0.02 -0.80 -0.04 1.87 1.03 1t23A8 LYS 81 HB3 0.00 0.08 -0.02 -0.04 1.79 1.82 1t23A8 LYS 81 HG2 -0.01 -0.05 0.06 -0.04 1.46 1.42 1t23A8 LYS 81 HG3 0.00 0.15 -0.09 -0.04 1.46 1.48 1t23A8 LYS 81 HD2 0.01 0.04 -0.22 -0.04 1.69 1.48 1t23A8 LYS 81 HD3 -0.00 -0.02 -0.13 -0.04 1.68 1.49 1t23A8 LYS 81 HE2 0.01 -0.02 -0.07 -0.04 2.99 2.87 1t23A8 LYS 81 HE3 0.01 -0.01 -0.11 -0.04 2.99 2.84 1t23A8 PRO 82 HA -0.03 0.03 0.93 -0.51 4.44 4.86 1t23A8 PRO 82 HB2 -0.01 0.00 0.01 -0.04 2.28 2.24 1t23A8 PRO 82 HB3 -0.00 0.03 -0.21 -0.04 2.02 1.79 1t23A8 PRO 82 HG2 -0.03 -0.08 -0.04 -0.04 2.03 1.85 1t23A8 PRO 82 HG3 -0.03 -0.07 0.07 -0.04 2.03 1.96 1t23A8 PRO 82 HD2 -0.01 0.07 0.07 -0.04 3.68 3.77 1t23A8 PRO 82 HD3 -0.02 0.09 0.13 -0.04 3.65 3.81 1t23A8 PHE 83 H 0.05 -0.10 -0.34 -0.55 8.34 7.40 1t23A8 PHE 83 HA 0.02 0.07 0.33 -0.75 4.62 4.28 1t23A8 PHE 83 HB2 0.43 -0.15 -0.01 -0.04 3.15 3.38 1t23A8 PHE 83 HB3 -0.04 0.01 -0.13 -0.04 3.06 2.86 1t23A8 PHE 83 HD2 0.36 0.01 -0.19 -0.04 7.28 7.42 1t23A8 PHE 83 HE2 0.12 0.16 -0.61 -0.04 7.38 7.01 1t23A8 PHE 83 HZ 0.10 0.02 -0.12 -0.04 7.32 7.28 1t23A8 VAL 84 H 0.06 0.08 0.09 -0.55 8.24 7.92 1t23A8 VAL 84 HA -0.14 0.70 1.01 -0.75 4.13 4.96 1t23A8 VAL 84 HB 0.25 -0.03 0.02 -0.04 2.12 2.32 1t23A8 VAL 84 HG13 -0.06 0.07 -0.24 -0.04 0.97 0.69 1t23A8 VAL 84 HG23 0.12 0.00 0.12 -0.04 0.95 1.15 1t23A8 LYS 85 H -0.49 0.26 0.23 -0.55 8.42 7.86 1t23A8 LYS 85 HA -0.27 0.07 0.59 -0.75 4.32 3.96 1t23A8 LYS 85 HB2 -0.40 -0.02 0.15 -0.04 1.87 1.56 1t23A8 LYS 85 HB3 -0.21 0.03 -0.02 -0.04 1.79 1.55 1t23A8 LYS 85 HG2 0.03 0.02 -0.03 -0.04 1.46 1.44 1t23A8 LYS 85 HG3 -0.12 0.02 0.05 -0.04 1.46 1.36 1t23A8 LYS 85 HD2 -0.40 -0.06 -0.08 -0.04 1.69 1.11 1t23A8 LYS 85 HD3 0.27 0.03 -0.06 -0.04 1.68 1.88 1t23A8 LYS 85 HE2 -0.08 0.02 -0.02 -0.04 2.99 2.87 1t23A8 LYS 85 HE3 -0.17 -0.00 -0.14 -0.04 2.99 2.64 1t23A8 LYS 86 H -0.47 0.11 0.20 -0.55 8.42 7.71 1t23A8 LYS 86 HA -3.18 0.20 0.80 -0.75 4.32 1.39 1t23A8 LYS 86 HB2 -0.47 0.01 0.06 -0.04 1.87 1.43 1t23A8 LYS 86 HB3 -0.53 0.06 0.06 -0.04 1.79 1.34 1t23A8 LYS 86 HG2 -0.31 -0.02 0.26 -0.04 1.46 1.35 1t23A8 LYS 86 HG3 -0.18 -0.05 0.15 -0.04 1.46 1.34 1t23A8 LYS 86 HD2 -0.07 -0.06 0.10 -0.04 1.69 1.62 1t23A8 LYS 86 HD3 -0.13 0.15 0.17 -0.04 1.68 1.82 1t23A8 LYS 86 HE2 -0.10 0.02 0.09 -0.04 2.99 2.96 1t23A8 LYS 86 HE3 -0.18 -0.06 0.14 -0.04 2.99 2.84 1t23A8 GLU 87 H -0.68 0.60 0.32 -0.55 8.60 8.29 1t23A8 GLU 87 HA -0.19 0.03 0.69 -0.75 4.29 4.06 1t23A8 GLU 87 HB2 -0.15 0.17 0.02 -0.04 2.09 2.09 1t23A8 GLU 87 HB3 -0.09 -0.07 0.10 -0.04 1.99 1.89 1t23A8 GLU 87 HG2 -0.07 -0.02 -0.07 -0.04 2.34 2.14 1t23A8 GLU 87 HG3 -0.14 -0.01 -0.12 -0.04 2.34 2.04 1t23A8 ARG 88 H -0.07 0.03 0.16 -0.55 8.46 8.02 1t23A8 ARG 88 HA -0.03 0.03 0.34 -0.75 4.34 3.92 1t23A8 ARG 88 HB2 -0.01 -0.04 0.11 -0.04 1.90 1.91 1t23A8 ARG 88 HB3 0.00 0.06 0.02 -0.04 1.80 1.84 1t23A8 ARG 88 HG2 -0.04 -0.03 0.12 -0.04 1.67 1.68 1t23A8 ARG 88 HG3 -0.01 0.00 0.05 -0.04 1.67 1.67 1t23A8 ARG 88 HD2 -0.01 0.00 0.11 -0.04 3.22 3.28 1t23A8 ARG 88 HD3 -0.03 0.01 0.03 -0.04 3.22 3.19 1t23A8 ILE 89 H 0.02 0.16 0.21 -0.55 8.25 8.09 1t23A8 ILE 89 HA 0.07 0.05 0.69 -0.75 4.18 4.23 1t23A8 ILE 89 HB 0.04 -0.04 0.06 -0.04 1.89 1.92 1t23A8 ILE 89 HG12 -0.02 -0.25 0.03 -0.04 1.49 1.21 1t23A8 ILE 89 HG13 0.04 0.20 -0.32 -0.04 1.21 1.09 1t23A8 ILE 89 HG23 0.07 0.05 0.13 -0.04 0.93 1.13 1t23A8 ILE 89 HD13 0.07 0.01 -0.07 -0.04 0.88 0.85 1t23A8 GLU 90 H 0.10 0.78 0.14 -0.55 8.60 9.08 1t23A8 GLU 90 HA 0.06 0.12 0.75 -0.75 4.29 4.47 1t23A8 GLU 90 HB2 0.07 -0.07 -0.21 -0.04 2.09 1.83 1t23A8 GLU 90 HB3 0.07 -0.03 -0.16 -0.04 1.99 1.82 1t23A8 GLU 90 HG2 0.04 0.12 -0.12 -0.04 2.34 2.34 1t23A8 GLU 90 HG3 0.04 -0.04 -0.09 -0.04 2.34 2.20 1t23A8 LYS 91 H 0.07 0.21 0.15 -0.55 8.42 8.31 1t23A8 LYS 91 HA 0.17 0.13 0.79 -0.75 4.32 4.66 1t23A8 LYS 91 HB2 0.11 -0.10 -0.26 -0.04 1.87 1.58 1t23A8 LYS 91 HB3 0.09 0.10 0.03 -0.04 1.79 1.97 1t23A8 LYS 91 HG2 0.38 -0.01 0.26 -0.04 1.46 2.05 1t23A8 LYS 91 HG3 0.21 -0.05 0.04 -0.04 1.46 1.62 1t23A8 LYS 91 HD2 0.11 0.07 0.07 -0.04 1.69 1.91 1t23A8 LYS 91 HD3 0.21 -0.06 0.05 -0.04 1.68 1.83 1t23A8 LYS 91 HE2 0.10 -0.04 0.04 -0.04 2.99 3.04 1t23A8 LYS 91 HE3 0.08 -0.11 0.01 -0.04 2.99 2.93 1t23A8 LEU 92 H 0.07 0.60 0.40 -0.55 8.37 8.90 1t23A8 LEU 92 HA 0.03 0.01 0.53 -0.75 4.35 4.17 1t23A8 LEU 92 HB2 0.01 -0.11 0.24 -0.04 1.64 1.74 1t23A8 LEU 92 HB3 0.01 0.03 0.32 -0.04 1.64 1.96 1t23A8 LEU 92 HG 0.02 0.06 -0.35 -0.04 1.64 1.33 1t23A8 LEU 92 HD13 -0.01 -0.03 -0.01 -0.04 0.93 0.84 1t23A8 LEU 92 HD23 -0.04 0.05 0.01 -0.04 0.89 0.87 1t23A8 GLU 93 H 0.02 0.05 0.11 -0.55 8.60 8.23 1t23A8 GLU 93 HA 0.02 0.14 0.27 -0.75 4.29 3.97 1t23A8 GLU 93 HB2 0.01 -0.04 0.16 -0.04 2.09 2.18 1t23A8 GLU 93 HB3 0.01 0.02 0.10 -0.04 1.99 2.08 1t23A8 GLU 93 HG2 0.01 -0.01 0.05 -0.04 2.34 2.35 1t23A8 GLU 93 HG3 0.02 0.04 0.07 -0.04 2.34 2.42