============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. HIS 7 0.900 3.988 -11.753 0.144 -99.200 -91.000 PHE 12 1.000 9.814 -3.862 1.566 -99.200 -91.000 TYR 36 0.840 -18.286 -15.777 -1.201 -99.200 -91.000 TYR 45 0.840 -5.065 3.505 2.134 -99.200 -91.000 PHE 53 1.000 11.285 4.591 1.794 -99.200 -91.000 PHE 62 1.000 -7.253 11.689 -3.646 -99.200 -91.000 TYR 64 0.840 -8.320 4.262 -6.313 -99.200 -91.000 TYR 84 0.840 0.454 4.238 3.277 -99.200 -91.000 HIS 97 0.900 -6.062 -0.958 -7.796 -99.200 -91.000 PHE 103 1.000 6.876 -3.312 0.338 -99.200 -91.000 TRP 107 1.040 9.755 3.538 6.314 -99.200 -91.000 TRP6 107 1.020 10.778 5.345 7.409 -99.200 -91.000 HIS 120 0.900 19.713 -2.567 -4.877 -99.200 -91.000 TYR 122 0.840 11.291 -2.062 -9.669 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2tmpA44 CYS 1 H -0.01 0.00 0.13 -0.55 8.50 8.08 2tmpA44 CYS 1 HA -0.02 -0.15 0.27 -0.75 4.58 3.92 2tmpA44 CYS 1 HB2 -0.02 -0.01 0.02 -0.04 2.97 2.91 2tmpA44 CYS 1 HB3 -0.04 -0.01 0.08 -0.04 2.97 2.96 2tmpA44 SER 2 H -0.03 0.07 0.14 -0.55 8.46 8.09 2tmpA44 SER 2 HA -0.01 0.08 0.40 -0.75 4.49 4.21 2tmpA44 SER 2 HB2 -0.03 -0.02 0.12 -0.04 3.95 3.99 2tmpA44 SER 2 HB3 -0.02 0.03 0.15 -0.04 3.93 4.04 2tmpA44 CYS 3 H 0.01 0.18 0.25 -0.55 8.50 8.39 2tmpA44 CYS 3 HA 0.01 0.09 0.80 -0.75 4.58 4.73 2tmpA44 CYS 3 HB2 0.02 0.06 -0.09 -0.04 2.97 2.92 2tmpA44 CYS 3 HB3 0.03 -0.08 0.04 -0.04 2.97 2.92 2tmpA44 SER 4 H 0.01 0.11 0.10 -0.55 8.46 8.13 2tmpA44 SER 4 HA -0.01 0.16 0.47 -0.75 4.49 4.36 2tmpA44 SER 4 HB2 -0.03 0.04 -0.01 -0.04 3.95 3.90 2tmpA44 SER 4 HB3 -0.01 -0.00 0.09 -0.04 3.93 3.97 2tmpA44 PRO 5 HA -0.02 0.15 0.50 -0.51 4.44 4.56 2tmpA44 PRO 5 HB2 0.04 -0.04 0.19 -0.04 2.28 2.43 2tmpA44 PRO 5 HB3 0.06 0.42 0.08 -0.04 2.02 2.54 2tmpA44 PRO 5 HG2 0.01 -0.05 0.13 -0.04 2.03 2.08 2tmpA44 PRO 5 HG3 0.02 0.02 0.07 -0.04 2.03 2.10 2tmpA44 PRO 5 HD2 -0.01 -0.01 0.16 -0.04 3.68 3.77 2tmpA44 PRO 5 HD3 0.00 0.40 0.39 -0.04 3.65 4.40 2tmpA44 VAL 6 H -0.63 0.30 0.15 -0.55 8.24 7.51 2tmpA44 VAL 6 HA -0.17 0.20 0.77 -0.75 4.13 4.17 2tmpA44 VAL 6 HB -0.17 0.04 -0.10 -0.04 2.12 1.85 2tmpA44 VAL 6 HG13 -0.42 0.04 0.06 -0.04 0.97 0.61 2tmpA44 VAL 6 HG23 -0.09 0.02 0.06 -0.04 0.95 0.90 2tmpA44 HIS 7 H -0.16 0.10 0.10 -0.55 8.41 7.90 2tmpA44 HIS 7 HA -0.01 -0.01 0.43 -0.75 4.63 4.29 2tmpA44 HIS 7 HB2 0.01 -0.23 -0.05 -0.04 3.26 2.95 2tmpA44 HIS 7 HB3 0.01 0.05 0.06 -0.04 3.20 3.28 2tmpA44 HIS 7 HD2 0.07 0.01 -0.08 -0.04 6.97 6.93 2tmpA44 HIS 7 HE1 0.03 0.02 -0.00 -0.04 7.75 7.75 2tmpA44 PRO 8 HA -0.00 0.25 0.44 -0.51 4.44 4.62 2tmpA44 PRO 8 HB2 -0.10 -0.07 -0.09 -0.04 2.28 1.98 2tmpA44 PRO 8 HB3 -0.05 0.12 0.01 -0.04 2.02 2.06 2tmpA44 PRO 8 HG2 -0.05 0.04 0.04 -0.04 2.03 2.02 2tmpA44 PRO 8 HG3 -0.04 0.11 0.03 -0.04 2.03 2.09 2tmpA44 PRO 8 HD2 0.00 0.03 0.21 -0.04 3.68 3.88 2tmpA44 PRO 8 HD3 -0.02 0.13 0.11 -0.04 3.65 3.83 2tmpA44 GLN 9 H -0.03 0.02 -0.05 -0.55 8.47 7.86 2tmpA44 GLN 9 HA -0.24 0.32 0.93 -0.75 4.36 4.61 2tmpA44 GLN 9 HB2 -0.14 0.06 -0.02 -0.04 2.15 2.00 2tmpA44 GLN 9 HB3 -0.07 0.00 0.05 -0.04 2.02 1.96 2tmpA44 GLN 9 HG2 -0.09 0.04 -0.02 -0.04 2.40 2.29 2tmpA44 GLN 9 HG3 -0.06 -0.02 -0.27 -0.04 2.39 2.00 2tmpA44 GLN 9 HE21 -0.07 -0.00 -0.05 -0.04 6.97 6.81 2tmpA44 GLN 9 HE22 -0.05 -0.04 -0.11 -0.04 7.69 7.45 2tmpA44 GLN 10 H 0.04 -0.04 -0.05 -0.55 8.47 7.87 2tmpA44 GLN 10 HA 0.01 0.16 0.42 -0.75 4.36 4.19 2tmpA44 GLN 10 HB2 0.02 0.07 0.08 -0.04 2.15 2.29 2tmpA44 GLN 10 HB3 0.10 -0.12 0.12 -0.04 2.02 2.08 2tmpA44 GLN 10 HG2 -0.00 0.01 -0.02 -0.04 2.40 2.35 2tmpA44 GLN 10 HG3 -0.18 0.09 -0.41 -0.04 2.39 1.85 2tmpA44 GLN 10 HE21 -0.14 0.02 -0.01 -0.04 6.97 6.79 2tmpA44 GLN 10 HE22 -0.05 0.04 0.00 -0.04 7.69 7.65 2tmpA44 ALA 11 H 0.05 0.04 -0.79 -0.55 8.40 7.15 2tmpA44 ALA 11 HA 0.00 0.15 0.66 -0.75 4.34 4.40 2tmpA44 ALA 11 HB3 -0.04 0.08 0.03 -0.04 1.41 1.44 2tmpA44 PHE 12 H 0.14 0.18 -0.26 -0.55 8.34 7.84 2tmpA44 PHE 12 HA 0.07 0.15 0.62 -0.75 4.62 4.71 2tmpA44 PHE 12 HB2 -0.21 0.06 0.06 -0.04 3.15 3.02 2tmpA44 PHE 12 HB3 -0.05 0.08 0.06 -0.04 3.06 3.12 2tmpA44 PHE 12 HD2 -0.47 -0.05 -0.17 -0.04 7.28 6.55 2tmpA44 PHE 12 HE2 -0.17 0.00 -0.08 -0.04 7.38 7.09 2tmpA44 PHE 12 HZ 0.23 -0.13 -0.06 -0.04 7.32 7.32 2tmpA44 CYS 13 H 0.07 -0.05 -0.71 -0.55 8.50 7.27 2tmpA44 CYS 13 HA 0.05 0.40 0.97 -0.75 4.58 5.25 2tmpA44 CYS 13 HB2 0.01 -0.03 0.01 -0.04 2.97 2.92 2tmpA44 CYS 13 HB3 0.01 0.02 -0.01 -0.04 2.97 2.96 2tmpA44 ASN 14 H 0.10 -0.12 -0.28 -0.55 8.53 7.69 2tmpA44 ASN 14 HA 0.08 0.19 0.90 -0.75 4.76 5.17 2tmpA44 ASN 14 HB2 -0.01 0.30 0.24 -0.04 2.88 3.37 2tmpA44 ASN 14 HB3 0.03 -0.09 0.02 -0.04 2.79 2.71 2tmpA44 ASN 14 HD21 -0.00 -0.03 0.02 -0.04 7.03 6.98 2tmpA44 ASN 14 HD22 0.01 -0.06 0.00 -0.04 7.74 7.64 2tmpA44 ALA 15 H 0.21 0.18 0.01 -0.55 8.40 8.25 2tmpA44 ALA 15 HA 0.09 -0.18 0.02 -0.75 4.34 3.52 2tmpA44 ALA 15 HB3 0.21 0.04 -0.15 -0.04 1.41 1.47 2tmpA44 ASP 16 H 0.01 0.28 0.01 -0.55 8.40 8.16 2tmpA44 ASP 16 HA -0.16 0.14 0.61 -0.75 4.63 4.47 2tmpA44 ASP 16 HB2 -0.04 0.04 0.04 -0.04 2.71 2.71 2tmpA44 ASP 16 HB3 -0.13 -0.06 0.18 -0.04 2.70 2.65 2tmpA44 VAL 17 H -0.01 -0.12 0.06 -0.55 8.24 7.62 2tmpA44 VAL 17 HA -0.02 0.40 0.78 -0.75 4.13 4.53 2tmpA44 VAL 17 HB -0.04 0.23 -0.09 -0.04 2.12 2.18 2tmpA44 VAL 17 HG13 -0.02 -0.05 0.15 -0.04 0.97 1.01 2tmpA44 VAL 17 HG23 -0.01 -0.04 0.06 -0.04 0.95 0.91 2tmpA44 VAL 18 H 0.06 0.86 0.07 -0.55 8.24 8.69 2tmpA44 VAL 18 HA -0.08 0.53 0.94 -0.75 4.13 4.77 2tmpA44 VAL 18 HB 0.22 -0.24 0.15 -0.04 2.12 2.21 2tmpA44 VAL 18 HG13 -0.02 0.05 -0.08 -0.04 0.97 0.89 2tmpA44 VAL 18 HG23 0.15 0.09 0.03 -0.04 0.95 1.18 2tmpA44 ILE 19 H 0.01 0.98 0.14 -0.55 8.25 8.82 2tmpA44 ILE 19 HA -0.09 -0.19 0.68 -0.75 4.18 3.83 2tmpA44 ILE 19 HB -0.11 0.32 0.24 -0.04 1.89 2.30 2tmpA44 ILE 19 HG12 0.02 0.20 0.11 -0.04 1.49 1.78 2tmpA44 ILE 19 HG13 -0.05 -0.22 0.03 -0.04 1.21 0.92 2tmpA44 ILE 19 HG23 -0.02 0.03 -0.42 -0.04 0.93 0.48 2tmpA44 ILE 19 HD13 0.01 -0.01 -0.03 -0.04 0.88 0.80 2tmpA44 ARG 20 H -0.50 0.04 -0.14 -0.55 8.46 7.30 2tmpA44 ARG 20 HA -0.21 0.14 -0.14 -0.75 4.34 3.38 2tmpA44 ARG 20 HB2 -1.01 -0.01 -0.02 -0.04 1.90 0.81 2tmpA44 ARG 20 HB3 -0.82 -0.01 0.01 -0.04 1.80 0.94 2tmpA44 ARG 20 HG2 -0.52 0.03 -0.04 -0.04 1.67 1.09 2tmpA44 ARG 20 HG3 -0.77 -0.08 -0.24 -0.04 1.67 0.54 2tmpA44 ARG 20 HD2 -1.23 0.03 -0.09 -0.04 3.22 1.88 2tmpA44 ARG 20 HD3 -3.64 0.00 -0.08 -0.04 3.22 -0.53 2tmpA44 THR 21 H -0.22 0.43 -0.82 -0.55 8.28 7.11 2tmpA44 THR 21 HA -0.29 -0.32 0.50 -0.75 4.39 3.53 2tmpA44 THR 21 HB -0.15 0.05 0.15 -0.04 4.32 4.33 2tmpA44 THR 21 HG23 -0.13 0.10 -0.03 -0.04 1.22 1.12 2tmpA44 LYS 22 H -0.29 -0.05 0.19 -0.55 8.42 7.72 2tmpA44 LYS 22 HA -0.49 0.15 1.05 -0.75 4.32 4.27 2tmpA44 LYS 22 HB2 -0.17 0.27 0.08 -0.04 1.87 2.00 2tmpA44 LYS 22 HB3 -0.22 0.07 -0.03 -0.04 1.79 1.57 2tmpA44 LYS 22 HG2 -0.17 -0.13 -0.02 -0.04 1.46 1.10 2tmpA44 LYS 22 HG3 -0.14 -0.09 0.08 -0.04 1.46 1.27 2tmpA44 LYS 22 HD2 -0.11 0.04 -0.06 -0.04 1.69 1.52 2tmpA44 LYS 22 HD3 -0.09 0.04 -0.04 -0.04 1.68 1.55 2tmpA44 LYS 22 HE2 -0.08 -0.03 -0.11 -0.04 2.99 2.72 2tmpA44 LYS 22 HE3 -0.09 0.11 -0.03 -0.04 2.99 2.94 2tmpA44 ALA 23 H -0.33 0.16 -0.07 -0.55 8.40 7.61 2tmpA44 ALA 23 HA -0.08 0.09 0.59 -0.75 4.34 4.19 2tmpA44 ALA 23 HB3 0.06 -0.00 -0.10 -0.04 1.41 1.33 2tmpA44 VAL 24 H -0.06 0.23 0.04 -0.55 8.24 7.91 2tmpA44 VAL 24 HA -0.01 0.40 0.76 -0.75 4.13 4.53 2tmpA44 VAL 24 HB -0.03 -0.00 -0.00 -0.04 2.12 2.05 2tmpA44 VAL 24 HG13 -0.05 -0.03 -0.20 -0.04 0.97 0.65 2tmpA44 VAL 24 HG23 -0.06 0.02 0.01 -0.04 0.95 0.88 2tmpA44 SER 25 H -0.05 0.28 0.10 -0.55 8.46 8.24 2tmpA44 SER 25 HA -0.02 0.22 0.98 -0.75 4.49 4.92 2tmpA44 SER 25 HB2 -0.04 0.01 0.07 -0.04 3.95 3.95 2tmpA44 SER 25 HB3 -0.09 0.21 0.18 -0.04 3.93 4.20 2tmpA44 GLU 26 H -0.03 0.28 0.18 -0.55 8.60 8.48 2tmpA44 GLU 26 HA -0.07 -0.16 0.41 -0.75 4.29 3.72 2tmpA44 GLU 26 HB2 -0.03 -0.02 -0.14 -0.04 2.09 1.86 2tmpA44 GLU 26 HB3 -0.09 -0.16 0.04 -0.04 1.99 1.74 2tmpA44 GLU 26 HG2 -0.08 0.10 -0.01 -0.04 2.34 2.30 2tmpA44 GLU 26 HG3 0.12 0.03 0.06 -0.04 2.34 2.51 2tmpA44 LYS 27 H -0.10 0.11 0.11 -0.55 8.42 7.99 2tmpA44 LYS 27 HA -0.02 0.15 0.68 -0.75 4.32 4.38 2tmpA44 LYS 27 HB2 0.07 0.15 -0.16 -0.04 1.87 1.89 2tmpA44 LYS 27 HB3 0.02 -0.03 0.07 -0.04 1.79 1.80 2tmpA44 LYS 27 HG2 -0.01 -0.02 -0.24 -0.04 1.46 1.15 2tmpA44 LYS 27 HG3 0.01 0.01 -0.05 -0.04 1.46 1.39 2tmpA44 LYS 27 HD2 0.03 0.02 -0.05 -0.04 1.69 1.65 2tmpA44 LYS 27 HD3 0.06 0.03 -0.00 -0.04 1.68 1.73 2tmpA44 LYS 27 HE2 0.33 -0.02 -0.06 -0.04 2.99 3.20 2tmpA44 LYS 27 HE3 0.12 -0.02 -0.04 -0.04 2.99 3.01 2tmpA44 GLU 28 H -0.03 0.24 0.07 -0.55 8.60 8.33 2tmpA44 GLU 28 HA -0.06 0.00 0.54 -0.75 4.29 4.02 2tmpA44 GLU 28 HB2 -0.03 0.02 0.09 -0.04 2.09 2.13 2tmpA44 GLU 28 HB3 -0.02 0.06 0.21 -0.04 1.99 2.20 2tmpA44 GLU 28 HG2 -0.03 -0.06 -0.26 -0.04 2.34 1.95 2tmpA44 GLU 28 HG3 -0.03 0.01 -0.02 -0.04 2.34 2.26 2tmpA44 VAL 29 H -0.07 0.29 0.01 -0.55 8.24 7.93 2tmpA44 VAL 29 HA -0.01 0.19 0.81 -0.75 4.13 4.36 2tmpA44 VAL 29 HB 0.00 0.07 0.07 -0.04 2.12 2.22 2tmpA44 VAL 29 HG13 -0.04 0.00 -0.16 -0.04 0.97 0.74 2tmpA44 VAL 29 HG23 -0.09 -0.05 0.05 -0.04 0.95 0.82 2tmpA44 ASP 30 H -0.01 0.28 -0.08 -0.55 8.40 8.04 2tmpA44 ASP 30 HA -0.01 -0.08 0.34 -0.75 4.63 4.13 2tmpA44 ASP 30 HB2 0.00 0.06 0.04 -0.04 2.71 2.77 2tmpA44 ASP 30 HB3 0.00 -0.06 0.08 -0.04 2.70 2.68 2tmpA44 SER 31 H 0.01 -0.03 0.26 -0.55 8.46 8.14 2tmpA44 SER 31 HA 0.02 0.30 0.95 -0.75 4.49 5.01 2tmpA44 SER 31 HB2 0.04 0.15 0.06 -0.04 3.95 4.15 2tmpA44 SER 31 HB3 0.02 -0.26 0.13 -0.04 3.93 3.78 2tmpA44 GLY 32 H 0.01 0.00 -0.07 -0.55 8.43 7.83 2tmpA44 GLY 32 HA2 0.01 0.02 0.32 -0.51 4.01 3.86 2tmpA44 GLY 32 HA3 0.01 0.17 0.40 -0.51 4.01 4.08 2tmpA44 ASN 33 H 0.02 0.10 0.16 -0.55 8.53 8.26 2tmpA44 ASN 33 HA 0.02 0.03 0.71 -0.75 4.76 4.77 2tmpA44 ASN 33 HB2 0.02 0.04 -0.05 -0.04 2.88 2.85 2tmpA44 ASN 33 HB3 0.03 0.01 -0.43 -0.04 2.79 2.36 2tmpA44 ASN 33 HD21 0.01 0.03 0.03 -0.04 7.03 7.06 2tmpA44 ASN 33 HD22 0.01 -0.01 0.01 -0.04 7.74 7.71 2tmpA44 ASP 34 H 0.05 0.61 0.19 -0.55 8.40 8.69 2tmpA44 ASP 34 HA 0.03 0.28 0.72 -0.75 4.63 4.91 2tmpA44 ASP 34 HB2 0.04 0.14 0.03 -0.04 2.71 2.87 2tmpA44 ASP 34 HB3 0.08 -0.28 0.13 -0.04 2.70 2.59 2tmpA44 ILE 35 H 0.07 0.20 0.15 -0.55 8.25 8.12 2tmpA44 ILE 35 HA 0.03 0.20 0.57 -0.75 4.18 4.23 2tmpA44 ILE 35 HB 0.07 0.00 0.09 -0.04 1.89 2.00 2tmpA44 ILE 35 HG12 0.03 0.04 0.03 -0.04 1.49 1.55 2tmpA44 ILE 35 HG13 0.03 0.06 -0.02 -0.04 1.21 1.23 2tmpA44 ILE 35 HG23 0.02 0.02 0.10 -0.04 0.93 1.02 2tmpA44 ILE 35 HD13 0.04 -0.01 0.05 -0.04 0.88 0.92 2tmpA44 TYR 36 H 0.16 -0.07 -0.42 -0.55 8.29 7.41 2tmpA44 TYR 36 HA 0.00 0.28 0.82 -0.75 4.56 4.91 2tmpA44 TYR 36 HB2 0.00 -0.03 0.01 -0.04 3.06 3.00 2tmpA44 TYR 36 HB3 0.00 -0.10 -0.02 -0.04 2.98 2.82 2tmpA44 TYR 36 HD2 0.00 -0.02 -0.00 -0.04 7.15 7.09 2tmpA44 TYR 36 HE2 0.00 0.01 0.01 -0.04 6.85 6.83 2tmpA44 GLY 37 H 0.08 0.28 -0.34 -0.55 8.43 7.91 2tmpA44 GLY 37 HA2 0.03 0.07 0.26 -0.51 4.01 3.86 2tmpA44 GLY 37 HA3 0.03 0.16 0.53 -0.51 4.01 4.22 2tmpA44 ASN 38 H 0.15 -0.11 -0.49 -0.55 8.53 7.53 2tmpA44 ASN 38 HA 0.06 0.21 0.50 -0.75 4.76 4.77 2tmpA44 ASN 38 HB2 0.02 0.16 -0.01 -0.04 2.88 3.00 2tmpA44 ASN 38 HB3 0.07 0.06 -0.00 -0.04 2.79 2.87 2tmpA44 ASN 38 HD21 -0.07 0.09 -0.05 -0.04 7.03 6.96 2tmpA44 ASN 38 HD22 -0.06 -0.04 -0.04 -0.04 7.74 7.56 2tmpA44 PRO 39 HA 0.01 0.02 0.38 -0.51 4.44 4.35 2tmpA44 PRO 39 HB2 0.00 0.02 -0.12 -0.04 2.28 2.15 2tmpA44 PRO 39 HB3 0.01 -0.00 -0.01 -0.04 2.02 1.97 2tmpA44 PRO 39 HG2 0.00 0.04 0.07 -0.04 2.03 2.10 2tmpA44 PRO 39 HG3 0.01 0.05 0.06 -0.04 2.03 2.10 2tmpA44 PRO 39 HD2 0.01 0.09 0.19 -0.04 3.68 3.93 2tmpA44 PRO 39 HD3 0.02 0.18 0.22 -0.04 3.65 4.04 2tmpA44 ILE 40 H 0.01 1.10 0.30 -0.55 8.25 9.11 2tmpA44 ILE 40 HA 0.00 0.04 0.45 -0.75 4.18 3.92 2tmpA44 ILE 40 HB 0.01 -0.05 -0.02 -0.04 1.89 1.79 2tmpA44 ILE 40 HG12 0.02 -0.16 -0.16 -0.04 1.49 1.14 2tmpA44 ILE 40 HG13 0.02 -0.02 -0.48 -0.04 1.21 0.68 2tmpA44 ILE 40 HG23 0.01 -0.02 -0.12 -0.04 0.93 0.76 2tmpA44 ILE 40 HD13 0.02 0.08 -0.08 -0.04 0.88 0.86 2tmpA44 LYS 41 H 0.00 -0.04 0.09 -0.55 8.42 7.92 2tmpA44 LYS 41 HA -0.01 -0.06 0.37 -0.75 4.32 3.87 2tmpA44 LYS 41 HB2 -0.01 -0.07 -0.28 -0.04 1.87 1.47 2tmpA44 LYS 41 HB3 -0.02 0.29 0.16 -0.04 1.79 2.18 2tmpA44 LYS 41 HG2 -0.04 -0.06 -0.19 -0.04 1.46 1.12 2tmpA44 LYS 41 HG3 -0.02 -0.08 -0.21 -0.04 1.46 1.11 2tmpA44 LYS 41 HD2 -0.02 0.07 -0.05 -0.04 1.69 1.65 2tmpA44 LYS 41 HD3 -0.03 -0.05 -0.04 -0.04 1.68 1.52 2tmpA44 LYS 41 HE2 -0.02 -0.03 -0.07 -0.04 2.99 2.83 2tmpA44 LYS 41 HE3 -0.01 0.01 -0.06 -0.04 2.99 2.89 2tmpA44 ARG 42 H -0.02 0.40 -0.06 -0.55 8.46 8.23 2tmpA44 ARG 42 HA -0.04 0.33 1.13 -0.75 4.34 5.01 2tmpA44 ARG 42 HB2 0.10 -0.02 0.24 -0.04 1.90 2.18 2tmpA44 ARG 42 HB3 0.04 -0.00 0.02 -0.04 1.80 1.82 2tmpA44 ARG 42 HG2 0.04 -0.20 -0.07 -0.04 1.67 1.39 2tmpA44 ARG 42 HG3 0.06 0.13 0.11 -0.04 1.67 1.92 2tmpA44 ARG 42 HD2 0.25 -0.00 0.01 -0.04 3.22 3.43 2tmpA44 ARG 42 HD3 0.09 -0.02 -0.04 -0.04 3.22 3.21 2tmpA44 ILE 43 H -0.10 0.07 -0.14 -0.55 8.25 7.53 2tmpA44 ILE 43 HA -0.13 -0.02 0.43 -0.75 4.18 3.70 2tmpA44 ILE 43 HB -0.15 -0.02 -0.15 -0.04 1.89 1.53 2tmpA44 ILE 43 HG12 -0.08 0.03 -0.08 -0.04 1.49 1.33 2tmpA44 ILE 43 HG13 -0.08 -0.09 -0.21 -0.04 1.21 0.78 2tmpA44 ILE 43 HG23 -0.27 -0.02 -0.25 -0.04 0.93 0.35 2tmpA44 ILE 43 HD13 -0.06 -0.02 -0.02 -0.04 0.88 0.74 2tmpA44 GLN 44 H -0.17 0.13 0.34 -0.55 8.47 8.22 2tmpA44 GLN 44 HA -0.37 0.31 0.87 -0.75 4.36 4.42 2tmpA44 GLN 44 HB2 -0.07 -0.20 0.15 -0.04 2.15 1.99 2tmpA44 GLN 44 HB3 -0.04 -0.06 0.15 -0.04 2.02 2.03 2tmpA44 GLN 44 HG2 -0.17 0.09 0.13 -0.04 2.40 2.41 2tmpA44 GLN 44 HG3 -0.07 -0.00 0.02 -0.04 2.39 2.30 2tmpA44 GLN 44 HE21 -5.25 -0.02 -0.09 -0.04 6.97 1.57 2tmpA44 GLN 44 HE22 -0.75 -0.03 -0.07 -0.04 7.69 6.81 2tmpA44 TYR 45 H -0.01 0.30 0.15 -0.55 8.29 8.18 2tmpA44 TYR 45 HA -0.07 0.30 0.83 -0.75 4.56 4.87 2tmpA44 TYR 45 HB2 0.02 0.06 -0.08 -0.04 3.06 3.03 2tmpA44 TYR 45 HB3 0.05 -0.14 0.15 -0.04 2.98 3.01 2tmpA44 TYR 45 HD2 0.00 0.06 -0.19 -0.04 7.15 6.98 2tmpA44 TYR 45 HE2 -0.05 0.12 -0.08 -0.04 6.85 6.80 2tmpA44 GLU 46 H -0.17 0.10 -0.19 -0.55 8.60 7.80 2tmpA44 GLU 46 HA -0.84 0.30 0.58 -0.75 4.29 3.57 2tmpA44 GLU 46 HB2 -0.39 -0.10 -0.12 -0.04 2.09 1.44 2tmpA44 GLU 46 HB3 -0.22 -0.14 0.10 -0.04 1.99 1.68 2tmpA44 GLU 46 HG2 -0.32 0.10 0.08 -0.04 2.34 2.16 2tmpA44 GLU 46 HG3 -1.49 0.07 0.08 -0.04 2.34 0.97 2tmpA44 ILE 47 H -0.13 0.51 0.35 -0.55 8.25 8.43 2tmpA44 ILE 47 HA -0.11 0.01 0.70 -0.75 4.18 4.03 2tmpA44 ILE 47 HB -0.18 -0.30 0.03 -0.04 1.89 1.40 2tmpA44 ILE 47 HG12 -0.05 0.15 -0.06 -0.04 1.49 1.49 2tmpA44 ILE 47 HG13 -0.08 -0.20 0.02 -0.04 1.21 0.91 2tmpA44 ILE 47 HG23 -0.06 -0.04 -0.28 -0.04 0.93 0.51 2tmpA44 ILE 47 HD13 0.01 -0.01 -0.03 -0.04 0.88 0.81 2tmpA44 LYS 48 H -0.14 -0.02 0.33 -0.55 8.42 8.03 2tmpA44 LYS 48 HA -0.07 0.25 0.86 -0.75 4.32 4.60 2tmpA44 LYS 48 HB2 -0.09 -0.00 -0.06 -0.04 1.87 1.68 2tmpA44 LYS 48 HB3 -0.09 -0.02 0.05 -0.04 1.79 1.68 2tmpA44 LYS 48 HG2 -0.06 0.04 0.16 -0.04 1.46 1.56 2tmpA44 LYS 48 HG3 -0.05 0.05 0.15 -0.04 1.46 1.57 2tmpA44 LYS 48 HD2 -0.04 -0.00 0.03 -0.04 1.69 1.64 2tmpA44 LYS 48 HD3 -0.05 0.01 0.01 -0.04 1.68 1.62 2tmpA44 LYS 48 HE2 -0.07 -0.03 -0.02 -0.04 2.99 2.83 2tmpA44 LYS 48 HE3 -0.06 0.01 -0.00 -0.04 2.99 2.89 2tmpA44 GLN 49 H -0.12 -0.11 0.12 -0.55 8.47 7.82 2tmpA44 GLN 49 HA -0.14 -0.17 0.47 -0.75 4.36 3.78 2tmpA44 GLN 49 HB2 -0.06 -0.17 0.03 -0.04 2.15 1.91 2tmpA44 GLN 49 HB3 -0.06 0.10 -0.28 -0.04 2.02 1.74 2tmpA44 GLN 49 HG2 -0.06 0.07 -0.09 -0.04 2.40 2.28 2tmpA44 GLN 49 HG3 -0.08 0.12 -0.16 -0.04 2.39 2.23 2tmpA44 GLN 49 HE21 -0.07 -0.21 -0.00 -0.04 6.97 6.65 2tmpA44 GLN 49 HE22 -0.11 0.32 -0.08 -0.04 7.69 7.77 2tmpA44 ILE 50 H -0.21 -0.12 0.11 -0.55 8.25 7.47 2tmpA44 ILE 50 HA -0.14 0.32 0.93 -0.75 4.18 4.54 2tmpA44 ILE 50 HB -0.16 0.06 0.04 -0.04 1.89 1.79 2tmpA44 ILE 50 HG12 -0.35 -0.02 -0.33 -0.04 1.49 0.74 2tmpA44 ILE 50 HG13 -0.26 -0.03 -0.19 -0.04 1.21 0.68 2tmpA44 ILE 50 HG23 -0.20 -0.02 -0.22 -0.04 0.93 0.45 2tmpA44 ILE 50 HD13 -0.27 -0.03 -0.07 -0.04 0.88 0.47 2tmpA44 LYS 51 H -0.26 -0.06 -0.00 -0.55 8.42 7.54 2tmpA44 LYS 51 HA -0.27 0.27 0.53 -0.75 4.32 4.10 2tmpA44 LYS 51 HB2 -0.54 0.09 -0.34 -0.04 1.87 1.04 2tmpA44 LYS 51 HB3 -0.80 -0.28 -0.04 -0.04 1.79 0.64 2tmpA44 LYS 51 HG2 -0.57 -0.06 0.06 -0.04 1.46 0.85 2tmpA44 LYS 51 HG3 -0.32 0.17 0.15 -0.04 1.46 1.42 2tmpA44 LYS 51 HD2 -0.62 -0.01 -0.06 -0.04 1.69 0.96 2tmpA44 LYS 51 HD3 -0.72 -0.02 -0.02 -0.04 1.68 0.88 2tmpA44 LYS 51 HE2 -0.16 0.03 0.01 -0.04 2.99 2.83 2tmpA44 LYS 51 HE3 -0.19 0.06 0.01 -0.04 2.99 2.83 2tmpA44 MET 52 H -0.29 0.28 -0.00 -0.55 8.47 7.91 2tmpA44 MET 52 HA -0.13 0.02 0.79 -0.75 4.52 4.45 2tmpA44 MET 52 HB2 -0.10 -0.03 -0.22 -0.04 2.15 1.77 2tmpA44 MET 52 HB3 -0.05 0.16 0.14 -0.04 2.03 2.24 2tmpA44 MET 52 HG2 -0.03 -0.00 -0.09 -0.04 2.63 2.46 2tmpA44 MET 52 HG3 -0.06 -0.09 0.03 -0.04 2.56 2.41 2tmpA44 MET 52 HE3 -0.03 -0.00 -0.21 -0.04 2.10 1.82 2tmpA44 PHE 53 H -0.28 -0.18 0.03 -0.55 8.34 7.36 2tmpA44 PHE 53 HA 0.03 0.04 0.39 -0.75 4.62 4.33 2tmpA44 PHE 53 HB2 0.03 -0.01 -0.09 -0.04 3.15 3.03 2tmpA44 PHE 53 HB3 0.12 0.17 0.06 -0.04 3.06 3.36 2tmpA44 PHE 53 HD2 0.04 0.05 -0.06 -0.04 7.28 7.26 2tmpA44 PHE 53 HE2 -0.17 -0.02 -0.05 -0.04 7.38 7.11 2tmpA44 PHE 53 HZ 0.33 -0.00 -0.04 -0.04 7.32 7.56 2tmpA44 LYS 54 H 0.25 0.26 0.11 -0.55 8.42 8.48 2tmpA44 LYS 54 HA 0.13 0.29 0.97 -0.75 4.32 4.95 2tmpA44 LYS 54 HB2 0.23 0.04 -0.02 -0.04 1.87 2.07 2tmpA44 LYS 54 HB3 0.22 0.02 0.05 -0.04 1.79 2.04 2tmpA44 LYS 54 HG2 0.45 -0.23 -0.46 -0.04 1.46 1.18 2tmpA44 LYS 54 HG3 0.14 -0.07 -0.18 -0.04 1.46 1.30 2tmpA44 LYS 54 HD2 0.14 0.13 0.04 -0.04 1.69 1.97 2tmpA44 LYS 54 HD3 0.23 -0.08 -0.08 -0.04 1.68 1.71 2tmpA44 LYS 54 HE2 -0.04 -0.08 -0.51 -0.04 2.99 2.31 2tmpA44 LYS 54 HE3 0.03 0.29 -0.49 -0.04 2.99 2.77 2tmpA44 GLY 55 H 0.04 0.38 -0.22 -0.55 8.43 8.09 2tmpA44 GLY 55 HA2 -0.01 0.14 0.84 -0.51 4.01 4.47 2tmpA44 GLY 55 HA3 0.00 -0.06 0.19 -0.51 4.01 3.63 2tmpA44 PRO 56 HA -0.02 0.19 0.48 -0.51 4.44 4.59 2tmpA44 PRO 56 HB2 -0.01 -0.23 0.14 -0.04 2.28 2.14 2tmpA44 PRO 56 HB3 -0.02 0.12 0.13 -0.04 2.02 2.21 2tmpA44 PRO 56 HG2 -0.01 -0.13 -0.08 -0.04 2.03 1.77 2tmpA44 PRO 56 HG3 -0.01 0.12 0.07 -0.04 2.03 2.17 2tmpA44 PRO 56 HD2 -0.01 0.05 0.04 -0.04 3.68 3.72 2tmpA44 PRO 56 HD3 -0.01 0.16 0.16 -0.04 3.65 3.92 2tmpA44 GLU 57 H -0.01 0.03 0.16 -0.55 8.60 8.23 2tmpA44 GLU 57 HA -0.01 0.27 0.73 -0.75 4.29 4.53 2tmpA44 GLU 57 HB2 -0.01 -0.02 0.02 -0.04 2.09 2.04 2tmpA44 GLU 57 HB3 -0.00 0.05 0.08 -0.04 1.99 2.08 2tmpA44 GLU 57 HG2 -0.00 0.09 -0.06 -0.04 2.34 2.33 2tmpA44 GLU 57 HG3 -0.01 -0.08 0.11 -0.04 2.34 2.32 2tmpA44 LYS 58 H -0.01 -0.09 0.05 -0.55 8.42 7.82 2tmpA44 LYS 58 HA -0.01 0.18 0.59 -0.75 4.32 4.32 2tmpA44 LYS 58 HB2 -0.01 -0.04 0.14 -0.04 1.87 1.92 2tmpA44 LYS 58 HB3 -0.00 -0.07 0.22 -0.04 1.79 1.90 2tmpA44 LYS 58 HG2 0.00 0.03 -0.02 -0.04 1.46 1.43 2tmpA44 LYS 58 HG3 -0.00 0.05 -0.01 -0.04 1.46 1.46 2tmpA44 LYS 58 HD2 -0.01 -0.03 0.01 -0.04 1.69 1.63 2tmpA44 LYS 58 HD3 -0.00 0.02 -0.01 -0.04 1.68 1.64 2tmpA44 LYS 58 HE2 -0.01 0.07 -0.02 -0.04 2.99 2.98 2tmpA44 LYS 58 HE3 -0.01 -0.06 -0.07 -0.04 2.99 2.81 2tmpA44 ASP 59 H -0.00 0.12 0.13 -0.55 8.40 8.09 2tmpA44 ASP 59 HA -0.01 0.06 0.15 -0.75 4.63 4.07 2tmpA44 ASP 59 HB2 -0.02 0.36 0.39 -0.04 2.71 3.39 2tmpA44 ASP 59 HB3 -0.00 0.00 -0.42 -0.04 2.70 2.24 2tmpA44 ILE 60 H 0.01 0.09 0.05 -0.55 8.25 7.86 2tmpA44 ILE 60 HA 0.07 0.06 0.88 -0.75 4.18 4.44 2tmpA44 ILE 60 HB 0.07 -0.13 0.04 -0.04 1.89 1.83 2tmpA44 ILE 60 HG12 0.01 -0.03 0.00 -0.04 1.49 1.43 2tmpA44 ILE 60 HG13 0.03 0.09 -0.06 -0.04 1.21 1.24 2tmpA44 ILE 60 HG23 0.12 0.04 -0.38 -0.04 0.93 0.67 2tmpA44 ILE 60 HD13 0.02 0.01 -0.18 -0.04 0.88 0.69 2tmpA44 GLU 61 H 0.04 0.03 0.05 -0.55 8.60 8.18 2tmpA44 GLU 61 HA -0.01 -0.13 0.22 -0.75 4.29 3.61 2tmpA44 GLU 61 HB2 0.10 0.12 -0.59 -0.04 2.09 1.68 2tmpA44 GLU 61 HB3 0.17 0.08 0.05 -0.04 1.99 2.26 2tmpA44 GLU 61 HG2 -0.03 -0.10 -0.23 -0.04 2.34 1.94 2tmpA44 GLU 61 HG3 0.00 -0.02 -0.23 -0.04 2.34 2.06 2tmpA44 PHE 62 H 0.21 -0.06 -1.04 -0.55 8.34 6.90 2tmpA44 PHE 62 HA 0.09 0.09 0.56 -0.75 4.62 4.61 2tmpA44 PHE 62 HB2 0.07 0.26 -0.01 -0.04 3.15 3.43 2tmpA44 PHE 62 HB3 0.13 -0.02 0.11 -0.04 3.06 3.25 2tmpA44 PHE 62 HD2 -0.00 -0.02 -0.14 -0.04 7.28 7.08 2tmpA44 PHE 62 HE2 -0.01 -0.03 -0.04 -0.04 7.38 7.26 2tmpA44 PHE 62 HZ -0.00 -0.01 -0.02 -0.04 7.32 7.25 2tmpA44 ILE 63 H 0.21 0.30 0.10 -0.55 8.25 8.32 2tmpA44 ILE 63 HA 0.37 0.06 0.89 -0.75 4.18 4.75 2tmpA44 ILE 63 HB 0.43 0.05 -0.08 -0.04 1.89 2.26 2tmpA44 ILE 63 HG12 0.17 -0.19 -0.27 -0.04 1.49 1.16 2tmpA44 ILE 63 HG13 0.17 0.05 -0.05 -0.04 1.21 1.33 2tmpA44 ILE 63 HG23 0.18 0.01 -0.06 -0.04 0.93 1.02 2tmpA44 ILE 63 HD13 0.11 -0.01 -0.09 -0.04 0.88 0.85 2tmpA44 TYR 64 H 0.44 0.13 0.11 -0.55 8.29 8.42 2tmpA44 TYR 64 HA -0.01 0.30 1.01 -0.75 4.56 5.10 2tmpA44 TYR 64 HB2 0.25 0.03 0.21 -0.04 3.06 3.51 2tmpA44 TYR 64 HB3 0.04 0.05 0.05 -0.04 2.98 3.09 2tmpA44 TYR 64 HD2 0.13 -0.16 -0.20 -0.04 7.15 6.88 2tmpA44 TYR 64 HE2 0.08 0.03 -0.05 -0.04 6.85 6.87 2tmpA44 THR 65 H -0.14 0.72 0.16 -0.55 8.28 8.47 2tmpA44 THR 65 HA -0.06 0.20 0.49 -0.75 4.39 4.27 2tmpA44 THR 65 HB 0.07 0.11 -0.19 -0.04 4.32 4.27 2tmpA44 THR 65 HG23 -1.09 -0.00 -0.34 -0.04 1.22 -0.25 2tmpA44 ALA 66 H -0.07 -0.03 0.09 -0.55 8.40 7.84 2tmpA44 ALA 66 HA -0.07 0.39 0.96 -0.75 4.34 4.87 2tmpA44 ALA 66 HB3 -0.04 -0.02 0.09 -0.04 1.41 1.40 2tmpA44 PRO 67 HA -0.07 0.13 0.46 -0.51 4.44 4.45 2tmpA44 PRO 67 HB2 -0.03 -0.06 0.16 -0.04 2.28 2.30 2tmpA44 PRO 67 HB3 -0.05 -0.04 0.09 -0.04 2.02 1.97 2tmpA44 PRO 67 HG2 -0.03 0.13 0.05 -0.04 2.03 2.13 2tmpA44 PRO 67 HG3 -0.04 -0.10 0.01 -0.04 2.03 1.85 2tmpA44 PRO 67 HD2 -0.04 0.15 0.23 -0.04 3.68 3.98 2tmpA44 PRO 67 HD3 -0.06 0.35 0.26 -0.04 3.65 4.16 2tmpA44 SER 68 H -0.02 0.07 0.10 -0.55 8.46 8.06 2tmpA44 SER 68 HA -0.01 0.06 0.30 -0.75 4.49 4.09 2tmpA44 SER 68 HB2 -0.02 0.08 -0.48 -0.04 3.95 3.48 2tmpA44 SER 68 HB3 -0.01 -0.03 0.03 -0.04 3.93 3.89 2tmpA44 SER 69 H -0.00 0.14 0.02 -0.55 8.46 8.07 2tmpA44 SER 69 HA 0.01 0.09 0.35 -0.75 4.49 4.19 2tmpA44 SER 69 HB2 0.00 -0.06 0.12 -0.04 3.95 3.97 2tmpA44 SER 69 HB3 0.00 0.06 0.17 -0.04 3.93 4.12 2tmpA44 ALA 70 H 0.00 0.92 -0.32 -0.55 8.40 8.46 2tmpA44 ALA 70 HA 0.00 -0.11 0.15 -0.75 4.34 3.63 2tmpA44 ALA 70 HB3 0.02 -0.06 -0.40 -0.04 1.41 0.93 2tmpA44 VAL 71 H -0.02 0.13 0.01 -0.55 8.24 7.81 2tmpA44 VAL 71 HA -0.01 0.30 0.81 -0.75 4.13 4.47 2tmpA44 VAL 71 HB -0.02 0.02 0.03 -0.04 2.12 2.10 2tmpA44 VAL 71 HG13 -0.02 0.03 -0.26 -0.04 0.97 0.68 2tmpA44 VAL 71 HG23 -0.03 -0.03 -0.11 -0.04 0.95 0.74 2tmpA44 CYS 72 H -0.02 -0.04 0.15 -0.55 8.50 8.04 2tmpA44 CYS 72 HA -0.01 0.19 0.78 -0.75 4.58 4.79 2tmpA44 CYS 72 HB2 -0.04 0.03 0.06 -0.04 2.97 2.98 2tmpA44 CYS 72 HB3 -0.03 0.01 0.20 -0.04 2.97 3.11 2tmpA44 GLY 73 H -0.00 0.16 -0.03 -0.55 8.43 8.02 2tmpA44 GLY 73 HA2 0.01 0.06 0.55 -0.51 4.01 4.12 2tmpA44 GLY 73 HA3 0.02 -0.02 0.39 -0.51 4.01 3.89 2tmpA44 VAL 74 H 0.07 0.09 0.03 -0.55 8.24 7.88 2tmpA44 VAL 74 HA 0.03 0.34 0.82 -0.75 4.13 4.57 2tmpA44 VAL 74 HB -0.04 -0.10 -0.15 -0.04 2.12 1.79 2tmpA44 VAL 74 HG13 0.03 0.00 -0.12 -0.04 0.97 0.85 2tmpA44 VAL 74 HG23 0.01 -0.00 -0.29 -0.04 0.95 0.62 2tmpA44 SER 75 H 0.12 -0.10 -0.03 -0.55 8.46 7.89 2tmpA44 SER 75 HA 0.18 0.02 0.28 -0.75 4.49 4.21 2tmpA44 SER 75 HB2 0.01 0.12 0.04 -0.04 3.95 4.08 2tmpA44 SER 75 HB3 0.04 -0.09 -0.20 -0.04 3.93 3.63 2tmpA44 LEU 76 H 0.50 0.10 -0.09 -0.55 8.37 8.33 2tmpA44 LEU 76 HA 0.12 0.18 0.89 -0.75 4.35 4.78 2tmpA44 LEU 76 HB2 0.13 -0.00 -0.07 -0.04 1.64 1.67 2tmpA44 LEU 76 HB3 0.15 -0.06 -0.04 -0.04 1.64 1.65 2tmpA44 LEU 76 HG 0.01 0.01 -0.60 -0.04 1.64 1.02 2tmpA44 LEU 76 HD13 -1.07 -0.01 -0.13 -0.04 0.93 -0.33 2tmpA44 LEU 76 HD23 -0.01 0.01 -0.23 -0.04 0.89 0.62 2tmpA44 ASP 77 H 0.09 -0.00 0.17 -0.55 8.40 8.11 2tmpA44 ASP 77 HA 0.10 0.32 0.81 -0.75 4.63 5.11 2tmpA44 ASP 77 HB2 0.04 0.04 0.07 -0.04 2.71 2.81 2tmpA44 ASP 77 HB3 0.06 0.07 -0.08 -0.04 2.70 2.70 2tmpA44 VAL 78 H 0.05 -0.14 0.10 -0.55 8.24 7.70 2tmpA44 VAL 78 HA 0.01 -0.22 0.29 -0.75 4.13 3.46 2tmpA44 VAL 78 HB -0.01 0.49 -0.43 -0.04 2.12 2.13 2tmpA44 VAL 78 HG13 -0.03 -0.00 -0.09 -0.04 0.97 0.81 2tmpA44 VAL 78 HG23 -0.08 -0.10 -0.27 -0.04 0.95 0.45 2tmpA44 GLY 79 H 0.02 0.05 -1.19 -0.55 8.43 6.77 2tmpA44 GLY 79 HA2 0.01 0.16 0.37 -0.51 4.01 4.04 2tmpA44 GLY 79 HA3 0.01 0.04 0.21 -0.51 4.01 3.76 2tmpA44 GLY 80 H 0.03 -0.39 -0.48 -0.55 8.43 7.04 2tmpA44 GLY 80 HA2 0.02 0.27 0.80 -0.51 4.01 4.59 2tmpA44 GLY 80 HA3 0.03 -0.01 0.20 -0.51 4.01 3.72 2tmpA44 LYS 81 H 0.04 -0.36 -0.09 -0.55 8.42 7.45 2tmpA44 LYS 81 HA 0.05 0.29 0.82 -0.75 4.32 4.73 2tmpA44 LYS 81 HB2 0.08 -0.07 0.17 -0.04 1.87 2.01 2tmpA44 LYS 81 HB3 0.08 0.13 0.07 -0.04 1.79 2.02 2tmpA44 LYS 81 HG2 0.06 -0.25 0.18 -0.04 1.46 1.41 2tmpA44 LYS 81 HG3 0.09 0.06 0.06 -0.04 1.46 1.63 2tmpA44 LYS 81 HD2 0.07 0.26 0.04 -0.04 1.69 2.01 2tmpA44 LYS 81 HD3 0.05 0.11 -0.20 -0.04 1.68 1.60 2tmpA44 LYS 81 HE2 0.04 0.01 0.05 -0.04 2.99 3.05 2tmpA44 LYS 81 HE3 0.05 -0.44 0.15 -0.04 2.99 2.72 2tmpA44 LYS 82 H 0.04 -0.04 0.02 -0.55 8.42 7.88 2tmpA44 LYS 82 HA 0.00 0.15 0.40 -0.75 4.32 4.12 2tmpA44 LYS 82 HB2 0.04 -0.03 0.07 -0.04 1.87 1.92 2tmpA44 LYS 82 HB3 0.04 0.27 0.45 -0.04 1.79 2.51 2tmpA44 LYS 82 HG2 0.08 -0.26 -0.31 -0.04 1.46 0.94 2tmpA44 LYS 82 HG3 0.12 0.03 0.05 -0.04 1.46 1.62 2tmpA44 LYS 82 HD2 0.09 -0.07 0.01 -0.04 1.69 1.68 2tmpA44 LYS 82 HD3 0.06 0.19 0.05 -0.04 1.68 1.94 2tmpA44 LYS 82 HE2 0.05 0.22 0.12 -0.04 2.99 3.34 2tmpA44 LYS 82 HE3 0.08 -0.20 -0.09 -0.04 2.99 2.75 2tmpA44 GLU 83 H 0.06 0.37 0.23 -0.55 8.60 8.71 2tmpA44 GLU 83 HA -0.29 -0.00 0.70 -0.75 4.29 3.93 2tmpA44 GLU 83 HB2 -0.17 0.01 -0.13 -0.04 2.09 1.75 2tmpA44 GLU 83 HB3 -0.27 0.06 -0.07 -0.04 1.99 1.68 2tmpA44 GLU 83 HG2 -0.09 0.05 -0.17 -0.04 2.34 2.09 2tmpA44 GLU 83 HG3 -0.06 0.08 -0.93 -0.04 2.34 1.39 2tmpA44 TYR 84 H -0.64 0.81 0.22 -0.55 8.29 8.13 2tmpA44 TYR 84 HA 0.13 0.07 0.73 -0.75 4.56 4.73 2tmpA44 TYR 84 HB2 -0.04 -0.07 0.10 -0.04 3.06 3.02 2tmpA44 TYR 84 HB3 -0.01 -0.04 -0.27 -0.04 2.98 2.61 2tmpA44 TYR 84 HD2 -0.14 -0.01 -0.27 -0.04 7.15 6.69 2tmpA44 TYR 84 HE2 -0.35 0.03 -0.09 -0.04 6.85 6.40 2tmpA44 LEU 85 H 0.26 0.21 0.14 -0.55 8.37 8.44 2tmpA44 LEU 85 HA 0.08 0.03 -0.42 -0.75 4.35 3.29 2tmpA44 LEU 85 HB2 0.30 0.02 -0.08 -0.04 1.64 1.84 2tmpA44 LEU 85 HB3 0.49 0.01 -0.08 -0.04 1.64 2.02 2tmpA44 LEU 85 HG 0.29 0.09 -0.10 -0.04 1.64 1.88 2tmpA44 LEU 85 HD13 0.60 -0.02 0.00 -0.04 0.93 1.47 2tmpA44 LEU 85 HD23 -0.40 -0.02 -0.29 -0.04 0.89 0.15 2tmpA44 ILE 86 H 0.20 -0.06 -0.45 -0.55 8.25 7.39 2tmpA44 ILE 86 HA -0.32 -0.05 0.40 -0.75 4.18 3.46 2tmpA44 ILE 86 HB 0.29 0.08 -0.04 -0.04 1.89 2.18 2tmpA44 ILE 86 HG12 -1.26 -0.04 -0.07 -0.04 1.49 0.08 2tmpA44 ILE 86 HG13 -0.45 0.03 -0.05 -0.04 1.21 0.70 2tmpA44 ILE 86 HG23 -0.04 -0.00 -0.06 -0.04 0.93 0.78 2tmpA44 ILE 86 HD13 -1.02 -0.03 -0.04 -0.04 0.88 -0.25 2tmpA44 ALA 87 H -0.77 0.33 0.10 -0.55 8.40 7.51 2tmpA44 ALA 87 HA -0.24 0.56 0.99 -0.75 4.34 4.89 2tmpA44 ALA 87 HB3 -1.11 -0.04 -0.03 -0.04 1.41 0.19 2tmpA44 GLY 88 H -0.08 0.35 0.25 -0.55 8.43 8.40 2tmpA44 GLY 88 HA2 0.01 0.17 0.92 -0.51 4.01 4.60 2tmpA44 GLY 88 HA3 -0.02 0.12 0.47 -0.51 4.01 4.06 2tmpA44 LYS 89 H 0.03 0.15 0.19 -0.55 8.42 8.23 2tmpA44 LYS 89 HA 0.01 0.17 0.33 -0.75 4.32 4.08 2tmpA44 LYS 89 HB2 0.03 -0.04 0.15 -0.04 1.87 1.97 2tmpA44 LYS 89 HB3 0.03 0.04 0.09 -0.04 1.79 1.91 2tmpA44 LYS 89 HG2 0.00 0.04 -0.01 -0.04 1.46 1.45 2tmpA44 LYS 89 HG3 0.01 0.05 0.11 -0.04 1.46 1.59 2tmpA44 LYS 89 HD2 0.02 -0.03 0.04 -0.04 1.69 1.68 2tmpA44 LYS 89 HD3 0.02 -0.03 0.02 -0.04 1.68 1.64 2tmpA44 LYS 89 HE2 0.01 0.04 0.03 -0.04 2.99 3.03 2tmpA44 LYS 89 HE3 0.02 0.01 0.03 -0.04 2.99 3.02 2tmpA44 ALA 90 H 0.02 0.04 -0.40 -0.55 8.40 7.52 2tmpA44 ALA 90 HA 0.01 -0.27 0.38 -0.75 4.34 3.70 2tmpA44 ALA 90 HB3 -0.03 0.06 -0.00 -0.04 1.41 1.39 2tmpA44 GLU 91 H -0.05 0.01 0.35 -0.55 8.60 8.36 2tmpA44 GLU 91 HA -0.15 0.25 0.90 -0.75 4.29 4.54 2tmpA44 GLU 91 HB2 -0.27 -0.24 -0.49 -0.04 2.09 1.05 2tmpA44 GLU 91 HB3 -0.21 0.18 -0.27 -0.04 1.99 1.66 2tmpA44 GLU 91 HG2 -0.65 -0.01 -0.10 -0.04 2.34 1.54 2tmpA44 GLU 91 HG3 -0.49 0.00 -0.15 -0.04 2.34 1.66 2tmpA44 GLY 92 H -0.06 0.06 0.34 -0.55 8.43 8.23 2tmpA44 GLY 92 HA2 -0.05 0.07 0.37 -0.51 4.01 3.89 2tmpA44 GLY 92 HA3 -0.06 0.06 0.56 -0.51 4.01 4.06 2tmpA44 ASP 93 H -0.03 0.24 0.21 -0.55 8.40 8.28 2tmpA44 ASP 93 HA -0.01 0.15 1.09 -0.75 4.63 5.11 2tmpA44 ASP 93 HB2 -0.01 0.04 0.15 -0.04 2.71 2.85 2tmpA44 ASP 93 HB3 -0.01 0.00 0.11 -0.04 2.70 2.77 2tmpA44 GLY 94 H 0.02 0.21 0.23 -0.55 8.43 8.35 2tmpA44 GLY 94 HA2 0.07 0.19 0.61 -0.51 4.01 4.37 2tmpA44 GLY 94 HA3 0.03 0.09 0.58 -0.51 4.01 4.20 2tmpA44 LYS 95 H 0.04 0.07 -0.64 -0.55 8.42 7.33 2tmpA44 LYS 95 HA 0.20 0.41 0.52 -0.75 4.32 4.70 2tmpA44 LYS 95 HB2 0.27 0.01 0.10 -0.04 1.87 2.21 2tmpA44 LYS 95 HB3 0.12 0.17 -0.34 -0.04 1.79 1.70 2tmpA44 LYS 95 HG2 -0.17 -0.05 -0.42 -0.04 1.46 0.78 2tmpA44 LYS 95 HG3 -0.11 0.01 -0.14 -0.04 1.46 1.18 2tmpA44 LYS 95 HD2 -0.02 -0.16 -0.30 -0.04 1.69 1.17 2tmpA44 LYS 95 HD3 -0.08 -0.06 -0.15 -0.04 1.68 1.35 2tmpA44 LYS 95 HE2 -0.00 0.02 -0.18 -0.04 2.99 2.78 2tmpA44 LYS 95 HE3 -0.03 0.13 0.07 -0.04 2.99 3.11 2tmpA44 MET 96 H 0.16 0.19 0.17 -0.55 8.47 8.45 2tmpA44 MET 96 HA -0.06 0.03 0.86 -0.75 4.52 4.60 2tmpA44 MET 96 HB2 0.06 0.04 0.08 -0.04 2.15 2.29 2tmpA44 MET 96 HB3 0.01 -0.04 0.23 -0.04 2.03 2.19 2tmpA44 MET 96 HG2 0.06 -0.12 -0.62 -0.04 2.63 1.91 2tmpA44 MET 96 HG3 0.10 -0.02 -0.10 -0.04 2.56 2.50 2tmpA44 MET 96 HE3 0.03 0.05 -0.03 -0.04 2.10 2.10 2tmpA44 HIS 97 H 0.09 0.12 0.03 -0.55 8.41 8.10 2tmpA44 HIS 97 HA 0.03 0.18 0.86 -0.75 4.63 4.94 2tmpA44 HIS 97 HB2 -0.04 0.12 -0.25 -0.04 3.26 3.05 2tmpA44 HIS 97 HB3 -0.01 -0.01 -0.11 -0.04 3.20 3.03 2tmpA44 HIS 97 HD2 -0.03 0.01 -0.07 -0.04 6.97 6.83 2tmpA44 HIS 97 HE1 -0.12 0.01 -0.03 -0.04 7.75 7.55 2tmpA44 ILE 98 H 0.05 0.48 0.19 -0.55 8.25 8.41 2tmpA44 ILE 98 HA 0.00 0.10 0.81 -0.75 4.18 4.34 2tmpA44 ILE 98 HB -0.07 0.06 -0.05 -0.04 1.89 1.79 2tmpA44 ILE 98 HG12 0.14 0.40 0.18 -0.04 1.49 2.16 2tmpA44 ILE 98 HG13 0.06 -0.10 -0.15 -0.04 1.21 0.98 2tmpA44 ILE 98 HG23 -0.02 0.04 -0.32 -0.04 0.93 0.59 2tmpA44 ILE 98 HD13 -0.08 -0.03 -0.12 -0.04 0.88 0.60 2tmpA44 THR 99 H -0.00 0.23 0.13 -0.55 8.28 8.09 2tmpA44 THR 99 HA -0.01 0.22 1.08 -0.75 4.39 4.93 2tmpA44 THR 99 HB -0.00 -0.13 0.11 -0.04 4.32 4.26 2tmpA44 THR 99 HG23 -0.07 0.00 -0.00 -0.04 1.22 1.11 2tmpA44 LEU 100 H 0.01 0.26 -0.68 -0.55 8.37 7.42 2tmpA44 LEU 100 HA 0.03 0.06 0.16 -0.75 4.35 3.86 2tmpA44 LEU 100 HB2 0.03 0.12 -0.06 -0.04 1.64 1.68 2tmpA44 LEU 100 HB3 0.01 -0.09 -0.19 -0.04 1.64 1.33 2tmpA44 LEU 100 HG 0.03 0.17 -0.29 -0.04 1.64 1.51 2tmpA44 LEU 100 HD13 0.01 0.09 -0.05 -0.04 0.93 0.94 2tmpA44 LEU 100 HD23 0.01 -0.04 -0.32 -0.04 0.89 0.50 2tmpA44 CYS 101 H 0.04 0.01 -0.20 -0.55 8.50 7.81 2tmpA44 CYS 101 HA 0.12 0.10 0.14 -0.75 4.58 4.18 2tmpA44 CYS 101 HB2 0.05 0.08 0.04 -0.04 2.97 3.09 2tmpA44 CYS 101 HB3 0.06 -0.05 -0.10 -0.04 2.97 2.84 2tmpA44 ASP 102 H 0.06 -0.17 -0.65 -0.55 8.40 7.09 2tmpA44 ASP 102 HA 0.06 0.06 0.43 -0.75 4.63 4.42 2tmpA44 ASP 102 HB2 0.03 -0.13 0.09 -0.04 2.71 2.66 2tmpA44 ASP 102 HB3 0.02 0.03 0.01 -0.04 2.70 2.72 2tmpA44 PHE 103 H 0.17 0.07 0.27 -0.55 8.34 8.29 2tmpA44 PHE 103 HA 0.07 0.11 0.53 -0.75 4.62 4.58 2tmpA44 PHE 103 HB2 -0.00 -0.21 0.31 -0.04 3.15 3.21 2tmpA44 PHE 103 HB3 -0.07 0.21 0.45 -0.04 3.06 3.60 2tmpA44 PHE 103 HD2 -0.15 0.10 -0.04 -0.04 7.28 7.15 2tmpA44 PHE 103 HE2 -0.54 -0.01 -0.12 -0.04 7.38 6.67 2tmpA44 PHE 103 HZ -1.88 -0.02 -0.13 -0.04 7.32 5.26 2tmpA44 ILE 104 H 0.32 0.39 0.21 -0.55 8.25 8.62 2tmpA44 ILE 104 HA -0.30 -0.16 0.53 -0.75 4.18 3.49 2tmpA44 ILE 104 HB -0.16 -0.11 -0.11 -0.04 1.89 1.47 2tmpA44 ILE 104 HG12 0.03 0.37 -0.51 -0.04 1.49 1.34 2tmpA44 ILE 104 HG13 0.03 0.03 -0.04 -0.04 1.21 1.20 2tmpA44 ILE 104 HG23 -0.24 -0.07 -0.04 -0.04 0.93 0.53 2tmpA44 ILE 104 HD13 -0.03 -0.13 -0.52 -0.04 0.88 0.16 2tmpA44 VAL 105 H 0.03 0.11 0.20 -0.55 8.24 8.04 2tmpA44 VAL 105 HA 0.14 0.31 0.63 -0.75 4.13 4.46 2tmpA44 VAL 105 HB 0.27 -0.24 0.03 -0.04 2.12 2.13 2tmpA44 VAL 105 HG13 0.19 0.09 0.09 -0.04 0.97 1.30 2tmpA44 VAL 105 HG23 0.50 0.01 -0.19 -0.04 0.95 1.22 2tmpA44 PRO 106 HA 0.25 0.17 0.60 -0.51 4.44 4.95 2tmpA44 PRO 106 HB2 0.14 0.04 0.10 -0.04 2.28 2.52 2tmpA44 PRO 106 HB3 0.14 -0.05 0.09 -0.04 2.02 2.16 2tmpA44 PRO 106 HG2 0.11 0.12 -0.15 -0.04 2.03 2.06 2tmpA44 PRO 106 HG3 0.10 0.11 0.01 -0.04 2.03 2.20 2tmpA44 PRO 106 HD2 0.15 0.07 0.08 -0.04 3.68 3.93 2tmpA44 PRO 106 HD3 0.12 0.23 0.16 -0.04 3.65 4.11 2tmpA44 TRP 107 H 0.34 -0.06 -0.88 -0.55 7.97 6.83 2tmpA44 TRP 107 HA 0.18 -0.04 0.30 -0.75 4.62 4.31 2tmpA44 TRP 107 HB2 0.15 -0.10 -0.40 -0.04 3.23 2.84 2tmpA44 TRP 107 HB3 0.10 0.22 0.20 -0.04 3.23 3.71 2tmpA44 TRP 107 HD1 0.27 -0.08 -0.03 -0.04 7.22 7.34 2tmpA44 TRP 107 HE1 0.22 0.05 -0.05 -0.04 10.20 10.38 2tmpA44 TRP 107 HE3 0.07 0.05 -0.07 -0.04 7.59 7.60 2tmpA44 TRP 107 HZ2 0.37 0.04 -0.04 -0.04 7.44 7.76 2tmpA44 TRP 107 HZ3 0.05 0.04 -0.06 -0.04 7.13 7.12 2tmpA44 TRP 107 HH2 0.10 0.04 -0.05 -0.04 7.19 7.24 2tmpA44 ASP 108 H 0.28 0.95 -0.10 -0.55 8.40 8.98 2tmpA44 ASP 108 HA -0.09 0.06 0.32 -0.75 4.63 4.17 2tmpA44 ASP 108 HB2 0.14 0.02 0.13 -0.04 2.71 2.95 2tmpA44 ASP 108 HB3 0.10 0.01 0.12 -0.04 2.70 2.90 2tmpA44 THR 109 H -0.02 0.81 -0.36 -0.55 8.28 8.16 2tmpA44 THR 109 HA 0.00 0.15 0.46 -0.75 4.39 4.25 2tmpA44 THR 109 HB 0.05 0.08 -0.07 -0.04 4.32 4.34 2tmpA44 THR 109 HG23 0.06 0.01 -0.25 -0.04 1.22 0.99 2tmpA44 LEU 110 H 0.09 0.01 0.01 -0.55 8.37 7.93 2tmpA44 LEU 110 HA 0.09 0.04 0.34 -0.75 4.35 4.07 2tmpA44 LEU 110 HB2 -0.11 0.04 0.04 -0.04 1.64 1.57 2tmpA44 LEU 110 HB3 -0.06 -0.24 0.12 -0.04 1.64 1.42 2tmpA44 LEU 110 HG 0.04 0.17 0.17 -0.04 1.64 1.98 2tmpA44 LEU 110 HD13 -0.14 0.01 -0.06 -0.04 0.93 0.70 2tmpA44 LEU 110 HD23 0.47 -0.00 -0.01 -0.04 0.89 1.31 2tmpA44 SER 111 H -0.09 0.03 0.06 -0.55 8.46 7.91 2tmpA44 SER 111 HA -0.06 0.17 0.42 -0.75 4.49 4.27 2tmpA44 SER 111 HB2 -0.05 -0.13 -0.13 -0.04 3.95 3.60 2tmpA44 SER 111 HB3 -0.06 -0.09 0.07 -0.04 3.93 3.81 2tmpA44 THR 112 H -0.12 -0.09 -0.01 -0.55 8.28 7.51 2tmpA44 THR 112 HA -0.11 0.08 0.41 -0.75 4.39 4.02 2tmpA44 THR 112 HB -0.08 0.04 -0.38 -0.04 4.32 3.86 2tmpA44 THR 112 HG23 -0.08 -0.01 -0.09 -0.04 1.22 1.00 2tmpA44 THR 113 H -0.13 0.29 0.03 -0.55 8.28 7.92 2tmpA44 THR 113 HA -0.17 0.13 0.34 -0.75 4.39 3.93 2tmpA44 THR 113 HB -0.15 0.01 -0.00 -0.04 4.32 4.14 2tmpA44 THR 113 HG23 -0.16 0.03 -0.21 -0.04 1.22 0.85 2tmpA44 GLN 114 H -0.27 -0.23 -0.58 -0.55 8.47 6.85 2tmpA44 GLN 114 HA -1.40 0.31 0.69 -0.75 4.36 3.21 2tmpA44 GLN 114 HB2 -0.18 -0.23 0.04 -0.04 2.15 1.74 2tmpA44 GLN 114 HB3 -0.17 0.02 -0.03 -0.04 2.02 1.80 2tmpA44 GLN 114 HG2 0.30 -0.01 0.01 -0.04 2.40 2.66 2tmpA44 GLN 114 HG3 -0.80 0.37 0.10 -0.04 2.39 2.01 2tmpA44 GLN 114 HE21 -0.01 0.07 -0.04 -0.04 6.97 6.95 2tmpA44 GLN 114 HE22 0.10 0.02 -0.01 -0.04 7.69 7.77 2tmpA44 LYS 115 H -0.22 -0.04 -0.05 -0.55 8.42 7.56 2tmpA44 LYS 115 HA -0.08 0.11 0.46 -0.75 4.32 4.05 2tmpA44 LYS 115 HB2 -0.13 -0.09 0.19 -0.04 1.87 1.80 2tmpA44 LYS 115 HB3 -0.09 0.10 -0.02 -0.04 1.79 1.73 2tmpA44 LYS 115 HG2 -0.10 0.09 0.00 -0.04 1.46 1.40 2tmpA44 LYS 115 HG3 -0.14 -0.05 0.00 -0.04 1.46 1.24 2tmpA44 LYS 115 HD2 -0.15 0.08 -0.04 -0.04 1.69 1.55 2tmpA44 LYS 115 HD3 -0.29 0.06 -0.05 -0.04 1.68 1.37 2tmpA44 LYS 115 HE2 -0.14 -0.20 0.02 -0.04 2.99 2.62 2tmpA44 LYS 115 HE3 -0.13 0.06 -0.11 -0.04 2.99 2.77 2tmpA44 LYS 116 H -0.18 0.64 -0.06 -0.55 8.42 8.26 2tmpA44 LYS 116 HA -0.09 0.08 0.36 -0.75 4.32 3.91 2tmpA44 LYS 116 HB2 -0.12 0.03 0.05 -0.04 1.87 1.79 2tmpA44 LYS 116 HB3 -0.11 -0.01 0.03 -0.04 1.79 1.65 2tmpA44 LYS 116 HG2 -0.18 -0.15 0.02 -0.04 1.46 1.11 2tmpA44 LYS 116 HG3 -0.23 0.16 -0.15 -0.04 1.46 1.19 2tmpA44 LYS 116 HD2 -0.12 0.01 -0.04 -0.04 1.69 1.50 2tmpA44 LYS 116 HD3 -0.13 -0.09 -0.01 -0.04 1.68 1.41 2tmpA44 LYS 116 HE2 -0.15 -0.07 -0.01 -0.04 2.99 2.73 2tmpA44 LYS 116 HE3 -0.18 0.03 -0.18 -0.04 2.99 2.62 2tmpA44 SER 117 H -0.30 0.16 -0.95 -0.55 8.46 6.83 2tmpA44 SER 117 HA -0.10 0.07 0.69 -0.75 4.49 4.39 2tmpA44 SER 117 HB2 -0.60 0.12 0.17 -0.04 3.95 3.60 2tmpA44 SER 117 HB3 -0.01 0.04 -0.00 -0.04 3.93 3.92 2tmpA44 LEU 118 H -0.06 0.39 -0.32 -0.55 8.37 7.83 2tmpA44 LEU 118 HA 0.06 0.14 0.51 -0.75 4.35 4.32 2tmpA44 LEU 118 HB2 -0.03 0.06 0.21 -0.04 1.64 1.84 2tmpA44 LEU 118 HB3 -0.23 -0.02 0.08 -0.04 1.64 1.43 2tmpA44 LEU 118 HG 0.29 0.05 -0.08 -0.04 1.64 1.85 2tmpA44 LEU 118 HD13 0.25 0.00 -0.18 -0.04 0.93 0.96 2tmpA44 LEU 118 HD23 -1.27 -0.02 -0.02 -0.04 0.89 -0.46 2tmpA44 ASN 119 H 0.01 0.07 -0.62 -0.55 8.53 7.44 2tmpA44 ASN 119 HA 0.09 0.08 0.44 -0.75 4.76 4.61 2tmpA44 ASN 119 HB2 0.04 -0.05 0.04 -0.04 2.88 2.87 2tmpA44 ASN 119 HB3 -0.01 0.18 0.09 -0.04 2.79 3.00 2tmpA44 ASN 119 HD21 0.34 -0.06 -0.26 -0.04 7.03 7.00 2tmpA44 ASN 119 HD22 0.17 0.06 -0.32 -0.04 7.74 7.60 2tmpA44 HIS 120 H 0.13 0.04 -0.18 -0.55 8.41 7.86 2tmpA44 HIS 120 HA 0.04 0.10 0.38 -0.75 4.63 4.40 2tmpA44 HIS 120 HB2 0.00 -0.01 0.08 -0.04 3.26 3.29 2tmpA44 HIS 120 HB3 -0.01 -0.11 0.03 -0.04 3.20 3.07 2tmpA44 HIS 120 HD2 -0.04 0.07 0.10 -0.04 6.97 7.05 2tmpA44 HIS 120 HE1 -0.00 0.00 -0.04 -0.04 7.75 7.67 2tmpA44 ARG 121 H 0.20 -0.13 -0.09 -0.55 8.46 7.89 2tmpA44 ARG 121 HA 0.21 0.29 0.63 -0.75 4.34 4.71 2tmpA44 ARG 121 HB2 0.29 -0.27 0.13 -0.04 1.90 2.02 2tmpA44 ARG 121 HB3 0.30 0.07 0.04 -0.04 1.80 2.16 2tmpA44 ARG 121 HG2 0.12 0.48 -0.66 -0.04 1.67 1.57 2tmpA44 ARG 121 HG3 0.07 -0.10 -0.25 -0.04 1.67 1.35 2tmpA44 ARG 121 HD2 0.17 0.00 -0.00 -0.04 3.22 3.34 2tmpA44 ARG 121 HD3 0.10 0.09 0.00 -0.04 3.22 3.37 2tmpA44 TYR 122 H 0.07 0.05 0.13 -0.55 8.29 7.99 2tmpA44 TYR 122 HA 0.17 0.22 0.81 -0.75 4.56 5.00 2tmpA44 TYR 122 HB2 0.10 0.16 -0.21 -0.04 3.06 3.05 2tmpA44 TYR 122 HB3 0.09 -0.02 -0.27 -0.04 2.98 2.74 2tmpA44 TYR 122 HD2 0.07 0.08 -0.09 -0.04 7.15 7.17 2tmpA44 TYR 122 HE2 0.04 -0.01 -0.04 -0.04 6.85 6.80 2tmpA44 GLN 123 H -0.14 -0.16 0.02 -0.55 8.47 7.64 2tmpA44 GLN 123 HA -0.08 0.18 0.66 -0.75 4.36 4.36 2tmpA44 GLN 123 HB2 -0.85 0.08 -0.24 -0.04 2.15 1.10 2tmpA44 GLN 123 HB3 -0.33 -0.07 0.24 -0.04 2.02 1.82 2tmpA44 GLN 123 HG2 -0.07 -0.07 0.13 -0.04 2.40 2.35 2tmpA44 GLN 123 HG3 -0.10 0.20 0.10 -0.04 2.39 2.55 2tmpA44 GLN 123 HE21 -0.05 0.07 0.02 -0.04 6.97 6.97 2tmpA44 GLN 123 HE22 -0.03 -0.02 0.02 -0.04 7.69 7.62 2tmpA44 MET 124 H -0.02 0.31 -0.01 -0.55 8.47 8.20 2tmpA44 MET 124 HA -0.08 0.08 0.46 -0.75 4.52 4.23 2tmpA44 MET 124 HB2 -0.09 0.02 0.18 -0.04 2.15 2.22 2tmpA44 MET 124 HB3 -0.20 0.02 0.20 -0.04 2.03 2.01 2tmpA44 MET 124 HG2 -0.69 -0.06 0.12 -0.04 2.63 1.96 2tmpA44 MET 124 HG3 -0.14 -0.06 0.22 -0.04 2.56 2.54 2tmpA44 MET 124 HE3 -0.79 -0.00 -0.05 -0.04 2.10 1.22 2tmpA44 GLY 125 H 0.03 0.97 0.03 -0.55 8.43 8.91 2tmpA44 GLY 125 HA2 -0.01 0.04 0.29 -0.51 4.01 3.83 2tmpA44 GLY 125 HA3 0.00 -0.01 0.35 -0.51 4.01 3.84 2tmpA44 CYS 126 H -0.05 -0.19 -1.04 -0.55 8.50 6.67 2tmpA44 CYS 126 HA -0.06 0.11 0.30 -0.75 4.58 4.18 2tmpA44 CYS 126 HB2 -0.06 -0.05 0.03 -0.04 2.97 2.85 2tmpA44 CYS 126 HB3 -0.07 -0.03 -0.08 -0.04 2.97 2.75 2tmpA44 GLU 127 H -0.03 0.24 -0.03 -0.55 8.60 8.23 2tmpA44 GLU 127 HA -0.01 0.13 0.14 -0.75 4.29 3.79 2tmpA44 GLU 127 HB2 -0.02 0.37 -0.07 -0.04 2.09 2.33 2tmpA44 GLU 127 HB3 -0.02 -0.04 -0.12 -0.04 1.99 1.77 2tmpA44 GLU 127 HG2 -0.01 -0.05 0.02 -0.04 2.34 2.26 2tmpA44 GLU 127 HG3 -0.01 0.01 0.05 -0.04 2.34 2.35