============================================================================= 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 4.349 -11.589 0.205 -99.200 -91.000 PHE 12 1.000 10.030 -3.679 1.505 -99.200 -91.000 TYR 36 0.840 -20.172 -15.120 0.114 -99.200 -91.000 TYR 45 0.840 -5.091 3.386 2.206 -99.200 -91.000 PHE 53 1.000 11.690 3.847 1.763 -99.200 -91.000 PHE 62 1.000 -7.257 11.575 -3.298 -99.200 -91.000 TYR 64 0.840 -8.213 4.357 -6.254 -99.200 -91.000 TYR 84 0.840 0.448 4.143 3.465 -99.200 -91.000 HIS 97 0.900 -5.910 -0.929 -8.158 -99.200 -91.000 PHE 103 1.000 6.917 -3.238 0.425 -99.200 -91.000 TRP 107 1.040 9.732 3.859 6.921 -99.200 -91.000 TRP6 107 1.020 10.340 5.694 8.253 -99.200 -91.000 HIS 120 0.900 18.122 -5.376 -3.282 -99.200 -91.000 TYR 122 0.840 13.638 -1.424 -10.819 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2tmpA3 CYS 1 H -0.01 0.00 0.12 -0.55 8.50 8.06 2tmpA3 CYS 1 HA -0.01 -0.09 0.39 -0.75 4.58 4.12 2tmpA3 CYS 1 HB2 -0.03 -0.01 0.02 -0.04 2.97 2.91 2tmpA3 CYS 1 HB3 -0.02 0.03 -0.10 -0.04 2.97 2.84 2tmpA3 SER 2 H -0.00 1.13 0.42 -0.55 8.46 9.47 2tmpA3 SER 2 HA -0.00 0.07 0.41 -0.75 4.49 4.21 2tmpA3 SER 2 HB2 -0.02 -0.00 0.18 -0.04 3.95 4.07 2tmpA3 SER 2 HB3 -0.01 -0.04 0.11 -0.04 3.93 3.95 2tmpA3 CYS 3 H 0.00 -0.18 -0.78 -0.55 8.50 6.99 2tmpA3 CYS 3 HA 0.00 0.10 0.28 -0.75 4.58 4.21 2tmpA3 CYS 3 HB2 0.02 0.02 -0.02 -0.04 2.97 2.95 2tmpA3 CYS 3 HB3 0.03 -0.12 -0.16 -0.04 2.97 2.68 2tmpA3 SER 4 H 0.01 0.10 0.08 -0.55 8.46 8.09 2tmpA3 SER 4 HA -0.01 0.30 0.87 -0.75 4.49 4.90 2tmpA3 SER 4 HB2 -0.03 0.05 -0.01 -0.04 3.95 3.92 2tmpA3 SER 4 HB3 -0.01 0.02 0.02 -0.04 3.93 3.92 2tmpA3 PRO 5 HA -0.03 0.10 0.52 -0.51 4.44 4.52 2tmpA3 PRO 5 HB2 0.03 -0.03 0.00 -0.04 2.28 2.23 2tmpA3 PRO 5 HB3 0.06 0.45 0.06 -0.04 2.02 2.54 2tmpA3 PRO 5 HG2 0.01 -0.02 0.08 -0.04 2.03 2.06 2tmpA3 PRO 5 HG3 0.03 0.02 -0.02 -0.04 2.03 2.02 2tmpA3 PRO 5 HD2 -0.01 0.05 0.18 -0.04 3.68 3.86 2tmpA3 PRO 5 HD3 0.01 0.38 0.11 -0.04 3.65 4.10 2tmpA3 VAL 6 H -0.68 0.21 0.07 -0.55 8.24 7.29 2tmpA3 VAL 6 HA -0.16 0.15 0.53 -0.75 4.13 3.89 2tmpA3 VAL 6 HB -0.18 0.15 -0.31 -0.04 2.12 1.73 2tmpA3 VAL 6 HG13 -0.52 0.05 0.00 -0.04 0.97 0.47 2tmpA3 VAL 6 HG23 -0.10 0.02 0.07 -0.04 0.95 0.89 2tmpA3 HIS 7 H -0.20 0.15 0.10 -0.55 8.41 7.92 2tmpA3 HIS 7 HA -0.03 0.05 0.43 -0.75 4.63 4.33 2tmpA3 HIS 7 HB2 -0.01 -0.26 0.03 -0.04 3.26 2.98 2tmpA3 HIS 7 HB3 -0.01 0.09 0.08 -0.04 3.20 3.32 2tmpA3 HIS 7 HD2 0.06 0.08 -0.07 -0.04 6.97 6.99 2tmpA3 HIS 7 HE1 0.03 0.05 -0.00 -0.04 7.75 7.78 2tmpA3 PRO 8 HA -0.04 0.21 0.40 -0.51 4.44 4.50 2tmpA3 PRO 8 HB2 -0.11 -0.09 0.00 -0.04 2.28 2.04 2tmpA3 PRO 8 HB3 -0.06 0.11 0.01 -0.04 2.02 2.04 2tmpA3 PRO 8 HG2 -0.07 0.04 -0.01 -0.04 2.03 1.96 2tmpA3 PRO 8 HG3 -0.05 0.11 0.00 -0.04 2.03 2.05 2tmpA3 PRO 8 HD2 -0.02 0.08 0.16 -0.04 3.68 3.85 2tmpA3 PRO 8 HD3 -0.04 0.11 0.07 -0.04 3.65 3.75 2tmpA3 GLN 9 H -0.03 -0.15 -0.55 -0.55 8.47 7.19 2tmpA3 GLN 9 HA -0.32 0.27 0.81 -0.75 4.36 4.37 2tmpA3 GLN 9 HB2 -0.18 0.01 -0.17 -0.04 2.15 1.78 2tmpA3 GLN 9 HB3 -0.10 0.15 -0.00 -0.04 2.02 2.03 2tmpA3 GLN 9 HG2 -0.14 0.00 -0.09 -0.04 2.40 2.14 2tmpA3 GLN 9 HG3 -0.19 -0.07 -0.04 -0.04 2.39 2.05 2tmpA3 GLN 9 HE21 -0.23 0.06 -0.03 -0.04 6.97 6.73 2tmpA3 GLN 9 HE22 -0.18 -0.24 0.01 -0.04 7.69 7.24 2tmpA3 GLN 10 H 0.00 0.03 0.03 -0.55 8.47 7.99 2tmpA3 GLN 10 HA -0.03 0.15 0.34 -0.75 4.36 4.06 2tmpA3 GLN 10 HB2 0.02 0.04 0.02 -0.04 2.15 2.19 2tmpA3 GLN 10 HB3 -0.02 0.10 0.11 -0.04 2.02 2.16 2tmpA3 GLN 10 HG2 -0.01 0.11 0.02 -0.04 2.40 2.49 2tmpA3 GLN 10 HG3 0.05 -0.14 0.11 -0.04 2.39 2.37 2tmpA3 GLN 10 HE21 0.11 -0.05 0.04 -0.04 6.97 7.02 2tmpA3 GLN 10 HE22 0.04 0.05 0.02 -0.04 7.69 7.76 2tmpA3 ALA 11 H -0.00 0.02 -0.85 -0.55 8.40 7.02 2tmpA3 ALA 11 HA -0.07 0.15 0.66 -0.75 4.34 4.33 2tmpA3 ALA 11 HB3 -0.05 0.08 0.06 -0.04 1.41 1.45 2tmpA3 PHE 12 H 0.09 0.29 -0.14 -0.55 8.34 8.03 2tmpA3 PHE 12 HA 0.05 0.13 0.57 -0.75 4.62 4.61 2tmpA3 PHE 12 HB2 -0.25 0.10 0.08 -0.04 3.15 3.04 2tmpA3 PHE 12 HB3 -0.09 0.09 0.06 -0.04 3.06 3.08 2tmpA3 PHE 12 HD2 -0.59 -0.07 -0.22 -0.04 7.28 6.36 2tmpA3 PHE 12 HE2 -0.31 -0.01 -0.08 -0.04 7.38 6.94 2tmpA3 PHE 12 HZ 0.19 -0.13 -0.07 -0.04 7.32 7.27 2tmpA3 CYS 13 H 0.04 0.01 -0.67 -0.55 8.50 7.33 2tmpA3 CYS 13 HA 0.06 0.12 0.89 -0.75 4.58 4.89 2tmpA3 CYS 13 HB2 -0.01 -0.05 -0.04 -0.04 2.97 2.84 2tmpA3 CYS 13 HB3 0.00 0.09 -0.03 -0.04 2.97 2.98 2tmpA3 ASN 14 H 0.05 -0.08 -0.30 -0.55 8.53 7.65 2tmpA3 ASN 14 HA 0.02 0.19 0.79 -0.75 4.76 5.01 2tmpA3 ASN 14 HB2 -0.05 0.29 0.29 -0.04 2.88 3.37 2tmpA3 ASN 14 HB3 -0.00 -0.10 0.01 -0.04 2.79 2.65 2tmpA3 ASN 14 HD21 -0.09 0.15 0.07 -0.04 7.03 7.12 2tmpA3 ASN 14 HD22 -0.05 -0.05 0.01 -0.04 7.74 7.61 2tmpA3 ALA 15 H 0.15 0.22 -0.03 -0.55 8.40 8.20 2tmpA3 ALA 15 HA 0.07 -0.16 0.01 -0.75 4.34 3.51 2tmpA3 ALA 15 HB3 0.17 0.02 -0.18 -0.04 1.41 1.38 2tmpA3 ASP 16 H 0.03 0.15 -0.10 -0.55 8.40 7.93 2tmpA3 ASP 16 HA 0.10 0.17 0.57 -0.75 4.63 4.72 2tmpA3 ASP 16 HB2 0.04 0.03 -0.01 -0.04 2.71 2.73 2tmpA3 ASP 16 HB3 0.03 -0.05 0.17 -0.04 2.70 2.81 2tmpA3 VAL 17 H 0.01 -0.16 0.03 -0.55 8.24 7.57 2tmpA3 VAL 17 HA 0.02 0.43 0.77 -0.75 4.13 4.60 2tmpA3 VAL 17 HB 0.00 0.23 -0.10 -0.04 2.12 2.21 2tmpA3 VAL 17 HG13 -0.01 -0.08 0.18 -0.04 0.97 1.02 2tmpA3 VAL 17 HG23 0.00 -0.04 0.07 -0.04 0.95 0.94 2tmpA3 VAL 18 H 0.05 0.77 0.06 -0.55 8.24 8.57 2tmpA3 VAL 18 HA -0.11 0.53 0.94 -0.75 4.13 4.74 2tmpA3 VAL 18 HB 0.16 -0.24 0.14 -0.04 2.12 2.14 2tmpA3 VAL 18 HG13 -0.13 0.05 -0.08 -0.04 0.97 0.76 2tmpA3 VAL 18 HG23 0.07 0.07 0.01 -0.04 0.95 1.06 2tmpA3 ILE 19 H 0.00 1.04 0.18 -0.55 8.25 8.91 2tmpA3 ILE 19 HA -0.02 -0.25 0.72 -0.75 4.18 3.87 2tmpA3 ILE 19 HB -0.07 0.30 0.28 -0.04 1.89 2.36 2tmpA3 ILE 19 HG12 0.03 0.23 0.10 -0.04 1.49 1.80 2tmpA3 ILE 19 HG13 -0.03 -0.22 0.04 -0.04 1.21 0.96 2tmpA3 ILE 19 HG23 -0.00 0.05 -0.37 -0.04 0.93 0.58 2tmpA3 ILE 19 HD13 0.01 -0.01 -0.04 -0.04 0.88 0.81 2tmpA3 ARG 20 H -0.29 0.01 -0.17 -0.55 8.46 7.45 2tmpA3 ARG 20 HA -0.18 0.14 -0.07 -0.75 4.34 3.47 2tmpA3 ARG 20 HB2 -0.68 -0.01 0.03 -0.04 1.90 1.20 2tmpA3 ARG 20 HB3 -0.91 0.04 -0.01 -0.04 1.80 0.89 2tmpA3 ARG 20 HG2 -0.63 -0.01 -0.10 -0.04 1.67 0.89 2tmpA3 ARG 20 HG3 -0.61 -0.14 -0.05 -0.04 1.67 0.83 2tmpA3 ARG 20 HD2 -1.89 0.05 -0.04 -0.04 3.22 1.30 2tmpA3 ARG 20 HD3 -1.21 -0.03 -0.03 -0.04 3.22 1.91 2tmpA3 THR 21 H -0.19 0.38 -0.85 -0.55 8.28 7.07 2tmpA3 THR 21 HA -0.27 -0.34 0.52 -0.75 4.39 3.55 2tmpA3 THR 21 HB -0.13 0.06 0.14 -0.04 4.32 4.35 2tmpA3 THR 21 HG23 -0.11 0.10 -0.03 -0.04 1.22 1.14 2tmpA3 LYS 22 H -0.28 -0.02 0.21 -0.55 8.42 7.77 2tmpA3 LYS 22 HA -0.49 0.12 1.04 -0.75 4.32 4.24 2tmpA3 LYS 22 HB2 -0.16 0.24 0.09 -0.04 1.87 1.99 2tmpA3 LYS 22 HB3 -0.21 0.09 0.04 -0.04 1.79 1.67 2tmpA3 LYS 22 HG2 -0.17 -0.13 0.02 -0.04 1.46 1.15 2tmpA3 LYS 22 HG3 -0.14 -0.10 0.10 -0.04 1.46 1.28 2tmpA3 LYS 22 HD2 -0.11 0.04 -0.03 -0.04 1.69 1.55 2tmpA3 LYS 22 HD3 -0.09 0.04 -0.03 -0.04 1.68 1.56 2tmpA3 LYS 22 HE2 -0.08 -0.07 -0.11 -0.04 2.99 2.69 2tmpA3 LYS 22 HE3 -0.08 0.18 0.01 -0.04 2.99 3.05 2tmpA3 ALA 23 H -0.35 0.14 -0.07 -0.55 8.40 7.58 2tmpA3 ALA 23 HA -0.08 0.10 0.60 -0.75 4.34 4.21 2tmpA3 ALA 23 HB3 0.09 0.01 -0.14 -0.04 1.41 1.33 2tmpA3 VAL 24 H -0.06 0.23 0.07 -0.55 8.24 7.93 2tmpA3 VAL 24 HA -0.01 0.37 0.80 -0.75 4.13 4.54 2tmpA3 VAL 24 HB -0.03 0.01 0.01 -0.04 2.12 2.08 2tmpA3 VAL 24 HG13 -0.05 -0.03 -0.20 -0.04 0.97 0.66 2tmpA3 VAL 24 HG23 -0.06 0.02 0.02 -0.04 0.95 0.89 2tmpA3 SER 25 H -0.04 0.24 0.10 -0.55 8.46 8.21 2tmpA3 SER 25 HA -0.01 0.23 0.98 -0.75 4.49 4.94 2tmpA3 SER 25 HB2 -0.03 0.01 0.07 -0.04 3.95 3.96 2tmpA3 SER 25 HB3 -0.08 0.22 0.18 -0.04 3.93 4.21 2tmpA3 GLU 26 H -0.01 0.27 0.18 -0.55 8.60 8.50 2tmpA3 GLU 26 HA -0.03 -0.14 0.43 -0.75 4.29 3.80 2tmpA3 GLU 26 HB2 -0.01 -0.01 -0.13 -0.04 2.09 1.89 2tmpA3 GLU 26 HB3 -0.07 -0.17 0.06 -0.04 1.99 1.77 2tmpA3 GLU 26 HG2 -0.10 0.08 0.01 -0.04 2.34 2.28 2tmpA3 GLU 26 HG3 0.11 -0.02 0.13 -0.04 2.34 2.53 2tmpA3 LYS 27 H -0.07 0.13 0.13 -0.55 8.42 8.06 2tmpA3 LYS 27 HA 0.00 0.14 0.65 -0.75 4.32 4.36 2tmpA3 LYS 27 HB2 0.11 0.15 -0.18 -0.04 1.87 1.90 2tmpA3 LYS 27 HB3 0.04 -0.03 0.05 -0.04 1.79 1.80 2tmpA3 LYS 27 HG2 -0.01 -0.01 -0.23 -0.04 1.46 1.16 2tmpA3 LYS 27 HG3 0.01 0.00 -0.04 -0.04 1.46 1.40 2tmpA3 LYS 27 HD2 0.01 0.02 -0.05 -0.04 1.69 1.63 2tmpA3 LYS 27 HD3 0.06 0.04 0.00 -0.04 1.68 1.74 2tmpA3 LYS 27 HE2 0.32 -0.02 -0.07 -0.04 2.99 3.18 2tmpA3 LYS 27 HE3 0.03 -0.01 -0.05 -0.04 2.99 2.92 2tmpA3 GLU 28 H -0.02 0.23 0.07 -0.55 8.60 8.33 2tmpA3 GLU 28 HA -0.05 0.02 0.58 -0.75 4.29 4.09 2tmpA3 GLU 28 HB2 -0.02 0.01 0.08 -0.04 2.09 2.12 2tmpA3 GLU 28 HB3 -0.01 0.04 0.19 -0.04 1.99 2.17 2tmpA3 GLU 28 HG2 -0.01 -0.01 -0.33 -0.04 2.34 1.94 2tmpA3 GLU 28 HG3 -0.02 -0.01 -0.06 -0.04 2.34 2.21 2tmpA3 VAL 29 H -0.05 0.30 0.08 -0.55 8.24 8.01 2tmpA3 VAL 29 HA -0.01 0.13 0.88 -0.75 4.13 4.37 2tmpA3 VAL 29 HB -0.00 0.09 0.01 -0.04 2.12 2.18 2tmpA3 VAL 29 HG13 -0.04 0.02 -0.17 -0.04 0.97 0.74 2tmpA3 VAL 29 HG23 -0.08 -0.03 0.00 -0.04 0.95 0.81 2tmpA3 ASP 30 H 0.00 0.17 0.13 -0.55 8.40 8.16 2tmpA3 ASP 30 HA 0.00 0.00 0.39 -0.75 4.63 4.27 2tmpA3 ASP 30 HB2 0.01 0.07 0.13 -0.04 2.71 2.88 2tmpA3 ASP 30 HB3 0.01 -0.10 0.05 -0.04 2.70 2.61 2tmpA3 SER 31 H 0.01 0.01 0.26 -0.55 8.46 8.20 2tmpA3 SER 31 HA 0.03 0.25 0.72 -0.75 4.49 4.73 2tmpA3 SER 31 HB2 0.05 0.15 -0.02 -0.04 3.95 4.09 2tmpA3 SER 31 HB3 0.03 -0.24 -0.03 -0.04 3.93 3.65 2tmpA3 GLY 32 H 0.01 -0.06 0.13 -0.55 8.43 7.97 2tmpA3 GLY 32 HA2 0.01 0.03 0.37 -0.51 4.01 3.91 2tmpA3 GLY 32 HA3 0.01 0.23 0.50 -0.51 4.01 4.25 2tmpA3 ASN 33 H 0.01 0.12 0.16 -0.55 8.53 8.28 2tmpA3 ASN 33 HA 0.02 0.06 0.70 -0.75 4.76 4.79 2tmpA3 ASN 33 HB2 0.02 0.04 -0.04 -0.04 2.88 2.86 2tmpA3 ASN 33 HB3 0.02 0.00 -0.40 -0.04 2.79 2.37 2tmpA3 ASN 33 HD21 0.02 0.05 -0.39 -0.04 7.03 6.67 2tmpA3 ASN 33 HD22 0.01 -0.04 -0.07 -0.04 7.74 7.60 2tmpA3 ASP 34 H 0.05 0.62 0.18 -0.55 8.40 8.70 2tmpA3 ASP 34 HA 0.03 0.27 0.70 -0.75 4.63 4.88 2tmpA3 ASP 34 HB2 0.04 0.15 0.03 -0.04 2.71 2.88 2tmpA3 ASP 34 HB3 0.08 -0.28 0.12 -0.04 2.70 2.59 2tmpA3 ILE 35 H 0.05 0.20 0.15 -0.55 8.25 8.11 2tmpA3 ILE 35 HA 0.05 0.20 0.57 -0.75 4.18 4.24 2tmpA3 ILE 35 HB 0.06 0.00 0.09 -0.04 1.89 2.00 2tmpA3 ILE 35 HG12 0.02 0.04 0.04 -0.04 1.49 1.55 2tmpA3 ILE 35 HG13 0.03 0.06 -0.02 -0.04 1.21 1.23 2tmpA3 ILE 35 HG23 0.05 0.02 0.10 -0.04 0.93 1.06 2tmpA3 ILE 35 HD13 0.02 -0.01 0.05 -0.04 0.88 0.90 2tmpA3 TYR 36 H 0.16 -0.07 -0.44 -0.55 8.29 7.38 2tmpA3 TYR 36 HA 0.00 0.29 0.83 -0.75 4.56 4.92 2tmpA3 TYR 36 HB2 0.00 -0.03 0.00 -0.04 3.06 2.99 2tmpA3 TYR 36 HB3 0.00 -0.11 -0.02 -0.04 2.98 2.81 2tmpA3 TYR 36 HD2 0.00 0.00 -0.01 -0.04 7.15 7.10 2tmpA3 TYR 36 HE2 0.00 0.01 0.00 -0.04 6.85 6.83 2tmpA3 GLY 37 H 0.06 0.29 -0.33 -0.55 8.43 7.90 2tmpA3 GLY 37 HA2 0.00 0.07 0.26 -0.51 4.01 3.83 2tmpA3 GLY 37 HA3 -0.04 0.16 0.51 -0.51 4.01 4.13 2tmpA3 ASN 38 H 0.12 -0.10 -0.54 -0.55 8.53 7.45 2tmpA3 ASN 38 HA 0.04 0.20 0.48 -0.75 4.76 4.73 2tmpA3 ASN 38 HB2 0.07 0.16 -0.02 -0.04 2.88 3.05 2tmpA3 ASN 38 HB3 0.15 0.06 -0.01 -0.04 2.79 2.95 2tmpA3 ASN 38 HD21 0.07 0.09 -0.06 -0.04 7.03 7.09 2tmpA3 ASN 38 HD22 0.04 -0.04 -0.05 -0.04 7.74 7.65 2tmpA3 PRO 39 HA 0.02 0.03 0.40 -0.51 4.44 4.38 2tmpA3 PRO 39 HB2 0.01 -0.00 -0.12 -0.04 2.28 2.13 2tmpA3 PRO 39 HB3 0.01 -0.00 -0.00 -0.04 2.02 1.99 2tmpA3 PRO 39 HG2 0.02 0.04 0.06 -0.04 2.03 2.10 2tmpA3 PRO 39 HG3 0.01 0.05 0.06 -0.04 2.03 2.11 2tmpA3 PRO 39 HD2 0.03 0.10 0.18 -0.04 3.68 3.95 2tmpA3 PRO 39 HD3 0.03 0.18 0.22 -0.04 3.65 4.04 2tmpA3 ILE 40 H 0.02 1.11 0.33 -0.55 8.25 9.15 2tmpA3 ILE 40 HA 0.01 0.01 0.40 -0.75 4.18 3.86 2tmpA3 ILE 40 HB 0.02 -0.10 -0.06 -0.04 1.89 1.71 2tmpA3 ILE 40 HG12 0.02 -0.15 -0.15 -0.04 1.49 1.17 2tmpA3 ILE 40 HG13 0.02 0.01 -0.45 -0.04 1.21 0.75 2tmpA3 ILE 40 HG23 0.01 -0.02 -0.16 -0.04 0.93 0.71 2tmpA3 ILE 40 HD13 0.02 0.08 -0.09 -0.04 0.88 0.85 2tmpA3 LYS 41 H 0.01 -0.12 0.04 -0.55 8.42 7.80 2tmpA3 LYS 41 HA 0.00 -0.00 0.40 -0.75 4.32 3.97 2tmpA3 LYS 41 HB2 0.00 -0.09 -0.24 -0.04 1.87 1.50 2tmpA3 LYS 41 HB3 -0.00 0.33 0.05 -0.04 1.79 2.13 2tmpA3 LYS 41 HG2 -0.02 -0.03 -0.06 -0.04 1.46 1.32 2tmpA3 LYS 41 HG3 -0.03 -0.09 -0.17 -0.04 1.46 1.13 2tmpA3 LYS 41 HD2 -0.02 -0.15 -0.31 -0.04 1.69 1.17 2tmpA3 LYS 41 HD3 -0.01 0.11 -0.57 -0.04 1.68 1.17 2tmpA3 LYS 41 HE2 -0.00 0.01 -0.13 -0.04 2.99 2.82 2tmpA3 LYS 41 HE3 -0.01 0.01 -0.11 -0.04 2.99 2.84 2tmpA3 ARG 42 H -0.00 0.67 0.10 -0.55 8.46 8.68 2tmpA3 ARG 42 HA -0.01 0.29 1.13 -0.75 4.34 5.00 2tmpA3 ARG 42 HB2 0.13 -0.03 0.26 -0.04 1.90 2.22 2tmpA3 ARG 42 HB3 0.08 -0.01 0.04 -0.04 1.80 1.88 2tmpA3 ARG 42 HG2 0.05 -0.21 -0.21 -0.04 1.67 1.26 2tmpA3 ARG 42 HG3 0.07 0.10 0.01 -0.04 1.67 1.81 2tmpA3 ARG 42 HD2 0.26 -0.01 0.00 -0.04 3.22 3.43 2tmpA3 ARG 42 HD3 0.10 -0.02 -0.05 -0.04 3.22 3.21 2tmpA3 ILE 43 H -0.07 0.04 -0.13 -0.55 8.25 7.54 2tmpA3 ILE 43 HA -0.11 0.02 0.50 -0.75 4.18 3.84 2tmpA3 ILE 43 HB -0.12 -0.05 -0.13 -0.04 1.89 1.55 2tmpA3 ILE 43 HG12 -0.07 0.04 -0.10 -0.04 1.49 1.33 2tmpA3 ILE 43 HG13 -0.07 -0.08 -0.34 -0.04 1.21 0.67 2tmpA3 ILE 43 HG23 -0.27 -0.01 -0.27 -0.04 0.93 0.34 2tmpA3 ILE 43 HD13 -0.04 -0.03 0.00 -0.04 0.88 0.77 2tmpA3 GLN 44 H -0.14 0.12 0.39 -0.55 8.47 8.29 2tmpA3 GLN 44 HA -0.34 0.33 0.92 -0.75 4.36 4.51 2tmpA3 GLN 44 HB2 -0.01 -0.18 0.13 -0.04 2.15 2.05 2tmpA3 GLN 44 HB3 0.07 -0.06 0.13 -0.04 2.02 2.11 2tmpA3 GLN 44 HG2 -0.17 0.04 0.07 -0.04 2.40 2.31 2tmpA3 GLN 44 HG3 -0.11 -0.00 0.01 -0.04 2.39 2.24 2tmpA3 GLN 44 HE21 -5.41 -0.02 -0.09 -0.04 6.97 1.41 2tmpA3 GLN 44 HE22 -0.90 -0.03 -0.07 -0.04 7.69 6.64 2tmpA3 TYR 45 H 0.05 0.32 0.13 -0.55 8.29 8.23 2tmpA3 TYR 45 HA -0.04 0.30 0.85 -0.75 4.56 4.91 2tmpA3 TYR 45 HB2 0.04 0.10 -0.06 -0.04 3.06 3.10 2tmpA3 TYR 45 HB3 0.06 -0.15 0.16 -0.04 2.98 3.01 2tmpA3 TYR 45 HD2 0.02 0.05 -0.21 -0.04 7.15 6.98 2tmpA3 TYR 45 HE2 -0.02 0.15 -0.09 -0.04 6.85 6.84 2tmpA3 GLU 46 H -0.12 0.11 -0.22 -0.55 8.60 7.82 2tmpA3 GLU 46 HA -0.94 0.27 0.58 -0.75 4.29 3.45 2tmpA3 GLU 46 HB2 -0.32 -0.08 -0.12 -0.04 2.09 1.53 2tmpA3 GLU 46 HB3 -0.21 -0.15 0.09 -0.04 1.99 1.68 2tmpA3 GLU 46 HG2 -0.38 0.11 0.07 -0.04 2.34 2.10 2tmpA3 GLU 46 HG3 -1.64 0.04 0.05 -0.04 2.34 0.74 2tmpA3 ILE 47 H -0.15 0.63 0.41 -0.55 8.25 8.60 2tmpA3 ILE 47 HA -0.11 -0.06 0.67 -0.75 4.18 3.93 2tmpA3 ILE 47 HB -0.19 -0.26 -0.05 -0.04 1.89 1.34 2tmpA3 ILE 47 HG12 -0.07 0.26 -0.04 -0.04 1.49 1.59 2tmpA3 ILE 47 HG13 -0.09 -0.21 -0.01 -0.04 1.21 0.85 2tmpA3 ILE 47 HG23 -0.05 -0.04 -0.25 -0.04 0.93 0.54 2tmpA3 ILE 47 HD13 0.01 -0.01 -0.06 -0.04 0.88 0.78 2tmpA3 LYS 48 H -0.15 0.12 0.36 -0.55 8.42 8.19 2tmpA3 LYS 48 HA -0.09 0.28 0.93 -0.75 4.32 4.69 2tmpA3 LYS 48 HB2 -0.09 -0.01 0.01 -0.04 1.87 1.74 2tmpA3 LYS 48 HB3 -0.10 -0.04 0.04 -0.04 1.79 1.66 2tmpA3 LYS 48 HG2 -0.06 0.05 0.16 -0.04 1.46 1.56 2tmpA3 LYS 48 HG3 -0.06 0.06 0.11 -0.04 1.46 1.53 2tmpA3 LYS 48 HD2 -0.06 -0.00 0.02 -0.04 1.69 1.61 2tmpA3 LYS 48 HD3 -0.04 0.00 0.03 -0.04 1.68 1.63 2tmpA3 LYS 48 HE2 -0.06 0.01 -0.02 -0.04 2.99 2.88 2tmpA3 LYS 48 HE3 -0.07 -0.03 -0.01 -0.04 2.99 2.84 2tmpA3 GLN 49 H -0.13 -0.09 0.07 -0.55 8.47 7.78 2tmpA3 GLN 49 HA -0.13 -0.17 0.46 -0.75 4.36 3.76 2tmpA3 GLN 49 HB2 -0.06 0.17 -0.22 -0.04 2.15 2.00 2tmpA3 GLN 49 HB3 -0.07 0.10 -0.05 -0.04 2.02 1.96 2tmpA3 GLN 49 HG2 -0.05 -0.09 0.03 -0.04 2.40 2.25 2tmpA3 GLN 49 HG3 -0.02 0.06 -0.12 -0.04 2.39 2.27 2tmpA3 GLN 49 HE21 -0.05 0.15 -0.09 -0.04 6.97 6.94 2tmpA3 GLN 49 HE22 -0.05 0.10 -0.05 -0.04 7.69 7.64 2tmpA3 ILE 50 H -0.20 -0.13 0.10 -0.55 8.25 7.48 2tmpA3 ILE 50 HA -0.13 0.33 0.94 -0.75 4.18 4.56 2tmpA3 ILE 50 HB -0.15 0.07 0.04 -0.04 1.89 1.80 2tmpA3 ILE 50 HG12 -0.32 -0.03 -0.28 -0.04 1.49 0.82 2tmpA3 ILE 50 HG13 -0.25 -0.01 -0.22 -0.04 1.21 0.69 2tmpA3 ILE 50 HG23 -0.19 -0.01 -0.16 -0.04 0.93 0.53 2tmpA3 ILE 50 HD13 -0.28 -0.01 -0.05 -0.04 0.88 0.50 2tmpA3 LYS 51 H -0.23 -0.05 -0.05 -0.55 8.42 7.53 2tmpA3 LYS 51 HA -0.21 0.30 0.64 -0.75 4.32 4.30 2tmpA3 LYS 51 HB2 -0.45 0.07 -0.24 -0.04 1.87 1.21 2tmpA3 LYS 51 HB3 -0.53 -0.25 -0.03 -0.04 1.79 0.94 2tmpA3 LYS 51 HG2 -0.39 -0.04 0.04 -0.04 1.46 1.03 2tmpA3 LYS 51 HG3 -0.26 0.19 0.13 -0.04 1.46 1.48 2tmpA3 LYS 51 HD2 -0.56 -0.02 -0.08 -0.04 1.69 0.99 2tmpA3 LYS 51 HD3 -0.52 -0.02 -0.03 -0.04 1.68 1.07 2tmpA3 LYS 51 HE2 -0.17 0.03 0.00 -0.04 2.99 2.80 2tmpA3 LYS 51 HE3 -0.20 0.08 -0.02 -0.04 2.99 2.80 2tmpA3 MET 52 H -0.19 0.29 -0.01 -0.55 8.47 8.01 2tmpA3 MET 52 HA -0.07 -0.00 0.88 -0.75 4.52 4.57 2tmpA3 MET 52 HB2 -0.02 0.04 0.03 -0.04 2.15 2.16 2tmpA3 MET 52 HB3 -0.06 -0.03 -0.22 -0.04 2.03 1.68 2tmpA3 MET 52 HG2 -0.07 -0.07 0.04 -0.04 2.63 2.49 2tmpA3 MET 52 HG3 -0.02 0.11 0.10 -0.04 2.56 2.71 2tmpA3 MET 52 HE3 -0.07 -0.02 -0.11 -0.04 2.10 1.86 2tmpA3 PHE 53 H -0.08 -0.21 0.00 -0.55 8.34 7.50 2tmpA3 PHE 53 HA 0.02 0.01 0.38 -0.75 4.62 4.27 2tmpA3 PHE 53 HB2 -0.01 -0.11 -0.26 -0.04 3.15 2.73 2tmpA3 PHE 53 HB3 0.08 0.12 0.08 -0.04 3.06 3.30 2tmpA3 PHE 53 HD2 0.06 0.03 -0.03 -0.04 7.28 7.29 2tmpA3 PHE 53 HE2 0.23 -0.02 -0.04 -0.04 7.38 7.52 2tmpA3 PHE 53 HZ 0.57 -0.01 -0.02 -0.04 7.32 7.82 2tmpA3 LYS 54 H 0.21 0.21 0.12 -0.55 8.42 8.40 2tmpA3 LYS 54 HA 0.11 0.27 0.99 -0.75 4.32 4.92 2tmpA3 LYS 54 HB2 0.17 0.21 0.10 -0.04 1.87 2.30 2tmpA3 LYS 54 HB3 0.14 -0.24 0.22 -0.04 1.79 1.87 2tmpA3 LYS 54 HG2 0.22 0.06 0.13 -0.04 1.46 1.83 2tmpA3 LYS 54 HG3 0.10 -0.13 -0.02 -0.04 1.46 1.37 2tmpA3 LYS 54 HD2 0.09 0.04 0.09 -0.04 1.69 1.87 2tmpA3 LYS 54 HD3 0.08 -0.08 -0.16 -0.04 1.68 1.48 2tmpA3 LYS 54 HE2 -0.05 -0.05 -0.17 -0.04 2.99 2.67 2tmpA3 LYS 54 HE3 0.01 0.16 -0.35 -0.04 2.99 2.76 2tmpA3 GLY 55 H 0.04 0.34 -0.15 -0.55 8.43 8.12 2tmpA3 GLY 55 HA2 0.01 0.14 0.88 -0.51 4.01 4.53 2tmpA3 GLY 55 HA3 0.01 -0.07 0.22 -0.51 4.01 3.66 2tmpA3 PRO 56 HA -0.02 0.20 0.49 -0.51 4.44 4.60 2tmpA3 PRO 56 HB2 -0.01 -0.22 0.13 -0.04 2.28 2.13 2tmpA3 PRO 56 HB3 -0.01 0.12 0.12 -0.04 2.02 2.21 2tmpA3 PRO 56 HG2 -0.00 -0.14 -0.05 -0.04 2.03 1.79 2tmpA3 PRO 56 HG3 -0.00 0.16 0.08 -0.04 2.03 2.22 2tmpA3 PRO 56 HD2 -0.00 0.03 0.07 -0.04 3.68 3.74 2tmpA3 PRO 56 HD3 0.00 0.17 0.19 -0.04 3.65 3.97 2tmpA3 GLU 57 H -0.01 0.05 0.16 -0.55 8.60 8.25 2tmpA3 GLU 57 HA -0.01 0.26 0.72 -0.75 4.29 4.51 2tmpA3 GLU 57 HB2 -0.01 -0.02 0.01 -0.04 2.09 2.04 2tmpA3 GLU 57 HB3 -0.01 0.05 0.08 -0.04 1.99 2.06 2tmpA3 GLU 57 HG2 -0.02 0.09 -0.06 -0.04 2.34 2.31 2tmpA3 GLU 57 HG3 -0.02 -0.07 0.11 -0.04 2.34 2.32 2tmpA3 LYS 58 H -0.01 -0.08 0.05 -0.55 8.42 7.82 2tmpA3 LYS 58 HA -0.01 0.15 0.51 -0.75 4.32 4.22 2tmpA3 LYS 58 HB2 -0.01 -0.04 0.15 -0.04 1.87 1.93 2tmpA3 LYS 58 HB3 -0.00 -0.07 0.20 -0.04 1.79 1.88 2tmpA3 LYS 58 HG2 0.00 0.04 -0.02 -0.04 1.46 1.44 2tmpA3 LYS 58 HG3 -0.00 0.05 0.01 -0.04 1.46 1.47 2tmpA3 LYS 58 HD2 -0.01 -0.03 0.03 -0.04 1.69 1.64 2tmpA3 LYS 58 HD3 -0.00 0.02 -0.00 -0.04 1.68 1.65 2tmpA3 LYS 58 HE2 -0.01 0.05 -0.02 -0.04 2.99 2.97 2tmpA3 LYS 58 HE3 -0.01 -0.05 -0.02 -0.04 2.99 2.88 2tmpA3 ASP 59 H 0.00 0.06 0.07 -0.55 8.40 7.98 2tmpA3 ASP 59 HA -0.00 0.04 0.13 -0.75 4.63 4.05 2tmpA3 ASP 59 HB2 -0.01 0.37 0.46 -0.04 2.71 3.49 2tmpA3 ASP 59 HB3 0.01 -0.01 -0.35 -0.04 2.70 2.30 2tmpA3 ILE 60 H 0.02 0.10 0.02 -0.55 8.25 7.84 2tmpA3 ILE 60 HA 0.07 0.08 0.96 -0.75 4.18 4.53 2tmpA3 ILE 60 HB 0.06 -0.15 0.06 -0.04 1.89 1.82 2tmpA3 ILE 60 HG12 0.02 -0.07 -0.08 -0.04 1.49 1.31 2tmpA3 ILE 60 HG13 0.03 0.09 -0.06 -0.04 1.21 1.23 2tmpA3 ILE 60 HG23 0.11 0.02 -0.39 -0.04 0.93 0.62 2tmpA3 ILE 60 HD13 0.02 -0.02 -0.11 -0.04 0.88 0.73 2tmpA3 GLU 61 H 0.03 0.05 0.05 -0.55 8.60 8.19 2tmpA3 GLU 61 HA -0.03 -0.14 0.24 -0.75 4.29 3.60 2tmpA3 GLU 61 HB2 0.07 0.11 -0.57 -0.04 2.09 1.66 2tmpA3 GLU 61 HB3 0.08 0.09 0.05 -0.04 1.99 2.17 2tmpA3 GLU 61 HG2 -0.06 -0.16 -0.26 -0.04 2.34 1.82 2tmpA3 GLU 61 HG3 -0.02 -0.00 -0.22 -0.04 2.34 2.06 2tmpA3 PHE 62 H 0.20 -0.03 -1.02 -0.55 8.34 6.94 2tmpA3 PHE 62 HA 0.08 0.14 0.65 -0.75 4.62 4.74 2tmpA3 PHE 62 HB2 0.07 0.24 0.00 -0.04 3.15 3.42 2tmpA3 PHE 62 HB3 0.12 -0.00 0.13 -0.04 3.06 3.26 2tmpA3 PHE 62 HD2 -0.01 -0.01 -0.12 -0.04 7.28 7.11 2tmpA3 PHE 62 HE2 -0.02 -0.03 -0.05 -0.04 7.38 7.24 2tmpA3 PHE 62 HZ -0.00 -0.01 -0.02 -0.04 7.32 7.24 2tmpA3 ILE 63 H 0.23 0.31 0.09 -0.55 8.25 8.32 2tmpA3 ILE 63 HA 0.34 0.03 0.82 -0.75 4.18 4.62 2tmpA3 ILE 63 HB 0.43 0.05 -0.09 -0.04 1.89 2.24 2tmpA3 ILE 63 HG12 0.16 -0.15 -0.19 -0.04 1.49 1.27 2tmpA3 ILE 63 HG13 0.16 0.03 -0.06 -0.04 1.21 1.30 2tmpA3 ILE 63 HG23 0.17 0.01 -0.06 -0.04 0.93 1.01 2tmpA3 ILE 63 HD13 0.10 -0.00 -0.09 -0.04 0.88 0.84 2tmpA3 TYR 64 H 0.42 0.11 0.08 -0.55 8.29 8.35 2tmpA3 TYR 64 HA 0.03 0.31 1.01 -0.75 4.56 5.15 2tmpA3 TYR 64 HB2 0.22 0.07 0.20 -0.04 3.06 3.51 2tmpA3 TYR 64 HB3 0.18 0.06 0.06 -0.04 2.98 3.24 2tmpA3 TYR 64 HD2 0.10 -0.17 -0.20 -0.04 7.15 6.83 2tmpA3 TYR 64 HE2 0.03 0.04 -0.05 -0.04 6.85 6.83 2tmpA3 THR 65 H -0.06 0.70 0.15 -0.55 8.28 8.51 2tmpA3 THR 65 HA 0.05 0.20 0.49 -0.75 4.39 4.38 2tmpA3 THR 65 HB 0.17 0.09 -0.23 -0.04 4.32 4.30 2tmpA3 THR 65 HG23 -0.87 0.00 -0.32 -0.04 1.22 -0.01 2tmpA3 ALA 66 H -0.03 -0.05 0.10 -0.55 8.40 7.87 2tmpA3 ALA 66 HA -0.03 0.42 0.97 -0.75 4.34 4.94 2tmpA3 ALA 66 HB3 -0.01 -0.02 0.13 -0.04 1.41 1.47 2tmpA3 PRO 67 HA -0.06 0.15 0.46 -0.51 4.44 4.48 2tmpA3 PRO 67 HB2 -0.02 -0.06 0.17 -0.04 2.28 2.33 2tmpA3 PRO 67 HB3 -0.04 -0.04 0.09 -0.04 2.02 2.00 2tmpA3 PRO 67 HG2 -0.01 0.10 0.07 -0.04 2.03 2.15 2tmpA3 PRO 67 HG3 -0.02 -0.03 0.04 -0.04 2.03 1.98 2tmpA3 PRO 67 HD2 -0.02 0.07 0.23 -0.04 3.68 3.93 2tmpA3 PRO 67 HD3 -0.03 0.45 0.26 -0.04 3.65 4.30 2tmpA3 SER 68 H -0.01 0.09 0.11 -0.55 8.46 8.11 2tmpA3 SER 68 HA 0.00 0.08 0.30 -0.75 4.49 4.12 2tmpA3 SER 68 HB2 -0.00 0.02 -0.50 -0.04 3.95 3.43 2tmpA3 SER 68 HB3 0.00 -0.02 0.08 -0.04 3.93 3.95 2tmpA3 SER 69 H 0.01 0.15 0.03 -0.55 8.46 8.11 2tmpA3 SER 69 HA 0.02 0.15 0.47 -0.75 4.49 4.38 2tmpA3 SER 69 HB2 0.02 -0.04 0.07 -0.04 3.95 3.95 2tmpA3 SER 69 HB3 0.01 0.02 0.08 -0.04 3.93 4.00 2tmpA3 ALA 70 H 0.01 0.29 -1.18 -0.55 8.40 6.98 2tmpA3 ALA 70 HA 0.02 -0.13 0.12 -0.75 4.34 3.59 2tmpA3 ALA 70 HB3 0.04 -0.01 -0.44 -0.04 1.41 0.96 2tmpA3 VAL 71 H 0.00 0.08 0.09 -0.55 8.24 7.86 2tmpA3 VAL 71 HA 0.00 0.32 0.91 -0.75 4.13 4.61 2tmpA3 VAL 71 HB -0.00 0.06 0.05 -0.04 2.12 2.18 2tmpA3 VAL 71 HG13 -0.00 0.07 -0.18 -0.04 0.97 0.82 2tmpA3 VAL 71 HG23 -0.01 -0.03 -0.08 -0.04 0.95 0.79 2tmpA3 CYS 72 H 0.00 -0.00 0.21 -0.55 8.50 8.16 2tmpA3 CYS 72 HA 0.00 0.14 1.03 -0.75 4.58 4.99 2tmpA3 CYS 72 HB2 -0.01 0.05 0.09 -0.04 2.97 3.06 2tmpA3 CYS 72 HB3 -0.01 0.00 0.22 -0.04 2.97 3.14 2tmpA3 GLY 73 H 0.02 0.13 -0.04 -0.55 8.43 7.99 2tmpA3 GLY 73 HA2 0.04 0.06 0.54 -0.51 4.01 4.14 2tmpA3 GLY 73 HA3 0.05 -0.00 0.35 -0.51 4.01 3.91 2tmpA3 VAL 74 H 0.09 0.09 0.00 -0.55 8.24 7.88 2tmpA3 VAL 74 HA 0.05 0.36 0.81 -0.75 4.13 4.58 2tmpA3 VAL 74 HB -0.04 -0.10 -0.16 -0.04 2.12 1.78 2tmpA3 VAL 74 HG13 0.04 0.01 -0.11 -0.04 0.97 0.87 2tmpA3 VAL 74 HG23 0.02 -0.01 -0.31 -0.04 0.95 0.60 2tmpA3 SER 75 H 0.14 -0.13 -0.09 -0.55 8.46 7.83 2tmpA3 SER 75 HA 0.20 0.01 0.25 -0.75 4.49 4.20 2tmpA3 SER 75 HB2 0.05 -0.13 -0.40 -0.04 3.95 3.43 2tmpA3 SER 75 HB3 0.06 0.06 -0.05 -0.04 3.93 3.96 2tmpA3 LEU 76 H 0.48 0.04 -0.11 -0.55 8.37 8.23 2tmpA3 LEU 76 HA 0.13 0.24 0.83 -0.75 4.35 4.80 2tmpA3 LEU 76 HB2 0.18 -0.03 -0.09 -0.04 1.64 1.66 2tmpA3 LEU 76 HB3 0.16 -0.05 -0.01 -0.04 1.64 1.70 2tmpA3 LEU 76 HG 0.02 0.04 -0.58 -0.04 1.64 1.09 2tmpA3 LEU 76 HD13 -0.95 -0.02 -0.15 -0.04 0.93 -0.23 2tmpA3 LEU 76 HD23 0.02 0.01 -0.22 -0.04 0.89 0.65 2tmpA3 ASP 77 H 0.09 0.00 0.14 -0.55 8.40 8.08 2tmpA3 ASP 77 HA 0.11 0.29 0.77 -0.75 4.63 5.05 2tmpA3 ASP 77 HB2 0.04 -0.00 0.07 -0.04 2.71 2.78 2tmpA3 ASP 77 HB3 0.06 0.07 -0.11 -0.04 2.70 2.68 2tmpA3 VAL 78 H 0.06 -0.10 0.08 -0.55 8.24 7.73 2tmpA3 VAL 78 HA 0.01 -0.29 0.35 -0.75 4.13 3.45 2tmpA3 VAL 78 HB -0.02 0.37 -0.35 -0.04 2.12 2.08 2tmpA3 VAL 78 HG13 -0.03 0.00 -0.15 -0.04 0.97 0.75 2tmpA3 VAL 78 HG23 -0.10 0.02 -0.45 -0.04 0.95 0.39 2tmpA3 GLY 79 H 0.01 1.09 0.04 -0.55 8.43 9.03 2tmpA3 GLY 79 HA2 0.01 0.07 0.28 -0.51 4.01 3.86 2tmpA3 GLY 79 HA3 0.01 0.06 0.27 -0.51 4.01 3.84 2tmpA3 GLY 80 H 0.03 -0.35 -1.15 -0.55 8.43 6.42 2tmpA3 GLY 80 HA2 0.03 0.24 0.82 -0.51 4.01 4.59 2tmpA3 GLY 80 HA3 0.03 -0.04 0.16 -0.51 4.01 3.66 2tmpA3 LYS 81 H 0.04 -0.26 -0.14 -0.55 8.42 7.51 2tmpA3 LYS 81 HA 0.05 0.29 0.99 -0.75 4.32 4.89 2tmpA3 LYS 81 HB2 0.09 -0.15 0.22 -0.04 1.87 1.99 2tmpA3 LYS 81 HB3 0.08 0.12 0.09 -0.04 1.79 2.04 2tmpA3 LYS 81 HG2 0.07 -0.30 0.17 -0.04 1.46 1.35 2tmpA3 LYS 81 HG3 0.10 0.03 0.06 -0.04 1.46 1.61 2tmpA3 LYS 81 HD2 0.07 0.20 -0.06 -0.04 1.69 1.85 2tmpA3 LYS 81 HD3 0.05 0.16 -0.70 -0.04 1.68 1.15 2tmpA3 LYS 81 HE2 0.05 0.13 -0.09 -0.04 2.99 3.04 2tmpA3 LYS 81 HE3 0.06 -0.40 0.01 -0.04 2.99 2.62 2tmpA3 LYS 82 H 0.04 -0.11 0.13 -0.55 8.42 7.93 2tmpA3 LYS 82 HA 0.01 0.10 0.37 -0.75 4.32 4.05 2tmpA3 LYS 82 HB2 0.07 -0.05 0.08 -0.04 1.87 1.92 2tmpA3 LYS 82 HB3 0.05 0.29 0.50 -0.04 1.79 2.59 2tmpA3 LYS 82 HG2 0.10 -0.29 -0.33 -0.04 1.46 0.89 2tmpA3 LYS 82 HG3 0.16 0.02 0.05 -0.04 1.46 1.65 2tmpA3 LYS 82 HD2 0.09 -0.08 0.03 -0.04 1.69 1.69 2tmpA3 LYS 82 HD3 0.06 0.12 0.06 -0.04 1.68 1.88 2tmpA3 LYS 82 HE2 0.06 0.23 0.08 -0.04 2.99 3.31 2tmpA3 LYS 82 HE3 0.09 -0.19 -0.06 -0.04 2.99 2.78 2tmpA3 GLU 83 H 0.07 0.38 0.26 -0.55 8.60 8.76 2tmpA3 GLU 83 HA -0.29 -0.08 0.55 -0.75 4.29 3.72 2tmpA3 GLU 83 HB2 -0.22 0.07 -0.10 -0.04 2.09 1.80 2tmpA3 GLU 83 HB3 -0.24 -0.01 0.03 -0.04 1.99 1.73 2tmpA3 GLU 83 HG2 0.08 -0.15 -0.37 -0.04 2.34 1.86 2tmpA3 GLU 83 HG3 -0.01 0.01 -0.16 -0.04 2.34 2.13 2tmpA3 TYR 84 H -0.59 0.86 0.23 -0.55 8.29 8.24 2tmpA3 TYR 84 HA 0.14 0.04 0.63 -0.75 4.56 4.62 2tmpA3 TYR 84 HB2 -0.03 -0.07 0.15 -0.04 3.06 3.06 2tmpA3 TYR 84 HB3 -0.00 -0.02 -0.24 -0.04 2.98 2.68 2tmpA3 TYR 84 HD2 -0.13 0.01 -0.28 -0.04 7.15 6.70 2tmpA3 TYR 84 HE2 -0.33 0.02 -0.10 -0.04 6.85 6.41 2tmpA3 LEU 85 H 0.25 0.19 0.15 -0.55 8.37 8.42 2tmpA3 LEU 85 HA 0.08 0.05 -0.37 -0.75 4.35 3.36 2tmpA3 LEU 85 HB2 0.28 0.00 -0.06 -0.04 1.64 1.82 2tmpA3 LEU 85 HB3 0.52 0.01 -0.07 -0.04 1.64 2.05 2tmpA3 LEU 85 HG 0.22 0.08 -0.09 -0.04 1.64 1.81 2tmpA3 LEU 85 HD13 0.57 0.01 0.01 -0.04 0.93 1.47 2tmpA3 LEU 85 HD23 -0.38 -0.02 -0.25 -0.04 0.89 0.20 2tmpA3 ILE 86 H 0.17 -0.05 -0.39 -0.55 8.25 7.44 2tmpA3 ILE 86 HA -0.34 -0.05 0.40 -0.75 4.18 3.44 2tmpA3 ILE 86 HB 0.24 0.08 -0.05 -0.04 1.89 2.12 2tmpA3 ILE 86 HG12 -1.37 -0.03 -0.08 -0.04 1.49 -0.03 2tmpA3 ILE 86 HG13 -0.48 0.03 -0.06 -0.04 1.21 0.66 2tmpA3 ILE 86 HG23 -0.05 -0.00 -0.06 -0.04 0.93 0.77 2tmpA3 ILE 86 HD13 -1.04 -0.03 -0.04 -0.04 0.88 -0.26 2tmpA3 ALA 87 H -0.77 0.33 0.09 -0.55 8.40 7.50 2tmpA3 ALA 87 HA -0.25 0.59 1.00 -0.75 4.34 4.92 2tmpA3 ALA 87 HB3 -1.11 -0.05 -0.05 -0.04 1.41 0.16 2tmpA3 GLY 88 H -0.08 0.37 0.25 -0.55 8.43 8.43 2tmpA3 GLY 88 HA2 0.00 0.15 0.93 -0.51 4.01 4.58 2tmpA3 GLY 88 HA3 -0.01 0.13 0.47 -0.51 4.01 4.09 2tmpA3 LYS 89 H 0.03 0.14 0.17 -0.55 8.42 8.21 2tmpA3 LYS 89 HA 0.04 0.17 0.30 -0.75 4.32 4.08 2tmpA3 LYS 89 HB2 0.03 -0.03 0.14 -0.04 1.87 1.97 2tmpA3 LYS 89 HB3 0.04 0.02 0.09 -0.04 1.79 1.90 2tmpA3 LYS 89 HG2 0.03 0.05 -0.03 -0.04 1.46 1.47 2tmpA3 LYS 89 HG3 0.03 0.04 0.11 -0.04 1.46 1.60 2tmpA3 LYS 89 HD2 0.02 -0.03 0.04 -0.04 1.69 1.68 2tmpA3 LYS 89 HD3 0.02 -0.04 0.01 -0.04 1.68 1.64 2tmpA3 LYS 89 HE2 0.03 0.04 0.03 -0.04 2.99 3.05 2tmpA3 LYS 89 HE3 0.02 0.02 0.03 -0.04 2.99 3.02 2tmpA3 ALA 90 H 0.04 0.02 -0.55 -0.55 8.40 7.37 2tmpA3 ALA 90 HA 0.02 -0.28 0.38 -0.75 4.34 3.70 2tmpA3 ALA 90 HB3 0.00 0.05 0.00 -0.04 1.41 1.43 2tmpA3 GLU 91 H -0.05 0.02 0.35 -0.55 8.60 8.37 2tmpA3 GLU 91 HA -0.08 0.25 0.88 -0.75 4.29 4.58 2tmpA3 GLU 91 HB2 -0.41 -0.23 -0.54 -0.04 2.09 0.87 2tmpA3 GLU 91 HB3 -0.29 0.19 -0.26 -0.04 1.99 1.59 2tmpA3 GLU 91 HG2 -0.46 -0.01 -0.10 -0.04 2.34 1.73 2tmpA3 GLU 91 HG3 -0.56 0.00 -0.16 -0.04 2.34 1.58 2tmpA3 GLY 92 H -0.07 0.13 0.39 -0.55 8.43 8.34 2tmpA3 GLY 92 HA2 -0.04 0.07 0.38 -0.51 4.01 3.91 2tmpA3 GLY 92 HA3 -0.06 0.06 0.53 -0.51 4.01 4.03 2tmpA3 ASP 93 H -0.03 0.23 0.21 -0.55 8.40 8.26 2tmpA3 ASP 93 HA -0.01 0.13 1.03 -0.75 4.63 5.03 2tmpA3 ASP 93 HB2 -0.01 0.03 0.20 -0.04 2.71 2.89 2tmpA3 ASP 93 HB3 -0.00 0.05 0.08 -0.04 2.70 2.78 2tmpA3 GLY 94 H 0.02 0.18 0.23 -0.55 8.43 8.32 2tmpA3 GLY 94 HA2 0.07 0.16 0.58 -0.51 4.01 4.31 2tmpA3 GLY 94 HA3 0.04 0.12 0.64 -0.51 4.01 4.30 2tmpA3 LYS 95 H 0.02 0.11 -0.57 -0.55 8.42 7.42 2tmpA3 LYS 95 HA 0.17 0.39 0.53 -0.75 4.32 4.67 2tmpA3 LYS 95 HB2 0.05 0.00 0.05 -0.04 1.87 1.93 2tmpA3 LYS 95 HB3 0.13 0.21 -0.19 -0.04 1.79 1.89 2tmpA3 LYS 95 HG2 -0.19 -0.10 -0.29 -0.04 1.46 0.84 2tmpA3 LYS 95 HG3 -0.21 0.01 -0.15 -0.04 1.46 1.07 2tmpA3 LYS 95 HD2 -0.05 0.01 -0.13 -0.04 1.69 1.48 2tmpA3 LYS 95 HD3 -0.01 -0.09 -0.51 -0.04 1.68 1.02 2tmpA3 LYS 95 HE2 -0.05 -0.23 -0.07 -0.04 2.99 2.61 2tmpA3 LYS 95 HE3 -0.10 -0.01 -0.15 -0.04 2.99 2.69 2tmpA3 MET 96 H 0.09 0.17 0.16 -0.55 8.47 8.34 2tmpA3 MET 96 HA -0.13 0.03 0.91 -0.75 4.52 4.58 2tmpA3 MET 96 HB2 0.04 0.03 0.09 -0.04 2.15 2.26 2tmpA3 MET 96 HB3 -0.00 -0.02 0.25 -0.04 2.03 2.21 2tmpA3 MET 96 HG2 0.03 -0.11 -0.61 -0.04 2.63 1.90 2tmpA3 MET 96 HG3 0.08 -0.02 -0.10 -0.04 2.56 2.48 2tmpA3 MET 96 HE3 0.03 0.03 -0.03 -0.04 2.10 2.09 2tmpA3 HIS 97 H 0.06 0.14 0.04 -0.55 8.41 8.10 2tmpA3 HIS 97 HA 0.05 0.18 0.80 -0.75 4.63 4.90 2tmpA3 HIS 97 HB2 -0.03 0.14 -0.25 -0.04 3.26 3.09 2tmpA3 HIS 97 HB3 -0.00 -0.01 -0.11 -0.04 3.20 3.03 2tmpA3 HIS 97 HD2 0.06 -0.03 0.11 -0.04 6.97 7.06 2tmpA3 HIS 97 HE1 -0.07 0.00 -0.05 -0.04 7.75 7.58 2tmpA3 ILE 98 H 0.18 0.52 0.21 -0.55 8.25 8.61 2tmpA3 ILE 98 HA 0.03 0.10 0.82 -0.75 4.18 4.37 2tmpA3 ILE 98 HB -0.05 0.06 -0.05 -0.04 1.89 1.81 2tmpA3 ILE 98 HG12 0.18 0.41 0.15 -0.04 1.49 2.19 2tmpA3 ILE 98 HG13 0.09 -0.11 -0.19 -0.04 1.21 0.97 2tmpA3 ILE 98 HG23 -0.01 0.05 -0.32 -0.04 0.93 0.60 2tmpA3 ILE 98 HD13 -0.08 -0.03 -0.13 -0.04 0.88 0.60 2tmpA3 THR 99 H 0.02 0.23 0.14 -0.55 8.28 8.12 2tmpA3 THR 99 HA 0.03 0.26 1.06 -0.75 4.39 4.98 2tmpA3 THR 99 HB 0.02 -0.16 0.12 -0.04 4.32 4.25 2tmpA3 THR 99 HG23 -0.02 0.07 -0.05 -0.04 1.22 1.17 2tmpA3 LEU 100 H 0.03 0.30 -0.61 -0.55 8.37 7.54 2tmpA3 LEU 100 HA 0.04 0.08 0.13 -0.75 4.35 3.86 2tmpA3 LEU 100 HB2 0.03 0.14 -0.12 -0.04 1.64 1.66 2tmpA3 LEU 100 HB3 0.03 -0.03 -0.21 -0.04 1.64 1.38 2tmpA3 LEU 100 HG 0.03 0.01 -0.41 -0.04 1.64 1.23 2tmpA3 LEU 100 HD13 0.02 0.03 -0.19 -0.04 0.93 0.75 2tmpA3 LEU 100 HD23 0.01 -0.10 -0.14 -0.04 0.89 0.62 2tmpA3 CYS 101 H 0.05 -0.03 -0.26 -0.55 8.50 7.71 2tmpA3 CYS 101 HA 0.10 0.11 0.11 -0.75 4.58 4.15 2tmpA3 CYS 101 HB2 0.05 -0.09 -0.02 -0.04 2.97 2.86 2tmpA3 CYS 101 HB3 0.06 0.01 -0.13 -0.04 2.97 2.87 2tmpA3 ASP 102 H 0.07 -0.16 -0.62 -0.55 8.40 7.14 2tmpA3 ASP 102 HA 0.07 0.08 0.43 -0.75 4.63 4.44 2tmpA3 ASP 102 HB2 0.03 -0.12 0.10 -0.04 2.71 2.68 2tmpA3 ASP 102 HB3 0.03 0.03 0.01 -0.04 2.70 2.73 2tmpA3 PHE 103 H 0.17 0.09 0.26 -0.55 8.34 8.30 2tmpA3 PHE 103 HA 0.09 0.10 0.53 -0.75 4.62 4.58 2tmpA3 PHE 103 HB2 -0.00 -0.20 0.28 -0.04 3.15 3.19 2tmpA3 PHE 103 HB3 -0.07 0.23 0.42 -0.04 3.06 3.59 2tmpA3 PHE 103 HD2 -0.13 0.11 -0.08 -0.04 7.28 7.14 2tmpA3 PHE 103 HE2 -0.58 -0.02 -0.14 -0.04 7.38 6.60 2tmpA3 PHE 103 HZ -1.95 -0.02 -0.13 -0.04 7.32 5.18 2tmpA3 ILE 104 H 0.35 0.37 0.19 -0.55 8.25 8.61 2tmpA3 ILE 104 HA -0.29 -0.16 0.52 -0.75 4.18 3.49 2tmpA3 ILE 104 HB -0.16 -0.09 -0.11 -0.04 1.89 1.49 2tmpA3 ILE 104 HG12 0.04 0.33 -0.56 -0.04 1.49 1.26 2tmpA3 ILE 104 HG13 0.04 0.04 -0.06 -0.04 1.21 1.19 2tmpA3 ILE 104 HG23 -0.24 -0.08 -0.03 -0.04 0.93 0.54 2tmpA3 ILE 104 HD13 -0.02 -0.13 -0.50 -0.04 0.88 0.20 2tmpA3 VAL 105 H 0.04 0.10 0.21 -0.55 8.24 8.04 2tmpA3 VAL 105 HA 0.14 0.32 0.63 -0.75 4.13 4.47 2tmpA3 VAL 105 HB 0.26 -0.21 0.03 -0.04 2.12 2.16 2tmpA3 VAL 105 HG13 0.19 0.09 0.04 -0.04 0.97 1.25 2tmpA3 VAL 105 HG23 0.50 -0.03 -0.22 -0.04 0.95 1.16 2tmpA3 PRO 106 HA 0.25 0.19 0.64 -0.51 4.44 5.01 2tmpA3 PRO 106 HB2 0.14 0.04 0.11 -0.04 2.28 2.53 2tmpA3 PRO 106 HB3 0.14 -0.02 0.11 -0.04 2.02 2.21 2tmpA3 PRO 106 HG2 0.10 0.12 -0.15 -0.04 2.03 2.05 2tmpA3 PRO 106 HG3 0.10 0.12 0.02 -0.04 2.03 2.23 2tmpA3 PRO 106 HD2 0.14 0.05 0.08 -0.04 3.68 3.92 2tmpA3 PRO 106 HD3 0.12 0.23 0.16 -0.04 3.65 4.11 2tmpA3 TRP 107 H 0.33 -0.07 -0.88 -0.55 7.97 6.81 2tmpA3 TRP 107 HA 0.20 -0.05 0.29 -0.75 4.62 4.31 2tmpA3 TRP 107 HB2 0.13 -0.14 -0.32 -0.04 3.23 2.86 2tmpA3 TRP 107 HB3 0.08 0.31 0.15 -0.04 3.23 3.74 2tmpA3 TRP 107 HD1 0.41 -0.08 -0.03 -0.04 7.22 7.48 2tmpA3 TRP 107 HE1 0.49 0.02 -0.05 -0.04 10.20 10.62 2tmpA3 TRP 107 HE3 0.03 0.06 -0.06 -0.04 7.59 7.58 2tmpA3 TRP 107 HZ2 0.07 0.02 -0.05 -0.04 7.44 7.43 2tmpA3 TRP 107 HZ3 0.00 0.04 -0.06 -0.04 7.13 7.07 2tmpA3 TRP 107 HH2 0.01 0.03 -0.05 -0.04 7.19 7.14 2tmpA3 ASP 108 H 0.26 0.93 -0.08 -0.55 8.40 8.97 2tmpA3 ASP 108 HA -0.27 0.05 0.33 -0.75 4.63 3.99 2tmpA3 ASP 108 HB2 0.11 0.04 0.14 -0.04 2.71 2.96 2tmpA3 ASP 108 HB3 0.05 0.02 0.16 -0.04 2.70 2.89 2tmpA3 THR 109 H -0.05 0.76 -0.32 -0.55 8.28 8.12 2tmpA3 THR 109 HA -0.01 0.16 0.46 -0.75 4.39 4.24 2tmpA3 THR 109 HB 0.05 0.07 -0.08 -0.04 4.32 4.33 2tmpA3 THR 109 HG23 0.05 0.02 -0.20 -0.04 1.22 1.04 2tmpA3 LEU 110 H 0.09 0.01 0.01 -0.55 8.37 7.93 2tmpA3 LEU 110 HA 0.10 0.03 0.33 -0.75 4.35 4.06 2tmpA3 LEU 110 HB2 -0.05 0.03 0.05 -0.04 1.64 1.63 2tmpA3 LEU 110 HB3 -0.00 -0.23 0.11 -0.04 1.64 1.49 2tmpA3 LEU 110 HG 0.11 0.20 0.17 -0.04 1.64 2.08 2tmpA3 LEU 110 HD13 0.14 0.01 -0.06 -0.04 0.93 0.98 2tmpA3 LEU 110 HD23 0.48 -0.01 -0.01 -0.04 0.89 1.31 2tmpA3 SER 111 H -0.06 0.02 0.06 -0.55 8.46 7.94 2tmpA3 SER 111 HA -0.05 0.17 0.41 -0.75 4.49 4.27 2tmpA3 SER 111 HB2 -0.05 -0.13 -0.13 -0.04 3.95 3.60 2tmpA3 SER 111 HB3 -0.05 -0.09 0.08 -0.04 3.93 3.83 2tmpA3 THR 112 H -0.10 -0.08 0.01 -0.55 8.28 7.56 2tmpA3 THR 112 HA -0.08 0.08 0.43 -0.75 4.39 4.06 2tmpA3 THR 112 HB -0.07 0.04 -0.37 -0.04 4.32 3.88 2tmpA3 THR 112 HG23 -0.07 -0.01 -0.07 -0.04 1.22 1.03 2tmpA3 THR 113 H -0.12 0.29 0.06 -0.55 8.28 7.96 2tmpA3 THR 113 HA -0.19 0.10 0.37 -0.75 4.39 3.92 2tmpA3 THR 113 HB -0.16 0.01 0.05 -0.04 4.32 4.18 2tmpA3 THR 113 HG23 -0.18 0.02 -0.18 -0.04 1.22 0.84 2tmpA3 GLN 114 H -0.26 -0.21 -0.47 -0.55 8.47 6.99 2tmpA3 GLN 114 HA -1.41 0.28 0.67 -0.75 4.36 3.15 2tmpA3 GLN 114 HB2 -0.14 -0.20 0.05 -0.04 2.15 1.82 2tmpA3 GLN 114 HB3 -0.03 0.01 -0.03 -0.04 2.02 1.93 2tmpA3 GLN 114 HG2 0.28 -0.01 -0.03 -0.04 2.40 2.60 2tmpA3 GLN 114 HG3 -0.71 0.14 -0.03 -0.04 2.39 1.75 2tmpA3 GLN 114 HE21 -0.01 0.07 -0.04 -0.04 6.97 6.94 2tmpA3 GLN 114 HE22 0.09 0.02 -0.04 -0.04 7.69 7.73 2tmpA3 LYS 115 H -0.18 0.02 -0.07 -0.55 8.42 7.64 2tmpA3 LYS 115 HA -0.00 0.11 0.54 -0.75 4.32 4.21 2tmpA3 LYS 115 HB2 -0.07 -0.08 0.20 -0.04 1.87 1.88 2tmpA3 LYS 115 HB3 -0.02 0.09 -0.00 -0.04 1.79 1.83 2tmpA3 LYS 115 HG2 0.08 0.07 0.02 -0.04 1.46 1.60 2tmpA3 LYS 115 HG3 0.06 -0.05 0.00 -0.04 1.46 1.43 2tmpA3 LYS 115 HD2 -0.05 0.09 -0.03 -0.04 1.69 1.65 2tmpA3 LYS 115 HD3 -0.14 0.06 -0.04 -0.04 1.68 1.51 2tmpA3 LYS 115 HE2 -0.06 -0.22 0.02 -0.04 2.99 2.68 2tmpA3 LYS 115 HE3 -0.07 0.08 -0.12 -0.04 2.99 2.84 2tmpA3 LYS 116 H -0.16 0.76 0.03 -0.55 8.42 8.49 2tmpA3 LYS 116 HA -0.04 0.08 0.38 -0.75 4.32 3.98 2tmpA3 LYS 116 HB2 -0.08 0.03 0.06 -0.04 1.87 1.84 2tmpA3 LYS 116 HB3 -0.10 -0.01 0.02 -0.04 1.79 1.66 2tmpA3 LYS 116 HG2 -0.18 -0.12 -0.00 -0.04 1.46 1.12 2tmpA3 LYS 116 HG3 -0.27 0.19 -0.10 -0.04 1.46 1.25 2tmpA3 LYS 116 HD2 -0.15 0.01 -0.07 -0.04 1.69 1.43 2tmpA3 LYS 116 HD3 -0.20 -0.05 -0.05 -0.04 1.68 1.34 2tmpA3 LYS 116 HE2 -0.49 -0.08 -0.12 -0.04 2.99 2.26 2tmpA3 LYS 116 HE3 -0.38 0.10 -0.79 -0.04 2.99 1.87 2tmpA3 SER 117 H -0.33 0.12 -0.91 -0.55 8.46 6.79 2tmpA3 SER 117 HA -0.21 0.13 0.65 -0.75 4.49 4.31 2tmpA3 SER 117 HB2 -0.67 0.21 0.19 -0.04 3.95 3.64 2tmpA3 SER 117 HB3 -0.32 0.02 -0.00 -0.04 3.93 3.59 2tmpA3 LEU 118 H -0.06 0.35 -0.34 -0.55 8.37 7.77 2tmpA3 LEU 118 HA -0.05 0.08 0.48 -0.75 4.35 4.10 2tmpA3 LEU 118 HB2 -0.01 0.25 0.25 -0.04 1.64 2.09 2tmpA3 LEU 118 HB3 -0.35 -0.03 0.06 -0.04 1.64 1.28 2tmpA3 LEU 118 HG 0.15 0.28 0.12 -0.04 1.64 2.15 2tmpA3 LEU 118 HD13 0.32 -0.05 -0.01 -0.04 0.93 1.15 2tmpA3 LEU 118 HD23 -0.81 -0.02 -0.02 -0.04 0.89 -0.01 2tmpA3 ASN 119 H 0.06 0.24 -0.34 -0.55 8.53 7.94 2tmpA3 ASN 119 HA 0.12 0.18 0.67 -0.75 4.76 4.98 2tmpA3 ASN 119 HB2 0.09 0.00 0.13 -0.04 2.88 3.05 2tmpA3 ASN 119 HB3 0.09 -0.03 0.03 -0.04 2.79 2.85 2tmpA3 ASN 119 HD21 0.05 -0.04 0.01 -0.04 7.03 7.01 2tmpA3 ASN 119 HD22 0.04 -0.02 0.10 -0.04 7.74 7.81 2tmpA3 HIS 120 H 0.18 0.22 -0.88 -0.55 8.41 7.39 2tmpA3 HIS 120 HA 0.01 0.16 0.54 -0.75 4.63 4.59 2tmpA3 HIS 120 HB2 0.00 0.03 0.15 -0.04 3.26 3.40 2tmpA3 HIS 120 HB3 0.01 -0.19 0.07 -0.04 3.20 3.04 2tmpA3 HIS 120 HD2 -0.06 -0.33 -0.08 -0.04 6.97 6.46 2tmpA3 HIS 120 HE1 -0.03 -0.01 -0.04 -0.04 7.75 7.63 2tmpA3 ARG 121 H 0.13 0.11 -0.84 -0.55 8.46 7.31 2tmpA3 ARG 121 HA 0.16 0.06 0.28 -0.75 4.34 4.08 2tmpA3 ARG 121 HB2 0.09 0.01 -0.48 -0.04 1.90 1.47 2tmpA3 ARG 121 HB3 0.33 0.04 0.10 -0.04 1.80 2.23 2tmpA3 ARG 121 HG2 0.11 -0.00 -0.02 -0.04 1.67 1.71 2tmpA3 ARG 121 HG3 0.12 -0.02 -0.04 -0.04 1.67 1.68 2tmpA3 ARG 121 HD2 0.17 0.03 -0.07 -0.04 3.22 3.31 2tmpA3 ARG 121 HD3 0.10 0.01 0.03 -0.04 3.22 3.32 2tmpA3 TYR 122 H 0.10 0.54 0.25 -0.55 8.29 8.63 2tmpA3 TYR 122 HA 0.10 0.05 0.42 -0.75 4.56 4.38 2tmpA3 TYR 122 HB2 0.06 0.04 0.02 -0.04 3.06 3.13 2tmpA3 TYR 122 HB3 0.06 0.03 -0.45 -0.04 2.98 2.58 2tmpA3 TYR 122 HD2 0.03 -0.00 -0.06 -0.04 7.15 7.08 2tmpA3 TYR 122 HE2 0.02 -0.02 0.01 -0.04 6.85 6.81 2tmpA3 GLN 123 H 0.09 0.30 0.10 -0.55 8.47 8.42 2tmpA3 GLN 123 HA 0.03 -0.09 0.40 -0.75 4.36 3.95 2tmpA3 GLN 123 HB2 0.02 0.14 0.10 -0.04 2.15 2.37 2tmpA3 GLN 123 HB3 -0.15 0.17 -0.02 -0.04 2.02 1.98 2tmpA3 GLN 123 HG2 -0.05 -0.25 0.15 -0.04 2.40 2.21 2tmpA3 GLN 123 HG3 -0.01 0.11 0.16 -0.04 2.39 2.61 2tmpA3 GLN 123 HE21 -0.07 -0.03 0.12 -0.04 6.97 6.95 2tmpA3 GLN 123 HE22 -0.28 0.08 0.33 -0.04 7.69 7.78 2tmpA3 MET 124 H 0.13 0.13 -0.04 -0.55 8.47 8.14 2tmpA3 MET 124 HA -0.25 0.18 0.45 -0.75 4.52 4.15 2tmpA3 MET 124 HB2 -0.56 0.00 0.26 -0.04 2.15 1.81 2tmpA3 MET 124 HB3 -1.10 -0.05 0.23 -0.04 2.03 1.07 2tmpA3 MET 124 HG2 -0.21 0.04 0.01 -0.04 2.63 2.43 2tmpA3 MET 124 HG3 -0.27 -0.02 -0.01 -0.04 2.56 2.22 2tmpA3 MET 124 HE3 -0.22 -0.01 0.01 -0.04 2.10 1.84 2tmpA3 GLY 125 H -0.08 0.85 -0.17 -0.55 8.43 8.49 2tmpA3 GLY 125 HA2 -0.01 0.04 0.30 -0.51 4.01 3.83 2tmpA3 GLY 125 HA3 -0.01 0.01 0.38 -0.51 4.01 3.88 2tmpA3 CYS 126 H 0.14 -0.10 -0.65 -0.55 8.50 7.33 2tmpA3 CYS 126 HA 0.07 0.12 0.18 -0.75 4.58 4.20 2tmpA3 CYS 126 HB2 -0.37 -0.03 0.03 -0.04 2.97 2.56 2tmpA3 CYS 126 HB3 -0.09 -0.03 -0.06 -0.04 2.97 2.76 2tmpA3 GLU 127 H -0.10 0.07 -0.04 -0.55 8.60 7.98 2tmpA3 GLU 127 HA -0.03 0.09 0.11 -0.75 4.29 3.70 2tmpA3 GLU 127 HB2 -0.01 0.41 -0.09 -0.04 2.09 2.36 2tmpA3 GLU 127 HB3 -0.03 -0.02 -0.12 -0.04 1.99 1.78 2tmpA3 GLU 127 HG2 -0.02 0.00 0.00 -0.04 2.34 2.29 2tmpA3 GLU 127 HG3 -0.02 -0.09 0.03 -0.04 2.34 2.22