============================================================================= 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 4.272 -11.250 0.228 -99.200 -91.000 PHE 12 1.000 9.947 -3.675 1.437 -99.200 -91.000 TYR 36 0.840 -19.768 -15.280 0.268 -99.200 -91.000 TYR 45 0.840 -5.096 3.531 2.172 -99.200 -91.000 PHE 53 1.000 11.213 4.629 1.986 -99.200 -91.000 PHE 62 1.000 -7.257 11.709 -3.749 -99.200 -91.000 TYR 64 0.840 -8.087 4.199 -6.423 -99.200 -91.000 TYR 84 0.840 0.445 4.270 3.427 -99.200 -91.000 HIS 97 0.900 -5.868 -1.504 -7.691 -99.200 -91.000 PHE 103 1.000 6.898 -3.132 0.380 -99.200 -91.000 TRP 107 1.040 9.969 3.565 6.718 -99.200 -91.000 TRP6 107 1.020 10.783 5.537 7.699 -99.200 -91.000 HIS 120 0.900 14.175 -3.127 -3.483 -99.200 -91.000 TYR 122 0.840 9.943 -2.591 -10.233 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2tmpA1 CYS 1 H -0.02 0.00 -0.04 -0.55 8.50 7.89 2tmpA1 CYS 1 HA -0.02 -0.03 0.15 -0.75 4.58 3.92 2tmpA1 CYS 1 HB2 0.00 -0.02 0.03 -0.04 2.97 2.95 2tmpA1 CYS 1 HB3 -0.01 -0.00 0.06 -0.04 2.97 2.98 2tmpA1 SER 2 H -0.01 0.47 0.29 -0.55 8.46 8.67 2tmpA1 SER 2 HA -0.01 0.05 0.44 -0.75 4.49 4.22 2tmpA1 SER 2 HB2 -0.01 0.01 0.25 -0.04 3.95 4.16 2tmpA1 SER 2 HB3 -0.02 -0.05 0.10 -0.04 3.93 3.92 2tmpA1 CYS 3 H 0.00 -0.07 -0.47 -0.55 8.50 7.41 2tmpA1 CYS 3 HA 0.01 0.10 0.23 -0.75 4.58 4.17 2tmpA1 CYS 3 HB2 0.02 -0.08 0.02 -0.04 2.97 2.89 2tmpA1 CYS 3 HB3 0.03 -0.03 -0.16 -0.04 2.97 2.77 2tmpA1 SER 4 H 0.02 0.10 0.06 -0.55 8.46 8.10 2tmpA1 SER 4 HA -0.00 0.32 0.97 -0.75 4.49 5.03 2tmpA1 SER 4 HB2 -0.02 0.05 -0.00 -0.04 3.95 3.93 2tmpA1 SER 4 HB3 -0.00 0.04 -0.03 -0.04 3.93 3.90 2tmpA1 PRO 5 HA -0.02 0.08 0.50 -0.51 4.44 4.49 2tmpA1 PRO 5 HB2 0.03 -0.02 -0.03 -0.04 2.28 2.23 2tmpA1 PRO 5 HB3 0.06 0.43 0.03 -0.04 2.02 2.49 2tmpA1 PRO 5 HG2 0.01 -0.00 0.05 -0.04 2.03 2.05 2tmpA1 PRO 5 HG3 0.03 0.01 -0.05 -0.04 2.03 1.98 2tmpA1 PRO 5 HD2 -0.01 0.08 0.16 -0.04 3.68 3.87 2tmpA1 PRO 5 HD3 0.01 0.26 -0.07 -0.04 3.65 3.81 2tmpA1 VAL 6 H -0.61 0.21 0.04 -0.55 8.24 7.32 2tmpA1 VAL 6 HA -0.14 0.14 0.47 -0.75 4.13 3.84 2tmpA1 VAL 6 HB -0.18 0.17 -0.34 -0.04 2.12 1.74 2tmpA1 VAL 6 HG13 -0.53 0.04 -0.01 -0.04 0.97 0.44 2tmpA1 VAL 6 HG23 -0.09 0.02 0.06 -0.04 0.95 0.90 2tmpA1 HIS 7 H -0.18 0.16 0.09 -0.55 8.41 7.94 2tmpA1 HIS 7 HA -0.00 0.04 0.43 -0.75 4.63 4.35 2tmpA1 HIS 7 HB2 0.02 -0.28 0.03 -0.04 3.26 2.99 2tmpA1 HIS 7 HB3 0.02 0.09 0.07 -0.04 3.20 3.34 2tmpA1 HIS 7 HD2 0.03 0.02 -0.04 -0.04 6.97 6.93 2tmpA1 HIS 7 HE1 0.08 0.31 -0.14 -0.04 7.75 7.95 2tmpA1 PRO 8 HA 0.00 0.23 0.39 -0.51 4.44 4.55 2tmpA1 PRO 8 HB2 -0.08 -0.08 0.01 -0.04 2.28 2.09 2tmpA1 PRO 8 HB3 -0.03 0.12 0.01 -0.04 2.02 2.08 2tmpA1 PRO 8 HG2 -0.03 0.04 -0.01 -0.04 2.03 1.99 2tmpA1 PRO 8 HG3 -0.03 0.12 0.00 -0.04 2.03 2.08 2tmpA1 PRO 8 HD2 0.01 0.05 0.15 -0.04 3.68 3.85 2tmpA1 PRO 8 HD3 -0.01 0.13 0.07 -0.04 3.65 3.79 2tmpA1 GLN 9 H 0.02 -0.17 -0.60 -0.55 8.47 7.18 2tmpA1 GLN 9 HA -0.22 0.31 0.78 -0.75 4.36 4.47 2tmpA1 GLN 9 HB2 -0.09 0.10 -0.17 -0.04 2.15 1.94 2tmpA1 GLN 9 HB3 -0.03 -0.05 -0.01 -0.04 2.02 1.89 2tmpA1 GLN 9 HG2 -0.03 -0.21 -0.09 -0.04 2.40 2.03 2tmpA1 GLN 9 HG3 -0.03 -0.02 -0.05 -0.04 2.39 2.24 2tmpA1 GLN 9 HE21 -0.04 0.07 -0.02 -0.04 6.97 6.93 2tmpA1 GLN 9 HE22 -0.03 -0.11 0.01 -0.04 7.69 7.52 2tmpA1 GLN 10 H 0.05 0.04 0.03 -0.55 8.47 8.05 2tmpA1 GLN 10 HA 0.01 0.13 0.33 -0.75 4.36 4.06 2tmpA1 GLN 10 HB2 0.04 0.08 0.01 -0.04 2.15 2.24 2tmpA1 GLN 10 HB3 -0.00 0.12 0.10 -0.04 2.02 2.20 2tmpA1 GLN 10 HG2 0.02 -0.09 0.04 -0.04 2.40 2.33 2tmpA1 GLN 10 HG3 0.09 -0.10 0.11 -0.04 2.39 2.45 2tmpA1 GLN 10 HE21 0.02 -0.06 0.02 -0.04 6.97 6.91 2tmpA1 GLN 10 HE22 0.02 0.08 0.02 -0.04 7.69 7.77 2tmpA1 ALA 11 H 0.06 0.00 -0.88 -0.55 8.40 7.04 2tmpA1 ALA 11 HA -0.04 0.15 0.63 -0.75 4.34 4.34 2tmpA1 ALA 11 HB3 0.02 0.09 0.04 -0.04 1.41 1.52 2tmpA1 PHE 12 H 0.20 0.28 -0.12 -0.55 8.34 8.14 2tmpA1 PHE 12 HA 0.18 0.13 0.54 -0.75 4.62 4.72 2tmpA1 PHE 12 HB2 0.05 0.06 0.08 -0.04 3.15 3.30 2tmpA1 PHE 12 HB3 0.30 0.15 0.04 -0.04 3.06 3.52 2tmpA1 PHE 12 HD2 -0.57 -0.05 -0.25 -0.04 7.28 6.37 2tmpA1 PHE 12 HE2 -0.26 0.00 -0.07 -0.04 7.38 7.01 2tmpA1 PHE 12 HZ 0.20 -0.13 -0.06 -0.04 7.32 7.28 2tmpA1 CYS 13 H 0.10 0.03 -0.56 -0.55 8.50 7.53 2tmpA1 CYS 13 HA -0.07 0.10 0.77 -0.75 4.58 4.63 2tmpA1 CYS 13 HB2 -0.00 -0.07 -0.06 -0.04 2.97 2.80 2tmpA1 CYS 13 HB3 -0.05 0.10 -0.09 -0.04 2.97 2.90 2tmpA1 ASN 14 H 0.10 -0.06 -0.41 -0.55 8.53 7.61 2tmpA1 ASN 14 HA 0.08 0.17 0.75 -0.75 4.76 5.01 2tmpA1 ASN 14 HB2 -0.02 0.29 0.28 -0.04 2.88 3.40 2tmpA1 ASN 14 HB3 0.04 -0.09 -0.00 -0.04 2.79 2.69 2tmpA1 ASN 14 HD21 -0.07 0.15 0.06 -0.04 7.03 7.14 2tmpA1 ASN 14 HD22 -0.03 -0.05 0.01 -0.04 7.74 7.62 2tmpA1 ALA 15 H 0.23 0.25 -0.09 -0.55 8.40 8.25 2tmpA1 ALA 15 HA 0.09 -0.19 -0.05 -0.75 4.34 3.43 2tmpA1 ALA 15 HB3 0.23 0.03 -0.23 -0.04 1.41 1.39 2tmpA1 ASP 16 H -0.03 0.18 0.02 -0.55 8.40 8.02 2tmpA1 ASP 16 HA -0.50 0.15 0.50 -0.75 4.63 4.03 2tmpA1 ASP 16 HB2 -0.14 0.07 -0.05 -0.04 2.71 2.55 2tmpA1 ASP 16 HB3 -0.31 -0.07 0.17 -0.04 2.70 2.45 2tmpA1 VAL 17 H -0.05 -0.10 -0.00 -0.55 8.24 7.54 2tmpA1 VAL 17 HA -0.04 0.12 0.33 -0.75 4.13 3.78 2tmpA1 VAL 17 HB -0.07 0.20 0.06 -0.04 2.12 2.28 2tmpA1 VAL 17 HG13 -0.05 -0.00 0.07 -0.04 0.97 0.95 2tmpA1 VAL 17 HG23 -0.03 -0.00 0.07 -0.04 0.95 0.95 2tmpA1 VAL 18 H 0.04 0.07 -0.07 -0.55 8.24 7.72 2tmpA1 VAL 18 HA -0.12 0.50 1.00 -0.75 4.13 4.75 2tmpA1 VAL 18 HB 0.17 -0.15 0.23 -0.04 2.12 2.33 2tmpA1 VAL 18 HG13 -0.11 0.05 -0.06 -0.04 0.97 0.81 2tmpA1 VAL 18 HG23 0.15 -0.02 -0.03 -0.04 0.95 1.02 2tmpA1 ILE 19 H -0.02 0.94 0.24 -0.55 8.25 8.86 2tmpA1 ILE 19 HA -0.11 -0.22 0.82 -0.75 4.18 3.91 2tmpA1 ILE 19 HB -0.12 0.25 0.29 -0.04 1.89 2.26 2tmpA1 ILE 19 HG12 0.00 0.18 0.16 -0.04 1.49 1.79 2tmpA1 ILE 19 HG13 -0.06 -0.20 0.04 -0.04 1.21 0.94 2tmpA1 ILE 19 HG23 -0.04 0.08 -0.32 -0.04 0.93 0.61 2tmpA1 ILE 19 HD13 -0.01 -0.01 -0.02 -0.04 0.88 0.81 2tmpA1 ARG 20 H -0.51 0.01 -0.18 -0.55 8.46 7.23 2tmpA1 ARG 20 HA -0.19 0.13 -0.13 -0.75 4.34 3.39 2tmpA1 ARG 20 HB2 -0.97 -0.02 -0.01 -0.04 1.90 0.86 2tmpA1 ARG 20 HB3 -0.79 -0.02 0.04 -0.04 1.80 0.99 2tmpA1 ARG 20 HG2 -0.37 0.02 -0.27 -0.04 1.67 1.01 2tmpA1 ARG 20 HG3 -1.47 -0.05 -0.14 -0.04 1.67 -0.03 2tmpA1 ARG 20 HD2 -0.49 -0.01 -0.03 -0.04 3.22 2.65 2tmpA1 ARG 20 HD3 -0.50 0.02 -0.08 -0.04 3.22 2.62 2tmpA1 THR 21 H -0.24 0.46 -0.72 -0.55 8.28 7.23 2tmpA1 THR 21 HA -0.29 -0.35 0.55 -0.75 4.39 3.55 2tmpA1 THR 21 HB -0.17 0.06 0.12 -0.04 4.32 4.28 2tmpA1 THR 21 HG23 -0.15 0.11 -0.00 -0.04 1.22 1.14 2tmpA1 LYS 22 H -0.29 -0.05 0.22 -0.55 8.42 7.74 2tmpA1 LYS 22 HA -0.50 0.15 1.10 -0.75 4.32 4.31 2tmpA1 LYS 22 HB2 -0.16 0.28 0.09 -0.04 1.87 2.04 2tmpA1 LYS 22 HB3 -0.21 0.05 -0.06 -0.04 1.79 1.53 2tmpA1 LYS 22 HG2 -0.17 -0.12 -0.00 -0.04 1.46 1.13 2tmpA1 LYS 22 HG3 -0.14 -0.09 0.09 -0.04 1.46 1.27 2tmpA1 LYS 22 HD2 -0.10 0.04 -0.08 -0.04 1.69 1.51 2tmpA1 LYS 22 HD3 -0.09 0.03 -0.06 -0.04 1.68 1.53 2tmpA1 LYS 22 HE2 -0.08 -0.03 -0.13 -0.04 2.99 2.72 2tmpA1 LYS 22 HE3 -0.08 0.08 -0.07 -0.04 2.99 2.89 2tmpA1 ALA 23 H -0.32 0.16 0.01 -0.55 8.40 7.70 2tmpA1 ALA 23 HA -0.07 0.07 0.63 -0.75 4.34 4.22 2tmpA1 ALA 23 HB3 0.08 0.01 -0.08 -0.04 1.41 1.38 2tmpA1 VAL 24 H -0.05 0.20 0.09 -0.55 8.24 7.93 2tmpA1 VAL 24 HA -0.00 0.29 0.78 -0.75 4.13 4.44 2tmpA1 VAL 24 HB -0.03 0.00 -0.01 -0.04 2.12 2.05 2tmpA1 VAL 24 HG13 -0.04 -0.02 -0.17 -0.04 0.97 0.70 2tmpA1 VAL 24 HG23 -0.06 0.03 0.03 -0.04 0.95 0.90 2tmpA1 SER 25 H -0.03 0.26 0.11 -0.55 8.46 8.25 2tmpA1 SER 25 HA -0.00 0.22 0.99 -0.75 4.49 4.94 2tmpA1 SER 25 HB2 -0.03 0.00 0.07 -0.04 3.95 3.96 2tmpA1 SER 25 HB3 -0.07 0.22 0.18 -0.04 3.93 4.22 2tmpA1 GLU 26 H -0.00 0.27 0.18 -0.55 8.60 8.51 2tmpA1 GLU 26 HA -0.00 -0.15 0.42 -0.75 4.29 3.80 2tmpA1 GLU 26 HB2 -0.01 -0.03 -0.14 -0.04 2.09 1.86 2tmpA1 GLU 26 HB3 -0.07 -0.14 0.02 -0.04 1.99 1.76 2tmpA1 GLU 26 HG2 -0.10 0.13 -0.02 -0.04 2.34 2.30 2tmpA1 GLU 26 HG3 0.13 0.04 0.05 -0.04 2.34 2.52 2tmpA1 LYS 27 H -0.06 0.15 0.10 -0.55 8.42 8.06 2tmpA1 LYS 27 HA 0.00 0.16 0.71 -0.75 4.32 4.44 2tmpA1 LYS 27 HB2 0.12 0.11 -0.19 -0.04 1.87 1.88 2tmpA1 LYS 27 HB3 0.02 -0.02 0.10 -0.04 1.79 1.85 2tmpA1 LYS 27 HG2 -0.02 -0.01 -0.20 -0.04 1.46 1.18 2tmpA1 LYS 27 HG3 0.01 0.01 -0.04 -0.04 1.46 1.40 2tmpA1 LYS 27 HD2 -0.00 0.01 -0.04 -0.04 1.69 1.62 2tmpA1 LYS 27 HD3 0.06 0.04 -0.00 -0.04 1.68 1.74 2tmpA1 LYS 27 HE2 0.27 -0.04 -0.06 -0.04 2.99 3.11 2tmpA1 LYS 27 HE3 -0.05 0.01 -0.03 -0.04 2.99 2.87 2tmpA1 GLU 28 H -0.02 0.23 0.05 -0.55 8.60 8.31 2tmpA1 GLU 28 HA -0.06 0.02 0.53 -0.75 4.29 4.02 2tmpA1 GLU 28 HB2 -0.03 0.02 0.08 -0.04 2.09 2.12 2tmpA1 GLU 28 HB3 -0.02 0.04 0.19 -0.04 1.99 2.16 2tmpA1 GLU 28 HG2 -0.03 -0.01 -0.30 -0.04 2.34 1.96 2tmpA1 GLU 28 HG3 -0.03 -0.00 -0.04 -0.04 2.34 2.23 2tmpA1 VAL 29 H -0.07 0.32 0.11 -0.55 8.24 8.05 2tmpA1 VAL 29 HA -0.02 0.13 0.92 -0.75 4.13 4.40 2tmpA1 VAL 29 HB -0.02 0.07 0.03 -0.04 2.12 2.16 2tmpA1 VAL 29 HG13 -0.05 0.02 -0.18 -0.04 0.97 0.71 2tmpA1 VAL 29 HG23 -0.09 -0.04 0.04 -0.04 0.95 0.83 2tmpA1 ASP 30 H -0.01 0.17 0.12 -0.55 8.40 8.13 2tmpA1 ASP 30 HA -0.01 -0.01 0.36 -0.75 4.63 4.22 2tmpA1 ASP 30 HB2 0.00 0.07 0.12 -0.04 2.71 2.87 2tmpA1 ASP 30 HB3 0.00 -0.11 0.05 -0.04 2.70 2.60 2tmpA1 SER 31 H 0.01 -0.01 0.27 -0.55 8.46 8.18 2tmpA1 SER 31 HA 0.03 0.26 0.74 -0.75 4.49 4.75 2tmpA1 SER 31 HB2 0.04 0.16 -0.01 -0.04 3.95 4.10 2tmpA1 SER 31 HB3 0.02 -0.25 -0.02 -0.04 3.93 3.64 2tmpA1 GLY 32 H 0.01 -0.08 0.14 -0.55 8.43 7.96 2tmpA1 GLY 32 HA2 0.01 0.03 0.37 -0.51 4.01 3.91 2tmpA1 GLY 32 HA3 0.01 0.24 0.54 -0.51 4.01 4.29 2tmpA1 ASN 33 H 0.02 0.12 0.16 -0.55 8.53 8.28 2tmpA1 ASN 33 HA 0.02 0.06 0.70 -0.75 4.76 4.79 2tmpA1 ASN 33 HB2 0.02 0.05 -0.04 -0.04 2.88 2.87 2tmpA1 ASN 33 HB3 0.03 0.02 -0.38 -0.04 2.79 2.42 2tmpA1 ASN 33 HD21 0.02 0.14 -0.28 -0.04 7.03 6.88 2tmpA1 ASN 33 HD22 0.01 -0.04 -0.06 -0.04 7.74 7.61 2tmpA1 ASP 34 H 0.05 0.64 0.18 -0.55 8.40 8.72 2tmpA1 ASP 34 HA 0.03 0.27 0.68 -0.75 4.63 4.86 2tmpA1 ASP 34 HB2 0.04 0.15 0.03 -0.04 2.71 2.88 2tmpA1 ASP 34 HB3 0.09 -0.28 0.13 -0.04 2.70 2.59 2tmpA1 ILE 35 H 0.07 0.20 0.15 -0.55 8.25 8.11 2tmpA1 ILE 35 HA 0.03 0.20 0.58 -0.75 4.18 4.24 2tmpA1 ILE 35 HB 0.07 0.00 0.09 -0.04 1.89 2.00 2tmpA1 ILE 35 HG12 0.03 0.04 0.03 -0.04 1.49 1.55 2tmpA1 ILE 35 HG13 0.03 0.06 -0.02 -0.04 1.21 1.23 2tmpA1 ILE 35 HG23 0.02 0.02 0.10 -0.04 0.93 1.03 2tmpA1 ILE 35 HD13 0.04 -0.01 0.05 -0.04 0.88 0.91 2tmpA1 TYR 36 H 0.16 -0.08 -0.42 -0.55 8.29 7.40 2tmpA1 TYR 36 HA 0.00 0.29 0.83 -0.75 4.56 4.93 2tmpA1 TYR 36 HB2 0.00 -0.03 0.00 -0.04 3.06 3.00 2tmpA1 TYR 36 HB3 0.00 -0.10 -0.02 -0.04 2.98 2.82 2tmpA1 TYR 36 HD2 0.00 -0.02 -0.00 -0.04 7.15 7.08 2tmpA1 TYR 36 HE2 0.00 0.01 0.01 -0.04 6.85 6.83 2tmpA1 GLY 37 H 0.08 0.27 -0.34 -0.55 8.43 7.89 2tmpA1 GLY 37 HA2 0.03 0.07 0.26 -0.51 4.01 3.86 2tmpA1 GLY 37 HA3 0.03 0.17 0.53 -0.51 4.01 4.23 2tmpA1 ASN 38 H 0.15 -0.11 -0.51 -0.55 8.53 7.52 2tmpA1 ASN 38 HA 0.06 0.20 0.48 -0.75 4.76 4.75 2tmpA1 ASN 38 HB2 0.02 0.16 -0.02 -0.04 2.88 3.00 2tmpA1 ASN 38 HB3 0.07 0.06 -0.00 -0.04 2.79 2.87 2tmpA1 ASN 38 HD21 -0.07 0.09 -0.05 -0.04 7.03 6.96 2tmpA1 ASN 38 HD22 -0.05 -0.04 -0.04 -0.04 7.74 7.56 2tmpA1 PRO 39 HA 0.02 0.03 0.41 -0.51 4.44 4.39 2tmpA1 PRO 39 HB2 0.00 0.00 -0.12 -0.04 2.28 2.12 2tmpA1 PRO 39 HB3 0.01 0.00 0.00 -0.04 2.02 1.99 2tmpA1 PRO 39 HG2 0.00 0.04 0.06 -0.04 2.03 2.09 2tmpA1 PRO 39 HG3 0.01 0.05 0.06 -0.04 2.03 2.11 2tmpA1 PRO 39 HD2 0.01 0.09 0.18 -0.04 3.68 3.93 2tmpA1 PRO 39 HD3 0.02 0.19 0.23 -0.04 3.65 4.04 2tmpA1 ILE 40 H 0.01 1.12 0.34 -0.55 8.25 9.17 2tmpA1 ILE 40 HA 0.00 0.01 0.42 -0.75 4.18 3.85 2tmpA1 ILE 40 HB 0.01 -0.13 -0.06 -0.04 1.89 1.67 2tmpA1 ILE 40 HG12 0.02 -0.15 -0.16 -0.04 1.49 1.16 2tmpA1 ILE 40 HG13 0.02 -0.01 -0.43 -0.04 1.21 0.74 2tmpA1 ILE 40 HG23 0.01 -0.02 -0.16 -0.04 0.93 0.71 2tmpA1 ILE 40 HD13 0.02 0.07 -0.12 -0.04 0.88 0.81 2tmpA1 LYS 41 H 0.00 -0.12 0.04 -0.55 8.42 7.79 2tmpA1 LYS 41 HA -0.01 -0.03 0.37 -0.75 4.32 3.89 2tmpA1 LYS 41 HB2 -0.01 -0.09 -0.24 -0.04 1.87 1.48 2tmpA1 LYS 41 HB3 -0.02 0.33 0.04 -0.04 1.79 2.10 2tmpA1 LYS 41 HG2 -0.03 -0.01 -0.08 -0.04 1.46 1.29 2tmpA1 LYS 41 HG3 -0.04 -0.08 -0.18 -0.04 1.46 1.11 2tmpA1 LYS 41 HD2 -0.04 -0.14 -0.31 -0.04 1.69 1.15 2tmpA1 LYS 41 HD3 -0.03 0.27 -0.50 -0.04 1.68 1.39 2tmpA1 LYS 41 HE2 -0.01 -0.08 -0.13 -0.04 2.99 2.73 2tmpA1 LYS 41 HE3 -0.02 0.04 -0.15 -0.04 2.99 2.82 2tmpA1 ARG 42 H -0.03 0.61 0.07 -0.55 8.46 8.56 2tmpA1 ARG 42 HA -0.05 0.32 1.10 -0.75 4.34 4.95 2tmpA1 ARG 42 HB2 0.06 -0.03 0.23 -0.04 1.90 2.12 2tmpA1 ARG 42 HB3 0.03 -0.01 0.03 -0.04 1.80 1.81 2tmpA1 ARG 42 HG2 0.03 -0.23 -0.21 -0.04 1.67 1.21 2tmpA1 ARG 42 HG3 0.04 0.14 0.04 -0.04 1.67 1.84 2tmpA1 ARG 42 HD2 0.23 -0.00 -0.01 -0.04 3.22 3.40 2tmpA1 ARG 42 HD3 0.09 -0.03 -0.06 -0.04 3.22 3.19 2tmpA1 ILE 43 H -0.10 0.04 -0.15 -0.55 8.25 7.49 2tmpA1 ILE 43 HA -0.13 -0.01 0.43 -0.75 4.18 3.72 2tmpA1 ILE 43 HB -0.14 -0.03 -0.16 -0.04 1.89 1.51 2tmpA1 ILE 43 HG12 -0.08 0.04 -0.09 -0.04 1.49 1.32 2tmpA1 ILE 43 HG13 -0.08 -0.10 -0.24 -0.04 1.21 0.76 2tmpA1 ILE 43 HG23 -0.27 -0.00 -0.25 -0.04 0.93 0.37 2tmpA1 ILE 43 HD13 -0.06 -0.03 -0.02 -0.04 0.88 0.73 2tmpA1 GLN 44 H -0.15 0.22 0.37 -0.55 8.47 8.37 2tmpA1 GLN 44 HA -0.34 0.31 0.79 -0.75 4.36 4.37 2tmpA1 GLN 44 HB2 -0.00 -0.21 0.17 -0.04 2.15 2.06 2tmpA1 GLN 44 HB3 0.10 -0.06 0.15 -0.04 2.02 2.17 2tmpA1 GLN 44 HG2 -0.18 0.08 0.15 -0.04 2.40 2.41 2tmpA1 GLN 44 HG3 -0.13 -0.02 0.04 -0.04 2.39 2.24 2tmpA1 GLN 44 HE21 -5.07 -0.02 -0.07 -0.04 6.97 1.76 2tmpA1 GLN 44 HE22 -0.83 -0.04 -0.06 -0.04 7.69 6.72 2tmpA1 TYR 45 H 0.09 0.29 0.14 -0.55 8.29 8.26 2tmpA1 TYR 45 HA -0.02 0.28 0.85 -0.75 4.56 4.91 2tmpA1 TYR 45 HB2 0.04 0.05 -0.07 -0.04 3.06 3.05 2tmpA1 TYR 45 HB3 0.07 -0.09 0.19 -0.04 2.98 3.11 2tmpA1 TYR 45 HD2 0.01 0.04 -0.18 -0.04 7.15 6.98 2tmpA1 TYR 45 HE2 -0.05 0.13 -0.07 -0.04 6.85 6.82 2tmpA1 GLU 46 H -0.05 0.08 -0.18 -0.55 8.60 7.90 2tmpA1 GLU 46 HA -0.73 0.29 0.60 -0.75 4.29 3.70 2tmpA1 GLU 46 HB2 -0.23 -0.10 -0.12 -0.04 2.09 1.60 2tmpA1 GLU 46 HB3 -0.17 -0.15 0.09 -0.04 1.99 1.71 2tmpA1 GLU 46 HG2 -0.41 0.12 0.06 -0.04 2.34 2.07 2tmpA1 GLU 46 HG3 -1.53 0.00 0.02 -0.04 2.34 0.79 2tmpA1 ILE 47 H -0.12 0.74 0.49 -0.55 8.25 8.81 2tmpA1 ILE 47 HA -0.10 -0.12 0.67 -0.75 4.18 3.88 2tmpA1 ILE 47 HB -0.19 -0.31 -0.01 -0.04 1.89 1.34 2tmpA1 ILE 47 HG12 -0.08 0.23 0.16 -0.04 1.49 1.75 2tmpA1 ILE 47 HG13 -0.10 -0.20 -0.09 -0.04 1.21 0.78 2tmpA1 ILE 47 HG23 -0.05 -0.04 -0.22 -0.04 0.93 0.58 2tmpA1 ILE 47 HD13 -0.00 -0.04 -0.03 -0.04 0.88 0.77 2tmpA1 LYS 48 H -0.15 0.14 0.38 -0.55 8.42 8.24 2tmpA1 LYS 48 HA -0.10 0.25 0.95 -0.75 4.32 4.67 2tmpA1 LYS 48 HB2 -0.09 -0.02 0.02 -0.04 1.87 1.73 2tmpA1 LYS 48 HB3 -0.10 -0.02 0.01 -0.04 1.79 1.64 2tmpA1 LYS 48 HG2 -0.07 0.04 0.13 -0.04 1.46 1.53 2tmpA1 LYS 48 HG3 -0.07 0.04 0.13 -0.04 1.46 1.52 2tmpA1 LYS 48 HD2 -0.05 -0.01 0.02 -0.04 1.69 1.62 2tmpA1 LYS 48 HD3 -0.05 -0.01 0.01 -0.04 1.68 1.59 2tmpA1 LYS 48 HE2 -0.07 -0.03 -0.02 -0.04 2.99 2.83 2tmpA1 LYS 48 HE3 -0.07 0.02 -0.02 -0.04 2.99 2.87 2tmpA1 GLN 49 H -0.15 -0.16 0.13 -0.55 8.47 7.74 2tmpA1 GLN 49 HA -0.16 -0.14 0.43 -0.75 4.36 3.73 2tmpA1 GLN 49 HB2 -0.08 -0.10 -0.12 -0.04 2.15 1.81 2tmpA1 GLN 49 HB3 -0.08 0.13 -0.41 -0.04 2.02 1.62 2tmpA1 GLN 49 HG2 -0.07 0.04 -0.13 -0.04 2.40 2.20 2tmpA1 GLN 49 HG3 -0.09 0.10 -0.19 -0.04 2.39 2.17 2tmpA1 GLN 49 HE21 -0.09 -0.15 -0.09 -0.04 6.97 6.60 2tmpA1 GLN 49 HE22 -0.14 0.27 -0.19 -0.04 7.69 7.59 2tmpA1 ILE 50 H -0.22 -0.11 0.12 -0.55 8.25 7.49 2tmpA1 ILE 50 HA -0.14 0.29 0.90 -0.75 4.18 4.48 2tmpA1 ILE 50 HB -0.14 0.05 0.02 -0.04 1.89 1.78 2tmpA1 ILE 50 HG12 -0.33 0.04 -0.32 -0.04 1.49 0.84 2tmpA1 ILE 50 HG13 -0.22 -0.03 -0.18 -0.04 1.21 0.74 2tmpA1 ILE 50 HG23 -0.20 -0.01 -0.19 -0.04 0.93 0.48 2tmpA1 ILE 50 HD13 -0.20 0.05 -0.06 -0.04 0.88 0.63 2tmpA1 LYS 51 H -0.28 -0.04 -0.06 -0.55 8.42 7.48 2tmpA1 LYS 51 HA -0.29 0.26 0.59 -0.75 4.32 4.13 2tmpA1 LYS 51 HB2 -0.56 0.07 -0.26 -0.04 1.87 1.08 2tmpA1 LYS 51 HB3 -0.87 -0.22 -0.03 -0.04 1.79 0.63 2tmpA1 LYS 51 HG2 -0.37 0.05 0.13 -0.04 1.46 1.23 2tmpA1 LYS 51 HG3 -0.39 0.08 -0.01 -0.04 1.46 1.10 2tmpA1 LYS 51 HD2 -0.76 0.00 -0.03 -0.04 1.69 0.86 2tmpA1 LYS 51 HD3 -1.48 -0.12 -0.02 -0.04 1.68 0.02 2tmpA1 LYS 51 HE2 -0.31 0.05 -0.03 -0.04 2.99 2.65 2tmpA1 LYS 51 HE3 -0.21 0.04 -0.00 -0.04 2.99 2.78 2tmpA1 MET 52 H -0.33 0.26 -0.02 -0.55 8.47 7.83 2tmpA1 MET 52 HA -0.17 0.01 0.85 -0.75 4.52 4.46 2tmpA1 MET 52 HB2 -0.07 0.14 -0.07 -0.04 2.15 2.12 2tmpA1 MET 52 HB3 -0.11 -0.05 -0.20 -0.04 2.03 1.63 2tmpA1 MET 52 HG2 -0.13 -0.13 -0.11 -0.04 2.63 2.21 2tmpA1 MET 52 HG3 -0.09 0.07 0.06 -0.04 2.56 2.56 2tmpA1 MET 52 HE3 -0.04 -0.02 0.01 -0.04 2.10 2.00 2tmpA1 PHE 53 H -0.32 -0.20 0.07 -0.55 8.34 7.33 2tmpA1 PHE 53 HA -0.02 -0.02 0.41 -0.75 4.62 4.23 2tmpA1 PHE 53 HB2 -0.03 0.00 0.04 -0.04 3.15 3.12 2tmpA1 PHE 53 HB3 0.04 0.16 0.10 -0.04 3.06 3.33 2tmpA1 PHE 53 HD2 -0.05 0.06 -0.07 -0.04 7.28 7.17 2tmpA1 PHE 53 HE2 -0.30 -0.03 -0.05 -0.04 7.38 6.96 2tmpA1 PHE 53 HZ -0.37 -0.01 -0.04 -0.04 7.32 6.86 2tmpA1 LYS 54 H 0.19 0.40 0.36 -0.55 8.42 8.82 2tmpA1 LYS 54 HA 0.10 0.26 0.98 -0.75 4.32 4.90 2tmpA1 LYS 54 HB2 0.20 0.30 0.14 -0.04 1.87 2.47 2tmpA1 LYS 54 HB3 0.17 -0.25 0.16 -0.04 1.79 1.84 2tmpA1 LYS 54 HG2 0.24 0.01 0.10 -0.04 1.46 1.77 2tmpA1 LYS 54 HG3 0.05 -0.11 -0.22 -0.04 1.46 1.14 2tmpA1 LYS 54 HD2 0.11 0.06 0.20 -0.04 1.69 2.02 2tmpA1 LYS 54 HD3 0.20 -0.09 -0.27 -0.04 1.68 1.47 2tmpA1 LYS 54 HE2 0.12 -0.05 -0.07 -0.04 2.99 2.95 2tmpA1 LYS 54 HE3 -0.03 0.03 0.04 -0.04 2.99 2.99 2tmpA1 GLY 55 H 0.03 0.25 0.16 -0.55 8.43 8.33 2tmpA1 GLY 55 HA2 -0.06 0.28 0.42 -0.51 4.01 4.14 2tmpA1 GLY 55 HA3 -0.02 0.07 0.96 -0.51 4.01 4.51 2tmpA1 PRO 56 HA -0.02 0.15 0.51 -0.51 4.44 4.58 2tmpA1 PRO 56 HB2 -0.01 -0.26 0.14 -0.04 2.28 2.11 2tmpA1 PRO 56 HB3 -0.02 0.11 0.15 -0.04 2.02 2.21 2tmpA1 PRO 56 HG2 -0.01 -0.14 -0.07 -0.04 2.03 1.77 2tmpA1 PRO 56 HG3 -0.02 0.17 0.15 -0.04 2.03 2.29 2tmpA1 PRO 56 HD2 -0.02 0.13 0.07 -0.04 3.68 3.82 2tmpA1 PRO 56 HD3 -0.03 0.17 0.26 -0.04 3.65 4.01 2tmpA1 GLU 57 H -0.01 -0.01 0.16 -0.55 8.60 8.19 2tmpA1 GLU 57 HA -0.01 0.32 0.79 -0.75 4.29 4.63 2tmpA1 GLU 57 HB2 -0.01 -0.03 0.01 -0.04 2.09 2.02 2tmpA1 GLU 57 HB3 -0.00 0.05 0.07 -0.04 1.99 2.07 2tmpA1 GLU 57 HG2 -0.00 0.11 -0.11 -0.04 2.34 2.30 2tmpA1 GLU 57 HG3 -0.00 -0.09 0.09 -0.04 2.34 2.30 2tmpA1 LYS 58 H -0.01 -0.10 0.07 -0.55 8.42 7.82 2tmpA1 LYS 58 HA -0.01 0.16 0.51 -0.75 4.32 4.23 2tmpA1 LYS 58 HB2 -0.00 0.02 0.11 -0.04 1.87 1.96 2tmpA1 LYS 58 HB3 -0.00 -0.13 0.23 -0.04 1.79 1.85 2tmpA1 LYS 58 HG2 0.01 0.00 0.03 -0.04 1.46 1.47 2tmpA1 LYS 58 HG3 -0.00 0.06 -0.21 -0.04 1.46 1.27 2tmpA1 LYS 58 HD2 0.00 -0.02 0.01 -0.04 1.69 1.64 2tmpA1 LYS 58 HD3 0.01 0.00 -0.02 -0.04 1.68 1.63 2tmpA1 LYS 58 HE2 -0.01 0.04 -0.01 -0.04 2.99 2.97 2tmpA1 LYS 58 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.93 2tmpA1 ASP 59 H -0.00 0.08 0.11 -0.55 8.40 8.03 2tmpA1 ASP 59 HA -0.02 0.13 0.12 -0.75 4.63 4.10 2tmpA1 ASP 59 HB2 -0.04 0.28 0.30 -0.04 2.71 3.21 2tmpA1 ASP 59 HB3 -0.02 -0.02 -0.44 -0.04 2.70 2.18 2tmpA1 ILE 60 H -0.00 0.27 -0.06 -0.55 8.25 7.90 2tmpA1 ILE 60 HA 0.07 0.11 0.81 -0.75 4.18 4.42 2tmpA1 ILE 60 HB 0.06 0.06 0.04 -0.04 1.89 2.01 2tmpA1 ILE 60 HG12 0.01 -0.08 -0.20 -0.04 1.49 1.17 2tmpA1 ILE 60 HG13 0.01 0.13 -0.10 -0.04 1.21 1.21 2tmpA1 ILE 60 HG23 0.11 0.02 -0.53 -0.04 0.93 0.50 2tmpA1 ILE 60 HD13 0.01 -0.01 -0.17 -0.04 0.88 0.67 2tmpA1 GLU 61 H 0.06 0.26 -0.22 -0.55 8.60 8.16 2tmpA1 GLU 61 HA -0.05 -0.02 0.28 -0.75 4.29 3.74 2tmpA1 GLU 61 HB2 0.04 -0.01 -0.02 -0.04 2.09 2.07 2tmpA1 GLU 61 HB3 -0.09 0.07 -0.06 -0.04 1.99 1.87 2tmpA1 GLU 61 HG2 -0.09 0.19 -0.18 -0.04 2.34 2.22 2tmpA1 GLU 61 HG3 -0.07 -0.16 -0.30 -0.04 2.34 1.78 2tmpA1 PHE 62 H 0.21 0.01 -0.78 -0.55 8.34 7.24 2tmpA1 PHE 62 HA 0.08 0.15 0.74 -0.75 4.62 4.84 2tmpA1 PHE 62 HB2 0.08 0.16 0.13 -0.04 3.15 3.48 2tmpA1 PHE 62 HB3 0.14 -0.00 0.13 -0.04 3.06 3.28 2tmpA1 PHE 62 HD2 0.00 -0.05 -0.09 -0.04 7.28 7.10 2tmpA1 PHE 62 HE2 -0.01 -0.03 -0.06 -0.04 7.38 7.24 2tmpA1 PHE 62 HZ -0.00 -0.00 -0.03 -0.04 7.32 7.24 2tmpA1 ILE 63 H 0.24 0.33 0.07 -0.55 8.25 8.34 2tmpA1 ILE 63 HA 0.36 -0.00 0.80 -0.75 4.18 4.59 2tmpA1 ILE 63 HB 0.43 0.00 -0.05 -0.04 1.89 2.24 2tmpA1 ILE 63 HG12 0.16 -0.00 -0.15 -0.04 1.49 1.46 2tmpA1 ILE 63 HG13 0.15 -0.03 -0.01 -0.04 1.21 1.28 2tmpA1 ILE 63 HG23 0.17 0.01 -0.06 -0.04 0.93 1.01 2tmpA1 ILE 63 HD13 0.09 -0.01 -0.05 -0.04 0.88 0.87 2tmpA1 TYR 64 H 0.41 0.20 0.18 -0.55 8.29 8.53 2tmpA1 TYR 64 HA -0.00 0.28 1.00 -0.75 4.56 5.08 2tmpA1 TYR 64 HB2 0.23 0.13 0.27 -0.04 3.06 3.65 2tmpA1 TYR 64 HB3 0.02 0.02 0.04 -0.04 2.98 3.03 2tmpA1 TYR 64 HD2 0.13 -0.13 -0.21 -0.04 7.15 6.90 2tmpA1 TYR 64 HE2 0.06 0.03 -0.05 -0.04 6.85 6.85 2tmpA1 THR 65 H -0.14 0.64 0.14 -0.55 8.28 8.37 2tmpA1 THR 65 HA -0.07 0.18 0.55 -0.75 4.39 4.30 2tmpA1 THR 65 HB 0.11 0.09 -0.20 -0.04 4.32 4.28 2tmpA1 THR 65 HG23 -0.93 0.00 -0.28 -0.04 1.22 -0.03 2tmpA1 ALA 66 H -0.07 -0.03 0.07 -0.55 8.40 7.82 2tmpA1 ALA 66 HA -0.07 0.38 0.91 -0.75 4.34 4.81 2tmpA1 ALA 66 HB3 -0.04 -0.03 0.08 -0.04 1.41 1.38 2tmpA1 PRO 67 HA -0.07 0.15 0.43 -0.51 4.44 4.43 2tmpA1 PRO 67 HB2 -0.03 -0.07 0.14 -0.04 2.28 2.27 2tmpA1 PRO 67 HB3 -0.05 -0.04 0.07 -0.04 2.02 1.96 2tmpA1 PRO 67 HG2 -0.03 0.07 0.05 -0.04 2.03 2.09 2tmpA1 PRO 67 HG3 -0.04 -0.02 0.04 -0.04 2.03 1.97 2tmpA1 PRO 67 HD2 -0.04 0.04 0.22 -0.04 3.68 3.85 2tmpA1 PRO 67 HD3 -0.05 0.48 0.25 -0.04 3.65 4.28 2tmpA1 SER 68 H -0.03 0.06 0.07 -0.55 8.46 8.02 2tmpA1 SER 68 HA -0.01 0.06 0.29 -0.75 4.49 4.07 2tmpA1 SER 68 HB2 -0.02 0.04 -0.48 -0.04 3.95 3.45 2tmpA1 SER 68 HB3 -0.01 -0.13 0.11 -0.04 3.93 3.86 2tmpA1 SER 69 H -0.00 0.10 0.09 -0.55 8.46 8.10 2tmpA1 SER 69 HA 0.01 0.08 0.30 -0.75 4.49 4.13 2tmpA1 SER 69 HB2 0.01 -0.01 0.08 -0.04 3.95 3.99 2tmpA1 SER 69 HB3 0.00 -0.06 0.09 -0.04 3.93 3.93 2tmpA1 ALA 70 H -0.00 -0.05 -0.41 -0.55 8.40 7.39 2tmpA1 ALA 70 HA -0.00 -0.03 0.09 -0.75 4.34 3.65 2tmpA1 ALA 70 HB3 0.02 0.06 -0.23 -0.04 1.41 1.22 2tmpA1 VAL 71 H -0.02 0.14 0.09 -0.55 8.24 7.90 2tmpA1 VAL 71 HA -0.01 0.28 0.97 -0.75 4.13 4.61 2tmpA1 VAL 71 HB -0.03 0.05 0.10 -0.04 2.12 2.20 2tmpA1 VAL 71 HG13 -0.02 0.02 -0.14 -0.04 0.97 0.79 2tmpA1 VAL 71 HG23 -0.03 -0.04 -0.07 -0.04 0.95 0.77 2tmpA1 CYS 72 H -0.02 0.05 0.15 -0.55 8.50 8.13 2tmpA1 CYS 72 HA -0.00 0.20 0.92 -0.75 4.58 4.93 2tmpA1 CYS 72 HB2 -0.03 0.06 0.09 -0.04 2.97 3.05 2tmpA1 CYS 72 HB3 -0.03 0.03 0.24 -0.04 2.97 3.17 2tmpA1 GLY 73 H 0.00 0.29 -0.08 -0.55 8.43 8.10 2tmpA1 GLY 73 HA2 0.01 0.02 0.45 -0.51 4.01 3.98 2tmpA1 GLY 73 HA3 0.02 0.04 0.41 -0.51 4.01 3.97 2tmpA1 VAL 74 H 0.07 0.11 0.04 -0.55 8.24 7.90 2tmpA1 VAL 74 HA 0.03 0.30 0.85 -0.75 4.13 4.56 2tmpA1 VAL 74 HB -0.05 -0.09 -0.15 -0.04 2.12 1.80 2tmpA1 VAL 74 HG13 0.03 0.01 -0.10 -0.04 0.97 0.87 2tmpA1 VAL 74 HG23 0.01 -0.02 -0.33 -0.04 0.95 0.56 2tmpA1 SER 75 H 0.12 -0.16 -0.04 -0.55 8.46 7.83 2tmpA1 SER 75 HA 0.17 -0.02 0.26 -0.75 4.49 4.15 2tmpA1 SER 75 HB2 0.03 -0.13 -0.49 -0.04 3.95 3.33 2tmpA1 SER 75 HB3 0.05 0.10 0.10 -0.04 3.93 4.14 2tmpA1 LEU 76 H 0.48 0.06 -0.09 -0.55 8.37 8.28 2tmpA1 LEU 76 HA 0.12 0.22 0.87 -0.75 4.35 4.80 2tmpA1 LEU 76 HB2 0.15 -0.02 -0.05 -0.04 1.64 1.68 2tmpA1 LEU 76 HB3 0.16 -0.07 -0.02 -0.04 1.64 1.66 2tmpA1 LEU 76 HG 0.02 0.05 -0.57 -0.04 1.64 1.09 2tmpA1 LEU 76 HD13 -0.98 -0.02 -0.13 -0.04 0.93 -0.24 2tmpA1 LEU 76 HD23 0.04 0.00 -0.22 -0.04 0.89 0.67 2tmpA1 ASP 77 H 0.09 0.03 0.13 -0.55 8.40 8.10 2tmpA1 ASP 77 HA 0.10 0.31 0.79 -0.75 4.63 5.08 2tmpA1 ASP 77 HB2 0.04 -0.01 0.09 -0.04 2.71 2.78 2tmpA1 ASP 77 HB3 0.06 0.07 -0.10 -0.04 2.70 2.69 2tmpA1 VAL 78 H 0.06 -0.08 0.06 -0.55 8.24 7.72 2tmpA1 VAL 78 HA 0.01 -0.16 0.42 -0.75 4.13 3.64 2tmpA1 VAL 78 HB -0.01 0.34 -0.34 -0.04 2.12 2.07 2tmpA1 VAL 78 HG13 -0.02 -0.02 -0.13 -0.04 0.97 0.76 2tmpA1 VAL 78 HG23 -0.08 -0.11 -0.32 -0.04 0.95 0.41 2tmpA1 GLY 79 H 0.02 0.98 -0.12 -0.55 8.43 8.76 2tmpA1 GLY 79 HA2 0.01 0.08 0.30 -0.51 4.01 3.89 2tmpA1 GLY 79 HA3 0.01 0.06 0.27 -0.51 4.01 3.84 2tmpA1 GLY 80 H 0.03 -0.32 -1.03 -0.55 8.43 6.57 2tmpA1 GLY 80 HA2 0.02 0.24 0.82 -0.51 4.01 4.59 2tmpA1 GLY 80 HA3 0.03 -0.02 0.17 -0.51 4.01 3.68 2tmpA1 LYS 81 H 0.04 -0.17 -0.22 -0.55 8.42 7.51 2tmpA1 LYS 81 HA 0.05 0.28 0.95 -0.75 4.32 4.84 2tmpA1 LYS 81 HB2 0.08 -0.12 0.13 -0.04 1.87 1.92 2tmpA1 LYS 81 HB3 0.07 0.12 0.05 -0.04 1.79 2.00 2tmpA1 LYS 81 HG2 0.06 -0.30 0.13 -0.04 1.46 1.31 2tmpA1 LYS 81 HG3 0.10 0.02 0.05 -0.04 1.46 1.58 2tmpA1 LYS 81 HD2 0.07 0.24 -0.05 -0.04 1.69 1.91 2tmpA1 LYS 81 HD3 0.05 0.23 -0.72 -0.04 1.68 1.20 2tmpA1 LYS 81 HE2 0.05 -0.32 -0.04 -0.04 2.99 2.64 2tmpA1 LYS 81 HE3 0.07 0.11 0.13 -0.04 2.99 3.26 2tmpA1 LYS 82 H 0.04 -0.04 0.06 -0.55 8.42 7.92 2tmpA1 LYS 82 HA 0.00 0.10 0.40 -0.75 4.32 4.07 2tmpA1 LYS 82 HB2 0.05 -0.03 0.14 -0.04 1.87 1.99 2tmpA1 LYS 82 HB3 0.04 0.27 0.49 -0.04 1.79 2.55 2tmpA1 LYS 82 HG2 0.08 -0.19 -0.32 -0.04 1.46 0.99 2tmpA1 LYS 82 HG3 0.12 0.05 0.12 -0.04 1.46 1.71 2tmpA1 LYS 82 HD2 0.07 -0.07 0.02 -0.04 1.69 1.67 2tmpA1 LYS 82 HD3 0.05 0.18 0.06 -0.04 1.68 1.93 2tmpA1 LYS 82 HE2 0.05 0.20 0.07 -0.04 2.99 3.27 2tmpA1 LYS 82 HE3 0.07 -0.22 -0.13 -0.04 2.99 2.68 2tmpA1 GLU 83 H 0.06 0.36 0.23 -0.55 8.60 8.71 2tmpA1 GLU 83 HA -0.29 0.04 0.92 -0.75 4.29 4.20 2tmpA1 GLU 83 HB2 -0.04 -0.03 -0.07 -0.04 2.09 1.90 2tmpA1 GLU 83 HB3 -0.26 0.28 -0.13 -0.04 1.99 1.84 2tmpA1 GLU 83 HG2 -0.12 0.02 -0.16 -0.04 2.34 2.04 2tmpA1 GLU 83 HG3 -0.10 0.22 -0.67 -0.04 2.34 1.74 2tmpA1 TYR 84 H -0.67 0.83 0.26 -0.55 8.29 8.16 2tmpA1 TYR 84 HA 0.10 0.09 0.84 -0.75 4.56 4.83 2tmpA1 TYR 84 HB2 -0.05 -0.10 0.10 -0.04 3.06 2.96 2tmpA1 TYR 84 HB3 -0.02 -0.04 -0.26 -0.04 2.98 2.61 2tmpA1 TYR 84 HD2 -0.15 -0.01 -0.24 -0.04 7.15 6.72 2tmpA1 TYR 84 HE2 -0.34 0.04 -0.06 -0.04 6.85 6.45 2tmpA1 LEU 85 H 0.20 0.20 0.15 -0.55 8.37 8.38 2tmpA1 LEU 85 HA 0.06 0.05 -0.45 -0.75 4.35 3.26 2tmpA1 LEU 85 HB2 0.18 0.02 -0.06 -0.04 1.64 1.74 2tmpA1 LEU 85 HB3 0.30 0.00 -0.06 -0.04 1.64 1.84 2tmpA1 LEU 85 HG 0.15 0.07 -0.09 -0.04 1.64 1.73 2tmpA1 LEU 85 HD13 0.49 0.00 -0.00 -0.04 0.93 1.38 2tmpA1 LEU 85 HD23 -0.43 -0.02 -0.29 -0.04 0.89 0.11 2tmpA1 ILE 86 H 0.18 -0.07 -0.45 -0.55 8.25 7.35 2tmpA1 ILE 86 HA -0.34 -0.07 0.41 -0.75 4.18 3.42 2tmpA1 ILE 86 HB 0.27 0.09 -0.01 -0.04 1.89 2.20 2tmpA1 ILE 86 HG12 -1.24 -0.01 -0.06 -0.04 1.49 0.14 2tmpA1 ILE 86 HG13 -0.46 0.02 -0.04 -0.04 1.21 0.69 2tmpA1 ILE 86 HG23 -0.06 0.00 -0.08 -0.04 0.93 0.75 2tmpA1 ILE 86 HD13 -1.07 -0.04 -0.03 -0.04 0.88 -0.30 2tmpA1 ALA 87 H -0.73 0.39 0.13 -0.55 8.40 7.64 2tmpA1 ALA 87 HA -0.25 0.52 0.92 -0.75 4.34 4.78 2tmpA1 ALA 87 HB3 -1.04 -0.05 -0.07 -0.04 1.41 0.22 2tmpA1 GLY 88 H -0.09 0.33 0.25 -0.55 8.43 8.37 2tmpA1 GLY 88 HA2 0.02 0.15 0.85 -0.51 4.01 4.51 2tmpA1 GLY 88 HA3 -0.01 0.19 0.47 -0.51 4.01 4.15 2tmpA1 LYS 89 H 0.03 0.15 0.16 -0.55 8.42 8.21 2tmpA1 LYS 89 HA 0.00 0.20 0.30 -0.75 4.32 4.07 2tmpA1 LYS 89 HB2 0.01 0.06 0.09 -0.04 1.87 1.99 2tmpA1 LYS 89 HB3 0.03 0.01 0.13 -0.04 1.79 1.92 2tmpA1 LYS 89 HG2 0.05 -0.19 0.11 -0.04 1.46 1.39 2tmpA1 LYS 89 HG3 0.02 0.16 -0.02 -0.04 1.46 1.58 2tmpA1 LYS 89 HD2 0.05 0.03 -0.00 -0.04 1.69 1.72 2tmpA1 LYS 89 HD3 0.04 -0.00 0.04 -0.04 1.68 1.72 2tmpA1 LYS 89 HE2 0.06 -0.06 -0.05 -0.04 2.99 2.90 2tmpA1 LYS 89 HE3 0.12 -0.02 -0.08 -0.04 2.99 2.96 2tmpA1 ALA 90 H 0.01 -0.01 -0.54 -0.55 8.40 7.31 2tmpA1 ALA 90 HA -0.01 -0.18 0.37 -0.75 4.34 3.76 2tmpA1 ALA 90 HB3 -0.06 0.04 -0.06 -0.04 1.41 1.29 2tmpA1 GLU 91 H -0.05 0.17 0.31 -0.55 8.60 8.48 2tmpA1 GLU 91 HA -0.14 0.24 0.79 -0.75 4.29 4.43 2tmpA1 GLU 91 HB2 -0.23 -0.22 -0.39 -0.04 2.09 1.21 2tmpA1 GLU 91 HB3 -0.19 0.17 -0.29 -0.04 1.99 1.63 2tmpA1 GLU 91 HG2 -0.48 -0.01 -0.11 -0.04 2.34 1.71 2tmpA1 GLU 91 HG3 -0.24 0.02 0.09 -0.04 2.34 2.17 2tmpA1 GLY 92 H -0.06 0.04 0.18 -0.55 8.43 8.05 2tmpA1 GLY 92 HA2 -0.05 0.04 0.33 -0.51 4.01 3.82 2tmpA1 GLY 92 HA3 -0.05 0.18 0.99 -0.51 4.01 4.62 2tmpA1 ASP 93 H -0.03 0.32 0.22 -0.55 8.40 8.36 2tmpA1 ASP 93 HA -0.01 0.16 0.99 -0.75 4.63 5.02 2tmpA1 ASP 93 HB2 -0.01 0.02 0.08 -0.04 2.71 2.75 2tmpA1 ASP 93 HB3 -0.00 0.05 -0.02 -0.04 2.70 2.69 2tmpA1 GLY 94 H 0.03 0.23 0.14 -0.55 8.43 8.28 2tmpA1 GLY 94 HA2 0.08 0.04 0.51 -0.51 4.01 4.13 2tmpA1 GLY 94 HA3 0.06 0.13 0.55 -0.51 4.01 4.23 2tmpA1 LYS 95 H 0.04 0.07 -0.76 -0.55 8.42 7.22 2tmpA1 LYS 95 HA 0.21 0.34 0.45 -0.75 4.32 4.56 2tmpA1 LYS 95 HB2 0.25 0.04 0.09 -0.04 1.87 2.21 2tmpA1 LYS 95 HB3 0.16 0.15 -0.23 -0.04 1.79 1.82 2tmpA1 LYS 95 HG2 -0.12 -0.06 -0.37 -0.04 1.46 0.86 2tmpA1 LYS 95 HG3 -0.14 -0.00 -0.13 -0.04 1.46 1.15 2tmpA1 LYS 95 HD2 -0.03 -0.02 -0.08 -0.04 1.69 1.52 2tmpA1 LYS 95 HD3 0.01 -0.04 -0.33 -0.04 1.68 1.28 2tmpA1 LYS 95 HE2 -0.04 -0.31 -0.07 -0.04 2.99 2.54 2tmpA1 LYS 95 HE3 -0.09 0.17 -0.13 -0.04 2.99 2.90 2tmpA1 MET 96 H 0.17 0.25 0.17 -0.55 8.47 8.52 2tmpA1 MET 96 HA -0.04 0.09 0.68 -0.75 4.52 4.50 2tmpA1 MET 96 HB2 0.03 -0.03 0.11 -0.04 2.15 2.23 2tmpA1 MET 96 HB3 0.00 0.02 0.04 -0.04 2.03 2.05 2tmpA1 MET 96 HG2 0.05 0.01 -0.20 -0.04 2.63 2.45 2tmpA1 MET 96 HG3 0.12 -0.06 -0.05 -0.04 2.56 2.54 2tmpA1 MET 96 HE3 -0.00 0.10 0.02 -0.04 2.10 2.18 2tmpA1 HIS 97 H 0.09 0.07 -0.00 -0.55 8.41 8.02 2tmpA1 HIS 97 HA 0.04 0.25 0.99 -0.75 4.63 5.16 2tmpA1 HIS 97 HB2 -0.04 0.09 -0.12 -0.04 3.26 3.15 2tmpA1 HIS 97 HB3 -0.01 -0.02 -0.10 -0.04 3.20 3.03 2tmpA1 HIS 97 HD2 -0.11 0.18 -0.05 -0.04 6.97 6.95 2tmpA1 HIS 97 HE1 -0.02 -0.00 -0.06 -0.04 7.75 7.63 2tmpA1 ILE 98 H 0.03 0.55 0.21 -0.55 8.25 8.48 2tmpA1 ILE 98 HA -0.00 0.07 0.78 -0.75 4.18 4.28 2tmpA1 ILE 98 HB -0.09 0.04 -0.06 -0.04 1.89 1.74 2tmpA1 ILE 98 HG12 0.13 0.40 0.15 -0.04 1.49 2.13 2tmpA1 ILE 98 HG13 0.06 -0.11 -0.13 -0.04 1.21 1.00 2tmpA1 ILE 98 HG23 -0.03 0.05 -0.36 -0.04 0.93 0.55 2tmpA1 ILE 98 HD13 -0.14 -0.02 -0.12 -0.04 0.88 0.55 2tmpA1 THR 99 H 0.00 0.21 0.10 -0.55 8.28 8.04 2tmpA1 THR 99 HA -0.00 0.28 1.07 -0.75 4.39 4.98 2tmpA1 THR 99 HB 0.01 -0.19 0.03 -0.04 4.32 4.13 2tmpA1 THR 99 HG23 -0.06 0.02 -0.01 -0.04 1.22 1.13 2tmpA1 LEU 100 H 0.02 0.11 -0.76 -0.55 8.37 7.18 2tmpA1 LEU 100 HA 0.04 0.13 0.17 -0.75 4.35 3.95 2tmpA1 LEU 100 HB2 0.03 0.14 -0.09 -0.04 1.64 1.68 2tmpA1 LEU 100 HB3 0.02 -0.06 -0.07 -0.04 1.64 1.49 2tmpA1 LEU 100 HG 0.04 0.04 -0.54 -0.04 1.64 1.13 2tmpA1 LEU 100 HD13 0.01 0.09 -0.25 -0.04 0.93 0.75 2tmpA1 LEU 100 HD23 0.01 -0.06 -0.13 -0.04 0.89 0.66 2tmpA1 CYS 101 H 0.05 0.00 -0.25 -0.55 8.50 7.75 2tmpA1 CYS 101 HA 0.11 0.11 0.09 -0.75 4.58 4.13 2tmpA1 CYS 101 HB2 0.05 -0.08 -0.00 -0.04 2.97 2.89 2tmpA1 CYS 101 HB3 0.08 0.03 -0.13 -0.04 2.97 2.90 2tmpA1 ASP 102 H 0.08 -0.02 -1.12 -0.55 8.40 6.79 2tmpA1 ASP 102 HA 0.09 0.13 0.65 -0.75 4.63 4.75 2tmpA1 ASP 102 HB2 0.04 -0.15 0.02 -0.04 2.71 2.58 2tmpA1 ASP 102 HB3 0.04 0.07 0.01 -0.04 2.70 2.77 2tmpA1 PHE 103 H 0.19 0.10 0.24 -0.55 8.34 8.31 2tmpA1 PHE 103 HA 0.10 0.08 0.53 -0.75 4.62 4.58 2tmpA1 PHE 103 HB2 0.03 -0.21 0.25 -0.04 3.15 3.18 2tmpA1 PHE 103 HB3 -0.05 0.26 0.40 -0.04 3.06 3.63 2tmpA1 PHE 103 HD2 -0.10 0.08 -0.09 -0.04 7.28 7.13 2tmpA1 PHE 103 HE2 -0.53 -0.00 -0.14 -0.04 7.38 6.66 2tmpA1 PHE 103 HZ -1.94 0.01 -0.13 -0.04 7.32 5.22 2tmpA1 ILE 104 H 0.35 0.34 0.19 -0.55 8.25 8.58 2tmpA1 ILE 104 HA -0.29 -0.13 0.51 -0.75 4.18 3.52 2tmpA1 ILE 104 HB -0.16 -0.07 -0.12 -0.04 1.89 1.50 2tmpA1 ILE 104 HG12 0.04 0.30 -0.56 -0.04 1.49 1.24 2tmpA1 ILE 104 HG13 0.04 0.02 -0.07 -0.04 1.21 1.16 2tmpA1 ILE 104 HG23 -0.24 -0.07 -0.02 -0.04 0.93 0.56 2tmpA1 ILE 104 HD13 -0.03 -0.12 -0.61 -0.04 0.88 0.08 2tmpA1 VAL 105 H 0.03 0.14 0.19 -0.55 8.24 8.05 2tmpA1 VAL 105 HA 0.14 0.31 0.63 -0.75 4.13 4.45 2tmpA1 VAL 105 HB 0.26 -0.25 0.03 -0.04 2.12 2.12 2tmpA1 VAL 105 HG13 0.19 0.06 0.04 -0.04 0.97 1.22 2tmpA1 VAL 105 HG23 0.48 -0.03 -0.25 -0.04 0.95 1.12 2tmpA1 PRO 106 HA 0.24 0.18 0.57 -0.51 4.44 4.92 2tmpA1 PRO 106 HB2 0.14 0.03 0.08 -0.04 2.28 2.49 2tmpA1 PRO 106 HB3 0.13 -0.01 0.06 -0.04 2.02 2.16 2tmpA1 PRO 106 HG2 0.10 0.10 -0.15 -0.04 2.03 2.04 2tmpA1 PRO 106 HG3 0.10 0.13 0.01 -0.04 2.03 2.22 2tmpA1 PRO 106 HD2 0.15 0.04 0.09 -0.04 3.68 3.91 2tmpA1 PRO 106 HD3 0.12 0.22 0.15 -0.04 3.65 4.10 2tmpA1 TRP 107 H 0.32 -0.06 -0.75 -0.55 7.97 6.94 2tmpA1 TRP 107 HA 0.15 -0.04 0.30 -0.75 4.62 4.28 2tmpA1 TRP 107 HB2 0.15 -0.08 -0.36 -0.04 3.23 2.89 2tmpA1 TRP 107 HB3 0.09 0.26 0.30 -0.04 3.23 3.85 2tmpA1 TRP 107 HD1 0.17 -0.08 -0.01 -0.04 7.22 7.26 2tmpA1 TRP 107 HE1 0.15 0.03 -0.04 -0.04 10.20 10.31 2tmpA1 TRP 107 HE3 0.06 0.06 -0.05 -0.04 7.59 7.63 2tmpA1 TRP 107 HZ2 0.27 0.02 -0.04 -0.04 7.44 7.65 2tmpA1 TRP 107 HZ3 0.04 0.03 -0.05 -0.04 7.13 7.11 2tmpA1 TRP 107 HH2 0.07 0.03 -0.04 -0.04 7.19 7.21 2tmpA1 ASP 108 H 0.24 0.80 -0.37 -0.55 8.40 8.52 2tmpA1 ASP 108 HA -0.16 0.07 0.34 -0.75 4.63 4.12 2tmpA1 ASP 108 HB2 0.06 0.02 0.12 -0.04 2.71 2.87 2tmpA1 ASP 108 HB3 0.07 0.03 0.11 -0.04 2.70 2.87 2tmpA1 THR 109 H -0.02 0.72 -0.44 -0.55 8.28 7.99 2tmpA1 THR 109 HA -0.00 0.16 0.46 -0.75 4.39 4.25 2tmpA1 THR 109 HB 0.05 0.07 -0.06 -0.04 4.32 4.35 2tmpA1 THR 109 HG23 0.05 0.00 -0.28 -0.04 1.22 0.95 2tmpA1 LEU 110 H 0.10 -0.00 0.00 -0.55 8.37 7.93 2tmpA1 LEU 110 HA 0.10 0.03 0.33 -0.75 4.35 4.06 2tmpA1 LEU 110 HB2 -0.06 0.03 0.05 -0.04 1.64 1.63 2tmpA1 LEU 110 HB3 -0.00 -0.23 0.11 -0.04 1.64 1.48 2tmpA1 LEU 110 HG 0.12 0.14 0.17 -0.04 1.64 2.04 2tmpA1 LEU 110 HD13 0.08 0.02 -0.06 -0.04 0.93 0.93 2tmpA1 LEU 110 HD23 0.47 -0.00 -0.01 -0.04 0.89 1.31 2tmpA1 SER 111 H -0.06 0.03 0.06 -0.55 8.46 7.94 2tmpA1 SER 111 HA -0.05 0.17 0.41 -0.75 4.49 4.27 2tmpA1 SER 111 HB2 -0.04 -0.14 -0.14 -0.04 3.95 3.60 2tmpA1 SER 111 HB3 -0.04 -0.09 0.07 -0.04 3.93 3.83 2tmpA1 THR 112 H -0.09 -0.08 0.01 -0.55 8.28 7.57 2tmpA1 THR 112 HA -0.09 0.09 0.43 -0.75 4.39 4.06 2tmpA1 THR 112 HB -0.06 0.04 -0.37 -0.04 4.32 3.89 2tmpA1 THR 112 HG23 -0.06 -0.01 -0.07 -0.04 1.22 1.03 2tmpA1 THR 113 H -0.10 0.29 0.07 -0.55 8.28 7.99 2tmpA1 THR 113 HA -0.14 0.10 0.38 -0.75 4.39 3.98 2tmpA1 THR 113 HB -0.12 0.01 0.06 -0.04 4.32 4.22 2tmpA1 THR 113 HG23 -0.12 -0.02 -0.15 -0.04 1.22 0.88 2tmpA1 GLN 114 H -0.23 -0.20 -0.46 -0.55 8.47 7.03 2tmpA1 GLN 114 HA -1.38 0.26 0.66 -0.75 4.36 3.14 2tmpA1 GLN 114 HB2 -0.12 -0.20 0.05 -0.04 2.15 1.84 2tmpA1 GLN 114 HB3 0.05 0.02 -0.03 -0.04 2.02 2.02 2tmpA1 GLN 114 HG2 0.32 0.00 -0.03 -0.04 2.40 2.65 2tmpA1 GLN 114 HG3 -0.64 0.11 -0.04 -0.04 2.39 1.78 2tmpA1 GLN 114 HE21 0.01 0.06 -0.04 -0.04 6.97 6.95 2tmpA1 GLN 114 HE22 0.11 0.03 -0.04 -0.04 7.69 7.75 2tmpA1 LYS 115 H -0.19 0.06 -0.08 -0.55 8.42 7.66 2tmpA1 LYS 115 HA -0.05 0.13 0.57 -0.75 4.32 4.21 2tmpA1 LYS 115 HB2 -0.10 -0.09 0.21 -0.04 1.87 1.85 2tmpA1 LYS 115 HB3 -0.06 0.09 0.00 -0.04 1.79 1.78 2tmpA1 LYS 115 HG2 -0.03 0.08 0.02 -0.04 1.46 1.49 2tmpA1 LYS 115 HG3 -0.03 -0.05 0.00 -0.04 1.46 1.34 2tmpA1 LYS 115 HD2 -0.11 0.08 -0.03 -0.04 1.69 1.59 2tmpA1 LYS 115 HD3 -0.22 0.07 -0.04 -0.04 1.68 1.44 2tmpA1 LYS 115 HE2 -0.09 -0.21 0.01 -0.04 2.99 2.66 2tmpA1 LYS 115 HE3 -0.09 0.06 -0.13 -0.04 2.99 2.79 2tmpA1 LYS 116 H -0.16 0.70 0.05 -0.55 8.42 8.46 2tmpA1 LYS 116 HA -0.07 0.09 0.40 -0.75 4.32 3.99 2tmpA1 LYS 116 HB2 -0.05 0.02 0.08 -0.04 1.87 1.88 2tmpA1 LYS 116 HB3 -0.08 -0.01 0.04 -0.04 1.79 1.70 2tmpA1 LYS 116 HG2 -0.11 -0.11 0.01 -0.04 1.46 1.21 2tmpA1 LYS 116 HG3 -0.17 0.19 -0.05 -0.04 1.46 1.38 2tmpA1 LYS 116 HD2 -0.04 0.01 -0.06 -0.04 1.69 1.56 2tmpA1 LYS 116 HD3 -0.06 -0.03 -0.04 -0.04 1.68 1.51 2tmpA1 LYS 116 HE2 0.00 -0.09 -0.11 -0.04 2.99 2.75 2tmpA1 LYS 116 HE3 -0.06 0.11 -0.73 -0.04 2.99 2.27 2tmpA1 SER 117 H -0.34 0.11 -0.85 -0.55 8.46 6.84 2tmpA1 SER 117 HA -0.07 0.09 0.69 -0.75 4.49 4.45 2tmpA1 SER 117 HB2 -0.56 0.22 0.20 -0.04 3.95 3.76 2tmpA1 SER 117 HB3 -0.32 0.03 0.00 -0.04 3.93 3.60 2tmpA1 LEU 118 H -0.19 0.22 -0.36 -0.55 8.37 7.50 2tmpA1 LEU 118 HA -0.08 0.10 0.52 -0.75 4.35 4.13 2tmpA1 LEU 118 HB2 -0.07 0.02 0.31 -0.04 1.64 1.86 2tmpA1 LEU 118 HB3 -0.23 -0.01 0.02 -0.04 1.64 1.38 2tmpA1 LEU 118 HG 0.16 0.01 0.02 -0.04 1.64 1.79 2tmpA1 LEU 118 HD13 0.29 -0.01 -0.09 -0.04 0.93 1.08 2tmpA1 LEU 118 HD23 -1.84 -0.01 0.01 -0.04 0.89 -1.00 2tmpA1 ASN 119 H -0.12 0.11 -0.38 -0.55 8.53 7.59 2tmpA1 ASN 119 HA 0.03 0.08 0.41 -0.75 4.76 4.53 2tmpA1 ASN 119 HB2 0.00 0.07 0.02 -0.04 2.88 2.92 2tmpA1 ASN 119 HB3 0.03 -0.03 -0.00 -0.04 2.79 2.74 2tmpA1 ASN 119 HD21 0.03 -0.05 -0.05 -0.04 7.03 6.91 2tmpA1 ASN 119 HD22 0.04 0.03 -0.03 -0.04 7.74 7.75 2tmpA1 HIS 120 H -0.14 0.03 -0.36 -0.55 8.41 7.40 2tmpA1 HIS 120 HA 0.05 0.01 0.40 -0.75 4.63 4.34 2tmpA1 HIS 120 HB2 0.04 -0.17 0.06 -0.04 3.26 3.14 2tmpA1 HIS 120 HB3 0.03 0.05 0.10 -0.04 3.20 3.33 2tmpA1 HIS 120 HD2 0.01 -0.06 0.08 -0.04 6.97 6.95 2tmpA1 HIS 120 HE1 0.27 0.09 0.02 -0.04 7.75 8.09 2tmpA1 ARG 121 H 0.18 0.03 0.11 -0.55 8.46 8.23 2tmpA1 ARG 121 HA 0.19 0.19 0.36 -0.75 4.34 4.32 2tmpA1 ARG 121 HB2 0.12 -0.08 0.16 -0.04 1.90 2.06 2tmpA1 ARG 121 HB3 0.17 0.05 0.03 -0.04 1.80 2.00 2tmpA1 ARG 121 HG2 0.11 0.03 0.08 -0.04 1.67 1.84 2tmpA1 ARG 121 HG3 0.09 -0.03 0.05 -0.04 1.67 1.74 2tmpA1 ARG 121 HD2 0.13 -0.02 0.02 -0.04 3.22 3.31 2tmpA1 ARG 121 HD3 0.12 0.11 0.08 -0.04 3.22 3.48 2tmpA1 TYR 122 H 0.14 0.04 -0.19 -0.55 8.29 7.73 2tmpA1 TYR 122 HA 0.16 0.18 0.49 -0.75 4.56 4.63 2tmpA1 TYR 122 HB2 0.08 0.06 -0.09 -0.04 3.06 3.07 2tmpA1 TYR 122 HB3 0.05 -0.09 -0.07 -0.04 2.98 2.83 2tmpA1 TYR 122 HD2 0.04 -0.03 -0.14 -0.04 7.15 6.98 2tmpA1 TYR 122 HE2 0.01 0.12 -0.06 -0.04 6.85 6.88 2tmpA1 GLN 123 H -0.61 0.28 -0.01 -0.55 8.47 7.58 2tmpA1 GLN 123 HA -0.49 -0.06 0.34 -0.75 4.36 3.40 2tmpA1 GLN 123 HB2 -0.19 0.14 0.04 -0.04 2.15 2.10 2tmpA1 GLN 123 HB3 -0.73 0.26 0.16 -0.04 2.02 1.67 2tmpA1 GLN 123 HG2 -0.21 -0.27 0.05 -0.04 2.40 1.93 2tmpA1 GLN 123 HG3 -0.14 0.06 0.13 -0.04 2.39 2.40 2tmpA1 GLN 123 HE21 -0.15 -0.20 0.13 -0.04 6.97 6.71 2tmpA1 GLN 123 HE22 -0.14 0.02 0.11 -0.04 7.69 7.64 2tmpA1 MET 124 H -0.46 0.11 -0.06 -0.55 8.47 7.52 2tmpA1 MET 124 HA -0.12 0.19 0.39 -0.75 4.52 4.22 2tmpA1 MET 124 HB2 0.01 -0.03 0.13 -0.04 2.15 2.22 2tmpA1 MET 124 HB3 -0.01 0.08 0.19 -0.04 2.03 2.25 2tmpA1 MET 124 HG2 -0.00 -0.02 -0.05 -0.04 2.63 2.52 2tmpA1 MET 124 HG3 0.11 -0.12 0.09 -0.04 2.56 2.61 2tmpA1 MET 124 HE3 -0.02 0.02 -0.02 -0.04 2.10 2.04 2tmpA1 GLY 125 H -0.17 0.91 -0.12 -0.55 8.43 8.50 2tmpA1 GLY 125 HA2 -0.09 0.06 0.30 -0.51 4.01 3.77 2tmpA1 GLY 125 HA3 -0.06 0.02 0.37 -0.51 4.01 3.82 2tmpA1 CYS 126 H -0.12 -0.15 -0.74 -0.55 8.50 6.94 2tmpA1 CYS 126 HA -0.03 0.15 0.20 -0.75 4.58 4.15 2tmpA1 CYS 126 HB2 0.00 0.00 0.04 -0.04 2.97 2.97 2tmpA1 CYS 126 HB3 -0.06 -0.04 -0.08 -0.04 2.97 2.75 2tmpA1 GLU 127 H -0.02 0.08 -0.04 -0.55 8.60 8.07 2tmpA1 GLU 127 HA -0.02 0.09 0.10 -0.75 4.29 3.70 2tmpA1 GLU 127 HB2 -0.02 0.41 -0.09 -0.04 2.09 2.34 2tmpA1 GLU 127 HB3 -0.02 -0.02 -0.12 -0.04 1.99 1.79 2tmpA1 GLU 127 HG2 -0.01 -0.01 0.00 -0.04 2.34 2.27 2tmpA1 GLU 127 HG3 -0.01 -0.09 0.04 -0.04 2.34 2.24