============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. HIS 1 0.900 21.073 19.881 -18.012 -99.200 -91.000 HIS 2 0.900 16.687 25.761 -21.667 -99.200 -91.000 HIS 3 0.900 16.569 23.898 -14.129 -99.200 -91.000 TYR 26 0.840 0.746 15.831 -12.511 -99.200 -91.000 HIS 29 0.900 15.948 13.738 -10.303 -99.200 -91.000 HIS 38 0.900 19.032 10.110 5.998 -99.200 -91.000 PHE 52 1.000 26.157 17.316 17.736 -99.200 -91.000 PHE 72 1.000 15.271 16.049 15.799 -99.200 -91.000 HIS 86 0.900 19.942 22.959 7.754 -99.200 -91.000 HIS 120 0.900 5.178 28.445 -9.949 -99.200 -91.000 PHE 144 1.000 13.664 20.600 18.896 -99.200 -91.000 TRP 175 1.040 3.979 20.314 -15.882 -99.200 -91.000 TRP6 175 1.020 6.286 20.667 -16.385 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2grjE1 HIS -2 HA -0.16 -0.17 0.16 -0.75 4.63 3.71 2grjE1 HIS -2 HB2 0.00 0.07 0.08 -0.04 3.26 3.37 2grjE1 HIS -2 HB3 0.05 0.14 -0.24 -0.04 3.20 3.11 2grjE1 HIS -2 HD2 -0.02 -0.04 0.03 -0.04 6.97 6.91 2grjE1 HIS -2 HE1 -0.02 -0.04 -0.07 -0.04 7.75 7.58 2grjE1 HIS -1 H -0.24 0.03 0.10 -0.55 8.41 7.76 2grjE1 HIS -1 HA -0.21 0.13 0.63 -0.75 4.63 4.43 2grjE1 HIS -1 HB2 -0.01 -0.07 0.16 -0.04 3.26 3.30 2grjE1 HIS -1 HB3 -0.02 0.02 0.08 -0.04 3.20 3.23 2grjE1 HIS -1 HD2 -0.03 -0.04 0.03 -0.04 6.97 6.89 2grjE1 HIS -1 HE1 -0.04 0.00 -0.04 -0.04 7.75 7.63 2grjE1 HIS 0 H -0.11 0.31 0.18 -0.55 8.41 8.24 2grjE1 HIS 0 HA 0.17 -0.00 0.69 -0.75 4.63 4.74 2grjE1 HIS 0 HB2 0.08 0.07 0.08 -0.04 3.26 3.45 2grjE1 HIS 0 HB3 0.10 0.05 -0.11 -0.04 3.20 3.20 2grjE1 HIS 0 HD2 0.07 -0.04 -0.07 -0.04 6.97 6.88 2grjE1 HIS 0 HE1 0.04 -0.05 -0.09 -0.04 7.75 7.61 2grjE1 VAL 2 HA -0.05 0.07 0.43 -0.75 4.13 3.83 2grjE1 VAL 2 HB -0.04 -0.04 0.26 -0.04 2.12 2.26 2grjE1 VAL 2 HG13 -0.06 -0.03 -0.23 -0.04 0.97 0.61 2grjE1 VAL 2 HG23 -0.18 0.01 -0.08 -0.04 0.95 0.66 2grjE1 ILE 3 H -0.05 0.66 0.38 -0.55 8.25 8.69 2grjE1 ILE 3 HA 0.02 0.28 1.11 -0.75 4.18 4.83 2grjE1 ILE 3 HB -0.08 -0.05 0.12 -0.04 1.89 1.84 2grjE1 ILE 3 HG12 0.10 0.02 -0.06 -0.04 1.49 1.50 2grjE1 ILE 3 HG13 -0.01 0.05 -0.26 -0.04 1.21 0.95 2grjE1 ILE 3 HG23 -0.04 -0.04 -0.27 -0.04 0.93 0.54 2grjE1 ILE 3 HD13 -0.13 -0.01 -0.12 -0.04 0.88 0.59 2grjE1 GLY 4 H -0.01 0.67 0.41 -0.55 8.43 8.95 2grjE1 GLY 4 HA2 -0.03 0.09 0.92 -0.51 4.01 4.47 2grjE1 GLY 4 HA3 -0.02 0.01 0.38 -0.51 4.01 3.87 2grjE1 VAL 5 H -0.03 0.76 0.34 -0.55 8.24 8.75 2grjE1 VAL 5 HA -0.03 0.30 1.05 -0.75 4.13 4.69 2grjE1 VAL 5 HB -0.04 -0.13 0.12 -0.04 2.12 2.03 2grjE1 VAL 5 HG13 -0.03 -0.01 -0.07 -0.04 0.97 0.81 2grjE1 VAL 5 HG23 -0.05 0.03 -0.24 -0.04 0.95 0.64 2grjE1 THR 6 H -0.02 0.72 0.35 -0.55 8.28 8.79 2grjE1 THR 6 HA -0.02 0.12 0.84 -0.75 4.39 4.58 2grjE1 THR 6 HB -0.02 -0.01 -0.07 -0.04 4.32 4.18 2grjE1 THR 6 HG23 -0.01 0.03 -0.06 -0.04 1.22 1.15 2grjE1 GLY 7 H -0.01 0.24 0.24 -0.55 8.43 8.36 2grjE1 GLY 7 HA2 -0.00 0.07 0.38 -0.51 4.01 3.94 2grjE1 GLY 7 HA3 -0.01 0.22 0.81 -0.51 4.01 4.52 2grjE1 LYS 8 H -0.00 0.19 0.17 -0.55 8.42 8.23 2grjE1 LYS 8 HA 0.00 0.07 0.43 -0.75 4.32 4.08 2grjE1 LYS 8 HB2 -0.00 0.01 0.09 -0.04 1.87 1.92 2grjE1 LYS 8 HB3 -0.00 -0.03 0.14 -0.04 1.79 1.86 2grjE1 LYS 8 HG2 0.01 0.03 0.11 -0.04 1.46 1.57 2grjE1 LYS 8 HG3 0.00 0.04 0.14 -0.04 1.46 1.60 2grjE1 LYS 8 HD2 -0.00 -0.05 0.08 -0.04 1.69 1.67 2grjE1 LYS 8 HD3 -0.00 -0.06 0.03 -0.04 1.68 1.61 2grjE1 LYS 8 HE2 0.00 0.35 0.09 -0.04 2.99 3.40 2grjE1 LYS 8 HE3 -0.00 -0.07 0.03 -0.04 2.99 2.90 2grjE1 ILE 9 H -0.00 0.15 0.14 -0.55 8.25 7.98 2grjE1 ILE 9 HA -0.01 -0.03 0.50 -0.75 4.18 3.89 2grjE1 ILE 9 HB -0.02 0.04 0.07 -0.04 1.89 1.95 2grjE1 ILE 9 HG12 -0.02 0.04 -0.29 -0.04 1.49 1.18 2grjE1 ILE 9 HG13 -0.01 -0.09 0.03 -0.04 1.21 1.10 2grjE1 ILE 9 HG23 -0.03 0.01 -0.05 -0.04 0.93 0.83 2grjE1 ILE 9 HD13 -0.04 0.00 -0.12 -0.04 0.88 0.68 2grjE1 GLY 10 H -0.01 0.06 0.15 -0.55 8.43 8.08 2grjE1 GLY 10 HA2 -0.01 -0.00 0.27 -0.51 4.01 3.76 2grjE1 GLY 10 HA3 -0.01 0.17 0.36 -0.51 4.01 4.03 2grjE1 THR 11 H -0.01 0.26 -0.36 -0.55 8.28 7.62 2grjE1 THR 11 HA -0.01 0.14 0.28 -0.75 4.39 4.05 2grjE1 THR 11 HB -0.01 -0.02 -0.43 -0.04 4.32 3.82 2grjE1 THR 11 HG23 -0.01 0.01 -0.19 -0.04 1.22 0.99 2grjE1 GLY 12 H -0.01 -0.16 -0.08 -0.55 8.43 7.64 2grjE1 GLY 12 HA2 -0.01 -0.01 0.13 -0.51 4.01 3.61 2grjE1 GLY 12 HA3 -0.01 0.36 0.89 -0.51 4.01 4.74 2grjE1 LYS 13 H -0.01 0.04 0.03 -0.55 8.42 7.92 2grjE1 LYS 13 HA -0.02 0.18 0.33 -0.75 4.32 4.05 2grjE1 LYS 13 HB2 -0.02 -0.12 0.02 -0.04 1.87 1.71 2grjE1 LYS 13 HB3 -0.02 0.09 -0.11 -0.04 1.79 1.71 2grjE1 LYS 13 HG2 -0.02 0.19 -0.26 -0.04 1.46 1.33 2grjE1 LYS 13 HG3 -0.01 -0.11 -0.09 -0.04 1.46 1.21 2grjE1 LYS 13 HD2 -0.02 0.06 -0.25 -0.04 1.69 1.45 2grjE1 LYS 13 HD3 -0.01 0.14 -0.37 -0.04 1.68 1.39 2grjE1 LYS 13 HE2 -0.01 -0.11 -0.08 -0.04 2.99 2.75 2grjE1 LYS 13 HE3 -0.01 -0.15 -0.03 -0.04 2.99 2.75 2grjE1 SER 14 H -0.02 0.07 -0.11 -0.55 8.46 7.86 2grjE1 SER 14 HA -0.03 0.10 0.38 -0.75 4.49 4.19 2grjE1 SER 14 HB2 -0.01 -0.01 -0.03 -0.04 3.95 3.85 2grjE1 SER 14 HB3 -0.02 0.09 -0.06 -0.04 3.93 3.91 2grjE1 THR 15 H -0.01 0.03 -0.47 -0.55 8.28 7.28 2grjE1 THR 15 HA -0.01 0.10 0.42 -0.75 4.39 4.15 2grjE1 THR 15 HB -0.01 0.15 0.09 -0.04 4.32 4.51 2grjE1 THR 15 HG23 -0.00 0.01 -0.08 -0.04 1.22 1.11 2grjE1 VAL 16 H -0.02 0.59 -0.01 -0.55 8.24 8.26 2grjE1 VAL 16 HA -0.01 0.04 0.44 -0.75 4.13 3.85 2grjE1 VAL 16 HB -0.03 0.03 0.12 -0.04 2.12 2.20 2grjE1 VAL 16 HG13 -0.04 0.01 -0.16 -0.04 0.97 0.73 2grjE1 VAL 16 HG23 -0.02 0.02 -0.03 -0.04 0.95 0.88 2grjE1 CYS 17 H -0.03 0.60 -0.19 -0.55 8.50 8.33 2grjE1 CYS 17 HA -0.04 0.03 0.23 -0.75 4.58 4.05 2grjE1 CYS 17 HB2 -0.04 -0.01 0.09 -0.04 2.97 2.97 2grjE1 CYS 17 HB3 -0.05 -0.02 -0.06 -0.04 2.97 2.79 2grjE1 GLU 18 H -0.02 0.60 -0.20 -0.55 8.60 8.43 2grjE1 GLU 18 HA -0.02 0.02 0.46 -0.75 4.29 4.00 2grjE1 GLU 18 HB2 -0.01 0.09 0.16 -0.04 2.09 2.29 2grjE1 GLU 18 HB3 -0.00 -0.03 -0.05 -0.04 1.99 1.87 2grjE1 GLU 18 HG2 -0.02 0.03 0.04 -0.04 2.34 2.35 2grjE1 GLU 18 HG3 -0.01 -0.04 0.00 -0.04 2.34 2.25 2grjE1 ILE 19 H 0.01 0.46 -0.25 -0.55 8.25 7.91 2grjE1 ILE 19 HA 0.04 0.00 0.46 -0.75 4.18 3.93 2grjE1 ILE 19 HB 0.03 0.17 0.19 -0.04 1.89 2.24 2grjE1 ILE 19 HG12 0.03 -0.05 0.01 -0.04 1.49 1.44 2grjE1 ILE 19 HG13 0.01 0.10 0.07 -0.04 1.21 1.35 2grjE1 ILE 19 HG23 0.13 -0.01 -0.13 -0.04 0.93 0.88 2grjE1 ILE 19 HD13 0.02 -0.04 -0.10 -0.04 0.88 0.72 2grjE1 LEU 20 H 0.01 0.61 -0.03 -0.55 8.37 8.42 2grjE1 LEU 20 HA 0.16 0.03 0.35 -0.75 4.35 4.13 2grjE1 LEU 20 HB2 -0.05 0.06 0.03 -0.04 1.64 1.64 2grjE1 LEU 20 HB3 -0.11 -0.00 -0.08 -0.04 1.64 1.41 2grjE1 LEU 20 HG -0.06 0.17 -0.07 -0.04 1.64 1.63 2grjE1 LEU 20 HD13 -0.13 -0.01 -0.15 -0.04 0.93 0.60 2grjE1 LEU 20 HD23 -0.23 -0.01 -0.09 -0.04 0.89 0.52 2grjE1 LYS 21 H -0.00 0.57 -0.29 -0.55 8.42 8.14 2grjE1 LYS 21 HA -0.01 0.12 0.43 -0.75 4.32 4.11 2grjE1 LYS 21 HB2 -0.04 -0.02 0.08 -0.04 1.87 1.85 2grjE1 LYS 21 HB3 -0.01 0.03 0.17 -0.04 1.79 1.93 2grjE1 LYS 21 HG2 -0.01 0.01 -0.09 -0.04 1.46 1.33 2grjE1 LYS 21 HG3 -0.04 0.15 0.06 -0.04 1.46 1.60 2grjE1 LYS 21 HD2 -0.05 -0.08 0.01 -0.04 1.69 1.53 2grjE1 LYS 21 HD3 -0.03 -0.04 0.00 -0.04 1.68 1.58 2grjE1 LYS 21 HE2 -0.01 0.03 -0.06 -0.04 2.99 2.91 2grjE1 LYS 21 HE3 -0.01 0.02 -0.00 -0.04 2.99 2.95 2grjE1 ASN 22 H 0.02 0.54 -0.06 -0.55 8.53 8.48 2grjE1 ASN 22 HA 0.00 0.06 0.35 -0.75 4.76 4.42 2grjE1 ASN 22 HB2 0.01 0.20 0.22 -0.04 2.88 3.27 2grjE1 ASN 22 HB3 -0.00 -0.05 -0.02 -0.04 2.79 2.67 2grjE1 ASN 22 HD21 -0.00 -0.08 0.01 -0.04 7.03 6.92 2grjE1 ASN 22 HD22 -0.00 0.17 0.08 -0.04 7.74 7.94 2grjE1 LYS 23 H 0.03 0.72 0.08 -0.55 8.42 8.71 2grjE1 LYS 23 HA -0.12 0.12 0.76 -0.75 4.32 4.34 2grjE1 LYS 23 HB2 -0.13 0.05 0.04 -0.04 1.87 1.79 2grjE1 LYS 23 HB3 -0.46 -0.02 0.02 -0.04 1.79 1.28 2grjE1 LYS 23 HG2 -0.06 -0.02 -0.08 -0.04 1.46 1.27 2grjE1 LYS 23 HG3 0.01 -0.02 0.05 -0.04 1.46 1.45 2grjE1 LYS 23 HD2 -0.01 -0.08 -0.02 -0.04 1.69 1.55 2grjE1 LYS 23 HD3 -0.07 0.03 -0.02 -0.04 1.68 1.57 2grjE1 LYS 23 HE2 -0.12 0.03 -0.00 -0.04 2.99 2.86 2grjE1 LYS 23 HE3 -0.07 0.03 -0.00 -0.04 2.99 2.90 2grjE1 TYR 24 H 0.14 0.28 -0.06 -0.55 8.29 8.10 2grjE1 TYR 24 HA 0.06 0.17 0.71 -0.75 4.56 4.74 2grjE1 TYR 24 HB2 -0.13 0.05 0.11 -0.04 3.06 3.04 2grjE1 TYR 24 HB3 -0.18 -0.02 0.09 -0.04 2.98 2.83 2grjE1 TYR 24 HD2 0.06 0.00 -0.08 -0.04 7.15 7.09 2grjE1 TYR 24 HE2 0.06 -0.02 -0.11 -0.04 6.85 6.74 2grjE1 GLY 25 H 0.05 0.21 -0.23 -0.55 8.43 7.92 2grjE1 GLY 25 HA2 0.04 0.08 0.32 -0.51 4.01 3.95 2grjE1 GLY 25 HA3 0.08 -0.01 0.42 -0.51 4.01 3.99 2grjE1 ALA 26 H -0.00 0.33 -0.19 -0.55 8.40 8.00 2grjE1 ALA 26 HA -0.06 0.21 0.30 -0.75 4.34 4.03 2grjE1 ALA 26 HB3 -0.09 -0.06 -0.33 -0.04 1.41 0.90 2grjE1 HIS 27 H 0.07 0.81 0.38 -0.55 8.41 9.12 2grjE1 HIS 27 HA -0.02 0.08 0.83 -0.75 4.63 4.78 2grjE1 HIS 27 HB2 -0.00 0.10 0.12 -0.04 3.26 3.43 2grjE1 HIS 27 HB3 -0.02 0.01 0.16 -0.04 3.20 3.30 2grjE1 HIS 27 HD2 -0.04 -0.05 -0.28 -0.04 6.97 6.56 2grjE1 HIS 27 HE1 -0.01 -0.05 -0.02 -0.04 7.75 7.63 2grjE1 VAL 28 H -0.32 0.20 0.01 -0.55 8.24 7.59 2grjE1 VAL 28 HA -0.12 0.16 0.67 -0.75 4.13 4.09 2grjE1 VAL 28 HB -0.15 -0.02 0.09 -0.04 2.12 2.00 2grjE1 VAL 28 HG13 -0.08 -0.04 -0.21 -0.04 0.97 0.59 2grjE1 VAL 28 HG23 -0.08 0.04 -0.16 -0.04 0.95 0.71 2grjE1 VAL 29 H -0.08 0.93 0.38 -0.55 8.24 8.92 2grjE1 VAL 29 HA -0.08 0.11 0.79 -0.75 4.13 4.20 2grjE1 VAL 29 HB -0.03 0.04 0.24 -0.04 2.12 2.33 2grjE1 VAL 29 HG13 -0.02 -0.02 -0.14 -0.04 0.97 0.75 2grjE1 VAL 29 HG23 0.08 0.04 -0.12 -0.04 0.95 0.91 2grjE1 ASN 30 H -0.08 0.30 0.02 -0.55 8.53 8.23 2grjE1 ASN 30 HA -0.06 0.08 0.65 -0.75 4.76 4.67 2grjE1 ASN 30 HB2 -0.07 0.13 0.08 -0.04 2.88 2.98 2grjE1 ASN 30 HB3 -0.07 0.01 0.21 -0.04 2.79 2.90 2grjE1 ASN 30 HD21 -0.05 -0.03 -0.00 -0.04 7.03 6.91 2grjE1 ASN 30 HD22 -0.05 0.10 0.00 -0.04 7.74 7.75 2grjE1 VAL 31 H -0.05 0.64 0.35 -0.55 8.24 8.63 2grjE1 VAL 31 HA -0.05 0.10 0.31 -0.75 4.13 3.74 2grjE1 VAL 31 HB -0.04 0.02 0.22 -0.04 2.12 2.27 2grjE1 VAL 31 HG13 -0.04 0.01 -0.10 -0.04 0.97 0.80 2grjE1 VAL 31 HG23 -0.04 0.06 -0.07 -0.04 0.95 0.85 2grjE1 ASP 32 H -0.07 0.10 -0.09 -0.55 8.40 7.79 2grjE1 ASP 32 HA -0.09 0.11 0.44 -0.75 4.63 4.34 2grjE1 ASP 32 HB2 -0.11 -0.04 0.04 -0.04 2.71 2.56 2grjE1 ASP 32 HB3 -0.15 0.05 -0.06 -0.04 2.70 2.49 2grjE1 ARG 33 H -0.18 0.10 -0.25 -0.55 8.46 7.58 2grjE1 ARG 33 HA -0.49 0.03 0.44 -0.75 4.34 3.57 2grjE1 ILE 34 H -0.09 0.41 -0.16 -0.55 8.25 7.86 2grjE1 ILE 34 HA -0.02 0.03 0.40 -0.75 4.18 3.83 2grjE1 ILE 34 HB -0.04 0.06 0.10 -0.04 1.89 1.97 2grjE1 ILE 34 HG12 -0.01 0.01 -0.04 -0.04 1.49 1.41 2grjE1 ILE 34 HG13 -0.03 -0.03 -0.02 -0.04 1.21 1.09 2grjE1 ILE 34 HG23 -0.01 0.01 -0.22 -0.04 0.93 0.67 2grjE1 ILE 34 HD13 -0.02 -0.00 -0.19 -0.04 0.88 0.63 2grjE1 GLY 35 H -0.07 0.54 -0.24 -0.55 8.43 8.11 2grjE1 GLY 35 HA2 0.04 0.05 0.44 -0.51 4.01 4.03 2grjE1 GLY 35 HA3 0.03 0.05 0.29 -0.51 4.01 3.86 2grjE1 HIS 36 H -0.12 0.38 -0.18 -0.55 8.41 7.95 2grjE1 HIS 36 HA 0.00 -0.03 0.37 -0.75 4.63 4.21 2grjE1 HIS 36 HB2 0.00 0.14 0.13 -0.04 3.26 3.50 2grjE1 HIS 36 HB3 -0.00 -0.06 0.05 -0.04 3.20 3.15 2grjE1 HIS 36 HD2 0.01 -0.04 -0.09 -0.04 6.97 6.80 2grjE1 HIS 36 HE1 0.00 -0.04 -0.07 -0.04 7.75 7.59 2grjE1 GLU 37 H 0.05 0.46 -0.18 -0.55 8.60 8.39 2grjE1 GLU 37 HA 0.05 0.01 0.54 -0.75 4.29 4.13 2grjE1 GLU 37 HB2 0.02 0.15 0.17 -0.04 2.09 2.39 2grjE1 GLU 37 HB3 0.02 -0.01 0.02 -0.04 1.99 1.97 2grjE1 GLU 37 HG2 0.02 -0.02 0.02 -0.04 2.34 2.33 2grjE1 GLU 37 HG3 0.04 -0.04 0.01 -0.04 2.34 2.31 2grjE1 VAL 38 H 0.03 0.56 -0.07 -0.55 8.24 8.21 2grjE1 VAL 38 HA 0.02 0.03 0.47 -0.75 4.13 3.90 2grjE1 VAL 38 HB 0.04 0.09 0.17 -0.04 2.12 2.38 2grjE1 VAL 38 HG13 0.03 0.01 -0.06 -0.04 0.97 0.92 2grjE1 VAL 38 HG23 0.02 0.03 0.03 -0.04 0.95 0.99 2grjE1 LEU 39 H 0.05 0.53 -0.19 -0.55 8.37 8.21 2grjE1 LEU 39 HA 0.02 0.02 0.38 -0.75 4.35 4.02 2grjE1 LEU 39 HB2 0.04 0.18 0.14 -0.04 1.64 1.95 2grjE1 LEU 39 HB3 0.01 -0.10 -0.06 -0.04 1.64 1.45 2grjE1 LEU 39 HG 0.05 0.19 -0.00 -0.04 1.64 1.84 2grjE1 LEU 39 HD13 0.00 -0.04 -0.06 -0.04 0.93 0.79 2grjE1 LEU 39 HD23 -0.00 -0.02 -0.04 -0.04 0.89 0.80 2grjE1 GLU 40 H 0.03 0.39 -0.24 -0.55 8.60 8.23 2grjE1 GLU 40 HA 0.01 -0.07 0.47 -0.75 4.29 3.94 2grjE1 GLU 40 HB2 0.02 0.25 0.18 -0.04 2.09 2.50 2grjE1 GLU 40 HB3 0.01 -0.02 0.08 -0.04 1.99 2.02 2grjE1 GLU 40 HG2 0.02 0.15 0.15 -0.04 2.34 2.61 2grjE1 GLU 40 HG3 0.01 -0.00 0.10 -0.04 2.34 2.41 2grjE1 GLU 41 H 0.02 0.34 -0.33 -0.55 8.60 8.08 2grjE1 GLU 41 HA 0.01 0.04 0.56 -0.75 4.29 4.14 2grjE1 GLU 41 HB2 0.01 0.19 0.16 -0.04 2.09 2.42 2grjE1 GLU 41 HB3 0.01 -0.05 0.08 -0.04 1.99 1.98 2grjE1 GLU 41 HG2 0.01 -0.05 0.06 -0.04 2.34 2.32 2grjE1 GLU 41 HG3 0.01 0.10 0.04 -0.04 2.34 2.46 2grjE1 VAL 42 H 0.01 0.45 -0.32 -0.55 8.24 7.84 2grjE1 VAL 42 HA 0.01 0.17 0.96 -0.75 4.13 4.52 2grjE1 VAL 42 HB 0.01 -0.15 0.17 -0.04 2.12 2.10 2grjE1 VAL 42 HG13 0.01 0.04 -0.12 -0.04 0.97 0.86 2grjE1 VAL 42 HG23 0.02 0.04 -0.02 -0.04 0.95 0.95 2grjE1 LYS 43 H 0.01 0.37 -0.27 -0.55 8.42 7.98 2grjE1 LYS 43 HA 0.02 0.04 0.32 -0.75 4.32 3.95 2grjE1 LYS 43 HB2 0.01 -0.01 0.08 -0.04 1.87 1.90 2grjE1 LYS 43 HB3 0.01 -0.05 -0.08 -0.04 1.79 1.63 2grjE1 LYS 43 HG2 0.01 -0.15 0.00 -0.04 1.46 1.28 2grjE1 LYS 43 HG3 0.01 0.19 0.17 -0.04 1.46 1.79 2grjE1 LYS 43 HD2 0.00 0.10 0.10 -0.04 1.69 1.85 2grjE1 LYS 43 HD3 0.00 -0.09 0.01 -0.04 1.68 1.56 2grjE1 LYS 43 HE2 0.00 -0.15 0.06 -0.04 2.99 2.86 2grjE1 LYS 43 HE3 0.00 0.05 0.16 -0.04 2.99 3.16 2grjE1 GLU 44 H 0.00 0.17 -0.23 -0.55 8.60 8.00 2grjE1 GLU 44 HA -0.00 0.05 0.29 -0.75 4.29 3.87 2grjE1 LYS 45 H -0.00 0.14 -0.19 -0.55 8.42 7.81 2grjE1 LYS 45 HA -0.03 0.04 0.41 -0.75 4.32 3.99 2grjE1 LYS 45 HB2 -0.01 0.11 0.12 -0.04 1.87 2.05 2grjE1 LYS 45 HB3 -0.03 0.03 0.01 -0.04 1.79 1.76 2grjE1 LYS 45 HG2 -0.02 0.04 0.03 -0.04 1.46 1.46 2grjE1 LYS 45 HG3 -0.02 -0.08 -0.00 -0.04 1.46 1.32 2grjE1 LYS 45 HD2 -0.01 -0.07 0.06 -0.04 1.69 1.63 2grjE1 LYS 45 HD3 -0.00 0.06 0.06 -0.04 1.68 1.75 2grjE1 LYS 45 HE2 -0.01 0.01 0.01 -0.04 2.99 2.96 2grjE1 LYS 45 HE3 -0.01 -0.03 0.02 -0.04 2.99 2.93 2grjE1 LEU 46 H 0.02 0.60 -0.13 -0.55 8.37 8.31 2grjE1 LEU 46 HA 0.08 0.03 0.43 -0.75 4.35 4.14 2grjE1 LEU 46 HB2 0.06 0.17 0.10 -0.04 1.64 1.92 2grjE1 LEU 46 HB3 0.15 -0.07 -0.09 -0.04 1.64 1.60 2grjE1 LEU 46 HG 0.06 0.09 -0.02 -0.04 1.64 1.73 2grjE1 LEU 46 HD13 0.03 -0.02 -0.09 -0.04 0.93 0.80 2grjE1 LEU 46 HD23 0.18 -0.02 -0.02 -0.04 0.89 1.00 2grjE1 VAL 47 H 0.02 0.53 -0.18 -0.55 8.24 8.06 2grjE1 VAL 47 HA 0.04 0.16 0.30 -0.75 4.13 3.87 2grjE1 VAL 47 HB 0.00 0.14 0.13 -0.04 2.12 2.35 2grjE1 VAL 47 HG13 0.00 -0.03 -0.25 -0.04 0.97 0.65 2grjE1 VAL 47 HG23 0.02 0.02 -0.05 -0.04 0.95 0.90 2grjE1 GLU 48 H -0.03 0.52 -0.12 -0.55 8.60 8.42 2grjE1 GLU 48 HA -0.05 -0.03 0.37 -0.75 4.29 3.83 2grjE1 GLU 48 HB2 -0.06 0.10 0.16 -0.04 2.09 2.25 2grjE1 GLU 48 HB3 -0.06 -0.03 0.03 -0.04 1.99 1.88 2grjE1 GLU 48 HG2 -0.03 -0.05 0.02 -0.04 2.34 2.24 2grjE1 GLU 48 HG3 -0.03 0.08 0.05 -0.04 2.34 2.40 2grjE1 LEU 49 H -0.18 0.39 -0.32 -0.55 8.37 7.72 2grjE1 LEU 49 HA -0.31 0.06 0.61 -0.75 4.35 3.96 2grjE1 LEU 49 HB2 -0.83 0.04 0.16 -0.04 1.64 0.97 2grjE1 LEU 49 HB3 -1.32 -0.08 -0.02 -0.04 1.64 0.17 2grjE1 LEU 49 HG -0.22 0.19 -0.00 -0.04 1.64 1.56 2grjE1 LEU 49 HD13 -0.24 -0.03 -0.11 -0.04 0.93 0.51 2grjE1 LEU 49 HD23 -0.20 -0.02 -0.04 -0.04 0.89 0.58 2grjE1 PHE 50 H -0.10 0.67 0.08 -0.55 8.34 8.44 2grjE1 PHE 50 HA -0.03 0.16 0.84 -0.75 4.62 4.84 2grjE1 PHE 50 HB2 -0.04 0.07 0.01 -0.04 3.15 3.15 2grjE1 PHE 50 HB3 -0.04 -0.09 0.11 -0.04 3.06 3.00 2grjE1 PHE 50 HD2 -0.05 0.03 -0.02 -0.04 7.28 7.21 2grjE1 PHE 50 HE2 -0.07 -0.04 -0.03 -0.04 7.38 7.20 2grjE1 PHE 50 HZ -0.09 -0.00 -0.04 -0.04 7.32 7.15 2grjE1 GLY 51 H 0.02 0.54 0.02 -0.55 8.43 8.46 2grjE1 GLY 51 HA2 0.01 0.07 0.37 -0.51 4.01 3.95 2grjE1 GLY 51 HA3 0.04 0.06 0.63 -0.51 4.01 4.23 2grjE1 GLY 52 H 0.01 0.16 0.16 -0.55 8.43 8.22 2grjE1 GLY 52 HA2 0.01 0.06 0.46 -0.51 4.01 4.04 2grjE1 GLY 52 HA3 0.01 0.06 0.34 -0.51 4.01 3.91 2grjE1 SER 53 H 0.02 0.11 -0.25 -0.55 8.46 7.79 2grjE1 SER 53 HA 0.00 0.06 0.36 -0.75 4.49 4.16 2grjE1 SER 53 HB2 -0.00 -0.01 0.02 -0.04 3.95 3.91 2grjE1 SER 53 HB3 0.01 -0.02 0.08 -0.04 3.93 3.95 2grjE1 VAL 54 H 0.02 0.25 -0.64 -0.55 8.24 7.32 2grjE1 VAL 54 HA -0.03 0.12 0.66 -0.75 4.13 4.13 2grjE1 VAL 54 HB -0.03 -0.11 0.03 -0.04 2.12 1.97 2grjE1 VAL 54 HG13 0.00 0.04 -0.19 -0.04 0.97 0.78 2grjE1 VAL 54 HG23 0.05 0.03 -0.27 -0.04 0.95 0.73 2grjE1 LEU 55 H 0.00 0.45 -0.06 -0.55 8.37 8.21 2grjE1 LEU 55 HA -0.01 0.12 0.86 -0.75 4.35 4.57 2grjE1 LEU 55 HB2 0.00 0.08 0.01 -0.04 1.64 1.69 2grjE1 LEU 55 HB3 -0.00 -0.14 -0.10 -0.04 1.64 1.36 2grjE1 LEU 55 HG 0.01 0.03 -0.10 -0.04 1.64 1.54 2grjE1 LEU 55 HD13 0.00 0.00 -0.13 -0.04 0.93 0.77 2grjE1 LEU 55 HD23 0.01 0.02 -0.31 -0.04 0.89 0.56 2grjE1 GLU 56 H -0.01 0.31 0.14 -0.55 8.60 8.49 2grjE1 GLU 56 HA -0.01 0.24 0.77 -0.75 4.29 4.54 2grjE1 ASP 57 H -0.01 0.11 0.03 -0.55 8.40 7.98 2grjE1 ASP 57 HA -0.00 0.17 0.26 -0.75 4.63 4.30 2grjE1 GLY 58 H -0.00 0.18 -0.08 -0.55 8.43 7.98 2grjE1 GLY 58 HA2 -0.00 0.04 0.28 -0.51 4.01 3.81 2grjE1 GLY 58 HA3 -0.00 0.15 0.52 -0.51 4.01 4.17 2grjE1 LYS 59 H -0.01 -0.12 -0.27 -0.55 8.42 7.47 2grjE1 VAL 60 H -0.01 0.17 0.10 -0.55 8.24 7.96 2grjE1 VAL 60 HA -0.01 0.19 0.60 -0.75 4.13 4.15 2grjE1 VAL 60 HB -0.02 -0.03 0.04 -0.04 2.12 2.07 2grjE1 VAL 60 HG13 -0.04 -0.01 -0.26 -0.04 0.97 0.61 2grjE1 VAL 60 HG23 0.00 0.03 -0.09 -0.04 0.95 0.85 2grjE1 ASN 61 H -0.03 0.94 0.31 -0.55 8.53 9.20 2grjE1 ASN 61 HA -0.04 0.10 0.81 -0.75 4.76 4.88 2grjE1 ASN 61 HB2 -0.03 0.05 -0.05 -0.04 2.88 2.81 2grjE1 ASN 61 HB3 -0.03 0.12 0.12 -0.04 2.79 2.95 2grjE1 ASN 61 HD21 -0.02 0.00 -0.01 -0.04 7.03 6.96 2grjE1 ASN 61 HD22 -0.02 0.11 -0.04 -0.04 7.74 7.75 2grjE1 ARG 62 H -0.08 0.27 0.10 -0.55 8.46 8.20 2grjE1 ARG 62 HA -0.09 0.09 0.25 -0.75 4.34 3.83 2grjE1 ARG 62 HB2 -0.13 0.01 0.09 -0.04 1.90 1.83 2grjE1 ARG 62 HB3 -0.11 0.01 0.02 -0.04 1.80 1.68 2grjE1 ARG 62 HG2 -0.11 0.02 -0.07 -0.04 1.67 1.46 2grjE1 ARG 62 HG3 -0.16 0.09 0.01 -0.04 1.67 1.57 2grjE1 ARG 62 HD2 -0.23 -0.01 -0.03 -0.04 3.22 2.90 2grjE1 ARG 62 HD3 -0.39 0.05 -0.01 -0.04 3.22 2.84 2grjE1 LYS 63 H -0.05 0.10 -0.17 -0.55 8.42 7.75 2grjE1 LYS 63 HA -0.02 0.08 0.40 -0.75 4.32 4.02 2grjE1 LYS 63 HB2 -0.02 -0.00 0.08 -0.04 1.87 1.89 2grjE1 LYS 63 HB3 -0.02 0.01 0.04 -0.04 1.79 1.78 2grjE1 LYS 64 H -0.04 0.11 -0.19 -0.55 8.42 7.75 2grjE1 LYS 64 HA -0.04 0.06 0.36 -0.75 4.32 3.94 2grjE1 LYS 64 HB2 -0.04 0.04 0.13 -0.04 1.87 1.96 2grjE1 LYS 64 HB3 -0.04 0.09 -0.07 -0.04 1.79 1.72 2grjE1 LYS 64 HG2 -0.02 -0.03 0.02 -0.04 1.46 1.38 2grjE1 LYS 64 HG3 -0.02 -0.12 0.02 -0.04 1.46 1.29 2grjE1 LYS 64 HD2 -0.02 0.12 0.08 -0.04 1.69 1.83 2grjE1 LYS 64 HD3 -0.02 0.02 0.08 -0.04 1.68 1.73 2grjE1 LYS 64 HE2 -0.01 -0.03 0.02 -0.04 2.99 2.93 2grjE1 LYS 64 HE3 -0.01 -0.08 -0.00 -0.04 2.99 2.85 2grjE1 LEU 65 H -0.09 0.39 -0.24 -0.55 8.37 7.88 2grjE1 LEU 65 HA -0.23 0.08 0.37 -0.75 4.35 3.82 2grjE1 LEU 65 HB2 -0.14 0.05 0.02 -0.04 1.64 1.53 2grjE1 LEU 65 HB3 -0.14 -0.01 0.09 -0.04 1.64 1.54 2grjE1 LEU 65 HG -0.29 -0.02 -0.19 -0.04 1.64 1.10 2grjE1 LEU 65 HD13 -0.53 -0.01 -0.00 -0.04 0.93 0.36 2grjE1 LEU 65 HD23 -0.11 -0.00 -0.08 -0.04 0.89 0.66 2grjE1 ALA 66 H -0.11 0.71 -0.02 -0.55 8.40 8.43 2grjE1 ALA 66 HA -0.31 -0.04 0.44 -0.75 4.34 3.67 2grjE1 ALA 66 HB3 0.12 0.03 0.10 -0.04 1.41 1.61 2grjE1 GLY 67 H -0.04 0.53 -0.26 -0.55 8.43 8.10 2grjE1 GLY 67 HA2 0.01 -0.03 0.30 -0.51 4.01 3.79 2grjE1 GLY 67 HA3 -0.02 0.05 0.26 -0.51 4.01 3.78 2grjE1 ILE 68 H -0.15 0.32 -0.46 -0.55 8.25 7.41 2grjE1 ILE 68 HA -0.07 0.06 0.51 -0.75 4.18 3.93 2grjE1 ILE 68 HB -0.32 0.12 0.21 -0.04 1.89 1.87 2grjE1 ILE 68 HG12 -0.04 -0.04 -0.00 -0.04 1.49 1.36 2grjE1 ILE 68 HG13 -0.09 0.12 0.01 -0.04 1.21 1.21 2grjE1 ILE 68 HG23 -0.13 -0.02 -0.12 -0.04 0.93 0.62 2grjE1 ILE 68 HD13 -0.03 -0.02 -0.02 -0.04 0.88 0.77 2grjE1 VAL 69 H -0.38 0.62 0.14 -0.55 8.24 8.08 2grjE1 VAL 69 HA -0.28 -0.01 0.16 -0.75 4.13 3.24 2grjE1 VAL 69 HB -0.49 -0.07 -0.03 -0.04 2.12 1.49 2grjE1 VAL 69 HG13 -0.61 0.05 -0.03 -0.04 0.97 0.33 2grjE1 VAL 69 HG23 -1.02 0.02 -0.06 -0.04 0.95 -0.15 2grjE1 PHE 70 H -0.25 0.65 -0.15 -0.55 8.34 8.03 2grjE1 PHE 70 HA -0.71 0.10 0.59 -0.75 4.62 3.84 2grjE1 PHE 70 HB2 -0.11 0.16 0.02 -0.04 3.15 3.17 2grjE1 PHE 70 HB3 -0.09 -0.02 0.10 -0.04 3.06 3.01 2grjE1 PHE 70 HD2 -0.55 0.04 -0.03 -0.04 7.28 6.70 2grjE1 PHE 70 HE2 -0.15 -0.01 -0.03 -0.04 7.38 7.15 2grjE1 PHE 70 HZ -0.07 -0.03 -0.04 -0.04 7.32 7.13 2grjE1 GLU 71 H -0.02 0.35 -0.57 -0.55 8.60 7.82 2grjE1 GLU 71 HA 0.17 0.14 0.83 -0.75 4.29 4.67 2grjE1 SER 72 H 0.05 0.41 -0.05 -0.55 8.46 8.32 2grjE1 SER 72 HA 0.18 0.11 0.76 -0.75 4.49 4.79 2grjE1 SER 72 HB2 0.08 0.05 0.11 -0.04 3.95 4.15 2grjE1 SER 72 HB3 0.06 0.12 -0.25 -0.04 3.93 3.82 2grjE1 ARG 73 H 0.22 0.22 0.15 -0.55 8.46 8.49 2grjE1 ARG 73 HA 0.35 0.13 0.51 -0.75 4.34 4.58 2grjE1 ARG 73 HB2 0.11 -0.03 0.16 -0.04 1.90 2.10 2grjE1 ARG 73 HB3 0.12 0.04 -0.04 -0.04 1.80 1.88 2grjE1 GLU 74 H 0.09 0.09 -0.07 -0.55 8.60 8.15 2grjE1 GLU 74 HA 0.05 0.11 0.45 -0.75 4.29 4.14 2grjE1 GLU 74 HB2 0.05 -0.03 0.11 -0.04 2.09 2.18 2grjE1 GLU 74 HB3 0.04 0.08 0.02 -0.04 1.99 2.08 2grjE1 ASN 75 H 0.06 0.09 -0.20 -0.55 8.53 7.93 2grjE1 ASN 75 HA 0.14 0.07 0.32 -0.75 4.76 4.54 2grjE1 ASN 75 HB2 -0.00 0.13 0.13 -0.04 2.88 3.09 2grjE1 ASN 75 HB3 0.09 -0.01 -0.06 -0.04 2.79 2.77 2grjE1 ASN 75 HD21 0.06 0.00 -0.01 -0.04 7.03 7.05 2grjE1 ASN 75 HD22 0.03 0.16 -0.01 -0.04 7.74 7.88 2grjE1 LEU 76 H -0.04 0.53 -0.06 -0.55 8.37 8.25 2grjE1 LEU 76 HA -0.20 -0.03 0.50 -0.75 4.35 3.86 2grjE1 LEU 76 HB2 -0.31 0.25 0.17 -0.04 1.64 1.70 2grjE1 LEU 76 HB3 -0.02 0.06 0.20 -0.04 1.64 1.84 2grjE1 LEU 76 HG -0.04 -0.01 -0.10 -0.04 1.64 1.45 2grjE1 LEU 76 HD13 -0.31 -0.04 0.03 -0.04 0.93 0.56 2grjE1 LEU 76 HD23 -0.13 0.00 -0.00 -0.04 0.89 0.71 2grjE1 LYS 77 H 0.03 0.60 -0.12 -0.55 8.42 8.37 2grjE1 LYS 77 HA -0.01 -0.00 0.39 -0.75 4.32 3.94 2grjE1 LYS 77 HB2 0.04 0.11 0.17 -0.04 1.87 2.15 2grjE1 LYS 77 HB3 0.02 0.02 0.06 -0.04 1.79 1.85 2grjE1 LYS 77 HG2 0.02 -0.05 0.11 -0.04 1.46 1.50 2grjE1 LYS 77 HG3 0.04 -0.01 0.04 -0.04 1.46 1.50 2grjE1 LYS 78 H 0.04 0.42 -0.21 -0.55 8.42 8.12 2grjE1 LYS 78 HA -0.01 0.02 0.43 -0.75 4.32 4.00 2grjE1 LYS 78 HB2 0.13 0.17 0.18 -0.04 1.87 2.30 2grjE1 LYS 78 HB3 -0.09 -0.03 -0.01 -0.04 1.79 1.62 2grjE1 LYS 78 HG2 -0.05 -0.03 0.03 -0.04 1.46 1.37 2grjE1 LYS 78 HG3 0.01 0.11 0.03 -0.04 1.46 1.57 2grjE1 LYS 78 HD2 -0.02 -0.01 -0.02 -0.04 1.69 1.60 2grjE1 LYS 78 HD3 -0.18 0.02 0.01 -0.04 1.68 1.49 2grjE1 LYS 78 HE2 -0.06 -0.00 -0.01 -0.04 2.99 2.88 2grjE1 LYS 78 HE3 -0.01 -0.04 -0.06 -0.04 2.99 2.83 2grjE1 LEU 79 H 0.10 0.46 -0.13 -0.55 8.37 8.25 2grjE1 LEU 79 HA 0.12 0.04 0.46 -0.75 4.35 4.21 2grjE1 LEU 79 HB2 0.02 -0.01 0.09 -0.04 1.64 1.70 2grjE1 LEU 79 HB3 -0.10 0.13 0.18 -0.04 1.64 1.81 2grjE1 LEU 79 HG -0.11 -0.00 -0.35 -0.04 1.64 1.13 2grjE1 LEU 79 HD13 0.01 -0.01 0.02 -0.04 0.93 0.90 2grjE1 LEU 79 HD23 -0.21 -0.02 -0.06 -0.04 0.89 0.56 2grjE1 GLU 80 H -0.11 0.62 -0.03 -0.55 8.60 8.53 2grjE1 GLU 80 HA -0.59 -0.05 0.50 -0.75 4.29 3.39 2grjE1 GLU 80 HB2 -0.12 0.10 0.19 -0.04 2.09 2.22 2grjE1 GLU 80 HB3 -0.29 0.00 0.01 -0.04 1.99 1.66 2grjE1 GLU 80 HG2 -0.43 -0.09 0.03 -0.04 2.34 1.81 2grjE1 GLU 80 HG3 -0.16 0.23 0.06 -0.04 2.34 2.43 2grjE1 LEU 81 H -0.06 0.64 -0.09 -0.55 8.37 8.32 2grjE1 LEU 81 HA -0.01 0.03 0.42 -0.75 4.35 4.04 2grjE1 LEU 81 HB2 -0.02 0.09 0.12 -0.04 1.64 1.79 2grjE1 LEU 81 HB3 -0.01 -0.04 0.05 -0.04 1.64 1.60 2grjE1 LEU 81 HG -0.01 0.22 0.06 -0.04 1.64 1.87 2grjE1 LEU 81 HD13 -0.00 -0.02 -0.00 -0.04 0.93 0.86 2grjE1 LEU 81 HD23 0.01 -0.03 -0.02 -0.04 0.89 0.82 2grjE1 LEU 82 H -0.04 0.26 -0.46 -0.55 8.37 7.59 2grjE1 LEU 82 HA -0.01 0.04 0.50 -0.75 4.35 4.12 2grjE1 LEU 82 HB2 -0.02 0.03 0.10 -0.04 1.64 1.71 2grjE1 LEU 82 HB3 0.00 0.12 0.19 -0.04 1.64 1.91 2grjE1 LEU 82 HG 0.01 -0.01 -0.20 -0.04 1.64 1.40 2grjE1 LEU 82 HD13 -0.01 -0.01 0.04 -0.04 0.93 0.91 2grjE1 LEU 82 HD23 0.01 -0.02 -0.08 -0.04 0.89 0.76 2grjE1 VAL 83 H -0.06 0.45 0.04 -0.55 8.24 8.13 2grjE1 VAL 83 HA 0.02 0.13 0.55 -0.75 4.13 4.07 2grjE1 VAL 83 HB 0.04 -0.07 -0.00 -0.04 2.12 2.05 2grjE1 VAL 83 HG13 0.01 0.01 -0.07 -0.04 0.97 0.88 2grjE1 VAL 83 HG23 -0.04 0.06 -0.06 -0.04 0.95 0.87 2grjE1 HIS 84 H -0.01 0.53 0.09 -0.55 8.41 8.47 2grjE1 HIS 84 HA 0.01 -0.03 0.36 -0.75 4.63 4.21 2grjE1 HIS 84 HB2 0.01 0.23 0.11 -0.04 3.26 3.57 2grjE1 HIS 84 HB3 0.01 0.01 -0.10 -0.04 3.20 3.08 2grjE1 HIS 84 HD2 0.01 -0.04 -0.09 -0.04 6.97 6.80 2grjE1 HIS 84 HE1 0.02 -0.05 -0.00 -0.04 7.75 7.68 2grjE1 PRO 85 HA 0.04 0.07 0.58 -0.51 4.44 4.62 2grjE1 PRO 85 HB2 0.03 0.01 -0.00 -0.04 2.28 2.28 2grjE1 PRO 85 HB3 0.03 -0.02 0.05 -0.04 2.02 2.03 2grjE1 PRO 85 HG2 0.03 0.13 0.05 -0.04 2.03 2.21 2grjE1 PRO 85 HG3 0.05 -0.01 0.03 -0.04 2.03 2.05 2grjE1 PRO 85 HD2 0.05 0.17 -0.35 -0.04 3.68 3.51 2grjE1 PRO 85 HD3 0.10 0.11 0.04 -0.04 3.65 3.85 2grjE1 LEU 86 H 0.04 0.23 -0.27 -0.55 8.37 7.82 2grjE1 LEU 86 HA 0.02 0.01 0.29 -0.75 4.35 3.92 2grjE1 LEU 86 HB2 0.03 0.17 0.14 -0.04 1.64 1.94 2grjE1 LEU 86 HB3 0.02 -0.07 0.12 -0.04 1.64 1.67 2grjE1 LEU 86 HG 0.01 -0.03 0.01 -0.04 1.64 1.59 2grjE1 LEU 86 HD13 0.01 0.01 0.05 -0.04 0.93 0.96 2grjE1 LEU 86 HD23 0.01 -0.02 0.02 -0.04 0.89 0.87 2grjE1 LYS 88 HA -0.02 -0.14 0.30 -0.75 4.32 3.70 2grjE1 LYS 88 HB2 -0.02 0.06 0.08 -0.04 1.87 1.95 2grjE1 LYS 88 HB3 0.00 0.10 0.09 -0.04 1.79 1.94 2grjE1 LYS 88 HG2 -0.01 -0.01 -0.20 -0.04 1.46 1.20 2grjE1 LYS 88 HG3 -0.02 -0.09 -0.02 -0.04 1.46 1.28 2grjE1 LYS 88 HD2 -0.02 -0.00 -0.15 -0.04 1.69 1.46 2grjE1 LYS 88 HD3 -0.00 0.01 -0.06 -0.04 1.68 1.58 2grjE1 LYS 88 HE2 -0.01 -0.04 -0.07 -0.04 2.99 2.84 2grjE1 LYS 88 HE3 -0.01 0.03 -0.10 -0.04 2.99 2.87 2grjE1 LYS 89 H 0.01 0.63 -0.60 -0.55 8.42 7.90 2grjE1 LYS 89 HA -0.00 0.00 0.40 -0.75 4.32 3.96 2grjE1 ARG 90 H 0.00 0.52 0.25 -0.55 8.46 8.68 2grjE1 ARG 90 HA -0.00 0.03 0.33 -0.75 4.34 3.94 2grjE1 ARG 90 HB2 0.00 0.15 0.11 -0.04 1.90 2.13 2grjE1 ARG 90 HB3 -0.00 -0.04 -0.03 -0.04 1.80 1.69 2grjE1 ARG 90 HG2 -0.00 -0.07 -0.07 -0.04 1.67 1.49 2grjE1 ARG 90 HG3 -0.00 -0.02 0.01 -0.04 1.67 1.62 2grjE1 VAL 91 H -0.01 0.18 -0.24 -0.55 8.24 7.63 2grjE1 VAL 91 HA -0.02 -0.02 0.41 -0.75 4.13 3.75 2grjE1 VAL 91 HB -0.02 0.19 0.14 -0.04 2.12 2.38 2grjE1 VAL 91 HG13 -0.03 -0.00 -0.16 -0.04 0.97 0.73 2grjE1 VAL 91 HG23 -0.03 -0.03 -0.03 -0.04 0.95 0.83 2grjE1 GLN 92 H -0.02 0.69 -0.04 -0.55 8.47 8.55 2grjE1 GLN 92 HA -0.03 0.02 0.39 -0.75 4.36 3.99 2grjE1 GLN 92 HB2 -0.01 0.13 0.18 -0.04 2.15 2.41 2grjE1 GLN 92 HB3 -0.01 -0.03 -0.06 -0.04 2.02 1.89 2grjE1 GLN 92 HG2 -0.01 -0.01 0.02 -0.04 2.40 2.37 2grjE1 GLN 92 HG3 -0.01 -0.02 0.04 -0.04 2.39 2.35 2grjE1 GLN 92 HE21 0.00 -0.04 -0.04 -0.04 6.97 6.85 2grjE1 GLN 92 HE22 0.00 0.01 -0.03 -0.04 7.69 7.63 2grjE1 GLU 93 H -0.01 0.50 -0.25 -0.55 8.60 8.30 2grjE1 GLU 93 HA -0.02 -0.00 0.40 -0.75 4.29 3.92 2grjE1 GLU 93 HB2 -0.01 0.01 0.10 -0.04 2.09 2.15 2grjE1 GLU 93 HB3 -0.01 0.14 0.18 -0.04 1.99 2.26 2grjE1 GLU 93 HG2 -0.02 0.00 -0.18 -0.04 2.34 2.11 2grjE1 GLU 93 HG3 -0.01 -0.04 0.00 -0.04 2.34 2.25 2grjE1 ILE 94 H -0.02 0.43 -0.16 -0.55 8.25 7.95 2grjE1 ILE 94 HA -0.05 -0.01 0.39 -0.75 4.18 3.76 2grjE1 ILE 94 HB -0.01 0.09 0.15 -0.04 1.89 2.08 2grjE1 ILE 94 HG12 0.01 -0.05 -0.01 -0.04 1.49 1.40 2grjE1 ILE 94 HG13 -0.01 0.08 0.05 -0.04 1.21 1.29 2grjE1 ILE 94 HG23 0.03 -0.02 -0.15 -0.04 0.93 0.75 2grjE1 ILE 94 HD13 0.02 -0.05 -0.09 -0.04 0.88 0.72 2grjE1 ILE 95 H -0.05 0.56 -0.05 -0.55 8.25 8.16 2grjE1 ILE 95 HA -0.15 -0.00 0.38 -0.75 4.18 3.65 2grjE1 ILE 95 HB -0.07 0.10 0.17 -0.04 1.89 2.04 2grjE1 ILE 95 HG12 -0.16 -0.02 -0.02 -0.04 1.49 1.24 2grjE1 ILE 95 HG13 -0.08 -0.02 -0.01 -0.04 1.21 1.06 2grjE1 ILE 95 HG23 -0.29 0.01 -0.13 -0.04 0.93 0.48 2grjE1 ILE 95 HD13 -0.08 -0.01 -0.08 -0.04 0.88 0.66 2grjE1 ASN 96 H -0.04 0.54 -0.18 -0.55 8.53 8.31 2grjE1 ASN 96 HA 0.09 0.05 0.31 -0.75 4.76 4.46 2grjE1 ASN 96 HB2 -0.02 0.09 0.11 -0.04 2.88 3.01 2grjE1 ASN 96 HB3 0.00 -0.09 0.04 -0.04 2.79 2.71 2grjE1 ASN 96 HD21 0.01 -0.08 -0.06 -0.04 7.03 6.87 2grjE1 ASN 96 HD22 0.01 -0.06 -0.03 -0.04 7.74 7.61 2grjE1 LYS 97 H -0.13 0.34 -0.41 -0.55 8.42 7.67 2grjE1 LYS 97 HA -0.52 0.07 0.62 -0.75 4.32 3.74 2grjE1 LYS 97 HB2 -0.13 0.05 0.09 -0.04 1.87 1.85 2grjE1 LYS 97 HB3 -0.14 -0.12 0.15 -0.04 1.79 1.64 2grjE1 LYS 97 HG2 -0.08 -0.01 -0.11 -0.04 1.46 1.22 2grjE1 LYS 97 HG3 -0.07 0.22 0.01 -0.04 1.46 1.57 2grjE1 THR 98 H -0.18 0.54 -0.30 -0.55 8.28 7.80 2grjE1 THR 98 HA -0.12 0.05 1.01 -0.75 4.39 4.57 2grjE1 THR 98 HB -0.10 0.03 -0.02 -0.04 4.32 4.19 2grjE1 THR 98 HG23 -0.20 0.01 -0.12 -0.04 1.22 0.88 2grjE1 SER 99 H 0.11 0.04 0.13 -0.55 8.46 8.20 2grjE1 SER 99 HA 0.25 0.30 0.61 -0.75 4.49 4.90 2grjE1 SER 99 HB2 0.12 -0.08 0.00 -0.04 3.95 3.95 2grjE1 SER 99 HB3 0.12 0.07 0.16 -0.04 3.93 4.23 2grjE1 GLY 100 H 0.21 0.47 0.38 -0.55 8.43 8.95 2grjE1 GLY 100 HA2 0.29 -0.01 0.35 -0.51 4.01 4.13 2grjE1 GLY 100 HA3 0.18 0.07 0.45 -0.51 4.01 4.20 2grjE1 LEU 101 H 0.08 0.18 0.15 -0.55 8.37 8.23 2grjE1 LEU 101 HA -0.14 0.11 0.56 -0.75 4.35 4.12 2grjE1 LEU 101 HB2 -1.12 0.02 0.02 -0.04 1.64 0.51 2grjE1 LEU 101 HB3 -0.28 0.07 0.01 -0.04 1.64 1.40 2grjE1 LEU 101 HG -0.28 -0.12 -0.43 -0.04 1.64 0.78 2grjE1 LEU 101 HD13 -0.47 0.00 -0.08 -0.04 0.93 0.34 2grjE1 LEU 101 HD23 -0.68 0.00 -0.16 -0.04 0.89 0.01 2grjE1 ILE 102 H -0.05 0.28 0.28 -0.55 8.25 8.21 2grjE1 ILE 102 HA 0.02 0.19 0.98 -0.75 4.18 4.62 2grjE1 ILE 102 HB -0.08 0.02 0.12 -0.04 1.89 1.91 2grjE1 ILE 102 HG12 0.02 -0.03 -0.22 -0.04 1.49 1.22 2grjE1 ILE 102 HG13 0.03 0.03 -0.58 -0.04 1.21 0.65 2grjE1 ILE 102 HG23 -0.01 -0.02 -0.17 -0.04 0.93 0.69 2grjE1 ILE 102 HD13 -0.14 0.03 -0.15 -0.04 0.88 0.58 2grjE1 VAL 103 H -0.04 0.77 0.29 -0.55 8.24 8.71 2grjE1 VAL 103 HA -0.07 0.36 1.02 -0.75 4.13 4.69 2grjE1 VAL 103 HB -0.08 -0.06 -0.02 -0.04 2.12 1.92 2grjE1 VAL 103 HG13 -0.07 -0.03 -0.26 -0.04 0.97 0.57 2grjE1 VAL 103 HG23 -0.11 0.01 -0.25 -0.04 0.95 0.56 2grjE1 ILE 104 H -0.05 0.67 0.28 -0.55 8.25 8.61 2grjE1 ILE 104 HA -0.04 0.17 1.00 -0.75 4.18 4.55 2grjE1 ILE 104 HB -0.04 -0.02 0.11 -0.04 1.89 1.90 2grjE1 ILE 104 HG12 -0.04 -0.01 -0.07 -0.04 1.49 1.33 2grjE1 ILE 104 HG13 -0.05 -0.01 -0.34 -0.04 1.21 0.77 2grjE1 ILE 104 HG23 -0.04 -0.02 -0.16 -0.04 0.93 0.66 2grjE1 ILE 104 HD13 -0.05 0.03 -0.16 -0.04 0.88 0.66 2grjE1 GLU 105 H -0.05 0.63 0.23 -0.55 8.60 8.86 2grjE1 GLU 105 HA -0.04 0.21 0.72 -0.75 4.29 4.43 2grjE1 GLU 105 HB2 -0.05 0.05 -0.04 -0.04 2.09 2.01 2grjE1 GLU 105 HB3 -0.05 -0.08 0.21 -0.04 1.99 2.02 2grjE1 GLU 105 HG2 -0.04 -0.12 -0.26 -0.04 2.34 1.89 2grjE1 GLU 105 HG3 -0.03 0.07 -0.10 -0.04 2.34 2.24 2grjE1 ALA 106 H -0.03 0.79 0.30 -0.55 8.40 8.92 2grjE1 ALA 106 HA -0.03 -0.09 0.60 -0.75 4.34 4.06 2grjE1 ALA 106 HB3 -0.04 0.04 -0.16 -0.04 1.41 1.20 2grjE1 ALA 107 H -0.01 0.11 0.13 -0.55 8.40 8.08 2grjE1 ALA 107 HA -0.00 0.19 0.63 -0.75 4.34 4.41 2grjE1 ALA 107 HB3 0.01 -0.01 0.10 -0.04 1.41 1.47 2grjE1 LEU 108 H -0.01 0.06 -0.28 -0.55 8.37 7.59 2grjE1 LEU 108 HA 0.00 0.16 0.54 -0.75 4.35 4.30 2grjE1 LEU 108 HB2 -0.06 0.05 0.04 -0.04 1.64 1.63 2grjE1 LEU 108 HB3 -0.02 0.04 0.10 -0.04 1.64 1.72 2grjE1 LEU 108 HG 0.05 -0.12 -0.05 -0.04 1.64 1.48 2grjE1 LEU 108 HD13 0.16 0.03 -0.02 -0.04 0.93 1.07 2grjE1 LEU 108 HD23 0.06 0.02 -0.23 -0.04 0.89 0.70 2grjE1 LEU 109 H -0.02 0.41 -0.58 -0.55 8.37 7.62 2grjE1 LEU 109 HA -0.05 0.04 0.25 -0.75 4.35 3.84 2grjE1 LEU 109 HB2 -0.03 0.19 0.04 -0.04 1.64 1.80 2grjE1 LEU 109 HB3 -0.02 -0.03 0.03 -0.04 1.64 1.58 2grjE1 LEU 109 HG -0.03 -0.10 -0.20 -0.04 1.64 1.28 2grjE1 LEU 109 HD13 -0.03 0.03 -0.13 -0.04 0.93 0.76 2grjE1 LEU 109 HD23 -0.02 0.01 -0.13 -0.04 0.89 0.71 2grjE1 LYS 110 H -0.01 0.08 -0.14 -0.55 8.42 7.79 2grjE1 LYS 110 HA -0.01 0.02 0.38 -0.75 4.32 3.95 2grjE1 LYS 110 HB2 -0.00 -0.02 0.06 -0.04 1.87 1.87 2grjE1 LYS 110 HB3 0.00 -0.02 0.07 -0.04 1.79 1.80 2grjE1 LYS 110 HG2 0.00 0.04 -0.24 -0.04 1.46 1.23 2grjE1 LYS 110 HG3 -0.00 -0.01 -0.01 -0.04 1.46 1.40 2grjE1 LYS 110 HD2 0.01 0.03 0.01 -0.04 1.69 1.70 2grjE1 LYS 110 HD3 0.01 0.01 -0.04 -0.04 1.68 1.61 2grjE1 LYS 110 HE2 0.00 0.00 -0.04 -0.04 2.99 2.92 2grjE1 LYS 110 HE3 0.00 -0.04 -0.04 -0.04 2.99 2.87 2grjE1 ARG 111 H -0.01 -0.07 -0.26 -0.55 8.46 7.57 2grjE1 ARG 111 HA 0.01 0.05 -0.02 -0.75 4.34 3.63 2grjE1 ARG 111 HB2 0.03 -0.07 0.03 -0.04 1.90 1.84 2grjE1 ARG 111 HB3 0.01 0.02 0.08 -0.04 1.80 1.87 2grjE1 ARG 111 HG2 0.09 0.07 0.07 -0.04 1.67 1.86 2grjE1 ARG 111 HG3 0.06 -0.01 0.02 -0.04 1.67 1.70 2grjE1 ARG 111 HD2 0.18 -0.02 0.01 -0.04 3.22 3.34 2grjE1 ARG 111 HD3 0.14 -0.00 0.00 -0.04 3.22 3.32 2grjE1 GLY 113 HA2 -0.01 -0.06 0.26 -0.51 4.01 3.69 2grjE1 GLY 113 HA3 -0.01 -0.03 0.33 -0.51 4.01 3.79 2grjE1 LEU 114 H -0.05 0.49 0.25 -0.55 8.37 8.52 2grjE1 LEU 114 HA -0.03 0.11 0.63 -0.75 4.35 4.30 2grjE1 LEU 114 HB2 -0.05 0.01 0.15 -0.04 1.64 1.71 2grjE1 LEU 114 HB3 -0.04 -0.06 0.01 -0.04 1.64 1.51 2grjE1 LEU 114 HG -0.08 0.12 0.01 -0.04 1.64 1.66 2grjE1 LEU 114 HD13 -0.06 -0.04 -0.08 -0.04 0.93 0.71 2grjE1 LEU 114 HD23 -0.04 0.02 -0.02 -0.04 0.89 0.80 2grjE1 ASP 115 H -0.02 0.35 -0.15 -0.55 8.40 8.03 2grjE1 ASP 115 HA -0.02 0.01 0.29 -0.75 4.63 4.16 2grjE1 ASP 115 HB2 -0.01 0.02 -0.06 -0.04 2.71 2.63 2grjE1 ASP 115 HB3 -0.01 -0.11 -0.11 -0.04 2.70 2.43 2grjE1 GLN 116 H -0.02 0.20 -0.52 -0.55 8.47 7.59 2grjE1 GLN 116 HA -0.01 0.07 0.42 -0.75 4.36 4.08 2grjE1 GLN 116 HB2 -0.01 0.19 0.02 -0.04 2.15 2.31 2grjE1 GLN 116 HB3 -0.01 -0.02 0.02 -0.04 2.02 1.98 2grjE1 GLN 116 HG2 -0.00 -0.03 0.01 -0.04 2.40 2.33 2grjE1 GLN 116 HG3 -0.01 -0.12 -0.04 -0.04 2.39 2.19 2grjE1 GLN 116 HE21 -0.00 0.01 0.04 -0.04 6.97 6.98 2grjE1 GLN 116 HE22 -0.00 -0.06 -0.00 -0.04 7.69 7.58 2grjE1 LEU 117 H -0.02 0.45 -0.34 -0.55 8.37 7.91 2grjE1 LEU 117 HA -0.01 0.11 0.66 -0.75 4.35 4.35 2grjE1 LEU 117 HB2 -0.03 0.01 -0.01 -0.04 1.64 1.57 2grjE1 LEU 117 HB3 -0.03 -0.04 0.10 -0.04 1.64 1.63 2grjE1 LEU 117 HG -0.02 0.05 0.11 -0.04 1.64 1.74 2grjE1 LEU 117 HD13 -0.03 -0.03 -0.02 -0.04 0.93 0.82 2grjE1 LEU 117 HD23 -0.01 -0.01 -0.11 -0.04 0.89 0.73 2grjE1 CYS 118 H -0.02 0.39 -0.46 -0.55 8.50 7.85 2grjE1 CYS 118 HA -0.03 0.13 0.62 -0.75 4.58 4.54 2grjE1 CYS 118 HB2 -0.02 0.14 0.06 -0.04 2.97 3.10 2grjE1 CYS 118 HB3 -0.02 0.12 -0.05 -0.04 2.97 2.98 2grjE1 ASP 119 H -0.04 0.57 0.40 -0.55 8.40 8.78 2grjE1 ASP 119 HA -0.16 0.05 0.72 -0.75 4.63 4.49 2grjE1 ASP 119 HB2 -0.05 0.16 0.23 -0.04 2.71 3.01 2grjE1 ASP 119 HB3 -0.32 -0.10 0.08 -0.04 2.70 2.32 2grjE1 HIS 120 H -0.00 0.43 0.31 -0.55 8.41 8.60 2grjE1 HIS 120 HA 0.00 0.11 0.58 -0.75 4.63 4.57 2grjE1 HIS 120 HB2 -0.01 -0.04 0.02 -0.04 3.26 3.19 2grjE1 HIS 120 HB3 -0.00 -0.05 0.09 -0.04 3.20 3.18 2grjE1 HIS 120 HD2 0.05 0.02 -0.11 -0.04 6.97 6.89 2grjE1 HIS 120 HE1 0.03 -0.05 0.02 -0.04 7.75 7.70 2grjE1 VAL 121 H 0.09 0.22 0.19 -0.55 8.24 8.19 2grjE1 VAL 121 HA 0.01 0.20 0.99 -0.75 4.13 4.59 2grjE1 VAL 121 HB 0.02 -0.08 -0.04 -0.04 2.12 1.98 2grjE1 VAL 121 HG13 -0.00 -0.01 -0.30 -0.04 0.97 0.62 2grjE1 VAL 121 HG23 -0.00 -0.00 -0.20 -0.04 0.95 0.71 2grjE1 ILE 122 H -0.01 0.87 0.38 -0.55 8.25 8.94 2grjE1 ILE 122 HA -0.01 0.25 0.96 -0.75 4.18 4.63 2grjE1 ILE 122 HB -0.03 -0.05 0.20 -0.04 1.89 1.96 2grjE1 ILE 122 HG12 -0.04 0.05 0.01 -0.04 1.49 1.47 2grjE1 ILE 122 HG13 -0.03 -0.02 -0.18 -0.04 1.21 0.94 2grjE1 ILE 122 HG23 -0.03 -0.01 -0.12 -0.04 0.93 0.72 2grjE1 ILE 122 HD13 -0.08 -0.01 -0.06 -0.04 0.88 0.69 2grjE1 THR 123 H -0.01 0.58 0.13 -0.55 8.28 8.43 2grjE1 THR 123 HA -0.01 0.15 0.90 -0.75 4.39 4.67 2grjE1 THR 123 HB -0.00 -0.04 0.03 -0.04 4.32 4.26 2grjE1 THR 123 HG23 -0.00 -0.02 -0.36 -0.04 1.22 0.80 2grjE1 VAL 124 H -0.01 0.68 0.26 -0.55 8.24 8.61 2grjE1 VAL 124 HA -0.01 0.25 0.85 -0.75 4.13 4.46 2grjE1 VAL 124 HB -0.01 -0.17 -0.10 -0.04 2.12 1.80 2grjE1 VAL 124 HG13 -0.01 0.02 -0.18 -0.04 0.97 0.76 2grjE1 VAL 124 HG23 -0.02 0.03 -0.17 -0.04 0.95 0.74 2grjE1 VAL 125 H -0.01 0.52 0.25 -0.55 8.24 8.44 2grjE1 VAL 125 HA -0.01 0.17 0.94 -0.75 4.13 4.48 2grjE1 VAL 125 HB -0.00 -0.02 0.03 -0.04 2.12 2.08 2grjE1 VAL 125 HG13 -0.00 0.04 -0.27 -0.04 0.97 0.69 2grjE1 VAL 125 HG23 -0.01 -0.01 -0.20 -0.04 0.95 0.70 2grjE1 ALA 126 H -0.01 0.34 0.16 -0.55 8.40 8.34 2grjE1 ALA 126 HA -0.01 -0.02 0.38 -0.75 4.34 3.94 2grjE1 ALA 126 HB3 -0.01 0.07 -0.02 -0.04 1.41 1.41 2grjE1 SER 127 H -0.01 0.13 0.13 -0.55 8.46 8.17 2grjE1 SER 127 HA -0.01 0.13 0.39 -0.75 4.49 4.25 2grjE1 SER 127 HB2 -0.01 0.02 0.15 -0.04 3.95 4.07 2grjE1 SER 127 HB3 -0.00 0.11 0.16 -0.04 3.93 4.15 2grjE1 ARG 128 H -0.01 0.19 0.20 -0.55 8.46 8.29 2grjE1 ARG 128 HA -0.01 0.14 0.42 -0.75 4.34 4.13 2grjE1 ARG 128 HB2 -0.01 0.07 0.16 -0.04 1.90 2.08 2grjE1 ARG 128 HB3 -0.01 -0.02 0.14 -0.04 1.80 1.86 2grjE1 ARG 128 HG2 -0.01 -0.02 -0.13 -0.04 1.67 1.46 2grjE1 ARG 128 HG3 -0.01 0.03 0.03 -0.04 1.67 1.68 2grjE1 ARG 128 HD2 -0.01 0.04 0.00 -0.04 3.22 3.21 2grjE1 ARG 128 HD3 -0.01 -0.01 0.00 -0.04 3.22 3.16 2grjE1 GLU 129 H -0.01 0.08 -0.10 -0.55 8.60 8.02 2grjE1 GLU 129 HA -0.01 0.11 0.38 -0.75 4.29 4.01 2grjE1 THR 130 H -0.01 0.01 -0.32 -0.55 8.28 7.41 2grjE1 THR 130 HA -0.01 0.07 0.41 -0.75 4.39 4.11 2grjE1 THR 130 HB -0.01 0.07 0.08 -0.04 4.32 4.42 2grjE1 THR 130 HG23 -0.01 0.05 -0.12 -0.04 1.22 1.10 2grjE1 ILE 131 H -0.01 0.46 -0.21 -0.55 8.25 7.94 2grjE1 ILE 131 HA -0.01 0.12 0.29 -0.75 4.18 3.83 2grjE1 ILE 131 HB -0.01 0.04 0.11 -0.04 1.89 1.99 2grjE1 ILE 131 HG12 -0.01 -0.03 -0.30 -0.04 1.49 1.11 2grjE1 ILE 131 HG13 -0.01 0.11 -0.20 -0.04 1.21 1.08 2grjE1 ILE 131 HG23 -0.01 -0.04 -0.15 -0.04 0.93 0.69 2grjE1 ILE 131 HD13 -0.01 -0.02 -0.13 -0.04 0.88 0.68 2grjE1 LEU 132 H -0.01 0.54 -0.14 -0.55 8.37 8.21 2grjE1 LEU 132 HA -0.01 0.05 0.41 -0.75 4.35 4.04 2grjE1 LEU 132 HB2 -0.01 0.06 0.12 -0.04 1.64 1.77 2grjE1 LEU 132 HB3 -0.01 -0.02 0.02 -0.04 1.64 1.59 2grjE1 LEU 132 HG -0.01 0.06 0.05 -0.04 1.64 1.70 2grjE1 LEU 132 HD13 -0.01 -0.02 -0.08 -0.04 0.93 0.78 2grjE1 LEU 132 HD23 -0.01 -0.01 -0.03 -0.04 0.89 0.79 2grjE1 LYS 133 H -0.01 0.44 -0.18 -0.55 8.42 8.12 2grjE1 LYS 133 HA -0.01 0.02 0.51 -0.75 4.32 4.09 2grjE1 LYS 133 HB2 -0.01 0.12 0.12 -0.04 1.87 2.07 2grjE1 LYS 133 HB3 -0.00 -0.05 0.03 -0.04 1.79 1.72 2grjE1 ARG 134 H -0.01 0.36 -0.41 -0.55 8.46 7.85 2grjE1 ARG 134 HA -0.01 0.10 0.63 -0.75 4.34 4.32 2grjE1 ARG 134 HB2 -0.01 0.14 0.17 -0.04 1.90 2.16 2grjE1 ARG 134 HB3 -0.01 -0.16 0.03 -0.04 1.80 1.63 2grjE1 ARG 134 HG2 -0.01 -0.09 -0.01 -0.04 1.67 1.52 2grjE1 ARG 134 HG3 -0.01 0.06 -0.03 -0.04 1.67 1.65 2grjE1 ARG 134 HD2 -0.01 0.08 -0.07 -0.04 3.22 3.19 2grjE1 ARG 134 HD3 -0.01 -0.09 -0.01 -0.04 3.22 3.07 2grjE1 ASN 135 H -0.01 0.47 0.02 -0.55 8.53 8.46 2grjE1 ASN 135 HA -0.01 0.12 0.89 -0.75 4.76 5.00 2grjE1 ASN 135 HB2 -0.01 0.04 -0.17 -0.04 2.88 2.70 2grjE1 ASN 135 HB3 -0.02 0.04 -0.00 -0.04 2.79 2.77 2grjE1 ASN 135 HD21 -0.02 0.00 -0.05 -0.04 7.03 6.93 2grjE1 ASN 135 HD22 -0.01 -0.03 -0.06 -0.04 7.74 7.60 2grjE1 ARG 136 H -0.01 0.15 0.16 -0.55 8.46 8.21 2grjE1 ARG 136 HA -0.01 0.23 0.46 -0.75 4.34 4.26 2grjE1 GLU 137 H -0.02 0.06 0.01 -0.55 8.60 8.10 2grjE1 GLU 137 HA -0.04 0.17 0.52 -0.75 4.29 4.19 2grjE1 GLU 137 HB2 -0.05 -0.02 -0.05 -0.04 2.09 1.93 2grjE1 GLU 137 HB3 -0.09 0.02 0.03 -0.04 1.99 1.91 2grjE1 GLU 137 HG2 -0.03 0.07 0.01 -0.04 2.34 2.36 2grjE1 GLU 137 HG3 -0.02 -0.05 0.04 -0.04 2.34 2.27 2grjE1 ALA 138 H -0.03 0.30 -0.67 -0.55 8.40 7.46 2grjE1 ALA 138 HA -0.05 -0.02 0.07 -0.75 4.34 3.58 2grjE1 ALA 138 HB3 -0.02 0.05 -0.10 -0.04 1.41 1.30 2grjE1 ASP 139 H -0.03 0.23 -0.24 -0.55 8.40 7.82 2grjE1 ASP 139 HA -0.02 0.03 0.34 -0.75 4.63 4.23 2grjE1 ASP 139 HB2 -0.01 0.06 0.11 -0.04 2.71 2.82 2grjE1 ASP 139 HB3 -0.01 0.03 0.03 -0.04 2.70 2.70 2grjE1 ARG 140 H -0.04 0.15 -0.32 -0.55 8.46 7.70 2grjE1 ARG 140 HA 0.02 0.08 0.34 -0.75 4.34 4.03 2grjE1 ARG 140 HB2 -0.01 -0.04 0.08 -0.04 1.90 1.89 2grjE1 ARG 140 HB3 -0.08 0.04 0.11 -0.04 1.80 1.82 2grjE1 ARG 140 HG2 0.02 0.01 -0.10 -0.04 1.67 1.55 2grjE1 ARG 140 HG3 0.08 0.04 0.06 -0.04 1.67 1.81 2grjE1 ARG 140 HD2 0.00 -0.08 -0.04 -0.04 3.22 3.06 2grjE1 ARG 140 HD3 0.11 0.07 -0.09 -0.04 3.22 3.26 2grjE1 ARG 141 H -0.11 0.38 -0.06 -0.55 8.46 8.12 2grjE1 ARG 141 HA -0.13 0.17 0.44 -0.75 4.34 4.07 2grjE1 ARG 141 HB2 -0.19 -0.02 -0.02 -0.04 1.90 1.63 2grjE1 ARG 141 HB3 -0.29 -0.04 0.00 -0.04 1.80 1.43 2grjE1 ARG 141 HG2 -1.39 0.06 -0.08 -0.04 1.67 0.21 2grjE1 ARG 141 HG3 -0.41 0.08 -0.00 -0.04 1.67 1.30 2grjE1 ARG 141 HD2 -0.24 -0.08 -0.06 -0.04 3.22 2.80 2grjE1 ARG 141 HD3 -0.64 0.01 -0.04 -0.04 3.22 2.51 2grjE1 LEU 142 H -0.03 0.67 -0.04 -0.55 8.37 8.42 2grjE1 LEU 142 HA 0.00 -0.03 0.52 -0.75 4.35 4.09 2grjE1 LEU 142 HB2 -0.02 0.21 0.08 -0.04 1.64 1.88 2grjE1 LEU 142 HB3 -0.02 -0.03 -0.03 -0.04 1.64 1.52 2grjE1 LEU 142 HG -0.02 -0.05 0.04 -0.04 1.64 1.57 2grjE1 LEU 142 HD13 -0.02 0.00 -0.09 -0.04 0.93 0.78 2grjE1 LEU 142 HD23 -0.01 -0.00 0.03 -0.04 0.89 0.87 2grjE1 LYS 143 H -0.02 0.34 -0.30 -0.55 8.42 7.89 2grjE1 LYS 143 HA -0.12 0.02 0.38 -0.75 4.32 3.85 2grjE1 LYS 143 HB2 -0.31 0.15 0.03 -0.04 1.87 1.70 2grjE1 LYS 143 HB3 -0.34 -0.05 0.08 -0.04 1.79 1.44 2grjE1 LYS 143 HG2 -0.08 -0.08 0.06 -0.04 1.46 1.33 2grjE1 LYS 143 HG3 -0.04 0.20 0.12 -0.04 1.46 1.70 2grjE1 LYS 143 HD2 -0.03 0.07 0.06 -0.04 1.69 1.75 2grjE1 LYS 143 HD3 -0.11 -0.05 0.04 -0.04 1.68 1.51 2grjE1 LYS 143 HE2 -0.04 -0.04 0.02 -0.04 2.99 2.90 2grjE1 LYS 143 HE3 -0.01 0.01 0.01 -0.04 2.99 2.95 2grjE1 PHE 144 H 0.17 0.35 -0.62 -0.55 8.34 7.69 2grjE1 PHE 144 HA 0.04 0.15 0.84 -0.75 4.62 4.90 2grjE1 PHE 144 HB2 0.08 0.10 0.09 -0.04 3.15 3.39 2grjE1 PHE 144 HB3 0.13 -0.05 0.19 -0.04 3.06 3.29 2grjE1 PHE 144 HD2 0.05 0.02 0.03 -0.04 7.28 7.33 2grjE1 PHE 144 HE2 0.08 0.03 -0.15 -0.04 7.38 7.30 2grjE1 PHE 144 HZ 0.09 -0.02 -0.42 -0.04 7.32 6.93 2grjE1 GLN 145 H 0.04 0.57 -0.26 -0.55 8.47 8.27 2grjE1 GLN 145 HA 0.08 0.14 0.82 -0.75 4.36 4.64 2grjE1 GLN 145 HB2 0.03 0.08 0.16 -0.04 2.15 2.38 2grjE1 GLN 145 HB3 0.03 -0.07 0.20 -0.04 2.02 2.14 2grjE1 GLN 145 HG2 0.08 0.05 -0.07 -0.04 2.40 2.42 2grjE1 GLN 145 HG3 0.08 0.27 -0.23 -0.04 2.39 2.46 2grjE1 GLN 145 HE21 0.01 -0.14 0.01 -0.04 6.97 6.80 2grjE1 GLN 145 HE22 0.04 0.10 -0.05 -0.04 7.69 7.73 2grjE1 GLU 146 H 0.01 0.22 -0.05 -0.55 8.60 8.23 2grjE1 GLU 146 HA -0.00 0.08 0.36 -0.75 4.29 3.97 2grjE1 GLU 146 HB2 -0.01 0.02 0.08 -0.04 2.09 2.14 2grjE1 GLU 146 HB3 -0.01 0.02 0.02 -0.04 1.99 1.98 2grjE1 GLU 146 HG2 -0.02 -0.02 0.05 -0.04 2.34 2.31 2grjE1 GLU 146 HG3 -0.03 0.00 0.05 -0.04 2.34 2.32 2grjE1 ASP 147 H 0.03 0.05 -0.47 -0.55 8.40 7.46 2grjE1 ASP 147 HA 0.01 0.16 0.52 -0.75 4.63 4.56 2grjE1 ASP 147 HB2 0.02 0.03 0.07 -0.04 2.71 2.80 2grjE1 ASP 147 HB3 0.03 -0.02 -0.02 -0.04 2.70 2.65 2grjE1 ILE 148 H 0.02 0.58 -0.36 -0.55 8.25 7.94 2grjE1 ILE 148 HA 0.01 0.06 0.74 -0.75 4.18 4.25 2grjE1 ILE 148 HB 0.01 0.04 0.24 -0.04 1.89 2.14 2grjE1 ILE 148 HG12 0.03 -0.02 -0.04 -0.04 1.49 1.42 2grjE1 ILE 148 HG13 0.04 -0.03 0.04 -0.04 1.21 1.22 2grjE1 ILE 148 HG23 0.01 -0.02 -0.07 -0.04 0.93 0.80 2grjE1 ILE 148 HD13 0.03 -0.01 -0.02 -0.04 0.88 0.84 2grjE1 VAL 149 H 0.01 0.27 0.05 -0.55 8.24 8.01 2grjE1 VAL 149 HA 0.00 0.13 0.65 -0.75 4.13 4.16 2grjE1 VAL 149 HB 0.00 0.02 0.04 -0.04 2.12 2.15 2grjE1 VAL 149 HG13 0.00 -0.02 -0.22 -0.04 0.97 0.70 2grjE1 VAL 149 HG23 0.00 0.03 -0.07 -0.04 0.95 0.87 2grjE1 PRO 150 HA -0.00 -0.02 0.38 -0.51 4.44 4.28 2grjE1 PRO 150 HB2 0.00 0.03 0.01 -0.04 2.28 2.28 2grjE1 PRO 150 HB3 -0.00 0.01 -0.03 -0.04 2.02 1.96 2grjE1 PRO 150 HG2 -0.00 0.02 0.04 -0.04 2.03 2.05 2grjE1 PRO 150 HG3 -0.00 0.00 0.01 -0.04 2.03 1.99 2grjE1 PRO 150 HD2 0.00 0.11 0.16 -0.04 3.68 3.91 2grjE1 PRO 150 HD3 -0.00 0.15 0.19 -0.04 3.65 3.95 2grjE1 GLN 151 H -0.00 0.20 0.08 -0.55 8.47 8.21 2grjE1 GLN 151 HA 0.00 0.11 0.54 -0.75 4.36 4.25 2grjE1 GLN 151 HB2 0.00 0.08 -0.03 -0.04 2.15 2.16 2grjE1 GLN 151 HB3 0.00 0.05 -0.17 -0.04 2.02 1.86 2grjE1 GLN 151 HG2 0.00 -0.05 -0.34 -0.04 2.40 1.98 2grjE1 GLN 151 HG3 0.00 0.01 -0.10 -0.04 2.39 2.27 2grjE1 GLN 151 HE21 -0.00 -0.03 -0.08 -0.04 6.97 6.82 2grjE1 GLN 151 HE22 0.00 0.05 -0.08 -0.04 7.69 7.62 2grjE1 GLY 152 H 0.01 0.14 0.08 -0.55 8.43 8.11 2grjE1 GLY 152 HA2 0.02 0.04 0.36 -0.51 4.01 3.92 2grjE1 GLY 152 HA3 0.02 0.19 0.53 -0.51 4.01 4.24 2grjE1 ILE 153 H 0.01 0.68 0.43 -0.55 8.25 8.81 2grjE1 ILE 153 HA -0.00 0.06 0.67 -0.75 4.18 4.16 2grjE1 ILE 153 HB -0.02 0.02 0.27 -0.04 1.89 2.12 2grjE1 ILE 153 HG12 -0.02 0.02 0.01 -0.04 1.49 1.46 2grjE1 ILE 153 HG13 0.00 -0.06 -0.12 -0.04 1.21 0.99 2grjE1 ILE 153 HG23 -0.02 -0.01 -0.15 -0.04 0.93 0.71 2grjE1 ILE 153 HD13 -0.04 0.03 0.03 -0.04 0.88 0.85 2grjE1 VAL 154 H -0.00 0.17 0.16 -0.55 8.24 8.01 2grjE1 VAL 154 HA -0.01 0.23 0.66 -0.75 4.13 4.26 2grjE1 VAL 154 HB -0.00 -0.01 0.12 -0.04 2.12 2.19 2grjE1 VAL 154 HG13 -0.00 -0.02 -0.19 -0.04 0.97 0.71 2grjE1 VAL 154 HG23 -0.00 0.02 -0.13 -0.04 0.95 0.80 2grjE1 VAL 155 H -0.01 0.64 0.26 -0.55 8.24 8.58 2grjE1 VAL 155 HA -0.01 0.15 0.83 -0.75 4.13 4.34 2grjE1 VAL 155 HB -0.02 -0.01 0.06 -0.04 2.12 2.12 2grjE1 VAL 155 HG13 -0.01 -0.02 -0.17 -0.04 0.97 0.72 2grjE1 VAL 155 HG23 -0.02 0.02 -0.19 -0.04 0.95 0.72 2grjE1 ALA 156 H -0.01 0.19 0.04 -0.55 8.40 8.07 2grjE1 ALA 156 HA -0.01 0.11 0.71 -0.75 4.34 4.39 2grjE1 ALA 156 HB3 -0.00 -0.01 0.04 -0.04 1.41 1.40 2grjE1 ASN 157 H -0.01 0.72 0.27 -0.55 8.53 8.97 2grjE1 ASN 157 HA -0.00 0.08 0.84 -0.75 4.76 4.92 2grjE1 ASN 157 HB2 -0.01 -0.02 -0.03 -0.04 2.88 2.79 2grjE1 ASN 157 HB3 -0.01 0.21 0.27 -0.04 2.79 3.22 2grjE1 ASN 157 HD21 -0.01 -0.14 0.01 -0.04 7.03 6.86 2grjE1 ASN 157 HD22 -0.01 0.69 0.28 -0.04 7.74 8.66 2grjE1 ASN 158 H -0.00 0.16 -0.16 -0.55 8.53 7.99 2grjE1 ASN 158 HA -0.00 0.24 0.93 -0.75 4.76 5.18 2grjE1 ASN 158 HB2 -0.00 0.01 0.02 -0.04 2.88 2.86 2grjE1 ASN 158 HB3 -0.00 0.03 0.16 -0.04 2.79 2.94 2grjE1 ASN 158 HD21 -0.00 -0.21 0.04 -0.04 7.03 6.82 2grjE1 ASN 158 HD22 -0.00 0.09 -0.05 -0.04 7.74 7.73 2grjE1 SER 159 H -0.00 0.06 -0.19 -0.55 8.46 7.79 2grjE1 SER 159 HA -0.00 0.23 0.71 -0.75 4.49 4.67 2grjE1 SER 159 HB2 -0.00 0.04 0.16 -0.04 3.95 4.11 2grjE1 SER 159 HB3 -0.00 0.05 -0.10 -0.04 3.93 3.83 2grjE1 THR 160 H 0.00 0.09 0.15 -0.55 8.28 7.97 2grjE1 THR 160 HA 0.00 0.26 0.49 -0.75 4.39 4.38 2grjE1 THR 160 HB 0.00 -0.05 0.15 -0.04 4.32 4.39 2grjE1 THR 160 HG23 0.00 0.05 0.03 -0.04 1.22 1.26 2grjE1 LEU 161 H 0.00 0.23 0.18 -0.55 8.37 8.23 2grjE1 LEU 161 HA 0.00 0.14 0.52 -0.75 4.35 4.25 2grjE1 LEU 161 HB2 0.00 0.07 0.14 -0.04 1.64 1.81 2grjE1 LEU 161 HB3 0.00 -0.03 0.11 -0.04 1.64 1.69 2grjE1 LEU 161 HG 0.01 0.00 -0.20 -0.04 1.64 1.40 2grjE1 LEU 161 HD13 0.00 0.01 0.01 -0.04 0.93 0.91 2grjE1 LEU 161 HD23 0.00 0.02 -0.02 -0.04 0.89 0.85 2grjE1 GLU 162 H 0.00 0.10 -0.06 -0.55 8.60 8.10 2grjE1 GLU 162 HA 0.01 0.14 0.50 -0.75 4.29 4.18 2grjE1 GLU 162 HB2 0.00 0.04 0.10 -0.04 2.09 2.19 2grjE1 GLU 162 HB3 0.00 -0.05 0.05 -0.04 1.99 1.95 2grjE1 GLU 162 HG2 0.01 0.00 -0.10 -0.04 2.34 2.21 2grjE1 GLU 162 HG3 0.01 0.05 0.03 -0.04 2.34 2.39 2grjE1 ASP 163 H 0.00 0.01 -0.32 -0.55 8.40 7.55 2grjE1 ASP 163 HA 0.01 0.11 0.47 -0.75 4.63 4.47 2grjE1 ASP 163 HB2 0.00 0.02 0.12 -0.04 2.71 2.81 2grjE1 ASP 163 HB3 0.00 0.07 0.00 -0.04 2.70 2.74 2grjE1 LEU 164 H 0.00 0.40 -0.17 -0.55 8.37 8.06 2grjE1 LEU 164 HA 0.00 0.08 0.46 -0.75 4.35 4.13 2grjE1 LEU 164 HB2 0.00 0.00 0.07 -0.04 1.64 1.68 2grjE1 LEU 164 HB3 0.00 0.09 0.15 -0.04 1.64 1.84 2grjE1 LEU 164 HG 0.00 -0.00 -0.21 -0.04 1.64 1.39 2grjE1 LEU 164 HD13 -0.01 -0.00 -0.05 -0.04 0.93 0.83 2grjE1 LEU 164 HD23 -0.00 -0.00 -0.07 -0.04 0.89 0.77 2grjE1 GLU 165 H 0.01 0.57 -0.12 -0.55 8.60 8.51 2grjE1 GLU 165 HA 0.04 0.02 0.40 -0.75 4.29 3.99 2grjE1 GLU 165 HB2 0.02 0.02 0.19 -0.04 2.09 2.28 2grjE1 GLU 165 HB3 0.03 0.02 -0.03 -0.04 1.99 1.98 2grjE1 GLU 165 HG2 0.04 0.02 0.02 -0.04 2.34 2.37 2grjE1 GLU 165 HG3 0.02 -0.03 0.01 -0.04 2.34 2.30 2grjE1 LYS 166 H 0.02 0.43 -0.22 -0.55 8.42 8.10 2grjE1 LYS 166 HA 0.03 0.05 0.44 -0.75 4.32 4.09 2grjE1 LYS 166 HB2 0.01 0.07 0.17 -0.04 1.87 2.07 2grjE1 LYS 166 HB3 0.02 -0.01 0.03 -0.04 1.79 1.78 2grjE1 LYS 167 H 0.01 0.43 -0.18 -0.55 8.42 8.14 2grjE1 LYS 167 HA 0.00 0.02 0.42 -0.75 4.32 4.02 2grjE1 LYS 167 HB2 -0.00 0.10 0.20 -0.04 1.87 2.12 2grjE1 LYS 167 HB3 -0.01 -0.04 0.01 -0.04 1.79 1.71 2grjE1 LYS 167 HG2 -0.00 -0.02 0.05 -0.04 1.46 1.45 2grjE1 LYS 167 HG3 0.00 0.05 0.07 -0.04 1.46 1.54 2grjE1 LYS 167 HD2 -0.00 0.01 -0.01 -0.04 1.69 1.65 2grjE1 LYS 167 HD3 -0.00 -0.07 0.05 -0.04 1.68 1.61 2grjE1 LYS 167 HE2 -0.00 -0.04 0.04 -0.04 2.99 2.95 2grjE1 LYS 167 HE3 0.00 -0.02 0.00 -0.04 2.99 2.94 2grjE1 VAL 168 H 0.01 0.54 -0.14 -0.55 8.24 8.10 2grjE1 VAL 168 HA -0.05 -0.00 0.39 -0.75 4.13 3.71 2grjE1 VAL 168 HB 0.02 0.07 0.14 -0.04 2.12 2.31 2grjE1 VAL 168 HG13 -0.03 -0.00 -0.17 -0.04 0.97 0.73 2grjE1 VAL 168 HG23 -0.02 -0.02 -0.01 -0.04 0.95 0.85 2grjE1 GLU 169 H 0.06 0.45 -0.22 -0.55 8.60 8.34 2grjE1 GLU 169 HA 0.15 0.04 0.42 -0.75 4.29 4.15 2grjE1 GLU 169 HB2 0.14 -0.00 0.11 -0.04 2.09 2.31 2grjE1 GLU 169 HB3 0.08 0.05 0.14 -0.04 1.99 2.22 2grjE1 GLU 169 HG2 0.14 0.06 -0.07 -0.04 2.34 2.42 2grjE1 GLU 169 HG3 0.25 -0.02 0.03 -0.04 2.34 2.56 2grjE1 GLU 170 H 0.02 0.42 -0.12 -0.55 8.60 8.37 2grjE1 GLU 170 HA 0.02 0.02 0.42 -0.75 4.29 4.00 2grjE1 GLU 170 HB2 0.00 0.05 0.11 -0.04 2.09 2.21 2grjE1 GLU 170 HB3 0.00 -0.06 0.02 -0.04 1.99 1.92 2grjE1 GLU 170 HG2 0.01 0.10 0.00 -0.04 2.34 2.42 2grjE1 GLU 170 HG3 0.01 -0.09 0.00 -0.04 2.34 2.22 2grjE1 VAL 171 H -0.03 0.45 -0.27 -0.55 8.24 7.84 2grjE1 VAL 171 HA -0.04 -0.00 0.32 -0.75 4.13 3.66 2grjE1 VAL 171 HB -0.08 0.15 0.13 -0.04 2.12 2.28 2grjE1 VAL 171 HG13 -0.09 -0.03 0.04 -0.04 0.97 0.85 2grjE1 VAL 171 HG23 -0.04 0.02 -0.03 -0.04 0.95 0.86 2grjE1 LYS 173 HA 0.09 -0.11 0.30 -0.75 4.32 3.85 2grjE1 LYS 173 HB2 0.04 0.13 0.09 -0.04 1.87 2.08 2grjE1 LYS 173 HB3 0.04 -0.07 -0.04 -0.04 1.79 1.67 2grjE1 LYS 173 HG2 0.07 -0.06 0.06 -0.04 1.46 1.50 2grjE1 LYS 173 HG3 0.09 0.09 0.05 -0.04 1.46 1.66 2grjE1 LEU 174 H -0.00 0.42 -1.35 -0.55 8.37 6.89 2grjE1 LEU 174 HA -0.00 0.01 0.53 -0.75 4.35 4.13 2grjE1 LEU 174 HB2 -0.04 0.19 0.21 -0.04 1.64 1.96 2grjE1 LEU 174 HB3 -0.06 -0.07 -0.05 -0.04 1.64 1.42 2grjE1 LEU 174 HG -0.01 0.04 0.00 -0.04 1.64 1.63 2grjE1 LEU 174 HD13 -0.03 -0.03 -0.01 -0.04 0.93 0.82 2grjE1 LEU 174 HD23 -0.01 -0.02 0.04 -0.04 0.89 0.86 2grjE1 VAL 175 H -0.01 0.36 0.14 -0.55 8.24 8.18 2grjE1 VAL 175 HA -0.08 0.20 0.69 -0.75 4.13 4.18 2grjE1 VAL 175 HB -0.48 -0.00 0.09 -0.04 2.12 1.69 2grjE1 VAL 175 HG13 -0.33 0.04 -0.02 -0.04 0.97 0.61 2grjE1 VAL 175 HG23 -0.03 0.01 -0.17 -0.04 0.95 0.72 2grjE1 TRP 176 H 0.13 0.23 -0.45 -0.55 7.97 7.33 2grjE1 TRP 176 HA 0.02 0.11 0.41 -0.75 4.62 4.41 2grjE1 TRP 176 HB2 -0.01 0.13 -0.59 -0.04 3.23 2.71 2grjE1 TRP 176 HB3 -0.04 0.02 -0.32 -0.04 3.23 2.84 2grjE1 TRP 176 HD1 0.12 0.01 -0.06 -0.04 7.22 7.25 2grjE1 TRP 176 HE1 0.15 0.02 -0.00 -0.04 10.20 10.32 2grjE1 TRP 176 HE3 0.05 0.11 -0.04 -0.04 7.59 7.67 2grjE1 TRP 176 HZ2 0.08 0.03 0.01 -0.04 7.44 7.51 2grjE1 TRP 176 HZ3 0.07 0.02 -0.10 -0.04 7.13 7.08 2grjE1 TRP 176 HH2 0.07 -0.07 -0.05 -0.04 7.19 7.10