============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. HIS 43 0.900 -4.457 9.509 4.467 -99.200 -91.000 PHE 45 1.000 -0.406 -0.036 3.171 -99.200 -91.000 HIS 46 0.900 -1.674 2.862 -4.104 -99.200 -91.000 HIS 48 0.900 3.960 3.054 -5.416 -99.200 -91.000 PHE 50 1.000 11.891 -0.897 -9.961 -99.200 -91.000 HIS 63 0.900 -0.170 1.971 -7.401 -99.200 -91.000 PHE 64 1.000 4.352 -7.468 -7.243 -99.200 -91.000 HIS 71 0.900 -5.181 2.213 -8.782 -99.200 -91.000 HIS 80 0.900 -1.929 -1.197 -11.768 -99.200 -91.000 HIS 120 0.900 0.287 6.630 -3.201 -99.200 -91.000 HIS 131 0.900 -6.426 13.663 -12.708 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1srdA1 ALA 1 HA 0.00 -0.05 0.28 -0.75 4.34 3.82 1srdA1 ALA 1 HB3 0.00 -0.02 0.09 -0.04 1.41 1.45 1srdA1 THR 2 H 0.00 0.19 0.21 -0.55 8.28 8.13 1srdA1 THR 2 HA 0.00 0.22 0.97 -0.75 4.39 4.83 1srdA1 THR 2 HB 0.00 -0.01 -0.22 -0.04 4.32 4.06 1srdA1 THR 2 HG23 0.00 -0.01 -0.00 -0.04 1.22 1.17 1srdA1 LYS 3 H 0.00 0.51 0.36 -0.55 8.42 8.75 1srdA1 LYS 3 HA 0.00 0.15 0.87 -0.75 4.32 4.59 1srdA1 LYS 3 HB2 0.00 0.04 -0.09 -0.04 1.87 1.78 1srdA1 LYS 3 HB3 0.00 0.03 -0.01 -0.04 1.79 1.77 1srdA1 LYS 3 HG2 0.00 -0.08 -0.14 -0.04 1.46 1.20 1srdA1 LYS 3 HG3 0.00 0.05 -0.45 -0.04 1.46 1.03 1srdA1 LYS 3 HD2 -0.00 0.02 -0.04 -0.04 1.69 1.62 1srdA1 LYS 3 HD3 0.00 0.01 0.06 -0.04 1.68 1.70 1srdA1 LYS 3 HE2 -0.00 0.29 0.03 -0.04 2.99 3.27 1srdA1 LYS 3 HE3 -0.00 -0.08 0.02 -0.04 2.99 2.89 1srdA1 LYS 4 H 0.00 0.37 0.32 -0.55 8.42 8.55 1srdA1 LYS 4 HA 0.00 0.37 1.38 -0.75 4.32 5.32 1srdA1 LYS 4 HB2 0.00 -0.00 -0.12 -0.04 1.87 1.71 1srdA1 LYS 4 HB3 0.01 0.00 0.13 -0.04 1.79 1.89 1srdA1 LYS 4 HG2 0.00 -0.00 -0.14 -0.04 1.46 1.28 1srdA1 LYS 4 HG3 0.00 -0.02 -0.21 -0.04 1.46 1.20 1srdA1 LYS 4 HD2 0.00 -0.10 -0.25 -0.04 1.69 1.30 1srdA1 LYS 4 HD3 0.00 0.02 -0.12 -0.04 1.68 1.54 1srdA1 LYS 4 HE2 0.00 0.03 -0.09 -0.04 2.99 2.89 1srdA1 LYS 4 HE3 0.00 0.04 -0.08 -0.04 2.99 2.91 1srdA1 ALA 5 H 0.01 0.42 0.45 -0.55 8.40 8.73 1srdA1 ALA 5 HA 0.00 0.14 0.87 -0.75 4.34 4.60 1srdA1 ALA 5 HB3 -0.00 -0.01 -0.11 -0.04 1.41 1.24 1srdA1 VAL 6 H 0.00 0.64 0.36 -0.55 8.24 8.69 1srdA1 VAL 6 HA 0.02 0.37 0.94 -0.75 4.13 4.70 1srdA1 VAL 6 HB 0.01 -0.00 -0.30 -0.04 2.12 1.78 1srdA1 VAL 6 HG13 0.00 0.00 -0.09 -0.04 0.97 0.85 1srdA1 VAL 6 HG23 0.01 -0.01 -0.06 -0.04 0.95 0.84 1srdA1 ALA 7 H 0.03 0.58 0.28 -0.55 8.40 8.75 1srdA1 ALA 7 HA 0.01 0.29 0.83 -0.75 4.34 4.72 1srdA1 ALA 7 HB3 0.03 -0.02 -0.12 -0.04 1.41 1.26 1srdA1 VAL 8 H 0.01 0.22 0.03 -0.55 8.24 7.95 1srdA1 VAL 8 HA 0.01 0.19 0.89 -0.75 4.13 4.47 1srdA1 VAL 8 HB 0.01 -0.01 0.19 -0.04 2.12 2.26 1srdA1 VAL 8 HG13 0.00 0.02 0.09 -0.04 0.97 1.04 1srdA1 VAL 8 HG23 0.01 -0.01 -0.02 -0.04 0.95 0.89 1srdA1 LEU 9 H 0.02 0.26 -0.16 -0.55 8.37 7.94 1srdA1 LEU 9 HA 0.01 0.16 0.37 -0.75 4.35 4.14 1srdA1 LEU 9 HB2 0.03 0.11 0.02 -0.04 1.64 1.77 1srdA1 LEU 9 HB3 0.03 -0.07 -0.24 -0.04 1.64 1.31 1srdA1 LEU 9 HG 0.08 0.00 -0.23 -0.04 1.64 1.45 1srdA1 LEU 9 HD13 0.04 -0.04 -0.41 -0.04 0.93 0.49 1srdA1 LEU 9 HD23 0.08 -0.01 -0.23 -0.04 0.89 0.70 1srdA1 LYS 10 H 0.00 0.44 0.30 -0.55 8.42 8.61 1srdA1 LYS 10 HA -0.00 0.21 0.49 -0.75 4.32 4.27 1srdA1 LYS 10 HB2 -0.00 -0.04 0.03 -0.04 1.87 1.82 1srdA1 LYS 10 HB3 -0.00 -0.02 0.21 -0.04 1.79 1.94 1srdA1 LYS 10 HG2 0.00 0.13 -0.05 -0.04 1.46 1.49 1srdA1 LYS 10 HG3 0.00 0.02 -0.44 -0.04 1.46 1.01 1srdA1 LYS 10 HD2 -0.00 -0.03 -0.00 -0.04 1.69 1.62 1srdA1 LYS 10 HD3 -0.00 -0.03 0.02 -0.04 1.68 1.63 1srdA1 LYS 10 HE2 0.00 -0.05 -0.01 -0.04 2.99 2.89 1srdA1 LYS 10 HE3 0.00 0.04 -0.08 -0.04 2.99 2.91 1srdA1 GLY 11 H -0.00 0.27 0.23 -0.55 8.43 8.38 1srdA1 GLY 11 HA2 -0.01 0.09 0.86 -0.51 4.01 4.44 1srdA1 GLY 11 HA3 -0.01 0.25 0.43 -0.51 4.01 4.18 1srdA1 THR 12 H -0.01 0.21 0.05 -0.55 8.28 7.98 1srdA1 THR 12 HA -0.00 0.15 0.65 -0.75 4.39 4.43 1srdA1 THR 12 HB -0.01 -0.08 0.02 -0.04 4.32 4.21 1srdA1 THR 12 HG23 -0.01 -0.00 0.10 -0.04 1.22 1.27 1srdA1 SER 13 H -0.00 0.28 -0.54 -0.55 8.46 7.65 1srdA1 SER 13 HA -0.00 0.14 0.72 -0.75 4.49 4.60 1srdA1 SER 13 HB2 -0.00 -0.04 -0.09 -0.04 3.95 3.78 1srdA1 SER 13 HB3 -0.00 0.01 -0.03 -0.04 3.93 3.86 1srdA1 ASN 14 H -0.00 0.18 0.10 -0.55 8.53 8.26 1srdA1 ASN 14 HA -0.01 0.18 0.67 -0.75 4.76 4.85 1srdA1 ASN 14 HB2 -0.00 0.01 0.10 -0.04 2.88 2.95 1srdA1 ASN 14 HB3 -0.01 0.01 0.18 -0.04 2.79 2.94 1srdA1 ASN 14 HD21 -0.00 0.00 -0.03 -0.04 7.03 6.95 1srdA1 ASN 14 HD22 -0.00 0.00 -0.00 -0.04 7.74 7.70 1srdA1 VAL 15 H -0.01 0.05 -0.22 -0.55 8.24 7.51 1srdA1 VAL 15 HA -0.02 0.22 0.82 -0.75 4.13 4.39 1srdA1 VAL 15 HB -0.01 0.09 -0.01 -0.04 2.12 2.15 1srdA1 VAL 15 HG13 -0.03 0.01 -0.25 -0.04 0.97 0.66 1srdA1 VAL 15 HG23 -0.03 -0.04 -0.29 -0.04 0.95 0.54 1srdA1 GLU 16 H -0.02 0.30 0.09 -0.55 8.60 8.42 1srdA1 GLU 16 HA -0.00 0.19 0.67 -0.75 4.29 4.39 1srdA1 GLU 16 HB2 -0.01 0.03 0.08 -0.04 2.09 2.15 1srdA1 GLU 16 HB3 -0.01 -0.27 0.26 -0.04 1.99 1.94 1srdA1 GLU 16 HG2 -0.00 0.07 0.08 -0.04 2.34 2.45 1srdA1 GLU 16 HG3 -0.00 0.02 0.03 -0.04 2.34 2.35 1srdA1 GLY 17 H -0.01 0.03 0.19 -0.55 8.43 8.09 1srdA1 GLY 17 HA2 -0.01 0.11 0.65 -0.51 4.01 4.25 1srdA1 GLY 17 HA3 0.01 0.05 0.62 -0.51 4.01 4.18 1srdA1 VAL 18 H 0.00 0.56 0.33 -0.55 8.24 8.58 1srdA1 VAL 18 HA 0.02 0.26 0.82 -0.75 4.13 4.47 1srdA1 VAL 18 HB 0.00 0.02 -0.33 -0.04 2.12 1.77 1srdA1 VAL 18 HG13 0.00 -0.02 -0.07 -0.04 0.97 0.85 1srdA1 VAL 18 HG23 0.01 -0.02 0.05 -0.04 0.95 0.95 1srdA1 VAL 19 H 0.04 0.46 0.33 -0.55 8.24 8.53 1srdA1 VAL 19 HA 0.03 0.36 1.00 -0.75 4.13 4.76 1srdA1 VAL 19 HB 0.10 -0.08 0.03 -0.04 2.12 2.13 1srdA1 VAL 19 HG13 0.16 -0.03 -0.05 -0.04 0.97 1.01 1srdA1 VAL 19 HG23 0.19 -0.00 -0.20 -0.04 0.95 0.90 1srdA1 THR 20 H 0.03 0.49 0.40 -0.55 8.28 8.65 1srdA1 THR 20 HA 0.02 0.31 1.06 -0.75 4.39 5.02 1srdA1 THR 20 HB 0.01 0.07 0.16 -0.04 4.32 4.51 1srdA1 THR 20 HG23 0.01 -0.02 -0.13 -0.04 1.22 1.04 1srdA1 LEU 21 H 0.02 0.50 0.30 -0.55 8.37 8.64 1srdA1 LEU 21 HA 0.03 0.38 0.99 -0.75 4.35 4.99 1srdA1 LEU 21 HB2 0.01 -0.06 0.01 -0.04 1.64 1.55 1srdA1 LEU 21 HB3 0.01 0.10 -0.09 -0.04 1.64 1.62 1srdA1 LEU 21 HG 0.04 -0.01 -0.57 -0.04 1.64 1.07 1srdA1 LEU 21 HD13 0.01 0.00 -0.35 -0.04 0.93 0.55 1srdA1 LEU 21 HD23 0.02 0.02 -0.17 -0.04 0.89 0.71 1srdA1 THR 22 H 0.01 0.61 0.37 -0.55 8.28 8.73 1srdA1 THR 22 HA 0.01 0.33 1.07 -0.75 4.39 5.03 1srdA1 THR 22 HB 0.01 -0.05 -0.05 -0.04 4.32 4.19 1srdA1 THR 22 HG23 0.01 -0.01 -0.09 -0.04 1.22 1.09 1srdA1 GLN 23 H 0.01 0.54 0.33 -0.55 8.47 8.80 1srdA1 GLN 23 HA 0.01 0.20 0.82 -0.75 4.36 4.64 1srdA1 GLN 23 HB2 0.01 0.04 -0.29 -0.04 2.15 1.87 1srdA1 GLN 23 HB3 0.01 -0.04 -0.08 -0.04 2.02 1.86 1srdA1 GLN 23 HG2 0.01 -0.01 -0.42 -0.04 2.40 1.94 1srdA1 GLN 23 HG3 0.01 0.24 -0.27 -0.04 2.39 2.32 1srdA1 GLN 23 HE21 0.01 -0.17 -0.11 -0.04 6.97 6.66 1srdA1 GLN 23 HE22 0.01 0.14 -0.36 -0.04 7.69 7.44 1srdA1 GLU 24 H 0.01 0.24 0.18 -0.55 8.60 8.48 1srdA1 GLU 24 HA 0.01 0.30 1.23 -0.75 4.29 5.07 1srdA1 GLU 24 HB2 0.01 -0.05 -0.05 -0.04 2.09 1.95 1srdA1 GLU 24 HB3 0.00 0.10 0.10 -0.04 1.99 2.15 1srdA1 GLU 24 HG2 0.00 -0.03 -0.16 -0.04 2.34 2.12 1srdA1 GLU 24 HG3 0.01 -0.01 -0.00 -0.04 2.34 2.29 1srdA1 ASP 25 H 0.00 0.69 0.28 -0.55 8.40 8.82 1srdA1 ASP 25 HA 0.01 0.08 0.38 -0.75 4.63 4.34 1srdA1 ASP 25 HB2 0.01 -0.16 0.22 -0.04 2.71 2.74 1srdA1 ASP 25 HB3 0.00 0.02 0.10 -0.04 2.70 2.78 1srdA1 ASP 26 H 0.01 0.09 0.34 -0.55 8.40 8.29 1srdA1 ASP 26 HA 0.01 0.08 0.25 -0.75 4.63 4.22 1srdA1 ASP 26 HB2 0.01 0.01 0.17 -0.04 2.71 2.86 1srdA1 ASP 26 HB3 0.01 0.27 -0.08 -0.04 2.70 2.86 1srdA1 GLY 27 H 0.01 0.45 0.21 -0.55 8.43 8.55 1srdA1 GLY 27 HA2 0.01 0.11 0.68 -0.51 4.01 4.30 1srdA1 GLY 27 HA3 0.01 -0.00 0.43 -0.51 4.01 3.93 1srdA1 PRO 28 HA 0.02 0.11 0.51 -0.51 4.44 4.57 1srdA1 PRO 28 HB2 0.01 0.03 -0.18 -0.04 2.28 2.10 1srdA1 PRO 28 HB3 0.01 -0.01 -0.08 -0.04 2.02 1.91 1srdA1 PRO 28 HG2 0.01 0.01 0.01 -0.04 2.03 2.02 1srdA1 PRO 28 HG3 0.01 0.03 0.03 -0.04 2.03 2.05 1srdA1 PRO 28 HD2 0.01 0.07 0.21 -0.04 3.68 3.93 1srdA1 PRO 28 HD3 0.01 0.12 0.22 -0.04 3.65 3.96 1srdA1 THR 29 H 0.02 0.88 0.37 -0.55 8.28 9.00 1srdA1 THR 29 HA 0.02 0.27 1.22 -0.75 4.39 5.14 1srdA1 THR 29 HB 0.02 0.04 -0.14 -0.04 4.32 4.19 1srdA1 THR 29 HG23 0.02 0.07 -0.32 -0.04 1.22 0.95 1srdA1 THR 30 H 0.02 0.53 0.39 -0.55 8.28 8.67 1srdA1 THR 30 HA 0.02 0.27 0.78 -0.75 4.39 4.71 1srdA1 THR 30 HB 0.01 -0.05 0.16 -0.04 4.32 4.39 1srdA1 THR 30 HG23 0.01 -0.01 -0.12 -0.04 1.22 1.06 1srdA1 VAL 31 H 0.03 0.65 0.38 -0.55 8.24 8.75 1srdA1 VAL 31 HA 0.05 0.39 0.96 -0.75 4.13 4.77 1srdA1 VAL 31 HB 0.10 0.09 0.08 -0.04 2.12 2.35 1srdA1 VAL 31 HG13 0.08 0.04 -0.15 -0.04 0.97 0.90 1srdA1 VAL 31 HG23 0.17 -0.07 -0.07 -0.04 0.95 0.95 1srdA1 ASN 32 H 0.02 0.56 0.28 -0.55 8.53 8.84 1srdA1 ASN 32 HA -0.02 0.24 1.00 -0.75 4.76 5.23 1srdA1 ASN 32 HB2 -0.00 -0.05 0.17 -0.04 2.88 2.95 1srdA1 ASN 32 HB3 -0.01 0.07 0.12 -0.04 2.79 2.93 1srdA1 ASN 32 HD21 -0.00 -0.02 -0.04 -0.04 7.03 6.93 1srdA1 ASN 32 HD22 -0.01 0.06 0.06 -0.04 7.74 7.81 1srdA1 VAL 33 H -0.08 0.33 0.17 -0.55 8.24 8.12 1srdA1 VAL 33 HA -0.06 0.18 0.83 -0.75 4.13 4.34 1srdA1 VAL 33 HB -0.31 0.04 -0.02 -0.04 2.12 1.79 1srdA1 VAL 33 HG13 -0.31 0.02 -0.23 -0.04 0.97 0.41 1srdA1 VAL 33 HG23 -0.37 -0.02 -0.20 -0.04 0.95 0.31 1srdA1 ARG 34 H -0.05 0.38 0.25 -0.55 8.46 8.49 1srdA1 ARG 34 HA -0.07 0.37 0.81 -0.75 4.34 4.70 1srdA1 ARG 34 HB2 -0.04 0.02 0.10 -0.04 1.90 1.95 1srdA1 ARG 34 HB3 -0.03 0.01 0.14 -0.04 1.80 1.88 1srdA1 ARG 34 HG2 -0.03 -0.02 -0.33 -0.04 1.67 1.25 1srdA1 ARG 34 HG3 -0.04 0.04 0.03 -0.04 1.67 1.66 1srdA1 ARG 34 HD2 -0.02 -0.01 -0.02 -0.04 3.22 3.13 1srdA1 ARG 34 HD3 -0.02 -0.03 -0.07 -0.04 3.22 3.06 1srdA1 ILE 35 H -0.07 0.65 0.34 -0.55 8.25 8.63 1srdA1 ILE 35 HA -0.03 0.04 0.74 -0.75 4.18 4.17 1srdA1 ILE 35 HB -0.09 -0.02 -0.02 -0.04 1.89 1.72 1srdA1 ILE 35 HG12 -0.02 0.07 -0.17 -0.04 1.49 1.33 1srdA1 ILE 35 HG13 -0.02 0.03 -0.14 -0.04 1.21 1.04 1srdA1 ILE 35 HG23 -0.08 0.01 -0.22 -0.04 0.93 0.59 1srdA1 ILE 35 HD13 -0.08 -0.04 -0.27 -0.04 0.88 0.45 1srdA1 SER 36 H -0.04 0.29 0.26 -0.55 8.46 8.43 1srdA1 SER 36 HA -0.04 0.31 0.71 -0.75 4.49 4.72 1srdA1 SER 36 HB2 -0.02 0.08 0.19 -0.04 3.95 4.16 1srdA1 SER 36 HB3 -0.02 0.06 0.13 -0.04 3.93 4.06 1srdA1 GLY 37 H -0.03 0.51 0.32 -0.55 8.43 8.69 1srdA1 GLY 37 HA2 -0.02 0.03 0.41 -0.51 4.01 3.92 1srdA1 GLY 37 HA3 -0.02 0.38 0.64 -0.51 4.01 4.50 1srdA1 LEU 38 H -0.06 -0.01 -0.44 -0.55 8.37 7.31 1srdA1 LEU 38 HA -0.06 0.10 0.49 -0.75 4.35 4.13 1srdA1 LEU 38 HB2 -0.15 -0.08 -0.24 -0.04 1.64 1.13 1srdA1 LEU 38 HB3 -0.17 -0.02 -0.34 -0.04 1.64 1.07 1srdA1 LEU 38 HG -1.09 0.12 -0.11 -0.04 1.64 0.52 1srdA1 LEU 38 HD13 -0.22 0.01 -0.16 -0.04 0.93 0.52 1srdA1 LEU 38 HD23 -0.33 -0.03 -0.26 -0.04 0.89 0.23 1srdA1 ALA 39 H 0.08 0.19 0.04 -0.55 8.40 8.16 1srdA1 ALA 39 HA 0.05 0.14 0.63 -0.75 4.34 4.40 1srdA1 ALA 39 HB3 0.11 0.02 0.04 -0.04 1.41 1.53 1srdA1 PRO 40 HA 0.06 0.12 0.24 -0.51 4.44 4.35 1srdA1 PRO 40 HB2 0.02 -0.01 -0.01 -0.04 2.28 2.24 1srdA1 PRO 40 HB3 0.02 -0.03 -0.18 -0.04 2.02 1.79 1srdA1 PRO 40 HG2 0.02 0.01 0.06 -0.04 2.03 2.08 1srdA1 PRO 40 HG3 0.02 0.05 0.04 -0.04 2.03 2.10 1srdA1 PRO 40 HD2 0.03 0.08 0.21 -0.04 3.68 3.96 1srdA1 PRO 40 HD3 0.02 0.13 0.14 -0.04 3.65 3.90 1srdA1 GLY 41 H 0.06 0.42 0.32 -0.55 8.43 8.68 1srdA1 GLY 41 HA2 0.01 -0.06 0.33 -0.51 4.01 3.78 1srdA1 GLY 41 HA3 -0.02 0.23 1.00 -0.51 4.01 4.71 1srdA1 LYS 42 H -0.08 0.11 0.20 -0.55 8.42 8.10 1srdA1 LYS 42 HA 0.02 0.19 0.79 -0.75 4.32 4.57 1srdA1 LYS 42 HB2 -0.07 0.00 0.04 -0.04 1.87 1.80 1srdA1 LYS 42 HB3 -0.02 -0.00 0.00 -0.04 1.79 1.72 1srdA1 LYS 42 HG2 -0.01 -0.01 -0.08 -0.04 1.46 1.32 1srdA1 LYS 42 HG3 -0.03 -0.05 0.05 -0.04 1.46 1.40 1srdA1 LYS 42 HD2 -0.01 0.00 -0.00 -0.04 1.69 1.64 1srdA1 LYS 42 HD3 -0.00 0.02 -0.02 -0.04 1.68 1.63 1srdA1 LYS 42 HE2 -0.00 -0.00 -0.05 -0.04 2.99 2.90 1srdA1 LYS 42 HE3 -0.00 -0.01 -0.02 -0.04 2.99 2.91 1srdA1 HIS 43 H 0.07 0.15 0.13 -0.55 8.41 8.22 1srdA1 HIS 43 HA 0.03 0.35 0.43 -0.75 4.63 4.69 1srdA1 HIS 43 HB2 0.01 -0.13 0.11 -0.04 3.26 3.22 1srdA1 HIS 43 HB3 0.05 0.16 0.25 -0.04 3.20 3.61 1srdA1 HIS 43 HD2 0.04 0.18 0.19 -0.04 6.97 7.34 1srdA1 HIS 43 HE1 0.00 0.26 -0.30 -0.04 7.75 7.67 1srdA1 GLY 44 H 0.12 0.52 0.37 -0.55 8.43 8.89 1srdA1 GLY 44 HA2 -0.08 0.16 0.61 -0.51 4.01 4.19 1srdA1 GLY 44 HA3 -0.24 -0.01 0.31 -0.51 4.01 3.56 1srdA1 PHE 45 H -0.39 0.41 0.07 -0.55 8.34 7.88 1srdA1 PHE 45 HA -0.17 0.29 0.78 -0.75 4.62 4.77 1srdA1 PHE 45 HB2 -0.07 -0.09 -0.14 -0.04 3.15 2.82 1srdA1 PHE 45 HB3 -0.08 0.02 -0.08 -0.04 3.06 2.89 1srdA1 PHE 45 HD2 -0.02 0.03 -0.12 -0.04 7.28 7.12 1srdA1 PHE 45 HE2 -0.00 0.00 -0.19 -0.04 7.38 7.15 1srdA1 PHE 45 HZ -0.00 0.00 -0.16 -0.04 7.32 7.11 1srdA1 HIS 46 H -0.29 0.64 0.30 -0.55 8.41 8.52 1srdA1 HIS 46 HA -0.22 0.32 1.01 -0.75 4.63 4.99 1srdA1 HIS 46 HB2 -0.05 -0.02 -0.19 -0.04 3.26 2.96 1srdA1 HIS 46 HB3 -0.59 0.06 -0.04 -0.04 3.20 2.59 1srdA1 HIS 46 HD2 -0.17 -0.14 0.10 -0.04 6.97 6.71 1srdA1 HIS 46 HE1 -0.45 -0.03 -0.10 -0.04 7.75 7.13 1srdA1 LEU 47 H -0.02 0.49 0.27 -0.55 8.37 8.57 1srdA1 LEU 47 HA -0.05 0.27 0.77 -0.75 4.35 4.58 1srdA1 LEU 47 HB2 -0.07 -0.03 0.06 -0.04 1.64 1.56 1srdA1 LEU 47 HB3 0.05 -0.13 0.29 -0.04 1.64 1.81 1srdA1 LEU 47 HG -0.11 0.01 -0.04 -0.04 1.64 1.45 1srdA1 LEU 47 HD13 -0.28 0.04 -0.16 -0.04 0.93 0.49 1srdA1 LEU 47 HD23 -0.11 0.07 -0.17 -0.04 0.89 0.63 1srdA1 HIS 48 H 0.23 0.43 0.26 -0.55 8.41 8.78 1srdA1 HIS 48 HA 0.12 -0.05 0.73 -0.75 4.63 4.67 1srdA1 HIS 48 HB2 0.06 -0.08 0.00 -0.04 3.26 3.21 1srdA1 HIS 48 HB3 0.06 0.41 -0.06 -0.04 3.20 3.56 1srdA1 HIS 48 HD2 0.20 0.03 -0.39 -0.04 6.97 6.76 1srdA1 HIS 48 HE1 0.26 -0.12 -0.12 -0.04 7.75 7.72 1srdA1 GLU 49 H -0.03 0.56 0.12 -0.55 8.60 8.71 1srdA1 GLU 49 HA -0.06 -0.01 0.15 -0.75 4.29 3.61 1srdA1 GLU 49 HB2 -0.24 0.03 -0.09 -0.04 2.09 1.75 1srdA1 GLU 49 HB3 -0.79 -0.03 0.02 -0.04 1.99 1.15 1srdA1 GLU 49 HG2 -0.77 0.01 -0.15 -0.04 2.34 1.39 1srdA1 GLU 49 HG3 -0.15 -0.06 -0.02 -0.04 2.34 2.07 1srdA1 PHE 50 H -0.02 0.47 -0.05 -0.55 8.34 8.18 1srdA1 PHE 50 HA 0.02 0.23 0.85 -0.75 4.62 4.97 1srdA1 PHE 50 HB2 0.03 0.07 -0.00 -0.04 3.15 3.21 1srdA1 PHE 50 HB3 0.02 -0.18 0.15 -0.04 3.06 3.01 1srdA1 PHE 50 HD2 0.03 0.04 -0.11 -0.04 7.28 7.20 1srdA1 PHE 50 HE2 0.02 -0.01 -0.04 -0.04 7.38 7.31 1srdA1 PHE 50 HZ 0.02 -0.01 -0.04 -0.04 7.32 7.26 1srdA1 GLY 51 H 0.19 0.13 0.20 -0.55 8.43 8.40 1srdA1 GLY 51 HA2 0.05 0.12 0.54 -0.51 4.01 4.22 1srdA1 GLY 51 HA3 0.05 0.16 0.11 -0.51 4.01 3.83 1srdA1 ASP 52 H 0.11 -0.04 0.02 -0.55 8.40 7.94 1srdA1 ASP 52 HA 0.01 0.04 0.33 -0.75 4.63 4.25 1srdA1 ASP 52 HB2 0.09 0.13 -0.25 -0.04 2.71 2.63 1srdA1 ASP 52 HB3 0.01 -0.30 -0.01 -0.04 2.70 2.36 1srdA1 THR 53 H 0.02 0.01 -0.13 -0.55 8.28 7.63 1srdA1 THR 53 HA 0.00 0.31 0.23 -0.75 4.39 4.18 1srdA1 THR 53 HB 0.01 0.42 0.15 -0.04 4.32 4.85 1srdA1 THR 53 HG23 -0.00 -0.03 0.01 -0.04 1.22 1.16 1srdA1 THR 54 H -0.01 0.03 -0.27 -0.55 8.28 7.48 1srdA1 THR 54 HA -0.01 0.16 0.30 -0.75 4.39 4.09 1srdA1 THR 54 HB -0.01 0.02 0.01 -0.04 4.32 4.29 1srdA1 THR 54 HG23 -0.01 0.02 -0.06 -0.04 1.22 1.12 1srdA1 ASN 55 H -0.01 0.03 -0.32 -0.55 8.53 7.69 1srdA1 ASN 55 HA -0.01 0.16 0.53 -0.75 4.76 4.70 1srdA1 ASN 55 HB2 -0.01 0.11 0.08 -0.04 2.88 3.01 1srdA1 ASN 55 HB3 -0.01 -0.04 0.01 -0.04 2.79 2.71 1srdA1 ASN 55 HD21 -0.00 -0.01 -0.04 -0.04 7.03 6.93 1srdA1 ASN 55 HD22 -0.00 0.06 -0.01 -0.04 7.74 7.75 1srdA1 GLY 56 H -0.01 0.35 -0.47 -0.55 8.43 7.76 1srdA1 GLY 56 HA2 -0.01 0.20 0.25 -0.51 4.01 3.94 1srdA1 GLY 56 HA3 -0.01 -0.06 0.28 -0.51 4.01 3.72 1srdA1 CYS 57 H -0.02 0.14 0.17 -0.55 8.50 8.24 1srdA1 CYS 57 HA -0.03 0.18 0.54 -0.75 4.58 4.52 1srdA1 CYS 57 HB2 -0.05 0.05 0.08 -0.04 2.97 3.01 1srdA1 CYS 57 HB3 -0.09 -0.03 -0.01 -0.04 2.97 2.80 1srdA1 MET 58 H -0.01 0.23 -0.01 -0.55 8.47 8.12 1srdA1 MET 58 HA -0.01 0.08 0.47 -0.75 4.52 4.31 1srdA1 MET 58 HB2 -0.00 0.12 0.02 -0.04 2.15 2.24 1srdA1 MET 58 HB3 0.01 -0.00 0.13 -0.04 2.03 2.12 1srdA1 MET 58 HG2 -0.01 0.01 0.02 -0.04 2.63 2.61 1srdA1 MET 58 HG3 -0.00 0.02 0.01 -0.04 2.56 2.55 1srdA1 MET 58 HE3 -0.02 -0.04 0.01 -0.04 2.10 2.01 1srdA1 SER 59 H 0.01 0.25 -0.60 -0.55 8.46 7.58 1srdA1 SER 59 HA 0.04 0.27 0.89 -0.75 4.49 4.93 1srdA1 SER 59 HB2 0.01 -0.01 0.08 -0.04 3.95 3.99 1srdA1 SER 59 HB3 -0.00 0.07 0.01 -0.04 3.93 3.97 1srdA1 THR 60 H 0.05 0.30 -0.45 -0.55 8.28 7.63 1srdA1 THR 60 HA 0.19 0.01 0.25 -0.75 4.39 4.09 1srdA1 THR 60 HB 0.10 0.06 0.02 -0.04 4.32 4.46 1srdA1 THR 60 HG23 0.01 -0.02 -0.20 -0.04 1.22 0.97 1srdA1 GLY 61 H 0.18 0.03 -0.68 -0.55 8.43 7.42 1srdA1 GLY 61 HA2 0.18 -0.01 0.21 -0.51 4.01 3.88 1srdA1 GLY 61 HA3 0.21 0.04 0.40 -0.51 4.01 4.14 1srdA1 PRO 62 HA -0.13 0.05 0.46 -0.51 4.44 4.31 1srdA1 PRO 62 HB2 -0.29 0.01 0.16 -0.04 2.28 2.12 1srdA1 PRO 62 HB3 -0.12 -0.02 0.10 -0.04 2.02 1.94 1srdA1 PRO 62 HG2 -0.15 0.13 -0.23 -0.04 2.03 1.73 1srdA1 PRO 62 HG3 -0.10 0.06 0.02 -0.04 2.03 1.97 1srdA1 PRO 62 HD2 -0.01 0.09 0.17 -0.04 3.68 3.89 1srdA1 PRO 62 HD3 0.02 0.10 0.13 -0.04 3.65 3.86 1srdA1 HIS 63 H -0.54 0.13 0.11 -0.55 8.41 7.56 1srdA1 HIS 63 HA -0.42 0.13 0.48 -0.75 4.63 4.07 1srdA1 HIS 63 HB2 -0.44 0.02 -0.00 -0.04 3.26 2.80 1srdA1 HIS 63 HB3 -0.16 -0.05 -0.02 -0.04 3.20 2.92 1srdA1 HIS 63 HD2 -1.31 0.05 -0.27 -0.04 6.97 5.39 1srdA1 HIS 63 HE1 -0.68 0.16 0.04 -0.04 7.75 7.22 1srdA1 PHE 64 H 0.12 0.77 0.37 -0.55 8.34 9.05 1srdA1 PHE 64 HA -0.14 -0.01 0.38 -0.75 4.62 4.09 1srdA1 PHE 64 HB2 -0.10 0.05 -0.09 -0.04 3.15 2.97 1srdA1 PHE 64 HB3 -0.06 0.10 0.10 -0.04 3.06 3.16 1srdA1 PHE 64 HD2 -0.06 -0.08 -0.10 -0.04 7.28 7.00 1srdA1 PHE 64 HE2 -0.02 0.11 0.00 -0.04 7.38 7.42 1srdA1 PHE 64 HZ -0.02 0.03 0.06 -0.04 7.32 7.36 1srdA1 ASN 65 H -0.25 0.13 0.06 -0.55 8.53 7.92 1srdA1 ASN 65 HA -0.28 0.19 0.49 -0.75 4.76 4.40 1srdA1 ASN 65 HB2 -0.28 0.02 -0.31 -0.04 2.88 2.27 1srdA1 ASN 65 HB3 -0.21 0.03 0.09 -0.04 2.79 2.66 1srdA1 ASN 65 HD21 0.09 0.11 0.15 -0.04 7.03 7.34 1srdA1 ASN 65 HD22 -0.08 -0.01 0.06 -0.04 7.74 7.67 1srdA1 PRO 66 HA -0.18 0.10 0.52 -0.51 4.44 4.37 1srdA1 PRO 66 HB2 -0.16 0.07 -0.09 -0.04 2.28 2.06 1srdA1 PRO 66 HB3 -0.18 0.00 0.08 -0.04 2.02 1.88 1srdA1 PRO 66 HG2 -0.43 0.12 0.07 -0.04 2.03 1.75 1srdA1 PRO 66 HG3 -1.08 0.09 0.04 -0.04 2.03 1.04 1srdA1 PRO 66 HD2 -0.60 0.21 0.11 -0.04 3.68 3.35 1srdA1 PRO 66 HD3 -1.64 0.05 -0.16 -0.04 3.65 1.86 1srdA1 ASP 67 H -0.19 0.20 -0.06 -0.55 8.40 7.81 1srdA1 ASP 67 HA -0.06 0.09 0.50 -0.75 4.63 4.40 1srdA1 ASP 67 HB2 -0.08 0.11 0.07 -0.04 2.71 2.76 1srdA1 ASP 67 HB3 -0.05 0.04 0.10 -0.04 2.70 2.75 1srdA1 LYS 68 H -0.08 0.06 -0.79 -0.55 8.42 7.06 1srdA1 LYS 68 HA -0.02 0.01 0.31 -0.75 4.32 3.86 1srdA1 LYS 68 HB2 -0.02 0.10 -0.12 -0.04 1.87 1.78 1srdA1 LYS 68 HB3 -0.01 -0.05 0.05 -0.04 1.79 1.74 1srdA1 LYS 68 HG2 -0.02 -0.06 0.01 -0.04 1.46 1.34 1srdA1 LYS 68 HG3 -0.05 0.12 -0.06 -0.04 1.46 1.43 1srdA1 LYS 68 HD2 -0.03 0.11 -0.07 -0.04 1.69 1.66 1srdA1 LYS 68 HD3 -0.02 -0.05 -0.04 -0.04 1.68 1.53 1srdA1 LYS 68 HE2 -0.03 0.03 0.03 -0.04 2.99 2.98 1srdA1 LYS 68 HE3 -0.02 -0.05 0.01 -0.04 2.99 2.90 1srdA1 LYS 69 H 0.08 0.10 0.07 -0.55 8.42 8.11 1srdA1 LYS 69 HA -0.02 0.09 0.66 -0.75 4.32 4.30 1srdA1 LYS 69 HB2 -0.04 0.00 -0.30 -0.04 1.87 1.49 1srdA1 LYS 69 HB3 -0.06 0.19 0.17 -0.04 1.79 2.05 1srdA1 LYS 69 HG2 -0.03 -0.11 -0.33 -0.04 1.46 0.96 1srdA1 LYS 69 HG3 -0.04 0.19 -0.15 -0.04 1.46 1.41 1srdA1 LYS 69 HD2 -0.03 0.43 -0.35 -0.04 1.69 1.71 1srdA1 LYS 69 HD3 -0.03 -0.11 -0.13 -0.04 1.68 1.36 1srdA1 LYS 69 HE2 -0.04 -0.04 0.03 -0.04 2.99 2.90 1srdA1 LYS 69 HE3 -0.03 -0.05 0.06 -0.04 2.99 2.93 1srdA1 THR 70 H -0.10 0.30 0.19 -0.55 8.28 8.12 1srdA1 THR 70 HA -0.11 0.13 0.80 -0.75 4.39 4.46 1srdA1 THR 70 HB -0.10 0.10 -0.05 -0.04 4.32 4.23 1srdA1 THR 70 HG23 -0.03 -0.01 0.11 -0.04 1.22 1.26 1srdA1 HIS 71 H -0.17 0.44 0.18 -0.55 8.41 8.31 1srdA1 HIS 71 HA -0.60 -0.08 0.37 -0.75 4.63 3.56 1srdA1 HIS 71 HB2 -0.01 0.07 -0.48 -0.04 3.26 2.80 1srdA1 HIS 71 HB3 -0.07 -0.02 -0.17 -0.04 3.20 2.90 1srdA1 HIS 71 HD2 0.00 -0.03 -0.37 -0.04 6.97 6.53 1srdA1 HIS 71 HE1 -0.18 -0.01 -0.08 -0.04 7.75 7.43 1srdA1 GLY 72 H -0.68 0.09 0.06 -0.55 8.43 7.35 1srdA1 GLY 72 HA2 -0.19 0.42 0.48 -0.51 4.01 4.22 1srdA1 GLY 72 HA3 -0.19 -0.01 0.18 -0.51 4.01 3.48 1srdA1 ALA 73 H -0.10 0.19 0.08 -0.55 8.40 8.02 1srdA1 ALA 73 HA -0.06 0.10 0.70 -0.75 4.34 4.33 1srdA1 ALA 73 HB3 -0.02 0.03 -0.02 -0.04 1.41 1.36 1srdA1 PRO 74 HA -0.01 0.17 0.29 -0.51 4.44 4.39 1srdA1 PRO 74 HB2 0.01 0.06 -0.07 -0.04 2.28 2.24 1srdA1 PRO 74 HB3 0.02 0.11 0.05 -0.04 2.02 2.16 1srdA1 PRO 74 HG2 0.01 0.03 0.02 -0.04 2.03 2.05 1srdA1 PRO 74 HG3 0.03 0.11 -0.20 -0.04 2.03 1.92 1srdA1 PRO 74 HD2 -0.00 0.08 0.18 -0.04 3.68 3.90 1srdA1 PRO 74 HD3 0.01 -0.01 0.02 -0.04 3.65 3.63 1srdA1 GLU 75 H -0.01 0.05 -0.44 -0.55 8.60 7.65 1srdA1 GLU 75 HA -0.01 0.19 0.63 -0.75 4.29 4.35 1srdA1 GLU 75 HB2 -0.01 -0.00 0.23 -0.04 2.09 2.26 1srdA1 GLU 75 HB3 -0.00 0.04 0.08 -0.04 1.99 2.07 1srdA1 GLU 75 HG2 -0.00 0.03 0.03 -0.04 2.34 2.36 1srdA1 GLU 75 HG3 -0.00 -0.01 -0.01 -0.04 2.34 2.28 1srdA1 ASP 76 H -0.03 0.60 -0.30 -0.55 8.40 8.13 1srdA1 ASP 76 HA -0.03 0.06 0.50 -0.75 4.63 4.41 1srdA1 ASP 76 HB2 -0.06 0.29 0.05 -0.04 2.71 2.95 1srdA1 ASP 76 HB3 -0.06 -0.17 0.04 -0.04 2.70 2.47 1srdA1 GLU 77 H -0.03 0.13 0.12 -0.55 8.60 8.28 1srdA1 GLU 77 HA -0.02 0.17 0.56 -0.75 4.29 4.24 1srdA1 GLU 77 HB2 -0.02 0.00 0.09 -0.04 2.09 2.13 1srdA1 GLU 77 HB3 -0.02 -0.08 0.14 -0.04 1.99 1.99 1srdA1 GLU 77 HG2 -0.02 0.01 0.02 -0.04 2.34 2.31 1srdA1 GLU 77 HG3 -0.02 -0.03 -0.02 -0.04 2.34 2.24 1srdA1 VAL 78 H -0.04 -0.03 -0.01 -0.55 8.24 7.61 1srdA1 VAL 78 HA -0.05 0.17 0.43 -0.75 4.13 3.93 1srdA1 VAL 78 HB -0.04 -0.10 0.10 -0.04 2.12 2.04 1srdA1 VAL 78 HG13 -0.06 -0.00 -0.09 -0.04 0.97 0.77 1srdA1 VAL 78 HG23 -0.03 0.01 0.02 -0.04 0.95 0.90 1srdA1 ARG 79 H -0.08 -0.09 -0.65 -0.55 8.46 7.09 1srdA1 ARG 79 HA -0.20 -0.16 0.20 -0.75 4.34 3.43 1srdA1 ARG 79 HB2 -0.07 -0.03 -0.22 -0.04 1.90 1.53 1srdA1 ARG 79 HB3 -0.05 0.17 -0.29 -0.04 1.80 1.58 1srdA1 ARG 79 HG2 -0.05 -0.18 -0.54 -0.04 1.67 0.86 1srdA1 ARG 79 HG3 -0.08 -0.04 -0.39 -0.04 1.67 1.11 1srdA1 ARG 79 HD2 -0.03 0.17 -0.01 -0.04 3.22 3.32 1srdA1 ARG 79 HD3 -0.02 0.03 -0.17 -0.04 3.22 3.02 1srdA1 HIS 80 H -0.19 -0.18 0.09 -0.55 8.41 7.58 1srdA1 HIS 80 HA -0.05 0.13 0.01 -0.75 4.63 3.96 1srdA1 HIS 80 HB2 0.00 -0.17 0.08 -0.04 3.26 3.13 1srdA1 HIS 80 HB3 -0.01 0.10 -0.08 -0.04 3.20 3.17 1srdA1 HIS 80 HD2 0.43 -0.09 -0.10 -0.04 6.97 7.17 1srdA1 HIS 80 HE1 -0.02 0.10 0.05 -0.04 7.75 7.84 1srdA1 ALA 81 H 0.09 -0.25 0.08 -0.55 8.40 7.77 1srdA1 ALA 81 HA -0.00 0.10 0.22 -0.75 4.34 3.91 1srdA1 ALA 81 HB3 -0.19 0.12 0.11 -0.04 1.41 1.40 1srdA1 GLY 82 H 0.08 0.45 0.18 -0.55 8.43 8.59 1srdA1 GLY 82 HA2 0.12 0.20 0.63 -0.51 4.01 4.45 1srdA1 GLY 82 HA3 0.09 0.15 0.50 -0.51 4.01 4.24 1srdA1 ASP 83 H 0.03 -0.10 -0.34 -0.55 8.40 7.45 1srdA1 ASP 83 HA 0.02 0.06 0.51 -0.75 4.63 4.48 1srdA1 ASP 83 HB2 -0.06 0.04 -0.13 -0.04 2.71 2.52 1srdA1 ASP 83 HB3 -0.09 0.09 0.04 -0.04 2.70 2.69 1srdA1 LEU 84 H 0.17 0.37 0.37 -0.55 8.37 8.74 1srdA1 LEU 84 HA 0.09 0.09 0.62 -0.75 4.35 4.39 1srdA1 LEU 84 HB2 0.02 0.10 -0.09 -0.04 1.64 1.63 1srdA1 LEU 84 HB3 0.35 -0.07 0.03 -0.04 1.64 1.91 1srdA1 LEU 84 HG 0.18 -0.07 -0.06 -0.04 1.64 1.65 1srdA1 LEU 84 HD13 0.06 0.01 -0.16 -0.04 0.93 0.79 1srdA1 LEU 84 HD23 -0.05 -0.00 -0.18 -0.04 0.89 0.61 1srdA1 GLY 85 H 0.09 0.02 -0.02 -0.55 8.43 7.98 1srdA1 GLY 85 HA2 0.06 -0.01 0.34 -0.51 4.01 3.90 1srdA1 GLY 85 HA3 0.05 0.05 0.56 -0.51 4.01 4.16 1srdA1 ASN 86 H 0.03 0.23 0.21 -0.55 8.53 8.46 1srdA1 ASN 86 HA 0.04 0.10 0.67 -0.75 4.76 4.80 1srdA1 ASN 86 HB2 0.02 -0.02 0.00 -0.04 2.88 2.84 1srdA1 ASN 86 HB3 0.02 -0.00 -0.07 -0.04 2.79 2.69 1srdA1 ASN 86 HD21 0.03 0.29 0.05 -0.04 7.03 7.36 1srdA1 ASN 86 HD22 0.02 -0.04 -0.02 -0.04 7.74 7.66 1srdA1 ILE 87 H 0.03 0.14 -0.00 -0.55 8.25 7.87 1srdA1 ILE 87 HA -0.06 0.15 0.73 -0.75 4.18 4.25 1srdA1 ILE 87 HB -0.13 0.02 -0.14 -0.04 1.89 1.59 1srdA1 ILE 87 HG12 -0.09 0.00 -0.09 -0.04 1.49 1.28 1srdA1 ILE 87 HG13 -0.02 -0.00 -0.10 -0.04 1.21 1.05 1srdA1 ILE 87 HG23 -0.33 0.01 -0.18 -0.04 0.93 0.39 1srdA1 ILE 87 HD13 -0.27 0.00 -0.17 -0.04 0.88 0.40 1srdA1 VAL 88 H -0.02 0.18 0.10 -0.55 8.24 7.95 1srdA1 VAL 88 HA 0.05 0.25 0.67 -0.75 4.13 4.35 1srdA1 VAL 88 HB -0.00 -0.02 0.11 -0.04 2.12 2.17 1srdA1 VAL 88 HG13 0.01 -0.01 -0.23 -0.04 0.97 0.70 1srdA1 VAL 88 HG23 -0.00 0.00 -0.07 -0.04 0.95 0.84 1srdA1 ALA 89 H 0.10 0.98 0.30 -0.55 8.40 9.24 1srdA1 ALA 89 HA -0.00 0.13 0.46 -0.75 4.34 4.17 1srdA1 ALA 89 HB3 0.04 0.02 -0.28 -0.04 1.41 1.15 1srdA1 ASN 90 H -0.01 0.65 0.27 -0.55 8.53 8.90 1srdA1 ASN 90 HA 0.00 0.14 0.52 -0.75 4.76 4.67 1srdA1 ASN 90 HB2 -0.00 -0.20 -0.04 -0.04 2.88 2.59 1srdA1 ASN 90 HB3 -0.00 -0.02 0.20 -0.04 2.79 2.93 1srdA1 ASN 90 HD21 -0.01 0.01 0.12 -0.04 7.03 7.10 1srdA1 ASN 90 HD22 -0.01 -0.05 0.09 -0.04 7.74 7.73 1srdA1 THR 91 H 0.00 0.19 0.18 -0.55 8.28 8.10 1srdA1 THR 91 HA 0.01 0.11 0.38 -0.75 4.39 4.13 1srdA1 THR 91 HB 0.00 -0.00 0.18 -0.04 4.32 4.46 1srdA1 THR 91 HG23 -0.00 0.01 0.02 -0.04 1.22 1.21 1srdA1 ASP 92 H -0.00 0.02 -0.45 -0.55 8.40 7.41 1srdA1 ASP 92 HA -0.00 0.16 0.60 -0.75 4.63 4.64 1srdA1 ASP 92 HB2 -0.01 -0.10 -0.05 -0.04 2.71 2.51 1srdA1 ASP 92 HB3 -0.01 0.06 -0.02 -0.04 2.70 2.69 1srdA1 GLY 93 H 0.00 0.31 -0.22 -0.55 8.43 7.98 1srdA1 GLY 93 HA2 -0.00 0.08 0.17 -0.51 4.01 3.75 1srdA1 GLY 93 HA3 -0.01 0.20 0.38 -0.51 4.01 4.07 1srdA1 VAL 94 H -0.02 0.10 -0.02 -0.55 8.24 7.76 1srdA1 VAL 94 HA -0.04 0.16 0.49 -0.75 4.13 3.98 1srdA1 VAL 94 HB -0.03 0.17 0.39 -0.04 2.12 2.61 1srdA1 VAL 94 HG13 -0.02 0.02 -0.16 -0.04 0.97 0.77 1srdA1 VAL 94 HG23 -0.02 -0.02 -0.15 -0.04 0.95 0.72 1srdA1 ALA 95 H -0.06 0.51 0.12 -0.55 8.40 8.42 1srdA1 ALA 95 HA -0.04 0.29 1.10 -0.75 4.34 4.93 1srdA1 ALA 95 HB3 -0.08 -0.04 -0.31 -0.04 1.41 0.94 1srdA1 GLU 96 H -0.05 0.34 0.26 -0.55 8.60 8.60 1srdA1 GLU 96 HA -0.07 0.38 0.99 -0.75 4.29 4.83 1srdA1 GLU 96 HB2 -0.03 -0.06 0.11 -0.04 2.09 2.06 1srdA1 GLU 96 HB3 -0.04 0.06 0.08 -0.04 1.99 2.05 1srdA1 GLU 96 HG2 -0.04 0.10 0.12 -0.04 2.34 2.48 1srdA1 GLU 96 HG3 -0.03 -0.09 -0.23 -0.04 2.34 1.95 1srdA1 ALA 97 H -0.09 0.50 0.37 -0.55 8.40 8.64 1srdA1 ALA 97 HA -0.05 0.15 0.67 -0.75 4.34 4.36 1srdA1 ALA 97 HB3 -0.11 -0.00 -0.01 -0.04 1.41 1.25 1srdA1 THR 98 H -0.03 0.20 0.10 -0.55 8.28 8.00 1srdA1 THR 98 HA -0.02 0.30 0.89 -0.75 4.39 4.80 1srdA1 THR 98 HB -0.01 -0.03 0.16 -0.04 4.32 4.39 1srdA1 THR 98 HG23 -0.00 0.00 -0.04 -0.04 1.22 1.14 1srdA1 ILE 99 H 0.01 0.51 0.28 -0.55 8.25 8.50 1srdA1 ILE 99 HA 0.02 0.09 0.78 -0.75 4.18 4.31 1srdA1 ILE 99 HB 0.08 -0.01 0.13 -0.04 1.89 2.05 1srdA1 ILE 99 HG12 0.00 -0.08 0.04 -0.04 1.49 1.41 1srdA1 ILE 99 HG13 0.12 0.02 -0.02 -0.04 1.21 1.29 1srdA1 ILE 99 HG23 0.07 0.01 -0.13 -0.04 0.93 0.84 1srdA1 ILE 99 HD13 -0.06 0.02 -0.09 -0.04 0.88 0.72 1srdA1 VAL 100 H 0.02 0.19 0.08 -0.55 8.24 7.98 1srdA1 VAL 100 HA 0.02 0.34 0.81 -0.75 4.13 4.55 1srdA1 VAL 100 HB 0.01 -0.04 0.15 -0.04 2.12 2.20 1srdA1 VAL 100 HG13 0.01 -0.01 -0.10 -0.04 0.97 0.84 1srdA1 VAL 100 HG23 0.01 -0.01 -0.27 -0.04 0.95 0.65 1srdA1 ASP 101 H 0.03 0.65 0.20 -0.55 8.40 8.74 1srdA1 ASP 101 HA 0.03 0.17 0.83 -0.75 4.63 4.90 1srdA1 ASP 101 HB2 0.05 0.01 0.00 -0.04 2.71 2.73 1srdA1 ASP 101 HB3 0.05 0.02 0.03 -0.04 2.70 2.75 1srdA1 ASN 102 H 0.03 0.20 0.15 -0.55 8.53 8.36 1srdA1 ASN 102 HA 0.03 0.12 0.55 -0.75 4.76 4.70 1srdA1 ASN 102 HB2 0.02 -0.01 -0.21 -0.04 2.88 2.63 1srdA1 ASN 102 HB3 0.02 0.03 0.05 -0.04 2.79 2.85 1srdA1 ASN 102 HD21 0.01 0.01 -0.00 -0.04 7.03 7.01 1srdA1 ASN 102 HD22 0.01 -0.03 -0.03 -0.04 7.74 7.65 1srdA1 GLN 103 H 0.05 0.00 0.02 -0.55 8.47 7.99 1srdA1 GLN 103 HA 0.06 0.32 1.10 -0.75 4.36 5.08 1srdA1 GLN 103 HB2 0.06 0.07 0.11 -0.04 2.15 2.34 1srdA1 GLN 103 HB3 0.06 0.02 0.19 -0.04 2.02 2.25 1srdA1 GLN 103 HG2 0.02 0.09 -0.18 -0.04 2.40 2.30 1srdA1 GLN 103 HG3 0.02 -0.13 -0.07 -0.04 2.39 2.16 1srdA1 GLN 103 HE21 -0.01 0.12 -0.03 -0.04 6.97 7.00 1srdA1 GLN 103 HE22 -0.00 -0.07 -0.02 -0.04 7.69 7.56 1srdA1 ILE 104 H 0.06 -0.04 -0.21 -0.55 8.25 7.51 1srdA1 ILE 104 HA 0.09 0.31 0.72 -0.75 4.18 4.54 1srdA1 ILE 104 HB -0.01 0.03 0.03 -0.04 1.89 1.90 1srdA1 ILE 104 HG12 0.05 -0.19 -0.06 -0.04 1.49 1.25 1srdA1 ILE 104 HG13 0.03 0.04 -0.05 -0.04 1.21 1.19 1srdA1 ILE 104 HG23 0.08 0.00 -0.19 -0.04 0.93 0.78 1srdA1 ILE 104 HD13 0.04 0.01 -0.09 -0.04 0.88 0.79 1srdA1 PRO 105 HA 0.02 0.07 0.24 -0.51 4.44 4.26 1srdA1 PRO 105 HB2 0.02 -0.13 -0.09 -0.04 2.28 2.03 1srdA1 PRO 105 HB3 0.03 0.08 -0.06 -0.04 2.02 2.03 1srdA1 PRO 105 HG2 0.04 -0.00 -0.71 -0.04 2.03 1.32 1srdA1 PRO 105 HG3 0.07 0.14 -0.24 -0.04 2.03 1.96 1srdA1 PRO 105 HD2 0.14 0.36 -0.25 -0.04 3.68 3.89 1srdA1 PRO 105 HD3 0.07 0.08 -0.36 -0.04 3.65 3.40 1srdA1 LEU 106 H 0.00 0.15 0.06 -0.55 8.37 8.04 1srdA1 LEU 106 HA -0.02 0.05 0.60 -0.75 4.35 4.22 1srdA1 LEU 106 HB2 -0.00 0.03 -0.06 -0.04 1.64 1.57 1srdA1 LEU 106 HB3 -0.01 -0.01 0.04 -0.04 1.64 1.62 1srdA1 LEU 106 HG -0.01 -0.01 -0.24 -0.04 1.64 1.34 1srdA1 LEU 106 HD13 -0.02 0.02 -0.35 -0.04 0.93 0.54 1srdA1 LEU 106 HD23 0.00 0.01 -0.32 -0.04 0.89 0.55 1srdA1 THR 107 H 0.01 0.14 -0.07 -0.55 8.28 7.81 1srdA1 THR 107 HA 0.00 0.20 0.96 -0.75 4.39 4.80 1srdA1 THR 107 HB 0.01 -0.01 -0.02 -0.04 4.32 4.25 1srdA1 THR 107 HG23 0.00 0.01 -0.16 -0.04 1.22 1.03 1srdA1 GLY 108 H 0.01 0.08 0.10 -0.55 8.43 8.08 1srdA1 GLY 108 HA2 0.02 -0.03 0.27 -0.51 4.01 3.76 1srdA1 GLY 108 HA3 0.02 0.11 0.38 -0.51 4.01 4.01 1srdA1 PRO 109 HA 0.04 0.04 0.57 -0.51 4.44 4.59 1srdA1 PRO 109 HB2 0.04 0.06 0.02 -0.04 2.28 2.36 1srdA1 PRO 109 HB3 0.03 0.00 0.11 -0.04 2.02 2.13 1srdA1 PRO 109 HG2 0.02 0.07 0.08 -0.04 2.03 2.17 1srdA1 PRO 109 HG3 0.02 0.01 0.09 -0.04 2.03 2.11 1srdA1 PRO 109 HD2 0.02 0.18 0.24 -0.04 3.68 4.09 1srdA1 PRO 109 HD3 0.02 0.05 0.20 -0.04 3.65 3.89 1srdA1 ASN 110 H 0.10 0.12 0.12 -0.55 8.53 8.33 1srdA1 ASN 110 HA 0.34 -0.02 0.27 -0.75 4.76 4.59 1srdA1 ASN 110 HB2 0.14 0.18 0.13 -0.04 2.88 3.28 1srdA1 ASN 110 HB3 0.38 0.02 0.11 -0.04 2.79 3.26 1srdA1 ASN 110 HD21 0.03 -0.06 -0.14 -0.04 7.03 6.81 1srdA1 ASN 110 HD22 0.05 0.24 -0.26 -0.04 7.74 7.74 1srdA1 SER 111 H 0.04 0.15 -0.73 -0.55 8.46 7.38 1srdA1 SER 111 HA -0.02 0.05 -0.17 -0.75 4.49 3.60 1srdA1 SER 111 HB2 0.00 0.10 -0.41 -0.04 3.95 3.59 1srdA1 SER 111 HB3 -0.01 -0.05 -0.13 -0.04 3.93 3.71 1srdA1 VAL 112 H -0.10 0.54 0.09 -0.55 8.24 8.21 1srdA1 VAL 112 HA -0.35 0.18 0.64 -0.75 4.13 3.85 1srdA1 VAL 112 HB -0.32 -0.09 0.06 -0.04 2.12 1.72 1srdA1 VAL 112 HG13 -0.64 0.03 -0.10 -0.04 0.97 0.21 1srdA1 VAL 112 HG23 -0.11 0.03 -0.14 -0.04 0.95 0.69 1srdA1 VAL 113 H -0.07 0.08 -0.44 -0.55 8.24 7.26 1srdA1 VAL 113 HA -0.04 0.11 0.61 -0.75 4.13 4.06 1srdA1 VAL 113 HB -0.02 -0.01 0.01 -0.04 2.12 2.06 1srdA1 VAL 113 HG13 -0.01 0.01 0.01 -0.04 0.97 0.94 1srdA1 VAL 113 HG23 -0.02 -0.00 -0.07 -0.04 0.95 0.82 1srdA1 GLY 114 H -0.02 0.67 0.30 -0.55 8.43 8.83 1srdA1 GLY 114 HA2 -0.00 0.01 0.30 -0.51 4.01 3.81 1srdA1 GLY 114 HA3 -0.00 0.01 0.44 -0.51 4.01 3.95 1srdA1 ARG 115 H -0.06 0.27 -0.33 -0.55 8.46 7.79 1srdA1 ARG 115 HA -0.01 0.10 0.54 -0.75 4.34 4.22 1srdA1 ARG 115 HB2 -0.19 -0.01 -0.11 -0.04 1.90 1.55 1srdA1 ARG 115 HB3 -0.12 0.22 0.00 -0.04 1.80 1.86 1srdA1 ARG 115 HG2 -0.09 0.20 -0.02 -0.04 1.67 1.72 1srdA1 ARG 115 HG3 -0.13 -0.01 -0.38 -0.04 1.67 1.11 1srdA1 ARG 115 HD2 -0.56 -0.02 -0.04 -0.04 3.22 2.56 1srdA1 ARG 115 HD3 -0.48 -0.06 -0.05 -0.04 3.22 2.58 1srdA1 ALA 116 H 0.00 0.55 0.03 -0.55 8.40 8.44 1srdA1 ALA 116 HA -0.01 0.25 1.13 -0.75 4.34 4.95 1srdA1 ALA 116 HB3 0.02 -0.03 -0.00 -0.04 1.41 1.36 1srdA1 LEU 117 H -0.03 0.54 0.34 -0.55 8.37 8.68 1srdA1 LEU 117 HA -0.16 0.20 0.88 -0.75 4.35 4.51 1srdA1 LEU 117 HB2 -0.05 0.00 0.08 -0.04 1.64 1.64 1srdA1 LEU 117 HB3 -0.22 -0.04 -0.02 -0.04 1.64 1.32 1srdA1 LEU 117 HG -0.12 0.06 -0.22 -0.04 1.64 1.32 1srdA1 LEU 117 HD13 0.05 -0.01 -0.17 -0.04 0.93 0.76 1srdA1 LEU 117 HD23 -0.62 -0.00 -0.23 -0.04 0.89 -0.00 1srdA1 VAL 118 H -0.09 0.75 0.38 -0.55 8.24 8.73 1srdA1 VAL 118 HA -0.01 0.29 1.10 -0.75 4.13 4.75 1srdA1 VAL 118 HB 0.06 -0.07 -0.06 -0.04 2.12 2.00 1srdA1 VAL 118 HG13 -0.17 -0.00 -0.20 -0.04 0.97 0.56 1srdA1 VAL 118 HG23 -0.30 0.02 -0.19 -0.04 0.95 0.44 1srdA1 VAL 119 H 0.09 0.52 0.26 -0.55 8.24 8.56 1srdA1 VAL 119 HA 0.24 0.27 0.88 -0.75 4.13 4.77 1srdA1 VAL 119 HB 0.23 -0.04 -0.06 -0.04 2.12 2.21 1srdA1 VAL 119 HG13 0.05 0.02 -0.01 -0.04 0.97 0.99 1srdA1 VAL 119 HG23 0.05 0.03 -0.09 -0.04 0.95 0.89 1srdA1 HIS 120 H 0.27 0.36 0.23 -0.55 8.41 8.72 1srdA1 HIS 120 HA 0.07 0.14 0.70 -0.75 4.63 4.79 1srdA1 HIS 120 HB2 0.10 0.07 -0.10 -0.04 3.26 3.30 1srdA1 HIS 120 HB3 0.10 0.14 -0.17 -0.04 3.20 3.23 1srdA1 HIS 120 HD2 0.02 -0.05 -0.51 -0.04 6.97 6.38 1srdA1 HIS 120 HE1 0.71 0.01 -0.16 -0.04 7.75 8.27 1srdA1 GLU 121 H 0.15 0.51 0.28 -0.55 8.60 8.99 1srdA1 GLU 121 HA 0.22 0.02 0.53 -0.75 4.29 4.31 1srdA1 GLU 121 HB2 0.08 -0.03 0.07 -0.04 2.09 2.17 1srdA1 GLU 121 HB3 0.07 -0.08 0.11 -0.04 1.99 2.06 1srdA1 GLU 121 HG2 0.05 -0.09 0.28 -0.04 2.34 2.55 1srdA1 GLU 121 HG3 0.06 0.08 0.08 -0.04 2.34 2.52 1srdA1 LEU 122 H 0.10 0.41 0.06 -0.55 8.37 8.39 1srdA1 LEU 122 HA -0.04 0.16 0.78 -0.75 4.35 4.49 1srdA1 LEU 122 HB2 0.03 0.04 0.01 -0.04 1.64 1.68 1srdA1 LEU 122 HB3 -0.01 0.02 0.20 -0.04 1.64 1.82 1srdA1 LEU 122 HG -0.01 -0.04 0.04 -0.04 1.64 1.59 1srdA1 LEU 122 HD13 -0.01 -0.00 -0.04 -0.04 0.93 0.84 1srdA1 LEU 122 HD23 0.02 -0.03 -0.05 -0.04 0.89 0.79 1srdA1 GLU 123 H -0.05 0.01 0.17 -0.55 8.60 8.20 1srdA1 GLU 123 HA -0.05 0.51 0.59 -0.75 4.29 4.59 1srdA1 GLU 123 HB2 -0.06 -0.05 -0.03 -0.04 2.09 1.91 1srdA1 GLU 123 HB3 -0.07 -0.04 0.14 -0.04 1.99 1.98 1srdA1 GLU 123 HG2 -0.01 -0.09 -0.16 -0.04 2.34 2.04 1srdA1 GLU 123 HG3 0.00 0.15 -0.40 -0.04 2.34 2.06 1srdA1 ASP 124 H 0.03 0.29 0.26 -0.55 8.40 8.44 1srdA1 ASP 124 HA 0.09 0.28 0.41 -0.75 4.63 4.65 1srdA1 ASP 124 HB2 0.17 0.04 0.14 -0.04 2.71 3.02 1srdA1 ASP 124 HB3 0.14 -0.03 0.05 -0.04 2.70 2.82 1srdA1 ASP 125 H 0.08 0.42 0.27 -0.55 8.40 8.63 1srdA1 ASP 125 HA 0.04 0.20 0.32 -0.75 4.63 4.44 1srdA1 ASP 125 HB2 0.09 -0.14 0.03 -0.04 2.71 2.65 1srdA1 ASP 125 HB3 0.06 -0.29 -0.03 -0.04 2.70 2.41 1srdA1 LEU 126 H 0.18 0.15 -0.22 -0.55 8.37 7.94 1srdA1 LEU 126 HA 0.03 0.10 0.00 -0.75 4.35 3.73 1srdA1 LEU 126 HB2 0.03 0.20 -0.26 -0.04 1.64 1.57 1srdA1 LEU 126 HB3 -0.00 -0.01 0.06 -0.04 1.64 1.64 1srdA1 LEU 126 HG 0.01 -0.02 -0.06 -0.04 1.64 1.53 1srdA1 LEU 126 HD13 0.04 0.00 -0.08 -0.04 0.93 0.85 1srdA1 LEU 126 HD23 0.02 0.03 -0.13 -0.04 0.89 0.77 1srdA1 GLY 127 H 0.17 -0.16 -0.51 -0.55 8.43 7.38 1srdA1 GLY 127 HA2 0.14 0.01 0.08 -0.51 4.01 3.73 1srdA1 GLY 127 HA3 0.11 0.28 0.42 -0.51 4.01 4.31 1srdA1 LYS 128 H 0.05 0.33 -0.34 -0.55 8.42 7.92 1srdA1 LYS 128 HA 0.02 0.14 0.37 -0.75 4.32 4.10 1srdA1 LYS 128 HB2 0.03 0.03 0.13 -0.04 1.87 2.01 1srdA1 LYS 128 HB3 0.02 -0.04 0.03 -0.04 1.79 1.76 1srdA1 LYS 128 HG2 0.01 -0.02 -0.01 -0.04 1.46 1.39 1srdA1 LYS 128 HG3 0.02 -0.02 -0.07 -0.04 1.46 1.34 1srdA1 LYS 128 HD2 0.02 0.13 0.02 -0.04 1.69 1.82 1srdA1 LYS 128 HD3 0.01 -0.05 0.00 -0.04 1.68 1.60 1srdA1 LYS 128 HE2 0.00 -0.00 -0.01 -0.04 2.99 2.93 1srdA1 LYS 128 HE3 0.01 -0.04 -0.04 -0.04 2.99 2.87 1srdA1 GLY 129 H 0.04 -0.09 -0.07 -0.55 8.43 7.76 1srdA1 GLY 129 HA2 0.03 0.16 0.28 -0.51 4.01 3.97 1srdA1 GLY 129 HA3 0.04 -0.09 0.30 -0.51 4.01 3.75 1srdA1 GLY 130 H 0.06 0.12 0.08 -0.55 8.43 8.15 1srdA1 GLY 130 HA2 0.03 0.24 0.67 -0.51 4.01 4.45 1srdA1 GLY 130 HA3 0.02 0.10 0.30 -0.51 4.01 3.93 1srdA1 HIS 131 H 0.14 0.00 -0.08 -0.55 8.41 7.92 1srdA1 HIS 131 HA 0.01 0.17 0.37 -0.75 4.63 4.42 1srdA1 HIS 131 HB2 0.01 0.07 0.11 -0.04 3.26 3.41 1srdA1 HIS 131 HB3 0.01 -0.28 0.14 -0.04 3.20 3.01 1srdA1 HIS 131 HD2 0.01 0.06 0.02 -0.04 6.97 7.01 1srdA1 HIS 131 HE1 0.01 0.04 -0.02 -0.04 7.75 7.73 1srdA1 GLU 132 H 0.04 -0.41 0.09 -0.55 8.60 7.78 1srdA1 GLU 132 HA -0.05 0.22 0.30 -0.75 4.29 4.01 1srdA1 GLU 132 HB2 -0.06 0.01 -0.01 -0.04 2.09 1.99 1srdA1 GLU 132 HB3 -0.11 0.16 0.24 -0.04 1.99 2.24 1srdA1 GLU 132 HG2 -0.52 -0.05 -0.40 -0.04 2.34 1.32 1srdA1 GLU 132 HG3 -0.11 -0.10 -0.08 -0.04 2.34 2.00 1srdA1 LEU 133 H 0.16 0.15 0.15 -0.55 8.37 8.28 1srdA1 LEU 133 HA 0.03 0.29 0.69 -0.75 4.35 4.61 1srdA1 LEU 133 HB2 0.04 -0.15 0.27 -0.04 1.64 1.75 1srdA1 LEU 133 HB3 0.05 0.19 0.06 -0.04 1.64 1.90 1srdA1 LEU 133 HG 0.10 -0.11 0.06 -0.04 1.64 1.65 1srdA1 LEU 133 HD13 0.04 0.04 -0.00 -0.04 0.93 0.96 1srdA1 LEU 133 HD23 0.19 0.04 -0.01 -0.04 0.89 1.07 1srdA1 SER 134 H 0.09 -0.08 -0.18 -0.55 8.46 7.74 1srdA1 SER 134 HA 0.03 -0.13 0.50 -0.75 4.49 4.14 1srdA1 SER 134 HB2 0.05 0.27 -0.29 -0.04 3.95 3.94 1srdA1 SER 134 HB3 0.06 0.06 -0.28 -0.04 3.93 3.74 1srdA1 PRO 135 HA 0.06 0.25 0.57 -0.51 4.44 4.81 1srdA1 PRO 135 HB2 0.02 0.06 0.05 -0.04 2.28 2.37 1srdA1 PRO 135 HB3 0.01 0.10 0.06 -0.04 2.02 2.15 1srdA1 PRO 135 HG2 0.02 0.02 -0.13 -0.04 2.03 1.89 1srdA1 PRO 135 HG3 0.01 0.12 -0.01 -0.04 2.03 2.11 1srdA1 PRO 135 HD2 0.03 -0.18 -0.46 -0.04 3.68 3.03 1srdA1 PRO 135 HD3 0.02 0.21 -0.09 -0.04 3.65 3.75 1srdA1 THR 136 H -0.02 -0.05 -0.63 -0.55 8.28 7.04 1srdA1 THR 136 HA 0.13 0.28 0.92 -0.75 4.39 4.97 1srdA1 THR 136 HB -0.04 -0.06 -0.03 -0.04 4.32 4.14 1srdA1 THR 136 HG23 -0.02 0.03 0.00 -0.04 1.22 1.19 1srdA1 THR 137 H -0.14 0.49 0.24 -0.55 8.28 8.33 1srdA1 THR 137 HA -0.33 0.32 0.98 -0.75 4.39 4.61 1srdA1 THR 137 HB -0.03 -0.18 0.12 -0.04 4.32 4.19 1srdA1 THR 137 HG23 0.16 -0.01 -0.07 -0.04 1.22 1.25 1srdA1 GLY 138 H -0.22 0.36 0.32 -0.55 8.43 8.34 1srdA1 GLY 138 HA2 -0.02 0.06 0.38 -0.51 4.01 3.91 1srdA1 GLY 138 HA3 -0.05 0.13 0.64 -0.51 4.01 4.23 1srdA1 ASN 139 H -0.04 0.07 -0.06 -0.55 8.53 7.96 1srdA1 ASN 139 HA -0.01 -0.03 0.27 -0.75 4.76 4.24 1srdA1 ASN 139 HB2 -0.04 -0.22 -0.10 -0.04 2.88 2.48 1srdA1 ASN 139 HB3 -0.06 0.13 -0.17 -0.04 2.79 2.65 1srdA1 ASN 139 HD21 -0.31 0.08 0.02 -0.04 7.03 6.77 1srdA1 ASN 139 HD22 -0.18 -0.02 0.02 -0.04 7.74 7.51 1srdA1 ALA 140 H 0.10 -0.02 -0.49 -0.55 8.40 7.44 1srdA1 ALA 140 HA 0.08 0.39 0.49 -0.75 4.34 4.54 1srdA1 ALA 140 HB3 0.18 0.02 -0.29 -0.04 1.41 1.28 1srdA1 GLY 141 H 0.13 -0.18 -0.17 -0.55 8.43 7.67 1srdA1 GLY 141 HA2 0.13 -0.05 0.26 -0.51 4.01 3.84 1srdA1 GLY 141 HA3 0.07 0.03 0.18 -0.51 4.01 3.78 1srdA1 GLY 142 H -0.02 0.05 -0.07 -0.55 8.43 7.85 1srdA1 GLY 142 HA2 -0.01 0.01 0.30 -0.51 4.01 3.81 1srdA1 GLY 142 HA3 0.03 0.23 0.85 -0.51 4.01 4.61 1srdA1 ARG 143 H -0.08 0.15 0.06 -0.55 8.46 8.04 1srdA1 ARG 143 HA -0.19 0.17 0.55 -0.75 4.34 4.12 1srdA1 ARG 143 HB2 -0.11 -0.04 0.08 -0.04 1.90 1.79 1srdA1 ARG 143 HB3 -0.23 0.11 -0.04 -0.04 1.80 1.61 1srdA1 ARG 143 HG2 -0.21 -0.20 -0.08 -0.04 1.67 1.14 1srdA1 ARG 143 HG3 -0.10 -0.02 -0.06 -0.04 1.67 1.45 1srdA1 ARG 143 HD2 -0.13 0.18 -0.14 -0.04 3.22 3.10 1srdA1 ARG 143 HD3 -0.36 0.04 -0.12 -0.04 3.22 2.75 1srdA1 LEU 144 H -0.01 0.53 0.33 -0.55 8.37 8.67 1srdA1 LEU 144 HA -0.01 0.04 0.48 -0.75 4.35 4.10 1srdA1 LEU 144 HB2 0.02 0.16 -0.03 -0.04 1.64 1.75 1srdA1 LEU 144 HB3 0.00 -0.08 0.00 -0.04 1.64 1.52 1srdA1 LEU 144 HG 0.05 -0.02 -0.09 -0.04 1.64 1.54 1srdA1 LEU 144 HD13 0.06 0.03 -0.15 -0.04 0.93 0.83 1srdA1 LEU 144 HD23 0.03 -0.02 -0.03 -0.04 0.89 0.82 1srdA1 ALA 145 H -0.02 0.24 -0.05 -0.55 8.40 8.02 1srdA1 ALA 145 HA -0.01 0.08 0.21 -0.75 4.34 3.87 1srdA1 ALA 145 HB3 0.00 0.04 -0.17 -0.04 1.41 1.25 1srdA1 CYS 146 H -0.01 0.53 0.29 -0.55 8.50 8.77 1srdA1 CYS 146 HA -0.01 0.30 0.93 -0.75 4.58 5.05 1srdA1 CYS 146 HB2 -0.03 0.07 -0.05 -0.04 2.97 2.92 1srdA1 CYS 146 HB3 -0.07 -0.06 -0.02 -0.04 2.97 2.78 1srdA1 GLY 147 H -0.01 0.43 0.33 -0.55 8.43 8.63 1srdA1 GLY 147 HA2 0.00 0.18 0.73 -0.51 4.01 4.41 1srdA1 GLY 147 HA3 0.01 0.03 0.11 -0.51 4.01 3.65 1srdA1 VAL 148 H 0.00 0.16 0.17 -0.55 8.24 8.02 1srdA1 VAL 148 HA 0.00 0.17 0.49 -0.75 4.13 4.04 1srdA1 VAL 148 HB 0.00 -0.06 0.07 -0.04 2.12 2.10 1srdA1 VAL 148 HG13 0.01 0.01 -0.26 -0.04 0.97 0.69 1srdA1 VAL 148 HG23 0.01 0.05 -0.04 -0.04 0.95 0.94 1srdA1 VAL 149 H -0.02 0.86 0.26 -0.55 8.24 8.79 1srdA1 VAL 149 HA -0.01 0.08 0.48 -0.75 4.13 3.93 1srdA1 VAL 149 HB -0.05 -0.06 0.30 -0.04 2.12 2.28 1srdA1 VAL 149 HG13 -0.03 -0.03 -0.18 -0.04 0.97 0.69 1srdA1 VAL 149 HG23 -0.04 0.04 -0.10 -0.04 0.95 0.81 1srdA1 GLY 150 H -0.00 0.55 0.45 -0.55 8.43 8.89 1srdA1 GLY 150 HA2 -0.00 0.05 0.89 -0.51 4.01 4.44 1srdA1 GLY 150 HA3 -0.00 0.07 0.38 -0.51 4.01 3.95 1srdA1 LEU 151 H -0.00 0.09 0.23 -0.55 8.37 8.14 1srdA1 LEU 151 HA -0.00 0.18 0.68 -0.75 4.35 4.46 1srdA1 LEU 151 HB2 -0.00 -0.06 0.15 -0.04 1.64 1.69 1srdA1 LEU 151 HB3 -0.00 0.06 0.01 -0.04 1.64 1.67 1srdA1 LEU 151 HG -0.00 -0.06 0.13 -0.04 1.64 1.66 1srdA1 LEU 151 HD13 -0.00 -0.01 0.04 -0.04 0.93 0.92 1srdA1 LEU 151 HD23 -0.00 0.03 0.07 -0.04 0.89 0.95 1srdA1 THR 152 H 0.00 0.59 0.32 -0.55 8.28 8.64 1srdA1 THR 152 HA 0.00 0.11 0.65 -0.75 4.39 4.40 1srdA1 THR 152 HB 0.00 0.02 -0.25 -0.04 4.32 4.06 1srdA1 THR 152 HG23 0.00 -0.02 -0.39 -0.04 1.22 0.78 1srdA1 PRO 153 HA 0.00 0.10 0.34 -0.51 4.44 4.37 1srdA1 PRO 153 HB2 0.00 -0.21 0.19 -0.04 2.28 2.21 1srdA1 PRO 153 HB3 0.00 0.06 0.08 -0.04 2.02 2.12 1srdA1 PRO 153 HG2 0.00 0.02 0.09 -0.04 2.03 2.10 1srdA1 PRO 153 HG3 0.00 0.06 0.08 -0.04 2.03 2.14 1srdA1 PRO 153 HD2 0.00 0.11 0.19 -0.04 3.68 3.94 1srdA1 PRO 153 HD3 0.00 0.17 0.15 -0.04 3.65 3.93 1srdA1 VAL 154 H 0.00 0.05 0.01 -0.55 8.24 7.75 1srdA1 VAL 154 HA 0.00 0.08 0.05 -0.75 4.13 3.51 1srdA1 VAL 154 HB 0.00 0.42 0.03 -0.04 2.12 2.54 1srdA1 VAL 154 HG13 0.00 -0.02 -0.05 -0.04 0.97 0.86 1srdA1 VAL 154 HG23 0.00 -0.01 0.01 -0.04 0.95 0.91