============================================================================= 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. PHE 8 1.000 -1.637 -2.270 3.211 -99.200 -91.000 HIS 10 0.900 -6.345 6.392 6.423 -99.200 -91.000 PHE 19 1.000 -3.366 -8.947 0.776 -99.200 -91.000 TYR 25 0.840 -0.379 -2.235 -7.646 -99.200 -91.000 HIS 30 0.900 -9.478 -3.251 -8.075 -99.200 -91.000 PHE 36 1.000 -6.210 1.343 5.227 -99.200 -91.000 HIS 43 0.900 4.300 8.297 -1.447 -99.200 -91.000 TYR 44 0.840 8.667 -0.180 0.324 -99.200 -91.000 HIS 88 0.900 -0.738 25.844 2.296 -99.200 -91.000 HIS 89 0.900 1.668 25.979 8.336 -99.200 -91.000 HIS 90 0.900 1.543 31.436 9.917 -99.200 -91.000 HIS 91 0.900 -2.603 32.196 2.984 -99.200 -91.000 HIS 92 0.900 1.520 37.673 3.444 -99.200 -91.000 HIS 93 0.900 7.390 34.058 9.155 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jrhA13 GLN 1 H 0.01 0.00 0.08 -0.55 8.47 8.02 2jrhA13 GLN 1 HA 0.01 -0.02 0.23 -0.75 4.36 3.83 2jrhA13 GLN 1 HB2 0.01 -0.03 0.07 -0.04 2.15 2.16 2jrhA13 GLN 1 HB3 0.02 -0.17 0.11 -0.04 2.02 1.94 2jrhA13 GLN 1 HG2 0.02 0.11 -0.03 -0.04 2.40 2.46 2jrhA13 GLN 1 HG3 0.02 -0.02 0.02 -0.04 2.39 2.37 2jrhA13 GLN 1 HE21 0.01 -0.04 -0.00 -0.04 6.97 6.90 2jrhA13 GLN 1 HE22 0.01 0.06 0.01 -0.04 7.69 7.73 2jrhA13 SER 2 H 0.02 -0.03 0.06 -0.55 8.46 7.97 2jrhA13 SER 2 HA 0.03 -0.09 0.34 -0.75 4.49 4.01 2jrhA13 SER 2 HB2 0.02 0.32 0.15 -0.04 3.95 4.40 2jrhA13 SER 2 HB3 0.03 -0.17 0.19 -0.04 3.93 3.94 2jrhA13 ASP 3 H 0.05 -0.12 0.19 -0.55 8.40 7.98 2jrhA13 ASP 3 HA 0.07 0.11 0.49 -0.75 4.63 4.54 2jrhA13 ASP 3 HB2 0.04 0.26 0.23 -0.04 2.71 3.20 2jrhA13 ASP 3 HB3 0.05 -0.06 0.02 -0.04 2.70 2.67 2jrhA13 VAL 4 H 0.13 0.74 0.27 -0.55 8.24 8.83 2jrhA13 VAL 4 HA 0.06 0.28 0.90 -0.75 4.13 4.62 2jrhA13 VAL 4 HB 0.11 -0.07 0.13 -0.04 2.12 2.25 2jrhA13 VAL 4 HG13 0.00 0.01 -0.13 -0.04 0.97 0.81 2jrhA13 VAL 4 HG23 0.06 -0.03 -0.18 -0.04 0.95 0.76 2jrhA13 ARG 5 H 0.07 0.35 0.06 -0.55 8.46 8.38 2jrhA13 ARG 5 HA 0.16 0.21 0.80 -0.75 4.34 4.76 2jrhA13 ARG 5 HB2 0.05 0.07 0.11 -0.04 1.90 2.09 2jrhA13 ARG 5 HB3 0.07 0.00 -0.07 -0.04 1.80 1.76 2jrhA13 ARG 5 HG2 0.08 -0.07 -0.14 -0.04 1.67 1.50 2jrhA13 ARG 5 HG3 0.06 0.06 -0.10 -0.04 1.67 1.65 2jrhA13 ARG 5 HD2 0.04 0.06 -0.06 -0.04 3.22 3.22 2jrhA13 ARG 5 HD3 0.05 -0.01 -0.09 -0.04 3.22 3.13 2jrhA13 ILE 6 H 0.18 0.49 0.32 -0.55 8.25 8.70 2jrhA13 ILE 6 HA -0.06 -0.03 1.01 -0.75 4.18 4.34 2jrhA13 ILE 6 HB 0.13 0.02 0.08 -0.04 1.89 2.08 2jrhA13 ILE 6 HG12 -0.09 -0.02 -0.12 -0.04 1.49 1.22 2jrhA13 ILE 6 HG13 -0.02 -0.01 -0.38 -0.04 1.21 0.76 2jrhA13 ILE 6 HG23 -0.59 0.02 -0.09 -0.04 0.93 0.23 2jrhA13 ILE 6 HD13 -0.28 -0.00 -0.07 -0.04 0.88 0.49 2jrhA13 LYS 7 H -0.16 0.30 0.34 -0.55 8.42 8.35 2jrhA13 LYS 7 HA 0.08 0.32 1.11 -0.75 4.32 5.07 2jrhA13 LYS 7 HB2 -0.06 0.05 0.15 -0.04 1.87 1.97 2jrhA13 LYS 7 HB3 0.02 0.02 0.01 -0.04 1.79 1.79 2jrhA13 LYS 7 HG2 0.02 -0.09 -0.24 -0.04 1.46 1.10 2jrhA13 LYS 7 HG3 -0.01 -0.04 -0.07 -0.04 1.46 1.30 2jrhA13 LYS 7 HD2 0.03 0.02 -0.09 -0.04 1.69 1.60 2jrhA13 LYS 7 HD3 0.05 -0.01 -0.12 -0.04 1.68 1.56 2jrhA13 LYS 7 HE2 0.02 -0.03 -0.08 -0.04 2.99 2.87 2jrhA13 LYS 7 HE3 0.01 0.01 -0.06 -0.04 2.99 2.90 2jrhA13 PHE 8 H 0.32 0.59 0.39 -0.55 8.34 9.09 2jrhA13 PHE 8 HA 0.02 0.36 1.06 -0.75 4.62 5.32 2jrhA13 PHE 8 HB2 0.35 -0.02 0.10 -0.04 3.15 3.53 2jrhA13 PHE 8 HB3 -0.02 0.02 -0.00 -0.04 3.06 3.01 2jrhA13 PHE 8 HD2 0.09 0.06 -0.07 -0.04 7.28 7.33 2jrhA13 PHE 8 HE2 0.07 -0.02 -0.10 -0.04 7.38 7.29 2jrhA13 PHE 8 HZ -0.06 -0.07 -0.10 -0.04 7.32 7.04 2jrhA13 GLU 9 H 0.04 0.32 0.35 -0.55 8.60 8.77 2jrhA13 GLU 9 HA 0.09 0.38 1.12 -0.75 4.29 5.12 2jrhA13 GLU 9 HB2 0.01 -0.00 -0.05 -0.04 2.09 2.00 2jrhA13 GLU 9 HB3 0.00 -0.09 0.06 -0.04 1.99 1.92 2jrhA13 GLU 9 HG2 0.03 0.15 -0.29 -0.04 2.34 2.19 2jrhA13 GLU 9 HG3 0.03 -0.03 -0.17 -0.04 2.34 2.12 2jrhA13 HIS 10 H 0.11 0.75 0.15 -0.55 8.41 8.88 2jrhA13 HIS 10 HA -0.10 0.19 0.92 -0.75 4.63 4.89 2jrhA13 HIS 10 HB2 -0.58 -0.00 -0.20 -0.04 3.26 2.44 2jrhA13 HIS 10 HB3 0.10 0.01 0.04 -0.04 3.20 3.30 2jrhA13 HIS 10 HD2 0.24 0.00 -0.06 -0.04 6.97 7.10 2jrhA13 HIS 10 HE1 0.01 -0.06 -0.06 -0.04 7.75 7.60 2jrhA13 ASN 11 H -0.17 0.22 0.15 -0.55 8.53 8.18 2jrhA13 ASN 11 HA -0.14 0.04 0.35 -0.75 4.76 4.26 2jrhA13 ASN 11 HB2 -0.45 -0.01 -0.22 -0.04 2.88 2.16 2jrhA13 ASN 11 HB3 -0.12 0.07 0.25 -0.04 2.79 2.96 2jrhA13 ASN 11 HD21 -0.13 0.03 0.02 -0.04 7.03 6.91 2jrhA13 ASN 11 HD22 -0.07 -0.00 0.04 -0.04 7.74 7.67 2jrhA13 GLY 12 H -0.03 0.06 -0.37 -0.55 8.43 7.54 2jrhA13 GLY 12 HA2 -0.01 -0.01 0.26 -0.51 4.01 3.74 2jrhA13 GLY 12 HA3 -0.01 0.16 0.62 -0.51 4.01 4.28 2jrhA13 GLU 13 H 0.02 0.32 -0.66 -0.55 8.60 7.73 2jrhA13 GLU 13 HA 0.04 0.02 0.45 -0.75 4.29 4.05 2jrhA13 GLU 13 HB2 0.05 0.07 0.11 -0.04 2.09 2.28 2jrhA13 GLU 13 HB3 0.12 -0.00 -0.02 -0.04 1.99 2.05 2jrhA13 GLU 13 HG2 0.08 0.06 0.05 -0.04 2.34 2.49 2jrhA13 GLU 13 HG3 0.05 -0.03 0.08 -0.04 2.34 2.39 2jrhA13 ARG 14 H 0.07 0.12 0.22 -0.55 8.46 8.32 2jrhA13 ARG 14 HA 0.11 0.29 1.05 -0.75 4.34 5.04 2jrhA13 ARG 14 HB2 0.06 -0.04 0.04 -0.04 1.90 1.91 2jrhA13 ARG 14 HB3 0.06 -0.00 0.00 -0.04 1.80 1.82 2jrhA13 ARG 14 HG2 0.04 0.04 -0.17 -0.04 1.67 1.54 2jrhA13 ARG 14 HG3 0.04 0.02 -0.02 -0.04 1.67 1.67 2jrhA13 ARG 14 HD2 0.02 -0.02 -0.06 -0.04 3.22 3.12 2jrhA13 ARG 14 HD3 0.01 0.01 -0.05 -0.04 3.22 3.16 2jrhA13 ARG 15 H 0.19 0.59 0.34 -0.55 8.46 9.03 2jrhA13 ARG 15 HA 0.13 0.13 0.90 -0.75 4.34 4.74 2jrhA13 ARG 15 HB2 0.34 0.05 -0.07 -0.04 1.90 2.18 2jrhA13 ARG 15 HB3 0.27 -0.05 -0.04 -0.04 1.80 1.93 2jrhA13 ARG 15 HG2 0.09 0.06 0.10 -0.04 1.67 1.88 2jrhA13 ARG 15 HG3 0.10 0.02 -0.08 -0.04 1.67 1.66 2jrhA13 ARG 15 HD2 -0.06 0.00 -0.06 -0.04 3.22 3.06 2jrhA13 ARG 15 HD3 0.08 -0.03 -0.15 -0.04 3.22 3.08 2jrhA13 ILE 16 H 0.11 0.21 0.14 -0.55 8.25 8.16 2jrhA13 ILE 16 HA 0.16 0.24 1.02 -0.75 4.18 4.84 2jrhA13 ILE 16 HB 0.07 -0.00 0.11 -0.04 1.89 2.03 2jrhA13 ILE 16 HG12 0.05 0.02 -0.10 -0.04 1.49 1.43 2jrhA13 ILE 16 HG13 0.08 0.03 -0.38 -0.04 1.21 0.90 2jrhA13 ILE 16 HG23 0.08 0.00 -0.18 -0.04 0.93 0.79 2jrhA13 ILE 16 HD13 0.06 0.00 -0.07 -0.04 0.88 0.83 2jrhA13 ILE 17 H 0.24 0.50 0.24 -0.55 8.25 8.69 2jrhA13 ILE 17 HA 0.10 0.15 0.96 -0.75 4.18 4.64 2jrhA13 ILE 17 HB 0.43 -0.01 0.06 -0.04 1.89 2.33 2jrhA13 ILE 17 HG12 0.04 0.04 -0.09 -0.04 1.49 1.44 2jrhA13 ILE 17 HG13 0.15 -0.11 -0.70 -0.04 1.21 0.51 2jrhA13 ILE 17 HG23 -0.02 0.00 -0.02 -0.04 0.93 0.85 2jrhA13 ILE 17 HD13 0.10 0.00 -0.11 -0.04 0.88 0.83 2jrhA13 ALA 18 H 0.05 0.16 0.15 -0.55 8.40 8.20 2jrhA13 ALA 18 HA 0.17 0.12 0.65 -0.75 4.34 4.52 2jrhA13 ALA 18 HB3 0.04 0.01 -0.01 -0.04 1.41 1.41 2jrhA13 PHE 19 H 0.24 0.21 0.07 -0.55 8.34 8.31 2jrhA13 PHE 19 HA 0.03 0.17 0.91 -0.75 4.62 4.98 2jrhA13 PHE 19 HB2 0.06 0.30 0.18 -0.04 3.15 3.65 2jrhA13 PHE 19 HB3 0.05 -0.06 -0.06 -0.04 3.06 2.94 2jrhA13 PHE 19 HD2 0.07 0.02 -0.23 -0.04 7.28 7.10 2jrhA13 PHE 19 HE2 0.07 -0.02 -0.12 -0.04 7.38 7.27 2jrhA13 PHE 19 HZ 0.00 0.02 -0.03 -0.04 7.32 7.27 2jrhA13 SER 20 H 0.04 0.21 0.12 -0.55 8.46 8.27 2jrhA13 SER 20 HA 0.06 0.01 0.77 -0.75 4.49 4.58 2jrhA13 SER 20 HB2 0.00 -0.00 0.08 -0.04 3.95 3.99 2jrhA13 SER 20 HB3 0.03 0.07 -0.00 -0.04 3.93 3.98 2jrhA13 ARG 21 H 0.06 0.01 0.21 -0.55 8.46 8.18 2jrhA13 ARG 21 HA 0.07 -0.03 0.37 -0.75 4.34 4.00 2jrhA13 ARG 21 HB2 0.04 -0.04 0.17 -0.04 1.90 2.03 2jrhA13 ARG 21 HB3 0.04 0.09 0.06 -0.04 1.80 1.95 2jrhA13 ARG 21 HG2 0.05 -0.18 0.05 -0.04 1.67 1.55 2jrhA13 ARG 21 HG3 0.06 0.00 -0.05 -0.04 1.67 1.64 2jrhA13 ARG 21 HD2 0.03 -0.06 0.03 -0.04 3.22 3.19 2jrhA13 ARG 21 HD3 0.03 0.04 0.03 -0.04 3.22 3.27 2jrhA13 PRO 22 HA 0.04 -0.04 0.39 -0.51 4.44 4.32 2jrhA13 PRO 22 HB2 0.04 0.03 0.02 -0.04 2.28 2.32 2jrhA13 PRO 22 HB3 0.03 0.02 0.08 -0.04 2.02 2.11 2jrhA13 PRO 22 HG2 0.02 0.04 0.09 -0.04 2.03 2.14 2jrhA13 PRO 22 HG3 0.02 0.03 0.06 -0.04 2.03 2.11 2jrhA13 PRO 22 HD2 0.03 0.07 0.19 -0.04 3.68 3.93 2jrhA13 PRO 22 HD3 0.03 0.17 0.41 -0.04 3.65 4.22 2jrhA13 VAL 23 H 0.06 0.06 0.11 -0.55 8.24 7.92 2jrhA13 VAL 23 HA 0.12 0.19 0.50 -0.75 4.13 4.19 2jrhA13 VAL 23 HB 0.09 0.03 -0.07 -0.04 2.12 2.14 2jrhA13 VAL 23 HG13 0.03 -0.01 -0.06 -0.04 0.97 0.88 2jrhA13 VAL 23 HG23 0.01 -0.01 -0.14 -0.04 0.95 0.78 2jrhA13 LYS 24 H 0.11 0.21 0.18 -0.55 8.42 8.37 2jrhA13 LYS 24 HA 0.08 0.20 0.97 -0.75 4.32 4.81 2jrhA13 LYS 24 HB2 0.08 -0.01 0.18 -0.04 1.87 2.08 2jrhA13 LYS 24 HB3 0.07 -0.12 0.07 -0.04 1.79 1.77 2jrhA13 LYS 24 HG2 0.06 0.21 -0.20 -0.04 1.46 1.49 2jrhA13 LYS 24 HG3 0.06 0.04 -0.00 -0.04 1.46 1.52 2jrhA13 LYS 24 HD2 0.05 -0.07 0.03 -0.04 1.69 1.66 2jrhA13 LYS 24 HD3 0.05 0.08 -0.02 -0.04 1.68 1.76 2jrhA13 LYS 24 HE2 0.04 0.02 -0.09 -0.04 2.99 2.92 2jrhA13 LYS 24 HE3 0.04 0.08 -0.06 -0.04 2.99 3.01 2jrhA13 TYR 25 H 0.15 0.24 0.13 -0.55 8.29 8.27 2jrhA13 TYR 25 HA -0.02 0.12 0.35 -0.75 4.56 4.25 2jrhA13 TYR 25 HB2 -0.02 0.02 0.02 -0.04 3.06 3.04 2jrhA13 TYR 25 HB3 -0.02 -0.01 0.05 -0.04 2.98 2.97 2jrhA13 TYR 25 HD2 -0.03 0.01 -0.15 -0.04 7.15 6.94 2jrhA13 TYR 25 HE2 -0.03 0.09 -0.14 -0.04 6.85 6.73 2jrhA13 GLU 26 H 0.09 0.07 -0.20 -0.55 8.60 8.02 2jrhA13 GLU 26 HA -0.16 0.13 0.39 -0.75 4.29 3.90 2jrhA13 GLU 26 HB2 0.07 -0.06 0.09 -0.04 2.09 2.15 2jrhA13 GLU 26 HB3 0.11 0.10 -0.08 -0.04 1.99 2.08 2jrhA13 GLU 26 HG2 0.08 0.08 0.01 -0.04 2.34 2.46 2jrhA13 GLU 26 HG3 -0.02 0.04 0.04 -0.04 2.34 2.36 2jrhA13 ASP 27 H 0.06 0.04 -0.23 -0.55 8.40 7.72 2jrhA13 ASP 27 HA 0.12 0.12 0.45 -0.75 4.63 4.57 2jrhA13 ASP 27 HB2 0.12 -0.02 0.18 -0.04 2.71 2.95 2jrhA13 ASP 27 HB3 0.15 0.06 0.00 -0.04 2.70 2.88 2jrhA13 VAL 28 H 0.03 0.53 -0.05 -0.55 8.24 8.19 2jrhA13 VAL 28 HA 0.18 0.09 0.43 -0.75 4.13 4.07 2jrhA13 VAL 28 HB -0.13 -0.02 0.06 -0.04 2.12 1.98 2jrhA13 VAL 28 HG13 -0.24 0.01 -0.10 -0.04 0.97 0.60 2jrhA13 VAL 28 HG23 -0.31 -0.03 -0.05 -0.04 0.95 0.52 2jrhA13 GLU 29 H -0.29 0.62 -0.08 -0.55 8.60 8.30 2jrhA13 GLU 29 HA -0.20 0.03 0.38 -0.75 4.29 3.74 2jrhA13 GLU 29 HB2 -1.06 -0.03 0.10 -0.04 2.09 1.06 2jrhA13 GLU 29 HB3 -0.54 0.02 0.13 -0.04 1.99 1.55 2jrhA13 GLU 29 HG2 -0.24 0.01 -0.14 -0.04 2.34 1.92 2jrhA13 GLU 29 HG3 -0.27 -0.01 0.02 -0.04 2.34 2.04 2jrhA13 HIS 30 H -0.10 0.45 -0.23 -0.55 8.41 7.99 2jrhA13 HIS 30 HA -0.05 0.03 0.40 -0.75 4.63 4.26 2jrhA13 HIS 30 HB2 -0.03 0.18 0.23 -0.04 3.26 3.61 2jrhA13 HIS 30 HB3 -0.03 -0.01 -0.03 -0.04 3.20 3.09 2jrhA13 HIS 30 HD2 -0.03 0.00 0.02 -0.04 6.97 6.92 2jrhA13 HIS 30 HE1 -0.01 -0.04 -0.01 -0.04 7.75 7.65 2jrhA13 LYS 31 H 0.08 0.49 -0.20 -0.55 8.42 8.23 2jrhA13 LYS 31 HA 0.00 0.03 0.42 -0.75 4.32 4.02 2jrhA13 LYS 31 HB2 0.11 0.23 0.20 -0.04 1.87 2.36 2jrhA13 LYS 31 HB3 0.12 0.01 0.08 -0.04 1.79 1.96 2jrhA13 LYS 31 HG2 -0.04 -0.02 0.04 -0.04 1.46 1.39 2jrhA13 LYS 31 HG3 -0.01 -0.02 0.03 -0.04 1.46 1.42 2jrhA13 LYS 31 HD2 -0.06 -0.03 -0.02 -0.04 1.69 1.55 2jrhA13 LYS 31 HD3 0.04 0.00 -0.07 -0.04 1.68 1.61 2jrhA13 LYS 31 HE2 -0.11 0.01 -0.02 -0.04 2.99 2.82 2jrhA13 LYS 31 HE3 -0.09 -0.00 -0.01 -0.04 2.99 2.85 2jrhA13 VAL 32 H -0.03 0.68 -0.07 -0.55 8.24 8.27 2jrhA13 VAL 32 HA -0.19 0.01 0.38 -0.75 4.13 3.58 2jrhA13 VAL 32 HB -0.07 0.05 0.07 -0.04 2.12 2.13 2jrhA13 VAL 32 HG13 -0.04 -0.01 -0.12 -0.04 0.97 0.75 2jrhA13 VAL 32 HG23 -0.47 -0.04 -0.01 -0.04 0.95 0.39 2jrhA13 THR 33 H -0.03 0.54 -0.23 -0.55 8.28 8.02 2jrhA13 THR 33 HA 0.02 0.09 0.38 -0.75 4.39 4.13 2jrhA13 THR 33 HB 0.02 0.07 0.11 -0.04 4.32 4.47 2jrhA13 THR 33 HG23 0.01 0.00 -0.10 -0.04 1.22 1.09 2jrhA13 THR 34 H -0.01 0.42 -0.28 -0.55 8.28 7.87 2jrhA13 THR 34 HA -0.02 0.02 0.46 -0.75 4.39 4.10 2jrhA13 THR 34 HB -0.05 0.05 0.10 -0.04 4.32 4.38 2jrhA13 THR 34 HG23 -0.04 -0.02 -0.03 -0.04 1.22 1.09 2jrhA13 VAL 35 H -0.12 0.54 -0.08 -0.55 8.24 8.03 2jrhA13 VAL 35 HA -0.20 0.00 0.39 -0.75 4.13 3.57 2jrhA13 VAL 35 HB -0.60 0.02 0.12 -0.04 2.12 1.62 2jrhA13 VAL 35 HG13 -0.57 -0.02 -0.12 -0.04 0.97 0.23 2jrhA13 VAL 35 HG23 -0.20 -0.05 -0.01 -0.04 0.95 0.65 2jrhA13 PHE 36 H -0.13 0.49 -0.09 -0.55 8.34 8.06 2jrhA13 PHE 36 HA -0.12 0.08 0.60 -0.75 4.62 4.42 2jrhA13 PHE 36 HB2 -0.22 0.11 -0.01 -0.04 3.15 2.98 2jrhA13 PHE 36 HB3 -0.55 -0.07 -0.03 -0.04 3.06 2.37 2jrhA13 PHE 36 HD2 -0.20 0.11 -0.04 -0.04 7.28 7.11 2jrhA13 PHE 36 HE2 -0.20 -0.03 -0.11 -0.04 7.38 7.00 2jrhA13 PHE 36 HZ 0.07 -0.02 -0.14 -0.04 7.32 7.19 2jrhA13 GLY 37 H 0.01 0.23 -0.32 -0.55 8.43 7.81 2jrhA13 GLY 37 HA2 0.01 -0.00 0.31 -0.51 4.01 3.82 2jrhA13 GLY 37 HA3 0.03 0.11 0.77 -0.51 4.01 4.41 2jrhA13 GLN 38 H 0.02 0.20 0.16 -0.55 8.47 8.31 2jrhA13 GLN 38 HA 0.01 0.06 0.69 -0.75 4.36 4.36 2jrhA13 GLN 38 HB2 0.01 -0.05 0.07 -0.04 2.15 2.14 2jrhA13 GLN 38 HB3 0.01 0.06 -0.05 -0.04 2.02 2.00 2jrhA13 GLN 38 HG2 0.01 -0.00 -0.07 -0.04 2.40 2.30 2jrhA13 GLN 38 HG3 0.01 -0.02 0.04 -0.04 2.39 2.38 2jrhA13 GLN 38 HE21 0.01 0.01 -0.01 -0.04 6.97 6.93 2jrhA13 GLN 38 HE22 0.01 -0.01 -0.03 -0.04 7.69 7.62 2jrhA13 PRO 39 HA 0.01 0.06 0.42 -0.51 4.44 4.41 2jrhA13 PRO 39 HB2 0.00 0.02 -0.03 -0.04 2.28 2.23 2jrhA13 PRO 39 HB3 0.01 0.05 0.08 -0.04 2.02 2.12 2jrhA13 PRO 39 HG2 0.01 -0.13 0.10 -0.04 2.03 1.98 2jrhA13 PRO 39 HG3 0.01 0.06 0.07 -0.04 2.03 2.13 2jrhA13 PRO 39 HD2 0.02 0.06 0.25 -0.04 3.68 3.97 2jrhA13 PRO 39 HD3 0.02 0.13 0.29 -0.04 3.65 4.04 2jrhA13 LEU 40 H -0.00 0.21 0.19 -0.55 8.37 8.22 2jrhA13 LEU 40 HA -0.00 0.14 0.83 -0.75 4.35 4.56 2jrhA13 LEU 40 HB2 -0.01 0.10 0.01 -0.04 1.64 1.70 2jrhA13 LEU 40 HB3 -0.04 -0.02 -0.17 -0.04 1.64 1.36 2jrhA13 LEU 40 HG -0.00 -0.01 -0.60 -0.04 1.64 0.98 2jrhA13 LEU 40 HD13 -0.12 0.05 -0.33 -0.04 0.93 0.49 2jrhA13 LEU 40 HD23 -0.01 0.02 -0.33 -0.04 0.89 0.52 2jrhA13 ASP 41 H -0.01 0.55 0.20 -0.55 8.40 8.58 2jrhA13 ASP 41 HA -0.03 0.13 0.90 -0.75 4.63 4.88 2jrhA13 ASP 41 HB2 -0.05 0.09 0.05 -0.04 2.71 2.76 2jrhA13 ASP 41 HB3 -0.17 0.01 -0.12 -0.04 2.70 2.38 2jrhA13 LEU 42 H -0.01 0.17 0.14 -0.55 8.37 8.11 2jrhA13 LEU 42 HA 0.06 0.12 0.61 -0.75 4.35 4.39 2jrhA13 LEU 42 HB2 0.09 0.07 0.25 -0.04 1.64 2.01 2jrhA13 LEU 42 HB3 0.12 -0.02 -0.02 -0.04 1.64 1.68 2jrhA13 LEU 42 HG 0.04 0.02 -0.01 -0.04 1.64 1.64 2jrhA13 LEU 42 HD13 0.07 -0.02 -0.01 -0.04 0.93 0.94 2jrhA13 LEU 42 HD23 0.13 0.02 -0.15 -0.04 0.89 0.85 2jrhA13 HIS 43 H 0.12 0.40 0.16 -0.55 8.41 8.55 2jrhA13 HIS 43 HA 0.06 0.08 0.95 -0.75 4.63 4.96 2jrhA13 HIS 43 HB2 0.01 0.15 0.19 -0.04 3.26 3.57 2jrhA13 HIS 43 HB3 0.01 -0.04 0.02 -0.04 3.20 3.14 2jrhA13 HIS 43 HD2 0.01 0.01 -0.08 -0.04 6.97 6.87 2jrhA13 HIS 43 HE1 0.02 -0.02 -0.12 -0.04 7.75 7.58 2jrhA13 TYR 44 H 0.29 0.48 0.27 -0.55 8.29 8.77 2jrhA13 TYR 44 HA 0.00 0.17 1.03 -0.75 4.56 5.01 2jrhA13 TYR 44 HB2 0.00 -0.05 -0.05 -0.04 3.06 2.92 2jrhA13 TYR 44 HB3 0.02 0.13 0.16 -0.04 2.98 3.26 2jrhA13 TYR 44 HD2 -0.03 -0.09 -0.20 -0.04 7.15 6.79 2jrhA13 TYR 44 HE2 -0.03 -0.04 -0.10 -0.04 6.85 6.64 2jrhA13 MET 45 H -0.49 0.57 0.29 -0.55 8.47 8.29 2jrhA13 MET 45 HA -0.15 0.17 1.06 -0.75 4.52 4.84 2jrhA13 MET 45 HB2 -0.14 0.00 -0.19 -0.04 2.15 1.79 2jrhA13 MET 45 HB3 -0.14 -0.02 -0.19 -0.04 2.03 1.64 2jrhA13 MET 45 HG2 -0.12 -0.01 -0.06 -0.04 2.63 2.39 2jrhA13 MET 45 HG3 -0.22 0.14 0.19 -0.04 2.56 2.63 2jrhA13 MET 45 HE3 -0.08 0.05 -0.11 -0.04 2.10 1.91 2jrhA13 ASN 46 H -0.11 0.36 0.21 -0.55 8.53 8.44 2jrhA13 ASN 46 HA -0.22 0.13 0.62 -0.75 4.76 4.53 2jrhA13 ASN 46 HB2 0.14 -0.00 0.10 -0.04 2.88 3.08 2jrhA13 ASN 46 HB3 0.01 -0.11 0.13 -0.04 2.79 2.78 2jrhA13 ASN 46 HD21 0.06 -0.04 -0.00 -0.04 7.03 7.01 2jrhA13 ASN 46 HD22 0.04 0.04 -0.01 -0.04 7.74 7.77 2jrhA13 ASN 47 H -0.07 0.01 -0.04 -0.55 8.53 7.89 2jrhA13 ASN 47 HA -0.06 0.17 0.40 -0.75 4.76 4.52 2jrhA13 ASN 47 HB2 -0.03 0.11 -0.31 -0.04 2.88 2.61 2jrhA13 ASN 47 HB3 -0.02 -0.14 0.07 -0.04 2.79 2.65 2jrhA13 ASN 47 HD21 -0.02 0.00 0.01 -0.04 7.03 6.99 2jrhA13 ASN 47 HD22 -0.02 -0.01 0.02 -0.04 7.74 7.69 2jrhA13 GLU 48 H -0.02 0.03 0.17 -0.55 8.60 8.24 2jrhA13 GLU 48 HA -0.03 0.28 0.89 -0.75 4.29 4.68 2jrhA13 GLU 48 HB2 -0.01 -0.04 0.08 -0.04 2.09 2.08 2jrhA13 GLU 48 HB3 -0.02 0.03 0.05 -0.04 1.99 2.02 2jrhA13 GLU 48 HG2 -0.02 0.06 -0.02 -0.04 2.34 2.33 2jrhA13 GLU 48 HG3 -0.02 -0.05 -0.21 -0.04 2.34 2.02 2jrhA13 LEU 49 H -0.02 -0.11 0.17 -0.55 8.37 7.86 2jrhA13 LEU 49 HA -0.01 0.24 0.91 -0.75 4.35 4.74 2jrhA13 LEU 49 HB2 0.01 -0.04 0.07 -0.04 1.64 1.64 2jrhA13 LEU 49 HB3 0.03 -0.02 -0.01 -0.04 1.64 1.59 2jrhA13 LEU 49 HG 0.01 0.00 -0.01 -0.04 1.64 1.60 2jrhA13 LEU 49 HD13 0.02 -0.02 -0.07 -0.04 0.93 0.83 2jrhA13 LEU 49 HD23 0.00 0.01 0.01 -0.04 0.89 0.87 2jrhA13 SER 50 H -0.01 0.21 0.17 -0.55 8.46 8.28 2jrhA13 SER 50 HA 0.01 0.25 1.11 -0.75 4.49 5.10 2jrhA13 SER 50 HB2 -0.12 0.01 -0.08 -0.04 3.95 3.71 2jrhA13 SER 50 HB3 -0.09 -0.03 0.07 -0.04 3.93 3.84 2jrhA13 ILE 51 H 0.22 0.87 0.37 -0.55 8.25 9.15 2jrhA13 ILE 51 HA 0.09 0.15 0.96 -0.75 4.18 4.61 2jrhA13 ILE 51 HB 0.12 -0.02 0.03 -0.04 1.89 1.98 2jrhA13 ILE 51 HG12 0.04 0.02 -0.10 -0.04 1.49 1.41 2jrhA13 ILE 51 HG13 0.12 -0.07 -0.45 -0.04 1.21 0.76 2jrhA13 ILE 51 HG23 -0.02 -0.00 -0.10 -0.04 0.93 0.77 2jrhA13 ILE 51 HD13 0.13 -0.00 -0.09 -0.04 0.88 0.88 2jrhA13 LEU 52 H 0.07 0.17 0.14 -0.55 8.37 8.20 2jrhA13 LEU 52 HA 0.08 0.17 0.72 -0.75 4.35 4.57 2jrhA13 LEU 52 HB2 0.03 -0.01 0.17 -0.04 1.64 1.79 2jrhA13 LEU 52 HB3 -0.01 -0.02 -0.04 -0.04 1.64 1.53 2jrhA13 LEU 52 HG 0.09 0.00 -0.05 -0.04 1.64 1.64 2jrhA13 LEU 52 HD13 0.00 0.00 -0.02 -0.04 0.93 0.88 2jrhA13 LEU 52 HD23 -0.21 0.04 -0.02 -0.04 0.89 0.66 2jrhA13 LEU 53 H 0.05 0.43 0.22 -0.55 8.37 8.53 2jrhA13 LEU 53 HA -0.07 -0.01 0.65 -0.75 4.35 4.16 2jrhA13 LEU 53 HB2 0.10 0.11 0.14 -0.04 1.64 1.95 2jrhA13 LEU 53 HB3 0.14 -0.06 0.02 -0.04 1.64 1.69 2jrhA13 LEU 53 HG 0.05 0.03 -0.11 -0.04 1.64 1.56 2jrhA13 LEU 53 HD13 -0.12 -0.00 -0.22 -0.04 0.93 0.55 2jrhA13 LEU 53 HD23 -0.02 0.01 -0.24 -0.04 0.89 0.60 2jrhA13 LYS 54 H -0.14 0.21 0.19 -0.55 8.42 8.12 2jrhA13 LYS 54 HA -0.01 0.21 0.78 -0.75 4.32 4.55 2jrhA13 LYS 54 HB2 -0.05 0.03 -0.11 -0.04 1.87 1.70 2jrhA13 LYS 54 HB3 -0.05 -0.01 0.16 -0.04 1.79 1.85 2jrhA13 LYS 54 HG2 0.02 -0.01 0.09 -0.04 1.46 1.51 2jrhA13 LYS 54 HG3 0.02 0.11 -0.05 -0.04 1.46 1.49 2jrhA13 LYS 54 HD2 -0.02 0.01 -0.07 -0.04 1.69 1.57 2jrhA13 LYS 54 HD3 -0.02 -0.01 -0.01 -0.04 1.68 1.60 2jrhA13 LYS 54 HE2 -0.00 -0.01 0.01 -0.04 2.99 2.95 2jrhA13 LYS 54 HE3 0.00 0.01 0.02 -0.04 2.99 2.98 2jrhA13 ASN 55 H -0.55 0.19 0.09 -0.55 8.53 7.70 2jrhA13 ASN 55 HA -0.41 0.15 0.46 -0.75 4.76 4.20 2jrhA13 ASN 55 HB2 -0.16 0.08 -0.33 -0.04 2.88 2.43 2jrhA13 ASN 55 HB3 -0.16 -0.23 0.01 -0.04 2.79 2.36 2jrhA13 ASN 55 HD21 -0.09 0.11 0.06 -0.04 7.03 7.08 2jrhA13 ASN 55 HD22 -0.06 0.01 0.10 -0.04 7.74 7.75 2jrhA13 GLN 56 H -0.19 0.27 0.18 -0.55 8.47 8.18 2jrhA13 GLN 56 HA -0.13 0.07 0.45 -0.75 4.36 4.00 2jrhA13 GLN 56 HB2 -0.02 -0.00 0.18 -0.04 2.15 2.26 2jrhA13 GLN 56 HB3 -0.05 0.07 0.10 -0.04 2.02 2.10 2jrhA13 GLN 56 HG2 -0.01 0.10 0.01 -0.04 2.40 2.46 2jrhA13 GLN 56 HG3 -0.02 -0.04 0.09 -0.04 2.39 2.38 2jrhA13 GLN 56 HE21 0.03 0.00 0.00 -0.04 6.97 6.97 2jrhA13 GLN 56 HE22 0.07 0.02 0.07 -0.04 7.69 7.80 2jrhA13 ASP 57 H -0.12 0.09 -0.19 -0.55 8.40 7.63 2jrhA13 ASP 57 HA -0.07 0.12 0.37 -0.75 4.63 4.30 2jrhA13 ASP 57 HB2 -0.07 -0.02 0.09 -0.04 2.71 2.67 2jrhA13 ASP 57 HB3 -0.08 0.07 -0.05 -0.04 2.70 2.60 2jrhA13 ASP 58 H -0.15 0.11 -0.27 -0.55 8.40 7.54 2jrhA13 ASP 58 HA -0.12 0.10 0.37 -0.75 4.63 4.23 2jrhA13 ASP 58 HB2 -0.18 0.01 0.16 -0.04 2.71 2.67 2jrhA13 ASP 58 HB3 -0.14 0.07 -0.05 -0.04 2.70 2.54 2jrhA13 LEU 59 H -0.15 0.23 -0.24 -0.55 8.37 7.67 2jrhA13 LEU 59 HA -0.13 0.08 0.40 -0.75 4.35 3.95 2jrhA13 LEU 59 HB2 -0.03 -0.03 0.08 -0.04 1.64 1.61 2jrhA13 LEU 59 HB3 -0.04 0.08 0.08 -0.04 1.64 1.73 2jrhA13 LEU 59 HG -0.03 0.02 -0.10 -0.04 1.64 1.49 2jrhA13 LEU 59 HD13 0.00 0.01 -0.06 -0.04 0.93 0.84 2jrhA13 LEU 59 HD23 0.04 -0.01 -0.13 -0.04 0.89 0.75 2jrhA13 ASP 60 H -0.08 0.59 -0.08 -0.55 8.40 8.29 2jrhA13 ASP 60 HA -0.04 0.03 0.41 -0.75 4.63 4.27 2jrhA13 ASP 60 HB2 -0.05 0.10 0.14 -0.04 2.71 2.86 2jrhA13 ASP 60 HB3 -0.04 0.05 -0.02 -0.04 2.70 2.65 2jrhA13 LYS 61 H -0.09 0.51 -0.22 -0.55 8.42 8.06 2jrhA13 LYS 61 HA -0.05 0.03 0.41 -0.75 4.32 3.96 2jrhA13 LYS 61 HB2 -0.08 0.14 0.14 -0.04 1.87 2.03 2jrhA13 LYS 61 HB3 -0.10 0.04 -0.01 -0.04 1.79 1.68 2jrhA13 LYS 61 HG2 -0.04 -0.01 0.04 -0.04 1.46 1.40 2jrhA13 LYS 61 HG3 -0.05 -0.01 -0.01 -0.04 1.46 1.35 2jrhA13 LYS 61 HD2 -0.05 -0.00 -0.13 -0.04 1.69 1.46 2jrhA13 LYS 61 HD3 -0.03 -0.00 0.00 -0.04 1.68 1.61 2jrhA13 LYS 61 HE2 -0.03 -0.01 -0.03 -0.04 2.99 2.88 2jrhA13 LYS 61 HE3 -0.04 -0.00 -0.07 -0.04 2.99 2.85 2jrhA13 ALA 62 H -0.15 0.37 -0.29 -0.55 8.40 7.78 2jrhA13 ALA 62 HA -0.13 0.03 0.38 -0.75 4.34 3.86 2jrhA13 ALA 62 HB3 -0.33 0.03 0.04 -0.04 1.41 1.11 2jrhA13 ILE 63 H -0.06 0.34 -0.33 -0.55 8.25 7.65 2jrhA13 ILE 63 HA -0.01 0.07 0.39 -0.75 4.18 3.88 2jrhA13 ILE 63 HB -0.02 0.13 0.13 -0.04 1.89 2.09 2jrhA13 ILE 63 HG12 -0.01 -0.02 -0.03 -0.04 1.49 1.39 2jrhA13 ILE 63 HG13 -0.04 0.15 0.07 -0.04 1.21 1.35 2jrhA13 ILE 63 HG23 -0.00 -0.01 -0.08 -0.04 0.93 0.80 2jrhA13 ILE 63 HD13 -0.02 -0.04 -0.11 -0.04 0.88 0.68 2jrhA13 ASP 64 H -0.03 0.43 -0.14 -0.55 8.40 8.11 2jrhA13 ASP 64 HA -0.01 0.03 0.36 -0.75 4.63 4.26 2jrhA13 ASP 64 HB2 -0.02 0.04 0.15 -0.04 2.71 2.83 2jrhA13 ASP 64 HB3 -0.02 0.08 0.09 -0.04 2.70 2.80 2jrhA13 ILE 65 H -0.01 0.38 -0.25 -0.55 8.25 7.83 2jrhA13 ILE 65 HA 0.00 0.03 0.43 -0.75 4.18 3.89 2jrhA13 ILE 65 HB 0.02 0.10 0.08 -0.04 1.89 2.06 2jrhA13 ILE 65 HG12 0.00 -0.04 0.01 -0.04 1.49 1.42 2jrhA13 ILE 65 HG13 -0.01 0.07 0.08 -0.04 1.21 1.31 2jrhA13 ILE 65 HG23 0.03 -0.02 -0.01 -0.04 0.93 0.88 2jrhA13 ILE 65 HD13 -0.00 -0.01 -0.09 -0.04 0.88 0.74 2jrhA13 LEU 66 H 0.01 0.42 -0.20 -0.55 8.37 8.04 2jrhA13 LEU 66 HA 0.02 0.00 0.41 -0.75 4.35 4.02 2jrhA13 LEU 66 HB2 0.02 0.08 0.10 -0.04 1.64 1.81 2jrhA13 LEU 66 HB3 0.01 0.04 0.04 -0.04 1.64 1.69 2jrhA13 LEU 66 HG 0.02 0.07 -0.18 -0.04 1.64 1.50 2jrhA13 LEU 66 HD13 0.04 -0.03 -0.20 -0.04 0.93 0.70 2jrhA13 LEU 66 HD23 0.02 -0.02 -0.17 -0.04 0.89 0.68 2jrhA13 ASP 67 H 0.00 0.67 -0.11 -0.55 8.40 8.41 2jrhA13 ASP 67 HA 0.01 0.05 0.31 -0.75 4.63 4.24 2jrhA13 ASP 67 HB2 0.00 0.10 0.13 -0.04 2.71 2.90 2jrhA13 ASP 67 HB3 0.00 -0.05 -0.05 -0.04 2.70 2.56 2jrhA13 ARG 68 H 0.00 0.27 -0.48 -0.55 8.46 7.70 2jrhA13 ARG 68 HA 0.00 0.01 0.47 -0.75 4.34 4.08 2jrhA13 ARG 68 HB2 0.00 0.15 0.17 -0.04 1.90 2.18 2jrhA13 ARG 68 HB3 0.00 -0.08 -0.01 -0.04 1.80 1.68 2jrhA13 ARG 68 HG2 0.00 -0.07 0.04 -0.04 1.67 1.61 2jrhA13 ARG 68 HG3 0.00 -0.02 0.01 -0.04 1.67 1.63 2jrhA13 ARG 68 HD2 -0.00 -0.08 -0.01 -0.04 3.22 3.08 2jrhA13 ARG 68 HD3 -0.00 0.23 -0.00 -0.04 3.22 3.41 2jrhA13 SER 69 H 0.01 0.37 -0.27 -0.55 8.46 8.02 2jrhA13 SER 69 HA 0.01 0.02 0.83 -0.75 4.49 4.59 2jrhA13 SER 69 HB2 0.01 0.04 0.10 -0.04 3.95 4.06 2jrhA13 SER 69 HB3 0.01 0.05 0.25 -0.04 3.93 4.20 2jrhA13 SER 70 H 0.01 0.18 0.15 -0.55 8.46 8.25 2jrhA13 SER 70 HA 0.01 0.18 0.39 -0.75 4.49 4.31 2jrhA13 SER 70 HB2 0.01 0.04 0.13 -0.04 3.95 4.09 2jrhA13 SER 70 HB3 0.00 -0.09 0.10 -0.04 3.93 3.90 2jrhA13 SER 71 H 0.00 -0.02 -0.13 -0.55 8.46 7.77 2jrhA13 SER 71 HA 0.00 0.04 0.37 -0.75 4.49 4.15 2jrhA13 SER 71 HB2 0.00 0.00 0.02 -0.04 3.95 3.93 2jrhA13 SER 71 HB3 0.00 -0.03 0.09 -0.04 3.93 3.95 2jrhA13 MET 72 H 0.01 0.06 -0.41 -0.55 8.47 7.58 2jrhA13 MET 72 HA 0.00 -0.03 0.58 -0.75 4.52 4.33 2jrhA13 MET 72 HB2 0.01 -0.08 0.12 -0.04 2.15 2.15 2jrhA13 MET 72 HB3 0.01 0.09 -0.01 -0.04 2.03 2.08 2jrhA13 MET 72 HG2 0.01 0.08 0.09 -0.04 2.63 2.77 2jrhA13 MET 72 HG3 0.00 -0.04 0.06 -0.04 2.56 2.54 2jrhA13 MET 72 HE3 0.01 -0.00 0.08 -0.04 2.10 2.14 2jrhA13 LYS 73 H 0.01 -0.04 0.22 -0.55 8.42 8.06 2jrhA13 LYS 73 HA 0.02 0.22 0.76 -0.75 4.32 4.55 2jrhA13 LYS 73 HB2 0.01 -0.06 0.03 -0.04 1.87 1.82 2jrhA13 LYS 73 HB3 0.02 -0.06 -0.03 -0.04 1.79 1.68 2jrhA13 LYS 73 HG2 0.02 -0.05 0.05 -0.04 1.46 1.44 2jrhA13 LYS 73 HG3 0.01 0.37 -0.23 -0.04 1.46 1.56 2jrhA13 LYS 73 HD2 0.01 0.03 -0.07 -0.04 1.69 1.63 2jrhA13 LYS 73 HD3 0.02 -0.09 -0.03 -0.04 1.68 1.53 2jrhA13 LYS 73 HE2 0.01 -0.09 -0.01 -0.04 2.99 2.86 2jrhA13 LYS 73 HE3 0.01 -0.01 0.00 -0.04 2.99 2.95 2jrhA13 SER 74 H 0.01 -0.01 0.22 -0.55 8.46 8.14 2jrhA13 SER 74 HA 0.01 0.43 0.97 -0.75 4.49 5.15 2jrhA13 SER 74 HB2 -0.00 -0.06 0.10 -0.04 3.95 3.94 2jrhA13 SER 74 HB3 0.02 -0.01 0.01 -0.04 3.93 3.91 2jrhA13 LEU 75 H -0.03 0.18 0.34 -0.55 8.37 8.32 2jrhA13 LEU 75 HA 0.04 0.19 0.90 -0.75 4.35 4.72 2jrhA13 LEU 75 HB2 -0.06 -0.08 0.15 -0.04 1.64 1.62 2jrhA13 LEU 75 HB3 0.12 -0.00 -0.06 -0.04 1.64 1.66 2jrhA13 LEU 75 HG 0.03 0.09 -0.26 -0.04 1.64 1.45 2jrhA13 LEU 75 HD13 -0.02 -0.01 -0.11 -0.04 0.93 0.75 2jrhA13 LEU 75 HD23 0.12 0.00 -0.12 -0.04 0.89 0.85 2jrhA13 ARG 76 H -0.10 0.20 0.12 -0.55 8.46 8.12 2jrhA13 ARG 76 HA -0.12 0.16 0.67 -0.75 4.34 4.31 2jrhA13 ARG 76 HB2 -0.23 0.09 0.29 -0.04 1.90 2.00 2jrhA13 ARG 76 HB3 -0.17 0.01 0.16 -0.04 1.80 1.76 2jrhA13 ARG 76 HG2 -0.07 -0.03 -0.08 -0.04 1.67 1.45 2jrhA13 ARG 76 HG3 -0.09 0.03 0.05 -0.04 1.67 1.62 2jrhA13 ARG 76 HD2 -0.07 0.02 0.00 -0.04 3.22 3.14 2jrhA13 ARG 76 HD3 -0.09 -0.01 -0.01 -0.04 3.22 3.07 2jrhA13 ILE 77 H -0.19 0.64 0.22 -0.55 8.25 8.37 2jrhA13 ILE 77 HA -0.06 0.08 0.99 -0.75 4.18 4.43 2jrhA13 ILE 77 HB -0.42 0.06 0.10 -0.04 1.89 1.59 2jrhA13 ILE 77 HG12 0.19 -0.04 -0.22 -0.04 1.49 1.38 2jrhA13 ILE 77 HG13 -0.13 0.03 -0.26 -0.04 1.21 0.81 2jrhA13 ILE 77 HG23 0.07 0.02 -0.25 -0.04 0.93 0.73 2jrhA13 ILE 77 HD13 -0.15 -0.02 -0.11 -0.04 0.88 0.55 2jrhA13 LEU 78 H -0.02 0.53 0.38 -0.55 8.37 8.71 2jrhA13 LEU 78 HA -0.01 0.08 0.99 -0.75 4.35 4.66 2jrhA13 LEU 78 HB2 -0.01 -0.02 0.14 -0.04 1.64 1.71 2jrhA13 LEU 78 HB3 -0.01 0.02 0.00 -0.04 1.64 1.62 2jrhA13 LEU 78 HG -0.08 0.01 -0.13 -0.04 1.64 1.40 2jrhA13 LEU 78 HD13 -0.06 -0.01 -0.06 -0.04 0.93 0.76 2jrhA13 LEU 78 HD23 -0.04 0.01 -0.10 -0.04 0.89 0.72 2jrhA13 LEU 79 H -0.02 0.35 0.32 -0.55 8.37 8.47 2jrhA13 LEU 79 HA 0.03 0.20 1.05 -0.75 4.35 4.87 2jrhA13 LEU 79 HB2 -0.10 0.03 -0.06 -0.04 1.64 1.46 2jrhA13 LEU 79 HB3 -0.00 -0.09 -0.04 -0.04 1.64 1.48 2jrhA13 LEU 79 HG -0.24 0.27 0.20 -0.04 1.64 1.82 2jrhA13 LEU 79 HD13 -0.71 -0.01 -0.17 -0.04 0.93 0.00 2jrhA13 LEU 79 HD23 -0.70 -0.02 -0.09 -0.04 0.89 0.04 2jrhA13 LEU 80 H 0.03 0.36 0.29 -0.55 8.37 8.51 2jrhA13 LEU 80 HA 0.08 0.15 0.94 -0.75 4.35 4.76 2jrhA13 LEU 80 HB2 0.08 0.00 -0.00 -0.04 1.64 1.68 2jrhA13 LEU 80 HB3 0.05 0.00 0.07 -0.04 1.64 1.72 2jrhA13 LEU 80 HG 0.04 0.11 -0.37 -0.04 1.64 1.38 2jrhA13 LEU 80 HD13 0.11 -0.01 -0.21 -0.04 0.93 0.78 2jrhA13 LEU 80 HD23 0.02 -0.01 -0.06 -0.04 0.89 0.81 2jrhA13 SER 81 H 0.06 0.11 0.15 -0.55 8.46 8.24 2jrhA13 SER 81 HA 0.04 0.22 0.54 -0.75 4.49 4.53 2jrhA13 SER 81 HB2 0.04 -0.13 0.03 -0.04 3.95 3.85 2jrhA13 SER 81 HB3 0.08 0.11 0.11 -0.04 3.93 4.19 2jrhA13 GLN 82 H 0.02 0.44 0.16 -0.55 8.47 8.54 2jrhA13 GLN 82 HA 0.01 0.14 0.50 -0.75 4.36 4.26 2jrhA13 GLN 82 HB2 0.00 0.03 -0.06 -0.04 2.15 2.08 2jrhA13 GLN 82 HB3 0.00 0.01 0.03 -0.04 2.02 2.02 2jrhA13 GLN 82 HG2 -0.01 0.02 -0.06 -0.04 2.40 2.31 2jrhA13 GLN 82 HG3 -0.01 -0.02 -0.09 -0.04 2.39 2.24 2jrhA13 GLN 82 HE21 0.00 0.04 0.03 -0.04 6.97 7.00 2jrhA13 GLN 82 HE22 0.00 -0.01 0.03 -0.04 7.69 7.67 2jrhA13 ASP 83 H 0.02 0.07 -0.61 -0.55 8.40 7.32 2jrhA13 ASP 83 HA 0.00 0.18 0.86 -0.75 4.63 4.92 2jrhA13 ASP 83 HB2 0.01 0.03 0.00 -0.04 2.71 2.71 2jrhA13 ASP 83 HB3 0.01 0.02 0.15 -0.04 2.70 2.84 2jrhA13 ARG 84 H -0.01 0.30 -0.11 -0.55 8.46 8.09 2jrhA13 ARG 84 HA -0.02 0.19 0.71 -0.75 4.34 4.47 2jrhA13 ARG 84 HB2 -0.02 0.03 0.03 -0.04 1.90 1.91 2jrhA13 ARG 84 HB3 -0.05 -0.00 0.19 -0.04 1.80 1.90 2jrhA13 ARG 84 HG2 -0.01 0.02 -0.06 -0.04 1.67 1.58 2jrhA13 ARG 84 HG3 0.00 0.07 -0.12 -0.04 1.67 1.59 2jrhA13 ARG 84 HD2 -0.03 -0.01 0.01 -0.04 3.22 3.15 2jrhA13 ARG 84 HD3 0.00 0.01 -0.03 -0.04 3.22 3.16 2jrhA13 ASN 85 H -0.01 0.18 -0.64 -0.55 8.53 7.51 2jrhA13 ASN 85 HA -0.06 0.18 0.81 -0.75 4.76 4.94 2jrhA13 ASN 85 HB2 0.01 0.02 0.17 -0.04 2.88 3.04 2jrhA13 ASN 85 HB3 -0.01 0.06 -0.06 -0.04 2.79 2.74 2jrhA13 ASN 85 HD21 -0.01 -0.04 -0.15 -0.04 7.03 6.80 2jrhA13 ASN 85 HD22 0.00 0.06 0.00 -0.04 7.74 7.77 2jrhA13 LEU 86 H -0.02 0.15 -0.18 -0.55 8.37 7.78 2jrhA13 LEU 86 HA 0.01 0.16 0.59 -0.75 4.35 4.36 2jrhA13 LEU 86 HB2 0.01 0.02 -0.26 -0.04 1.64 1.37 2jrhA13 LEU 86 HB3 0.00 0.04 0.03 -0.04 1.64 1.66 2jrhA13 LEU 86 HG 0.01 -0.00 0.17 -0.04 1.64 1.78 2jrhA13 LEU 86 HD13 0.01 0.01 0.07 -0.04 0.93 0.98 2jrhA13 LEU 86 HD23 0.01 0.00 0.04 -0.04 0.89 0.90 2jrhA13 GLU 87 H -0.01 0.03 -0.00 -0.55 8.60 8.08 2jrhA13 GLU 87 HA 0.02 0.14 0.38 -0.75 4.29 4.08 2jrhA13 GLU 87 HB2 -0.00 -0.04 -0.38 -0.04 2.09 1.62 2jrhA13 GLU 87 HB3 0.01 -0.01 0.13 -0.04 1.99 2.09 2jrhA13 GLU 87 HG2 0.02 -0.00 0.12 -0.04 2.34 2.44 2jrhA13 GLU 87 HG3 0.01 0.08 0.08 -0.04 2.34 2.47 2jrhA13 HIS 88 H 0.08 0.06 0.05 -0.55 8.41 8.06 2jrhA13 HIS 88 HA -0.11 0.10 0.63 -0.75 4.63 4.49 2jrhA13 HIS 88 HB2 -0.02 -0.10 0.11 -0.04 3.26 3.20 2jrhA13 HIS 88 HB3 -0.07 0.06 0.00 -0.04 3.20 3.14 2jrhA13 HIS 88 HD2 0.01 -0.03 0.01 -0.04 6.97 6.92 2jrhA13 HIS 88 HE1 -0.11 -0.01 0.02 -0.04 7.75 7.61 2jrhA13 HIS 89 H -0.18 0.17 0.22 -0.55 8.41 8.08 2jrhA13 HIS 89 HA -0.17 0.12 0.89 -0.75 4.63 4.71 2jrhA13 HIS 89 HB2 -0.14 -0.03 0.02 -0.04 3.26 3.08 2jrhA13 HIS 89 HB3 -0.05 0.05 -0.00 -0.04 3.20 3.15 2jrhA13 HIS 89 HD2 0.03 0.09 0.09 -0.04 6.97 7.14 2jrhA13 HIS 89 HE1 0.07 -0.02 -0.01 -0.04 7.75 7.75 2jrhA13 HIS 90 H -0.33 0.10 0.12 -0.55 8.41 7.75 2jrhA13 HIS 90 HA -0.24 0.02 0.34 -0.75 4.63 4.00 2jrhA13 HIS 90 HB2 -0.01 0.25 -0.20 -0.04 3.26 3.26 2jrhA13 HIS 90 HB3 -0.11 -0.26 0.13 -0.04 3.20 2.92 2jrhA13 HIS 90 HD2 -0.10 0.04 0.06 -0.04 6.97 6.92 2jrhA13 HIS 90 HE1 -0.09 0.01 -0.02 -0.04 7.75 7.61 2jrhA13 HIS 91 H -0.05 -0.09 0.15 -0.55 8.41 7.87 2jrhA13 HIS 91 HA -0.18 0.25 0.73 -0.75 4.63 4.68 2jrhA13 HIS 91 HB2 -0.35 -0.09 0.03 -0.04 3.26 2.81 2jrhA13 HIS 91 HB3 -0.15 0.04 -0.02 -0.04 3.20 3.02 2jrhA13 HIS 91 HD2 -0.24 -0.01 0.04 -0.04 6.97 6.71 2jrhA13 HIS 91 HE1 -0.07 -0.01 -0.08 -0.04 7.75 7.54 2jrhA13 HIS 92 H -0.27 0.05 0.14 -0.55 8.41 7.79 2jrhA13 HIS 92 HA 0.06 0.26 0.80 -0.75 4.63 5.00 2jrhA13 HIS 92 HB2 0.05 0.03 0.20 -0.04 3.26 3.49 2jrhA13 HIS 92 HB3 0.05 0.08 -0.06 -0.04 3.20 3.23 2jrhA13 HIS 92 HD2 0.07 -0.06 -0.29 -0.04 6.97 6.65 2jrhA13 HIS 92 HE1 0.03 0.03 -0.02 -0.04 7.75 7.74 2jrhA13 HIS 93 H 0.04 0.01 -0.06 -0.55 8.41 7.85 2jrhA13 HIS 93 HA -0.20 0.05 0.18 -0.75 4.63 3.91 2jrhA13 HIS 93 HB2 -0.00 -0.01 -0.33 -0.04 3.26 2.88 2jrhA13 HIS 93 HB3 0.02 0.17 0.23 -0.04 3.20 3.58 2jrhA13 HIS 93 HD2 -0.03 0.01 0.04 -0.04 6.97 6.94 2jrhA13 HIS 93 HE1 -0.05 0.01 -0.01 -0.04 7.75 7.65