============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. TYR 19 0.840 4.531 -0.646 11.080 -99.200 -91.000 TRP 33 1.040 8.229 -4.527 -6.668 -99.200 -91.000 TRP6 33 1.020 10.290 -3.378 -6.667 -99.200 -91.000 PHE 36 1.000 2.325 -5.508 0.217 -99.200 -91.000 HIS 46 0.900 13.310 -0.137 4.598 -99.200 -91.000 HIS 56 0.900 12.727 -12.136 7.040 -99.200 -91.000 TYR 59 0.840 10.056 -4.598 11.566 -99.200 -91.000 PHE 61 1.000 7.962 -0.630 7.685 -99.200 -91.000 PHE 64 1.000 1.363 -0.707 -3.064 -99.200 -91.000 TYR 72 0.840 -7.476 -1.878 -4.791 -99.200 -91.000 TYR 83 0.840 5.522 -17.742 2.939 -99.200 -91.000 HIS 95 0.900 4.201 3.938 12.361 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x5uA3 GLY 1 HA2 0.01 -0.06 0.21 -0.51 4.01 3.65 1x5uA3 GLY 1 HA3 0.01 0.01 0.10 -0.51 4.01 3.62 1x5uA3 SER 2 H 0.01 0.14 0.04 -0.55 8.46 8.10 1x5uA3 SER 2 HA 0.04 0.05 0.72 -0.75 4.49 4.54 1x5uA3 SER 2 HB2 0.08 0.02 0.11 -0.04 3.95 4.11 1x5uA3 SER 2 HB3 0.04 -0.02 0.11 -0.04 3.93 4.02 1x5uA3 SER 3 H 0.04 0.50 0.13 -0.55 8.46 8.58 1x5uA3 SER 3 HA 0.07 0.10 0.45 -0.75 4.49 4.35 1x5uA3 SER 3 HB2 0.02 -0.00 -0.27 -0.04 3.95 3.66 1x5uA3 SER 3 HB3 0.03 -0.08 -0.03 -0.04 3.93 3.81 1x5uA3 GLY 4 H 0.05 0.16 -0.04 -0.55 8.43 8.05 1x5uA3 GLY 4 HA2 0.03 0.08 0.45 -0.51 4.01 4.07 1x5uA3 GLY 4 HA3 0.04 0.09 0.30 -0.51 4.01 3.93 1x5uA3 SER 5 H 0.02 0.19 0.02 -0.55 8.46 8.15 1x5uA3 SER 5 HA 0.02 0.07 0.66 -0.75 4.49 4.49 1x5uA3 SER 5 HB2 0.02 0.02 0.16 -0.04 3.95 4.10 1x5uA3 SER 5 HB3 0.01 0.05 -0.00 -0.04 3.93 3.95 1x5uA3 SER 6 H 0.02 0.21 0.12 -0.55 8.46 8.27 1x5uA3 SER 6 HA 0.01 0.14 0.60 -0.75 4.49 4.49 1x5uA3 SER 6 HB2 0.02 0.03 0.02 -0.04 3.95 3.98 1x5uA3 SER 6 HB3 0.01 -0.03 0.03 -0.04 3.93 3.90 1x5uA3 GLY 7 H 0.01 0.07 -0.07 -0.55 8.43 7.89 1x5uA3 GLY 7 HA2 0.00 0.01 0.23 -0.51 4.01 3.75 1x5uA3 GLY 7 HA3 0.00 0.18 0.60 -0.51 4.01 4.28 1x5uA3 PRO 8 HA -0.01 0.02 0.47 -0.51 4.44 4.42 1x5uA3 PRO 8 HB2 -0.01 0.11 -0.05 -0.04 2.28 2.29 1x5uA3 PRO 8 HB3 -0.00 0.02 0.08 -0.04 2.02 2.07 1x5uA3 PRO 8 HG2 -0.00 0.02 0.04 -0.04 2.03 2.05 1x5uA3 PRO 8 HG3 -0.00 0.05 0.04 -0.04 2.03 2.07 1x5uA3 PRO 8 HD2 0.00 0.11 -0.03 -0.04 3.68 3.72 1x5uA3 PRO 8 HD3 0.00 0.14 0.11 -0.04 3.65 3.87 1x5uA3 ILE 9 H -0.02 0.11 0.20 -0.55 8.25 8.00 1x5uA3 ILE 9 HA -0.03 0.01 0.35 -0.75 4.18 3.76 1x5uA3 ILE 9 HB -0.04 0.05 0.13 -0.04 1.89 2.00 1x5uA3 ILE 9 HG12 -0.07 0.03 -0.07 -0.04 1.49 1.33 1x5uA3 ILE 9 HG13 -0.08 -0.13 -0.31 -0.04 1.21 0.65 1x5uA3 ILE 9 HG23 -0.03 0.02 0.10 -0.04 0.93 0.98 1x5uA3 ILE 9 HD13 -0.11 0.02 -0.05 -0.04 0.88 0.69 1x5uA3 SER 10 H -0.04 0.12 0.10 -0.55 8.46 8.09 1x5uA3 SER 10 HA 0.00 0.19 0.56 -0.75 4.49 4.48 1x5uA3 SER 10 HB2 0.08 -0.01 0.18 -0.04 3.95 4.16 1x5uA3 SER 10 HB3 0.04 0.07 0.08 -0.04 3.93 4.08 1x5uA3 GLU 11 H -0.04 0.40 -0.82 -0.55 8.60 7.60 1x5uA3 GLU 11 HA -0.04 0.12 0.69 -0.75 4.29 4.31 1x5uA3 GLU 11 HB2 -0.11 -0.02 -0.17 -0.04 2.09 1.74 1x5uA3 GLU 11 HB3 -0.09 -0.07 -0.30 -0.04 1.99 1.49 1x5uA3 GLU 11 HG2 -0.21 0.11 -0.46 -0.04 2.34 1.73 1x5uA3 GLU 11 HG3 -0.30 -0.00 -0.20 -0.04 2.34 1.80 1x5uA3 ARG 12 H -0.03 0.13 0.02 -0.55 8.46 8.02 1x5uA3 ARG 12 HA -0.02 0.23 0.74 -0.75 4.34 4.54 1x5uA3 ARG 12 HB2 -0.02 -0.02 0.10 -0.04 1.90 1.91 1x5uA3 ARG 12 HB3 -0.01 0.03 -0.05 -0.04 1.80 1.73 1x5uA3 ARG 12 HG2 -0.01 0.04 -0.02 -0.04 1.67 1.64 1x5uA3 ARG 12 HG3 -0.01 0.00 -0.13 -0.04 1.67 1.48 1x5uA3 ARG 12 HD2 -0.01 0.03 -0.04 -0.04 3.22 3.16 1x5uA3 ARG 12 HD3 -0.01 -0.00 -0.03 -0.04 3.22 3.14 1x5uA3 ASN 13 H -0.03 0.10 -0.03 -0.55 8.53 8.03 1x5uA3 ASN 13 HA -0.01 0.20 0.88 -0.75 4.76 5.08 1x5uA3 ASN 13 HB2 -0.02 0.06 0.11 -0.04 2.88 3.00 1x5uA3 ASN 13 HB3 0.00 -0.11 0.05 -0.04 2.79 2.69 1x5uA3 ASN 13 HD21 0.01 -0.08 0.00 -0.04 7.03 6.93 1x5uA3 ASN 13 HD22 0.00 0.05 0.00 -0.04 7.74 7.75 1x5uA3 GLN 14 H -0.02 0.34 -0.19 -0.55 8.47 8.05 1x5uA3 GLN 14 HA -0.03 0.11 0.26 -0.75 4.36 3.94 1x5uA3 GLN 14 HB2 -0.04 0.09 -0.08 -0.04 2.15 2.08 1x5uA3 GLN 14 HB3 -0.02 -0.00 -0.03 -0.04 2.02 1.92 1x5uA3 GLN 14 HG2 -0.02 -0.09 -0.32 -0.04 2.40 1.94 1x5uA3 GLN 14 HG3 -0.03 -0.01 -0.15 -0.04 2.39 2.15 1x5uA3 GLN 14 HE21 -0.07 0.03 -0.10 -0.04 6.97 6.79 1x5uA3 GLN 14 HE22 -0.10 -0.04 -0.15 -0.04 7.69 7.36 1x5uA3 ASP 15 H 0.00 0.12 -0.11 -0.55 8.40 7.87 1x5uA3 ASP 15 HA 0.03 0.04 0.39 -0.75 4.63 4.33 1x5uA3 ASP 15 HB2 0.02 0.01 -0.00 -0.04 2.71 2.70 1x5uA3 ASP 15 HB3 0.01 0.07 0.09 -0.04 2.70 2.83 1x5uA3 ALA 16 H 0.03 0.07 -0.51 -0.55 8.40 7.44 1x5uA3 ALA 16 HA 0.09 0.08 0.53 -0.75 4.34 4.28 1x5uA3 ALA 16 HB3 0.06 -0.01 -0.13 -0.04 1.41 1.29 1x5uA3 THR 17 H 0.09 0.43 -0.66 -0.55 8.28 7.59 1x5uA3 THR 17 HA 0.08 0.23 0.91 -0.75 4.39 4.85 1x5uA3 THR 17 HB 0.04 0.07 0.03 -0.04 4.32 4.42 1x5uA3 THR 17 HG23 0.03 -0.02 -0.14 -0.04 1.22 1.04 1x5uA3 VAL 18 H 0.12 0.15 0.19 -0.55 8.24 8.16 1x5uA3 VAL 18 HA 0.24 0.15 0.93 -0.75 4.13 4.69 1x5uA3 VAL 18 HB 0.30 0.03 -0.06 -0.04 2.12 2.34 1x5uA3 VAL 18 HG13 0.43 0.05 -0.22 -0.04 0.97 1.18 1x5uA3 VAL 18 HG23 0.16 -0.08 -0.06 -0.04 0.95 0.93 1x5uA3 TYR 19 H 0.31 0.49 0.20 -0.55 8.29 8.74 1x5uA3 TYR 19 HA 0.17 0.14 0.91 -0.75 4.56 5.02 1x5uA3 TYR 19 HB2 0.26 -0.02 -0.03 -0.04 3.06 3.23 1x5uA3 TYR 19 HB3 0.10 -0.05 0.22 -0.04 2.98 3.20 1x5uA3 TYR 19 HD2 0.00 0.01 -0.32 -0.04 7.15 6.79 1x5uA3 TYR 19 HE2 -0.35 -0.02 -0.10 -0.04 6.85 6.34 1x5uA3 VAL 20 H -0.54 0.59 0.39 -0.55 8.24 8.12 1x5uA3 VAL 20 HA 0.09 0.21 0.79 -0.75 4.13 4.46 1x5uA3 VAL 20 HB -0.24 -0.11 -0.06 -0.04 2.12 1.67 1x5uA3 VAL 20 HG13 0.06 -0.01 -0.23 -0.04 0.97 0.74 1x5uA3 VAL 20 HG23 0.05 -0.04 -0.29 -0.04 0.95 0.62 1x5uA3 GLY 21 H 0.11 0.50 0.26 -0.55 8.43 8.75 1x5uA3 GLY 21 HA2 0.15 0.08 1.07 -0.51 4.01 4.80 1x5uA3 GLY 21 HA3 0.16 0.06 0.37 -0.51 4.01 4.09 1x5uA3 GLY 22 H 0.11 0.33 0.29 -0.55 8.43 8.62 1x5uA3 GLY 22 HA2 0.07 0.06 0.30 -0.51 4.01 3.93 1x5uA3 GLY 22 HA3 0.06 0.22 0.91 -0.51 4.01 4.69 1x5uA3 LEU 23 H 0.11 0.26 -0.07 -0.55 8.37 8.12 1x5uA3 LEU 23 HA 0.11 0.13 0.71 -0.75 4.35 4.54 1x5uA3 LEU 23 HB2 0.09 0.05 -0.15 -0.04 1.64 1.58 1x5uA3 LEU 23 HB3 0.09 0.00 -0.07 -0.04 1.64 1.62 1x5uA3 LEU 23 HG 0.06 -0.11 -0.33 -0.04 1.64 1.22 1x5uA3 LEU 23 HD13 -0.03 -0.00 -0.21 -0.04 0.93 0.64 1x5uA3 LEU 23 HD23 0.09 0.01 -0.17 -0.04 0.89 0.79 1x5uA3 ASP 24 H 0.18 0.03 0.02 -0.55 8.40 8.08 1x5uA3 ASP 24 HA 0.10 0.18 0.46 -0.75 4.63 4.62 1x5uA3 ASP 24 HB2 0.18 0.25 0.03 -0.04 2.71 3.13 1x5uA3 ASP 24 HB3 0.12 -0.22 0.01 -0.04 2.70 2.57 1x5uA3 GLU 25 H 0.04 0.14 0.12 -0.55 8.60 8.36 1x5uA3 GLU 25 HA 0.17 0.19 0.35 -0.75 4.29 4.25 1x5uA3 GLU 25 HB2 0.01 0.05 0.00 -0.04 2.09 2.11 1x5uA3 GLU 25 HB3 -0.00 0.02 0.10 -0.04 1.99 2.07 1x5uA3 GLU 25 HG2 -0.03 -0.16 0.16 -0.04 2.34 2.28 1x5uA3 GLU 25 HG3 -0.04 0.04 -0.05 -0.04 2.34 2.25 1x5uA3 LYS 26 H -0.14 0.00 -0.10 -0.55 8.42 7.63 1x5uA3 LYS 26 HA -0.16 0.06 0.29 -0.75 4.32 3.76 1x5uA3 LYS 26 HB2 -1.19 -0.08 0.04 -0.04 1.87 0.59 1x5uA3 LYS 26 HB3 -0.97 0.01 -0.09 -0.04 1.79 0.70 1x5uA3 LYS 26 HG2 -0.47 0.01 0.00 -0.04 1.46 0.96 1x5uA3 LYS 26 HG3 -0.24 0.04 0.02 -0.04 1.46 1.24 1x5uA3 LYS 26 HD2 -0.14 0.03 0.02 -0.04 1.69 1.56 1x5uA3 LYS 26 HD3 -0.24 -0.10 0.08 -0.04 1.68 1.38 1x5uA3 LYS 26 HE2 -0.05 0.07 0.03 -0.04 2.99 2.99 1x5uA3 LYS 26 HE3 -0.53 -0.04 0.02 -0.04 2.99 2.40 1x5uA3 VAL 27 H -0.07 -0.07 -0.47 -0.55 8.24 7.08 1x5uA3 VAL 27 HA 0.14 -0.13 0.24 -0.75 4.13 3.63 1x5uA3 VAL 27 HB -0.07 0.34 -0.14 -0.04 2.12 2.21 1x5uA3 VAL 27 HG13 -0.04 -0.01 -0.15 -0.04 0.97 0.74 1x5uA3 VAL 27 HG23 0.25 -0.05 -0.04 -0.04 0.95 1.07 1x5uA3 SER 28 H -0.00 0.01 0.17 -0.55 8.46 8.08 1x5uA3 SER 28 HA -0.19 0.30 0.86 -0.75 4.49 4.70 1x5uA3 SER 28 HB2 -0.00 -0.11 -0.01 -0.04 3.95 3.79 1x5uA3 SER 28 HB3 -0.03 -0.09 0.13 -0.04 3.93 3.90 1x5uA3 GLU 29 H -0.05 0.24 0.16 -0.55 8.60 8.41 1x5uA3 GLU 29 HA -0.03 0.09 0.42 -0.75 4.29 4.02 1x5uA3 GLU 29 HB2 -0.00 0.04 0.20 -0.04 2.09 2.29 1x5uA3 GLU 29 HB3 0.03 0.01 -0.01 -0.04 1.99 1.99 1x5uA3 GLU 29 HG2 -0.03 -0.02 -0.06 -0.04 2.34 2.18 1x5uA3 GLU 29 HG3 -0.04 0.01 0.00 -0.04 2.34 2.27 1x5uA3 PRO 30 HA 0.13 0.08 0.38 -0.51 4.44 4.53 1x5uA3 PRO 30 HB2 -0.01 0.06 0.06 -0.04 2.28 2.35 1x5uA3 PRO 30 HB3 -0.01 0.06 0.11 -0.04 2.02 2.14 1x5uA3 PRO 30 HG2 0.01 0.06 -0.08 -0.04 2.03 1.99 1x5uA3 PRO 30 HG3 -0.00 0.10 0.05 -0.04 2.03 2.13 1x5uA3 PRO 30 HD2 -0.00 -0.05 0.12 -0.04 3.68 3.71 1x5uA3 PRO 30 HD3 0.02 0.18 0.17 -0.04 3.65 3.97 1x5uA3 LEU 31 H 0.05 0.14 -1.26 -0.55 8.37 6.75 1x5uA3 LEU 31 HA 0.08 0.17 0.63 -0.75 4.35 4.48 1x5uA3 LEU 31 HB2 0.06 0.04 -0.03 -0.04 1.64 1.67 1x5uA3 LEU 31 HB3 0.06 0.19 0.14 -0.04 1.64 1.99 1x5uA3 LEU 31 HG 0.12 0.02 -0.30 -0.04 1.64 1.44 1x5uA3 LEU 31 HD13 0.11 0.02 -0.03 -0.04 0.93 0.99 1x5uA3 LEU 31 HD23 0.21 0.02 -0.05 -0.04 0.89 1.04 1x5uA3 LEU 32 H 0.06 0.40 0.06 -0.55 8.37 8.35 1x5uA3 LEU 32 HA 0.27 0.07 0.31 -0.75 4.35 4.24 1x5uA3 LEU 32 HB2 -0.16 0.03 0.07 -0.04 1.64 1.54 1x5uA3 LEU 32 HB3 -0.31 0.00 -0.03 -0.04 1.64 1.26 1x5uA3 LEU 32 HG -0.02 0.22 0.16 -0.04 1.64 1.96 1x5uA3 LEU 32 HD13 -0.14 0.01 -0.06 -0.04 0.93 0.70 1x5uA3 LEU 32 HD23 0.12 -0.02 -0.07 -0.04 0.89 0.88 1x5uA3 TRP 33 H 0.19 0.27 -0.26 -0.55 7.97 7.63 1x5uA3 TRP 33 HA -0.12 0.03 0.21 -0.75 4.62 3.99 1x5uA3 TRP 33 HB2 -0.07 0.03 0.02 -0.04 3.23 3.16 1x5uA3 TRP 33 HB3 -0.02 -0.02 0.01 -0.04 3.23 3.16 1x5uA3 TRP 33 HD1 -0.01 -0.06 -0.39 -0.04 7.22 6.72 1x5uA3 TRP 33 HE1 -0.02 0.18 -0.05 -0.04 10.20 10.26 1x5uA3 TRP 33 HE3 -0.06 -0.06 -0.03 -0.04 7.59 7.40 1x5uA3 TRP 33 HZ2 -0.03 0.02 0.04 -0.04 7.44 7.43 1x5uA3 TRP 33 HZ3 -0.05 -0.05 0.07 -0.04 7.13 7.07 1x5uA3 TRP 33 HH2 -0.03 -0.03 0.14 -0.04 7.19 7.22 1x5uA3 GLU 34 H 0.26 0.24 -0.20 -0.55 8.60 8.35 1x5uA3 GLU 34 HA 0.21 0.06 0.43 -0.75 4.29 4.24 1x5uA3 GLU 34 HB2 0.02 0.01 0.10 -0.04 2.09 2.17 1x5uA3 GLU 34 HB3 0.08 0.08 0.09 -0.04 1.99 2.20 1x5uA3 GLU 34 HG2 0.06 0.02 -0.20 -0.04 2.34 2.18 1x5uA3 GLU 34 HG3 0.06 -0.01 0.04 -0.04 2.34 2.38 1x5uA3 LEU 35 H 0.19 0.50 -0.26 -0.55 8.37 8.26 1x5uA3 LEU 35 HA 0.10 0.02 0.36 -0.75 4.35 4.07 1x5uA3 LEU 35 HB2 0.11 -0.05 0.04 -0.04 1.64 1.70 1x5uA3 LEU 35 HB3 0.25 0.00 0.10 -0.04 1.64 1.95 1x5uA3 LEU 35 HG 0.06 0.03 -0.24 -0.04 1.64 1.44 1x5uA3 LEU 35 HD13 -0.01 -0.01 0.02 -0.04 0.93 0.89 1x5uA3 LEU 35 HD23 0.13 -0.03 -0.12 -0.04 0.89 0.83 1x5uA3 PHE 36 H 0.38 0.50 -0.49 -0.55 8.34 8.17 1x5uA3 PHE 36 HA 0.15 0.09 0.75 -0.75 4.62 4.85 1x5uA3 PHE 36 HB2 -0.05 0.24 0.09 -0.04 3.15 3.39 1x5uA3 PHE 36 HB3 0.04 -0.12 -0.06 -0.04 3.06 2.89 1x5uA3 PHE 36 HD2 0.21 0.03 -0.08 -0.04 7.28 7.40 1x5uA3 PHE 36 HE2 0.10 -0.04 -0.12 -0.04 7.38 7.28 1x5uA3 PHE 36 HZ 0.05 -0.00 -0.14 -0.04 7.32 7.18 1x5uA3 LEU 37 H 0.28 0.40 0.01 -0.55 8.37 8.51 1x5uA3 LEU 37 HA 0.27 0.16 0.44 -0.75 4.35 4.46 1x5uA3 LEU 37 HB2 0.16 0.28 0.18 -0.04 1.64 2.22 1x5uA3 LEU 37 HB3 0.14 -0.04 0.00 -0.04 1.64 1.70 1x5uA3 LEU 37 HG 0.39 0.12 -0.01 -0.04 1.64 2.10 1x5uA3 LEU 37 HD13 0.11 -0.02 0.00 -0.04 0.93 0.98 1x5uA3 LEU 37 HD23 0.30 -0.00 0.11 -0.04 0.89 1.25 1x5uA3 GLN 38 H 0.13 0.07 -1.14 -0.55 8.47 6.99 1x5uA3 GLN 38 HA 0.04 -0.01 0.29 -0.75 4.36 3.93 1x5uA3 GLN 38 HB2 0.03 -0.01 0.02 -0.04 2.15 2.15 1x5uA3 GLN 38 HB3 0.03 -0.05 0.01 -0.04 2.02 1.97 1x5uA3 GLN 38 HG2 0.05 -0.05 -0.06 -0.04 2.40 2.30 1x5uA3 GLN 38 HG3 0.04 0.34 -0.06 -0.04 2.39 2.67 1x5uA3 GLN 38 HE21 -0.03 0.18 0.06 -0.04 6.97 7.14 1x5uA3 GLN 38 HE22 -0.01 -0.08 0.01 -0.04 7.69 7.56 1x5uA3 ALA 39 H 0.12 0.50 0.01 -0.55 8.40 8.48 1x5uA3 ALA 39 HA -0.12 0.05 0.45 -0.75 4.34 3.97 1x5uA3 ALA 39 HB3 0.01 -0.01 -0.03 -0.04 1.41 1.33 1x5uA3 GLY 40 H 0.28 0.26 -0.06 -0.55 8.43 8.36 1x5uA3 GLY 40 HA2 -0.05 0.20 0.55 -0.51 4.01 4.21 1x5uA3 GLY 40 HA3 -0.11 -0.15 0.23 -0.51 4.01 3.47 1x5uA3 PRO 41 HA 0.19 0.14 0.44 -0.51 4.44 4.70 1x5uA3 PRO 41 HB2 0.12 0.05 0.13 -0.04 2.28 2.54 1x5uA3 PRO 41 HB3 0.10 0.08 0.11 -0.04 2.02 2.27 1x5uA3 PRO 41 HG2 0.12 -0.16 0.17 -0.04 2.03 2.11 1x5uA3 PRO 41 HG3 0.06 0.08 0.11 -0.04 2.03 2.24 1x5uA3 PRO 41 HD2 0.07 -0.02 0.19 -0.04 3.68 3.87 1x5uA3 PRO 41 HD3 0.04 0.22 0.17 -0.04 3.65 4.04 1x5uA3 VAL 42 H 0.19 0.36 0.25 -0.55 8.24 8.50 1x5uA3 VAL 42 HA -0.51 -0.09 0.25 -0.75 4.13 3.02 1x5uA3 VAL 42 HB -0.21 0.00 0.03 -0.04 2.12 1.91 1x5uA3 VAL 42 HG13 -1.39 -0.02 -0.28 -0.04 0.97 -0.75 1x5uA3 VAL 42 HG23 -0.30 0.10 -0.07 -0.04 0.95 0.64 1x5uA3 VAL 43 H -0.43 0.34 0.32 -0.55 8.24 7.92 1x5uA3 VAL 43 HA -0.08 0.10 0.62 -0.75 4.13 4.02 1x5uA3 VAL 43 HB -0.23 0.06 0.09 -0.04 2.12 2.00 1x5uA3 VAL 43 HG13 -0.04 -0.03 -0.02 -0.04 0.97 0.84 1x5uA3 VAL 43 HG23 -0.05 0.00 -0.32 -0.04 0.95 0.54 1x5uA3 ASN 44 H -0.70 0.43 0.24 -0.55 8.53 7.95 1x5uA3 ASN 44 HA -1.75 0.11 0.53 -0.75 4.76 2.90 1x5uA3 ASN 44 HB2 -0.20 0.14 0.01 -0.04 2.88 2.78 1x5uA3 ASN 44 HB3 -0.26 -0.06 -0.08 -0.04 2.79 2.35 1x5uA3 ASN 44 HD21 -0.03 0.09 0.09 -0.04 7.03 7.14 1x5uA3 ASN 44 HD22 0.09 0.00 0.11 -0.04 7.74 7.89 1x5uA3 THR 45 H -0.25 0.18 0.16 -0.55 8.28 7.83 1x5uA3 THR 45 HA -0.29 0.17 1.04 -0.75 4.39 4.55 1x5uA3 THR 45 HB -0.09 0.05 0.13 -0.04 4.32 4.37 1x5uA3 THR 45 HG23 -0.13 -0.02 -0.02 -0.04 1.22 1.01 1x5uA3 HIS 46 H -0.03 0.60 0.30 -0.55 8.41 8.74 1x5uA3 HIS 46 HA -0.05 0.16 0.92 -0.75 4.63 4.90 1x5uA3 HIS 46 HB2 -0.09 0.00 -0.19 -0.04 3.26 2.94 1x5uA3 HIS 46 HB3 0.02 -0.06 0.05 -0.04 3.20 3.17 1x5uA3 HIS 46 HD2 -0.10 0.06 -0.02 -0.04 6.97 6.86 1x5uA3 HIS 46 HE1 -0.04 -0.01 -0.13 -0.04 7.75 7.53 1x5uA3 MET 47 H -0.05 0.23 0.09 -0.55 8.47 8.19 1x5uA3 MET 47 HA -0.00 0.22 0.95 -0.75 4.52 4.94 1x5uA3 MET 47 HB2 -0.04 -0.10 0.04 -0.04 2.15 2.01 1x5uA3 MET 47 HB3 -0.03 0.07 -0.02 -0.04 2.03 2.01 1x5uA3 MET 47 HG2 -0.12 0.14 0.05 -0.04 2.63 2.65 1x5uA3 MET 47 HG3 -0.07 -0.08 -0.32 -0.04 2.56 2.05 1x5uA3 MET 47 HE3 -0.34 0.05 -0.18 -0.04 2.10 1.59 1x5uA3 PRO 48 HA 0.07 0.03 0.46 -0.51 4.44 4.49 1x5uA3 PRO 48 HB2 0.08 0.05 -0.10 -0.04 2.28 2.26 1x5uA3 PRO 48 HB3 0.09 0.01 0.04 -0.04 2.02 2.12 1x5uA3 PRO 48 HG2 -0.73 0.01 0.12 -0.04 2.03 1.39 1x5uA3 PRO 48 HG3 -0.40 0.04 0.00 -0.04 2.03 1.63 1x5uA3 PRO 48 HD2 -0.39 0.35 0.37 -0.04 3.68 3.97 1x5uA3 PRO 48 HD3 0.04 0.07 0.05 -0.04 3.65 3.77 1x5uA3 LYS 49 H 0.03 0.14 0.17 -0.55 8.42 8.21 1x5uA3 LYS 49 HA 0.03 0.05 0.42 -0.75 4.32 4.07 1x5uA3 LYS 49 HB2 0.02 0.02 0.06 -0.04 1.87 1.93 1x5uA3 LYS 49 HB3 0.02 0.05 -0.30 -0.04 1.79 1.52 1x5uA3 LYS 49 HG2 0.01 0.06 -0.05 -0.04 1.46 1.45 1x5uA3 LYS 49 HG3 0.01 0.01 0.01 -0.04 1.46 1.44 1x5uA3 LYS 49 HD2 0.03 0.17 -0.07 -0.04 1.69 1.77 1x5uA3 LYS 49 HD3 0.06 -0.08 -0.14 -0.04 1.68 1.48 1x5uA3 LYS 49 HE2 0.01 0.03 0.02 -0.04 2.99 3.01 1x5uA3 LYS 49 HE3 0.01 0.03 0.03 -0.04 2.99 3.02 1x5uA3 ASP 50 H 0.02 0.50 -0.06 -0.55 8.40 8.30 1x5uA3 ASP 50 HA 0.05 0.09 0.28 -0.75 4.63 4.30 1x5uA3 ASP 50 HB2 0.00 0.38 0.18 -0.04 2.71 3.23 1x5uA3 ASP 50 HB3 0.00 -0.42 0.07 -0.04 2.70 2.32 1x5uA3 ARG 51 H 0.02 0.04 0.23 -0.55 8.46 8.21 1x5uA3 ARG 51 HA 0.02 0.29 0.92 -0.75 4.34 4.81 1x5uA3 ARG 51 HB2 0.02 0.02 0.07 -0.04 1.90 1.97 1x5uA3 ARG 51 HB3 0.02 0.09 0.08 -0.04 1.80 1.96 1x5uA3 ARG 51 HG2 0.02 -0.11 0.27 -0.04 1.67 1.81 1x5uA3 ARG 51 HG3 0.02 -0.03 0.08 -0.04 1.67 1.70 1x5uA3 ARG 51 HD2 0.02 0.09 0.16 -0.04 3.22 3.45 1x5uA3 ARG 51 HD3 0.02 0.34 0.23 -0.04 3.22 3.76 1x5uA3 VAL 52 H 0.01 -0.01 0.19 -0.55 8.24 7.88 1x5uA3 VAL 52 HA 0.01 0.19 0.57 -0.75 4.13 4.15 1x5uA3 VAL 52 HB 0.00 0.05 0.03 -0.04 2.12 2.16 1x5uA3 VAL 52 HG13 0.01 0.02 0.04 -0.04 0.97 1.00 1x5uA3 VAL 52 HG23 0.00 -0.05 0.07 -0.04 0.95 0.93 1x5uA3 THR 53 H 0.00 -0.10 -0.00 -0.55 8.28 7.63 1x5uA3 THR 53 HA -0.01 0.26 0.72 -0.75 4.39 4.61 1x5uA3 THR 53 HB -0.02 0.07 0.01 -0.04 4.32 4.34 1x5uA3 THR 53 HG23 -0.01 0.01 -0.08 -0.04 1.22 1.10 1x5uA3 GLY 54 H 0.00 -0.19 -0.49 -0.55 8.43 7.20 1x5uA3 GLY 54 HA2 0.01 0.38 -0.02 -0.51 4.01 3.88 1x5uA3 GLY 54 HA3 0.00 0.12 0.23 -0.51 4.01 3.86 1x5uA3 GLN 55 H -0.02 -0.07 -0.23 -0.55 8.47 7.61 1x5uA3 GLN 55 HA -0.01 0.21 0.92 -0.75 4.36 4.74 1x5uA3 GLN 55 HB2 -0.08 -0.07 -0.04 -0.04 2.15 1.91 1x5uA3 GLN 55 HB3 -0.10 0.07 0.01 -0.04 2.02 1.96 1x5uA3 GLN 55 HG2 -0.02 0.15 -0.47 -0.04 2.40 2.01 1x5uA3 GLN 55 HG3 -0.04 -0.03 -0.09 -0.04 2.39 2.20 1x5uA3 GLN 55 HE21 -0.01 0.04 -0.05 -0.04 6.97 6.90 1x5uA3 GLN 55 HE22 -0.00 -0.05 -0.01 -0.04 7.69 7.59 1x5uA3 HIS 56 H 0.07 0.13 0.12 -0.55 8.41 8.19 1x5uA3 HIS 56 HA -0.02 0.06 0.29 -0.75 4.63 4.21 1x5uA3 HIS 56 HB2 -0.04 -0.00 0.02 -0.04 3.26 3.20 1x5uA3 HIS 56 HB3 -0.02 -0.07 0.14 -0.04 3.20 3.21 1x5uA3 HIS 56 HD2 -0.01 -0.11 0.07 -0.04 6.97 6.87 1x5uA3 HIS 56 HE1 0.01 0.10 -0.27 -0.04 7.75 7.55 1x5uA3 GLN 57 H 0.04 0.41 0.29 -0.55 8.47 8.67 1x5uA3 GLN 57 HA 0.02 0.10 0.63 -0.75 4.36 4.36 1x5uA3 GLN 57 HB2 0.10 0.09 0.12 -0.04 2.15 2.42 1x5uA3 GLN 57 HB3 0.34 -0.11 0.15 -0.04 2.02 2.35 1x5uA3 GLN 57 HG2 0.08 0.13 0.04 -0.04 2.40 2.61 1x5uA3 GLN 57 HG3 0.28 -0.02 -0.09 -0.04 2.39 2.52 1x5uA3 GLN 57 HE21 0.11 0.05 -0.11 -0.04 6.97 6.99 1x5uA3 GLN 57 HE22 0.06 -0.08 0.05 -0.04 7.69 7.68 1x5uA3 GLY 58 H 0.17 0.10 0.12 -0.55 8.43 8.27 1x5uA3 GLY 58 HA2 0.18 0.32 0.48 -0.51 4.01 4.48 1x5uA3 GLY 58 HA3 0.13 0.01 0.45 -0.51 4.01 4.09 1x5uA3 TYR 59 H 0.11 0.64 -0.68 -0.55 8.29 7.80 1x5uA3 TYR 59 HA -0.07 -0.12 0.44 -0.75 4.56 4.06 1x5uA3 TYR 59 HB2 -0.14 0.30 0.41 -0.04 3.06 3.58 1x5uA3 TYR 59 HB3 -0.01 0.04 -0.18 -0.04 2.98 2.79 1x5uA3 TYR 59 HD2 -0.21 -0.04 -0.16 -0.04 7.15 6.70 1x5uA3 TYR 59 HE2 0.10 -0.03 -0.06 -0.04 6.85 6.82 1x5uA3 GLY 60 H -0.31 0.56 0.32 -0.55 8.43 8.45 1x5uA3 GLY 60 HA2 -0.46 0.10 0.71 -0.51 4.01 3.84 1x5uA3 GLY 60 HA3 -0.26 -0.01 0.49 -0.51 4.01 3.72 1x5uA3 PHE 61 H -0.05 0.64 0.48 -0.55 8.34 8.86 1x5uA3 PHE 61 HA -0.14 0.17 0.83 -0.75 4.62 4.72 1x5uA3 PHE 61 HB2 -0.18 -0.08 0.03 -0.04 3.15 2.88 1x5uA3 PHE 61 HB3 -0.14 0.01 0.20 -0.04 3.06 3.09 1x5uA3 PHE 61 HD2 -0.22 0.06 -0.09 -0.04 7.28 6.98 1x5uA3 PHE 61 HE2 -0.68 -0.01 -0.07 -0.04 7.38 6.59 1x5uA3 PHE 61 HZ -0.37 -0.00 -0.07 -0.04 7.32 6.84 1x5uA3 VAL 62 H -0.04 0.24 0.25 -0.55 8.24 8.14 1x5uA3 VAL 62 HA -0.38 0.16 0.95 -0.75 4.13 4.10 1x5uA3 VAL 62 HB -0.72 -0.03 0.07 -0.04 2.12 1.39 1x5uA3 VAL 62 HG13 -0.95 0.01 -0.26 -0.04 0.97 -0.27 1x5uA3 VAL 62 HG23 -1.24 0.00 -0.29 -0.04 0.95 -0.62 1x5uA3 GLU 63 H -0.30 0.44 0.23 -0.55 8.60 8.42 1x5uA3 GLU 63 HA -0.07 0.22 0.96 -0.75 4.29 4.65 1x5uA3 GLU 63 HB2 -0.11 -0.08 0.07 -0.04 2.09 1.94 1x5uA3 GLU 63 HB3 -0.20 -0.04 0.22 -0.04 1.99 1.93 1x5uA3 GLU 63 HG2 -0.07 0.21 -0.15 -0.04 2.34 2.28 1x5uA3 GLU 63 HG3 -0.04 0.13 -0.02 -0.04 2.34 2.37 1x5uA3 PHE 64 H 0.13 0.51 0.26 -0.55 8.34 8.69 1x5uA3 PHE 64 HA -0.10 -0.02 0.50 -0.75 4.62 4.25 1x5uA3 PHE 64 HB2 0.01 0.02 -0.11 -0.04 3.15 3.03 1x5uA3 PHE 64 HB3 0.00 -0.15 -0.07 -0.04 3.06 2.80 1x5uA3 PHE 64 HD2 0.04 -0.02 -0.40 -0.04 7.28 6.87 1x5uA3 PHE 64 HE2 0.24 0.12 -0.16 -0.04 7.38 7.54 1x5uA3 PHE 64 HZ 0.38 0.06 -0.06 -0.04 7.32 7.66 1x5uA3 LEU 65 H 0.22 0.24 0.07 -0.55 8.37 8.36 1x5uA3 LEU 65 HA 0.04 0.11 0.50 -0.75 4.35 4.24 1x5uA3 LEU 65 HB2 0.08 0.26 0.17 -0.04 1.64 2.11 1x5uA3 LEU 65 HB3 0.08 -0.11 0.14 -0.04 1.64 1.71 1x5uA3 LEU 65 HG 0.04 -0.05 -0.07 -0.04 1.64 1.52 1x5uA3 LEU 65 HD13 0.04 0.01 0.04 -0.04 0.93 0.99 1x5uA3 LEU 65 HD23 0.05 0.00 0.01 -0.04 0.89 0.91 1x5uA3 SER 66 H 0.10 0.09 -0.01 -0.55 8.46 8.09 1x5uA3 SER 66 HA 0.04 0.26 0.92 -0.75 4.49 4.95 1x5uA3 SER 66 HB2 0.01 -0.10 0.08 -0.04 3.95 3.91 1x5uA3 SER 66 HB3 0.02 0.00 0.07 -0.04 3.93 3.98 1x5uA3 GLU 67 H 0.03 0.26 0.08 -0.55 8.60 8.42 1x5uA3 GLU 67 HA 0.05 0.08 0.23 -0.75 4.29 3.90 1x5uA3 GLU 67 HB2 0.02 0.01 0.04 -0.04 2.09 2.12 1x5uA3 GLU 67 HB3 0.02 0.03 -0.01 -0.04 1.99 1.98 1x5uA3 GLU 67 HG2 0.04 0.20 -0.26 -0.04 2.34 2.27 1x5uA3 GLU 67 HG3 0.02 0.00 -0.05 -0.04 2.34 2.27 1x5uA3 GLU 68 H 0.01 0.04 -0.46 -0.55 8.60 7.65 1x5uA3 GLU 68 HA 0.00 0.08 0.35 -0.75 4.29 3.97 1x5uA3 GLU 68 HB2 -0.01 -0.00 0.01 -0.04 2.09 2.05 1x5uA3 GLU 68 HB3 0.01 0.08 0.01 -0.04 1.99 2.05 1x5uA3 GLU 68 HG2 0.01 0.09 0.00 -0.04 2.34 2.40 1x5uA3 GLU 68 HG3 0.01 -0.01 0.01 -0.04 2.34 2.30 1x5uA3 ASP 69 H -0.05 0.16 -0.14 -0.55 8.40 7.81 1x5uA3 ASP 69 HA -0.22 0.13 0.27 -0.75 4.63 4.05 1x5uA3 ASP 69 HB2 -0.12 0.02 0.04 -0.04 2.71 2.61 1x5uA3 ASP 69 HB3 -0.56 -0.00 -0.11 -0.04 2.70 1.99 1x5uA3 ALA 70 H -0.11 0.28 -0.47 -0.55 8.40 7.55 1x5uA3 ALA 70 HA -0.14 0.02 0.25 -0.75 4.34 3.72 1x5uA3 ALA 70 HB3 0.13 -0.00 0.01 -0.04 1.41 1.50 1x5uA3 ASP 71 H -0.01 0.43 0.01 -0.55 8.40 8.29 1x5uA3 ASP 71 HA 0.02 -0.01 0.36 -0.75 4.63 4.24 1x5uA3 ASP 71 HB2 0.01 0.00 0.15 -0.04 2.71 2.83 1x5uA3 ASP 71 HB3 0.01 0.09 0.08 -0.04 2.70 2.84 1x5uA3 TYR 72 H 0.03 0.46 -0.35 -0.55 8.29 7.89 1x5uA3 TYR 72 HA -0.06 0.02 0.39 -0.75 4.56 4.15 1x5uA3 TYR 72 HB2 -0.10 -0.02 0.06 -0.04 3.06 2.96 1x5uA3 TYR 72 HB3 -0.19 0.15 0.03 -0.04 2.98 2.94 1x5uA3 TYR 72 HD2 -0.07 -0.06 -0.12 -0.04 7.15 6.86 1x5uA3 TYR 72 HE2 -0.03 -0.02 0.01 -0.04 6.85 6.76 1x5uA3 ALA 73 H -0.07 0.53 -0.22 -0.55 8.40 8.10 1x5uA3 ALA 73 HA 0.06 0.04 0.60 -0.75 4.34 4.29 1x5uA3 ALA 73 HB3 0.10 0.01 0.08 -0.04 1.41 1.56 1x5uA3 ILE 74 H 0.04 0.49 -0.23 -0.55 8.25 8.00 1x5uA3 ILE 74 HA 0.08 0.03 0.31 -0.75 4.18 3.84 1x5uA3 ILE 74 HB 0.03 0.15 0.06 -0.04 1.89 2.09 1x5uA3 ILE 74 HG12 0.15 -0.12 -0.22 -0.04 1.49 1.25 1x5uA3 ILE 74 HG13 0.13 0.24 -0.17 -0.04 1.21 1.37 1x5uA3 ILE 74 HG23 0.05 -0.04 -0.05 -0.04 0.93 0.86 1x5uA3 ILE 74 HD13 0.09 -0.05 -0.21 -0.04 0.88 0.67 1x5uA3 LYS 75 H -0.04 0.23 -0.51 -0.55 8.42 7.55 1x5uA3 LYS 75 HA -0.05 0.14 0.70 -0.75 4.32 4.36 1x5uA3 LYS 75 HB2 -0.11 -0.04 0.08 -0.04 1.87 1.75 1x5uA3 LYS 75 HB3 -0.13 0.05 0.08 -0.04 1.79 1.75 1x5uA3 LYS 75 HG2 -0.22 0.20 0.10 -0.04 1.46 1.50 1x5uA3 LYS 75 HG3 -0.20 -0.04 -0.22 -0.04 1.46 0.96 1x5uA3 LYS 75 HD2 -0.41 -0.05 0.05 -0.04 1.69 1.24 1x5uA3 LYS 75 HD3 -1.00 0.01 0.06 -0.04 1.68 0.71 1x5uA3 LYS 75 HE2 -0.20 -0.01 -0.01 -0.04 2.99 2.74 1x5uA3 LYS 75 HE3 -0.30 -0.05 -0.01 -0.04 2.99 2.59 1x5uA3 ILE 76 H -0.05 0.15 -0.10 -0.55 8.25 7.71 1x5uA3 ILE 76 HA -0.05 0.19 0.79 -0.75 4.18 4.36 1x5uA3 ILE 76 HB -0.01 -0.02 0.03 -0.04 1.89 1.84 1x5uA3 ILE 76 HG12 0.06 0.29 0.31 -0.04 1.49 2.11 1x5uA3 ILE 76 HG13 -0.05 0.02 0.14 -0.04 1.21 1.28 1x5uA3 ILE 76 HG23 -0.00 -0.01 -0.02 -0.04 0.93 0.86 1x5uA3 ILE 76 HD13 0.09 -0.01 -0.04 -0.04 0.88 0.87 1x5uA3 MET 77 H -0.06 0.51 0.06 -0.55 8.47 8.43 1x5uA3 MET 77 HA -0.12 0.09 0.55 -0.75 4.52 4.28 1x5uA3 MET 77 HB2 -0.11 0.09 0.07 -0.04 2.15 2.16 1x5uA3 MET 77 HB3 -0.33 -0.12 0.11 -0.04 2.03 1.65 1x5uA3 MET 77 HG2 -0.23 0.05 0.22 -0.04 2.63 2.63 1x5uA3 MET 77 HG3 -1.21 -0.09 0.04 -0.04 2.56 1.25 1x5uA3 MET 77 HE3 -0.44 -0.04 0.05 -0.04 2.10 1.63 1x5uA3 ASP 78 H -0.03 0.17 -1.14 -0.55 8.40 6.84 1x5uA3 ASP 78 HA 0.01 -0.07 0.88 -0.75 4.63 4.70 1x5uA3 ASP 78 HB2 0.01 0.15 0.12 -0.04 2.71 2.96 1x5uA3 ASP 78 HB3 -0.01 0.04 -0.06 -0.04 2.70 2.62 1x5uA3 MET 79 H 0.01 0.12 0.17 -0.55 8.47 8.21 1x5uA3 MET 79 HA 0.00 0.20 0.35 -0.75 4.52 4.32 1x5uA3 MET 79 HB2 -0.01 0.24 -0.15 -0.04 2.15 2.19 1x5uA3 MET 79 HB3 -0.01 -0.06 0.24 -0.04 2.03 2.16 1x5uA3 MET 79 HG2 -0.00 0.05 0.08 -0.04 2.63 2.72 1x5uA3 MET 79 HG3 -0.00 -0.04 -0.10 -0.04 2.56 2.37 1x5uA3 MET 79 HE3 -0.01 -0.00 0.03 -0.04 2.10 2.08 1x5uA3 ILE 80 H -0.00 0.02 -0.46 -0.55 8.25 7.25 1x5uA3 ILE 80 HA -0.02 0.15 0.45 -0.75 4.18 4.00 1x5uA3 ILE 80 HB -0.02 -0.03 -0.12 -0.04 1.89 1.68 1x5uA3 ILE 80 HG12 -0.04 0.06 -0.05 -0.04 1.49 1.42 1x5uA3 ILE 80 HG13 -0.04 -0.06 -0.27 -0.04 1.21 0.79 1x5uA3 ILE 80 HG23 -0.04 -0.05 -0.24 -0.04 0.93 0.56 1x5uA3 ILE 80 HD13 -0.08 0.01 -0.05 -0.04 0.88 0.72 1x5uA3 LYS 81 H -0.03 0.17 0.06 -0.55 8.42 8.07 1x5uA3 LYS 81 HA -0.00 0.24 0.78 -0.75 4.32 4.58 1x5uA3 LYS 81 HB2 -0.02 0.01 0.15 -0.04 1.87 1.98 1x5uA3 LYS 81 HB3 -0.01 -0.08 0.05 -0.04 1.79 1.71 1x5uA3 LYS 81 HG2 0.00 0.03 -0.13 -0.04 1.46 1.32 1x5uA3 LYS 81 HG3 -0.00 0.10 -0.11 -0.04 1.46 1.40 1x5uA3 LYS 81 HD2 -0.00 -0.02 -0.01 -0.04 1.69 1.62 1x5uA3 LYS 81 HD3 0.00 -0.06 -0.05 -0.04 1.68 1.53 1x5uA3 LYS 81 HE2 0.00 -0.03 -0.02 -0.04 2.99 2.90 1x5uA3 LYS 81 HE3 0.00 0.03 -0.04 -0.04 2.99 2.95 1x5uA3 LEU 82 H -0.00 0.58 0.08 -0.55 8.37 8.48 1x5uA3 LEU 82 HA -0.15 0.15 0.86 -0.75 4.35 4.45 1x5uA3 LEU 82 HB2 -0.05 0.02 -0.06 -0.04 1.64 1.50 1x5uA3 LEU 82 HB3 0.01 0.07 0.01 -0.04 1.64 1.69 1x5uA3 LEU 82 HG -0.53 -0.07 -0.03 -0.04 1.64 0.97 1x5uA3 LEU 82 HD13 -0.28 0.01 -0.00 -0.04 0.93 0.62 1x5uA3 LEU 82 HD23 0.07 -0.01 -0.08 -0.04 0.89 0.83 1x5uA3 TYR 83 H -0.44 0.16 0.11 -0.55 8.29 7.57 1x5uA3 TYR 83 HA 0.02 0.03 0.31 -0.75 4.56 4.17 1x5uA3 TYR 83 HB2 0.03 -0.01 -0.10 -0.04 3.06 2.95 1x5uA3 TYR 83 HB3 0.03 0.02 0.15 -0.04 2.98 3.13 1x5uA3 TYR 83 HD2 0.02 0.00 -0.02 -0.04 7.15 7.11 1x5uA3 TYR 83 HE2 0.02 0.02 -0.08 -0.04 6.85 6.77 1x5uA3 GLY 84 H 0.05 0.00 -0.49 -0.55 8.43 7.44 1x5uA3 GLY 84 HA2 0.04 -0.04 0.21 -0.51 4.01 3.71 1x5uA3 GLY 84 HA3 0.06 -0.00 0.35 -0.51 4.01 3.91 1x5uA3 LYS 85 H 0.03 -0.01 -0.17 -0.55 8.42 7.72 1x5uA3 LYS 85 HA 0.04 0.06 0.45 -0.75 4.32 4.12 1x5uA3 LYS 85 HB2 0.09 0.01 -0.27 -0.04 1.87 1.66 1x5uA3 LYS 85 HB3 0.06 0.14 -0.10 -0.04 1.79 1.85 1x5uA3 LYS 85 HG2 0.05 -0.03 0.22 -0.04 1.46 1.65 1x5uA3 LYS 85 HG3 0.07 0.14 -0.03 -0.04 1.46 1.61 1x5uA3 LYS 85 HD2 0.06 -0.09 -0.13 -0.04 1.69 1.49 1x5uA3 LYS 85 HD3 0.08 -0.06 -0.50 -0.04 1.68 1.16 1x5uA3 LYS 85 HE2 0.04 -0.01 -0.03 -0.04 2.99 2.95 1x5uA3 LYS 85 HE3 0.05 -0.06 -0.12 -0.04 2.99 2.82 1x5uA3 PRO 86 HA 0.01 0.30 0.52 -0.51 4.44 4.76 1x5uA3 PRO 86 HB2 0.01 0.06 0.19 -0.04 2.28 2.50 1x5uA3 PRO 86 HB3 0.01 -0.02 0.09 -0.04 2.02 2.06 1x5uA3 PRO 86 HG2 0.02 0.04 0.14 -0.04 2.03 2.19 1x5uA3 PRO 86 HG3 0.01 -0.01 0.09 -0.04 2.03 2.08 1x5uA3 PRO 86 HD2 0.03 0.12 0.15 -0.04 3.68 3.93 1x5uA3 PRO 86 HD3 0.02 0.05 0.09 -0.04 3.65 3.77 1x5uA3 ILE 87 H 0.02 0.32 0.40 -0.55 8.25 8.45 1x5uA3 ILE 87 HA 0.05 0.12 0.28 -0.75 4.18 3.87 1x5uA3 ILE 87 HB 0.07 -0.15 -0.09 -0.04 1.89 1.68 1x5uA3 ILE 87 HG12 0.01 0.04 -0.05 -0.04 1.49 1.45 1x5uA3 ILE 87 HG13 0.03 -0.11 -0.33 -0.04 1.21 0.76 1x5uA3 ILE 87 HG23 0.05 0.08 -0.04 -0.04 0.93 0.98 1x5uA3 ILE 87 HD13 0.04 0.08 -0.11 -0.04 0.88 0.84 1x5uA3 ARG 88 H 0.06 0.08 0.07 -0.55 8.46 8.12 1x5uA3 ARG 88 HA 0.03 0.01 0.98 -0.75 4.34 4.60 1x5uA3 ARG 88 HB2 0.03 0.03 0.28 -0.04 1.90 2.20 1x5uA3 ARG 88 HB3 0.00 -0.04 0.09 -0.04 1.80 1.81 1x5uA3 ARG 88 HG2 0.02 0.14 -0.27 -0.04 1.67 1.52 1x5uA3 ARG 88 HG3 0.00 -0.08 0.04 -0.04 1.67 1.59 1x5uA3 ARG 88 HD2 0.00 -0.10 0.11 -0.04 3.22 3.19 1x5uA3 ARG 88 HD3 0.01 0.31 0.03 -0.04 3.22 3.54 1x5uA3 VAL 89 H 0.05 0.09 0.24 -0.55 8.24 8.07 1x5uA3 VAL 89 HA 0.15 0.43 1.00 -0.75 4.13 4.96 1x5uA3 VAL 89 HB 0.08 0.05 -0.11 -0.04 2.12 2.09 1x5uA3 VAL 89 HG13 0.19 -0.06 -0.24 -0.04 0.97 0.82 1x5uA3 VAL 89 HG23 0.16 -0.06 -0.12 -0.04 0.95 0.89 1x5uA3 ASN 90 H 0.19 0.26 0.29 -0.55 8.53 8.72 1x5uA3 ASN 90 HA 0.08 0.10 0.59 -0.75 4.76 4.79 1x5uA3 ASN 90 HB2 0.05 -0.02 0.02 -0.04 2.88 2.88 1x5uA3 ASN 90 HB3 0.02 0.13 0.03 -0.04 2.79 2.94 1x5uA3 ASN 90 HD21 -0.07 0.01 -0.11 -0.04 7.03 6.81 1x5uA3 ASN 90 HD22 -0.52 0.01 -0.07 -0.04 7.74 7.12 1x5uA3 LYS 91 H 0.09 0.17 0.16 -0.55 8.42 8.29 1x5uA3 LYS 91 HA 0.14 0.12 0.49 -0.75 4.32 4.32 1x5uA3 LYS 91 HB2 0.07 0.06 0.20 -0.04 1.87 2.17 1x5uA3 LYS 91 HB3 0.08 -0.31 0.07 -0.04 1.79 1.59 1x5uA3 LYS 91 HG2 0.07 0.03 0.13 -0.04 1.46 1.66 1x5uA3 LYS 91 HG3 0.05 0.06 0.10 -0.04 1.46 1.62 1x5uA3 LYS 91 HD2 0.04 0.03 0.08 -0.04 1.69 1.80 1x5uA3 LYS 91 HD3 0.05 -0.15 0.10 -0.04 1.68 1.65 1x5uA3 LYS 91 HE2 0.06 0.18 0.29 -0.04 2.99 3.48 1x5uA3 LYS 91 HE3 0.10 -0.01 0.25 -0.04 2.99 3.29 1x5uA3 ALA 92 H 0.18 0.42 0.25 -0.55 8.40 8.71 1x5uA3 ALA 92 HA 0.54 0.13 0.38 -0.75 4.34 4.65 1x5uA3 ALA 92 HB3 0.17 0.06 -0.13 -0.04 1.41 1.46 1x5uA3 SER 93 H 0.07 0.08 -0.15 -0.55 8.46 7.91 1x5uA3 SER 93 HA -0.12 0.12 0.46 -0.75 4.49 4.20 1x5uA3 SER 93 HB2 -0.04 0.07 -0.04 -0.04 3.95 3.90 1x5uA3 SER 93 HB3 -0.01 -0.08 -0.10 -0.04 3.93 3.70 1x5uA3 ALA 94 H 0.04 -0.09 -0.28 -0.55 8.40 7.53 1x5uA3 ALA 94 HA 0.00 0.03 0.27 -0.75 4.34 3.89 1x5uA3 ALA 94 HB3 0.06 0.05 0.04 -0.04 1.41 1.52 1x5uA3 HIS 95 H 0.15 0.19 -0.32 -0.55 8.41 7.89 1x5uA3 HIS 95 HA -0.01 0.03 0.35 -0.75 4.63 4.24 1x5uA3 HIS 95 HB2 -0.04 -0.03 -0.00 -0.04 3.26 3.15 1x5uA3 HIS 95 HB3 -0.08 -0.01 0.03 -0.04 3.20 3.09 1x5uA3 HIS 95 HD2 0.25 0.05 0.04 -0.04 6.97 7.27 1x5uA3 HIS 95 HE1 0.18 -0.08 -0.05 -0.04 7.75 7.76 1x5uA3 ASN 96 H -0.91 0.07 -0.34 -0.55 8.53 6.81 1x5uA3 ASN 96 HA -0.25 -0.10 0.33 -0.75 4.76 3.98 1x5uA3 ASN 96 HB2 -0.41 0.02 0.12 -0.04 2.88 2.56 1x5uA3 ASN 96 HB3 -0.22 0.09 0.20 -0.04 2.79 2.81 1x5uA3 ASN 96 HD21 -0.09 -0.01 -0.04 -0.04 7.03 6.85 1x5uA3 ASN 96 HD22 -0.05 -0.02 -0.08 -0.04 7.74 7.55 1x5uA3 LYS 97 H -0.03 0.03 0.17 -0.55 8.42 8.04 1x5uA3 LYS 97 HA -0.02 0.16 0.57 -0.75 4.32 4.28 1x5uA3 LYS 97 HB2 0.00 -0.08 0.24 -0.04 1.87 1.99 1x5uA3 LYS 97 HB3 -0.00 -0.01 0.11 -0.04 1.79 1.85 1x5uA3 LYS 97 HG2 0.02 0.16 0.12 -0.04 1.46 1.71 1x5uA3 LYS 97 HG3 0.02 -0.07 0.08 -0.04 1.46 1.44 1x5uA3 LYS 97 HD2 0.00 0.07 0.05 -0.04 1.69 1.77 1x5uA3 LYS 97 HD3 0.01 -0.00 0.03 -0.04 1.68 1.68 1x5uA3 LYS 97 HE2 0.01 -0.04 0.02 -0.04 2.99 2.94 1x5uA3 LYS 97 HE3 0.00 -0.01 0.01 -0.04 2.99 2.96 1x5uA3 ASN 98 H -0.03 0.45 0.25 -0.55 8.53 8.65 1x5uA3 ASN 98 HA -0.02 0.13 0.77 -0.75 4.76 4.89 1x5uA3 ASN 98 HB2 -0.04 -0.01 -0.08 -0.04 2.88 2.71 1x5uA3 ASN 98 HB3 -0.03 0.03 -0.01 -0.04 2.79 2.74 1x5uA3 ASN 98 HD21 -0.02 0.02 0.01 -0.04 7.03 7.00 1x5uA3 ASN 98 HD22 -0.02 0.02 0.03 -0.04 7.74 7.73 1x5uA3 LEU 99 H -0.01 0.21 0.17 -0.55 8.37 8.19 1x5uA3 LEU 99 HA -0.01 0.14 0.70 -0.75 4.35 4.42 1x5uA3 LEU 99 HB2 -0.01 -0.01 0.03 -0.04 1.64 1.62 1x5uA3 LEU 99 HB3 -0.01 0.11 -0.22 -0.04 1.64 1.48 1x5uA3 LEU 99 HG -0.01 -0.05 0.06 -0.04 1.64 1.61 1x5uA3 LEU 99 HD13 -0.00 0.00 -0.26 -0.04 0.93 0.63 1x5uA3 LEU 99 HD23 -0.00 0.01 -0.07 -0.04 0.89 0.79 1x5uA3 SER 100 H -0.01 0.30 0.18 -0.55 8.46 8.39 1x5uA3 SER 100 HA -0.00 0.09 0.55 -0.75 4.49 4.37 1x5uA3 SER 100 HB2 -0.00 0.02 0.09 -0.04 3.95 4.01 1x5uA3 SER 100 HB3 -0.01 0.10 -0.13 -0.04 3.93 3.86 1x5uA3 GLY 101 H -0.00 0.15 0.15 -0.55 8.43 8.18 1x5uA3 GLY 101 HA2 -0.00 0.22 0.86 -0.51 4.01 4.58 1x5uA3 GLY 101 HA3 -0.00 -0.00 0.33 -0.51 4.01 3.83 1x5uA3 PRO 102 HA -0.00 0.12 0.40 -0.51 4.44 4.45 1x5uA3 PRO 102 HB2 -0.00 -0.01 -0.01 -0.04 2.28 2.22 1x5uA3 PRO 102 HB3 -0.00 0.07 0.10 -0.04 2.02 2.14 1x5uA3 PRO 102 HG2 -0.00 -0.05 0.13 -0.04 2.03 2.06 1x5uA3 PRO 102 HG3 -0.00 0.09 0.11 -0.04 2.03 2.18 1x5uA3 PRO 102 HD2 -0.00 0.07 0.27 -0.04 3.68 3.98 1x5uA3 PRO 102 HD3 -0.00 0.24 0.25 -0.04 3.65 4.10 1x5uA3 SER 103 H -0.00 0.07 -0.17 -0.55 8.46 7.81 1x5uA3 SER 103 HA -0.00 0.03 0.24 -0.75 4.49 4.00 1x5uA3 SER 103 HB2 -0.00 0.18 -0.31 -0.04 3.95 3.78 1x5uA3 SER 103 HB3 -0.00 -0.02 0.19 -0.04 3.93 4.05 1x5uA3 SER 104 H -0.00 0.01 -0.22 -0.55 8.46 7.70 1x5uA3 SER 104 HA -0.00 0.16 0.79 -0.75 4.49 4.68 1x5uA3 SER 104 HB2 -0.00 0.03 -0.08 -0.04 3.95 3.86 1x5uA3 SER 104 HB3 -0.00 -0.01 -0.02 -0.04 3.93 3.86 1x5uA3 GLY 105 H -0.00 0.15 0.05 -0.55 8.43 8.09 1x5uA3 GLY 105 HA2 -0.00 0.04 0.16 -0.51 4.01 3.70 1x5uA3 GLY 105 HA3 -0.00 0.24 0.70 -0.51 4.01 4.45