============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. PHE 20 1.000 -10.479 -11.839 -3.727 -99.200 -91.000 TYR 33 0.840 -0.861 6.232 7.944 -99.200 -91.000 PHE 83 1.000 -3.778 -2.341 11.664 -99.200 -91.000 TRP 87 1.040 -7.089 5.249 5.357 -99.200 -91.000 TRP6 87 1.020 -9.292 4.348 5.099 -99.200 -91.000 PHE 100 1.000 -17.123 0.425 -0.472 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1uwdA15 MET 2 H 0.00 -0.04 0.12 -0.55 8.47 8.01 1uwdA15 MET 2 HA 0.00 0.00 0.23 -0.75 4.52 4.00 1uwdA15 MET 2 HB2 0.00 0.02 -0.07 -0.04 2.15 2.06 1uwdA15 MET 2 HB3 0.00 0.00 0.04 -0.04 2.03 2.03 1uwdA15 MET 2 HG2 0.00 -0.14 0.00 -0.04 2.63 2.45 1uwdA15 MET 2 HG3 0.00 0.02 -0.04 -0.04 2.56 2.50 1uwdA15 MET 2 HE3 0.00 0.00 -0.01 -0.04 2.10 2.05 1uwdA15 SER 3 H 0.00 -0.01 0.05 -0.55 8.46 7.94 1uwdA15 SER 3 HA 0.00 0.20 0.74 -0.75 4.49 4.69 1uwdA15 SER 3 HB2 0.00 0.06 0.15 -0.04 3.95 4.12 1uwdA15 SER 3 HB3 0.00 0.10 -0.11 -0.04 3.93 3.88 1uwdA15 LYS 4 H 0.00 0.15 0.03 -0.55 8.42 8.04 1uwdA15 LYS 4 HA 0.00 0.05 0.36 -0.75 4.32 3.98 1uwdA15 LYS 4 HB2 0.00 -0.06 0.01 -0.04 1.87 1.78 1uwdA15 LYS 4 HB3 0.00 0.11 0.02 -0.04 1.79 1.88 1uwdA15 LYS 4 HG2 0.00 0.19 0.21 -0.04 1.46 1.83 1uwdA15 LYS 4 HG3 0.00 -0.05 0.08 -0.04 1.46 1.45 1uwdA15 LYS 4 HD2 0.00 -0.06 0.01 -0.04 1.69 1.61 1uwdA15 LYS 4 HD3 0.00 0.01 0.10 -0.04 1.68 1.74 1uwdA15 LYS 4 HE2 -0.00 0.25 -0.31 -0.04 2.99 2.89 1uwdA15 LYS 4 HE3 -0.00 -0.04 -0.03 -0.04 2.99 2.87 1uwdA15 LYS 5 H 0.00 -0.17 -0.16 -0.55 8.42 7.53 1uwdA15 LYS 5 HA 0.00 0.29 0.80 -0.75 4.32 4.66 1uwdA15 LYS 5 HB2 0.00 0.07 0.07 -0.04 1.87 1.97 1uwdA15 LYS 5 HB3 0.00 0.06 -0.15 -0.04 1.79 1.66 1uwdA15 LYS 5 HG2 0.00 -0.17 -0.12 -0.04 1.46 1.13 1uwdA15 LYS 5 HG3 0.00 0.12 -0.14 -0.04 1.46 1.40 1uwdA15 LYS 5 HD2 0.00 0.06 0.01 -0.04 1.69 1.72 1uwdA15 LYS 5 HD3 0.00 -0.03 -0.02 -0.04 1.68 1.59 1uwdA15 LYS 5 HE2 0.00 -0.05 -0.05 -0.04 2.99 2.85 1uwdA15 LYS 5 HE3 0.00 0.03 -0.10 -0.04 2.99 2.88 1uwdA15 VAL 6 H 0.00 0.21 0.13 -0.55 8.24 8.03 1uwdA15 VAL 6 HA 0.00 0.14 0.75 -0.75 4.13 4.27 1uwdA15 VAL 6 HB 0.00 0.01 -0.07 -0.04 2.12 2.03 1uwdA15 VAL 6 HG13 0.00 -0.01 -0.08 -0.04 0.97 0.84 1uwdA15 VAL 6 HG23 0.00 0.05 -0.35 -0.04 0.95 0.62 1uwdA15 THR 7 H 0.00 0.16 0.17 -0.55 8.28 8.06 1uwdA15 THR 7 HA 0.00 0.25 0.78 -0.75 4.39 4.66 1uwdA15 THR 7 HB 0.00 -0.00 0.15 -0.04 4.32 4.44 1uwdA15 THR 7 HG23 0.00 0.07 -0.18 -0.04 1.22 1.08 1uwdA15 LYS 8 H 0.00 0.26 0.15 -0.55 8.42 8.29 1uwdA15 LYS 8 HA 0.00 0.10 0.33 -0.75 4.32 3.99 1uwdA15 LYS 8 HB2 0.01 0.09 -0.00 -0.04 1.87 1.92 1uwdA15 LYS 8 HB3 0.01 0.07 -0.00 -0.04 1.79 1.82 1uwdA15 LYS 8 HG2 0.01 -0.09 0.14 -0.04 1.46 1.48 1uwdA15 LYS 8 HG3 0.01 -0.00 0.12 -0.04 1.46 1.54 1uwdA15 LYS 8 HD2 0.01 0.23 0.06 -0.04 1.69 1.94 1uwdA15 LYS 8 HD3 0.01 -0.02 0.10 -0.04 1.68 1.73 1uwdA15 LYS 8 HE2 0.01 -0.03 0.04 -0.04 2.99 2.97 1uwdA15 LYS 8 HE3 0.01 0.09 0.10 -0.04 2.99 3.14 1uwdA15 GLU 9 H 0.00 0.06 -0.15 -0.55 8.60 7.96 1uwdA15 GLU 9 HA 0.01 0.16 0.38 -0.75 4.29 4.08 1uwdA15 GLU 9 HB2 0.00 0.01 0.08 -0.04 2.09 2.15 1uwdA15 GLU 9 HB3 0.00 0.00 0.02 -0.04 1.99 1.98 1uwdA15 GLU 9 HG2 0.00 0.04 -0.05 -0.04 2.34 2.29 1uwdA15 GLU 9 HG3 0.00 0.01 0.05 -0.04 2.34 2.37 1uwdA15 ASP 10 H 0.00 0.07 -0.35 -0.55 8.40 7.58 1uwdA15 ASP 10 HA 0.00 0.12 0.35 -0.75 4.63 4.35 1uwdA15 ASP 10 HB2 0.00 -0.00 0.16 -0.04 2.71 2.82 1uwdA15 ASP 10 HB3 0.00 0.11 -0.00 -0.04 2.70 2.77 1uwdA15 VAL 11 H 0.00 0.36 -0.14 -0.55 8.24 7.91 1uwdA15 VAL 11 HA -0.00 0.09 0.40 -0.75 4.13 3.86 1uwdA15 VAL 11 HB -0.00 0.13 0.09 -0.04 2.12 2.30 1uwdA15 VAL 11 HG13 -0.01 -0.00 -0.12 -0.04 0.97 0.80 1uwdA15 VAL 11 HG23 -0.00 0.04 -0.04 -0.04 0.95 0.90 1uwdA15 LEU 12 H 0.00 0.30 -0.40 -0.55 8.37 7.72 1uwdA15 LEU 12 HA -0.00 -0.00 0.32 -0.75 4.35 3.91 1uwdA15 LEU 12 HB2 0.00 0.15 0.14 -0.04 1.64 1.90 1uwdA15 LEU 12 HB3 0.00 -0.01 -0.03 -0.04 1.64 1.57 1uwdA15 LEU 12 HG 0.00 -0.02 0.01 -0.04 1.64 1.59 1uwdA15 LEU 12 HD13 0.01 -0.01 -0.05 -0.04 0.93 0.83 1uwdA15 LEU 12 HD23 0.00 -0.00 -0.06 -0.04 0.89 0.79 1uwdA15 ASN 13 H 0.00 0.33 -0.23 -0.55 8.53 8.08 1uwdA15 ASN 13 HA 0.00 0.02 0.41 -0.75 4.76 4.43 1uwdA15 ASN 13 HB2 0.00 0.09 0.19 -0.04 2.88 3.12 1uwdA15 ASN 13 HB3 0.00 0.08 -0.02 -0.04 2.79 2.81 1uwdA15 ASN 13 HD21 0.00 0.01 0.01 -0.04 7.03 7.00 1uwdA15 ASN 13 HD22 0.00 -0.02 -0.01 -0.04 7.74 7.68 1uwdA15 ALA 14 H -0.00 0.39 -0.33 -0.55 8.40 7.92 1uwdA15 ALA 14 HA 0.00 0.07 0.40 -0.75 4.34 4.06 1uwdA15 ALA 14 HB3 -0.00 0.04 0.08 -0.04 1.41 1.49 1uwdA15 LEU 15 H -0.00 0.57 -0.04 -0.55 8.37 8.34 1uwdA15 LEU 15 HA -0.01 0.03 0.22 -0.75 4.35 3.84 1uwdA15 LEU 15 HB2 -0.01 0.15 0.13 -0.04 1.64 1.87 1uwdA15 LEU 15 HB3 -0.02 -0.18 0.08 -0.04 1.64 1.49 1uwdA15 LEU 15 HG -0.01 0.10 0.02 -0.04 1.64 1.71 1uwdA15 LEU 15 HD13 -0.02 -0.02 -0.09 -0.04 0.93 0.75 1uwdA15 LEU 15 HD23 -0.02 -0.02 0.04 -0.04 0.89 0.84 1uwdA15 LYS 16 H -0.00 0.34 -0.73 -0.55 8.42 7.47 1uwdA15 LYS 16 HA 0.00 -0.17 0.25 -0.75 4.32 3.65 1uwdA15 LYS 16 HB2 0.00 0.34 0.02 -0.04 1.87 2.20 1uwdA15 LYS 16 HB3 0.00 -0.05 0.08 -0.04 1.79 1.79 1uwdA15 LYS 16 HG2 0.01 -0.17 0.03 -0.04 1.46 1.29 1uwdA15 LYS 16 HG3 0.00 0.22 0.05 -0.04 1.46 1.69 1uwdA15 LYS 16 HD2 0.00 0.04 0.03 -0.04 1.69 1.72 1uwdA15 LYS 16 HD3 0.00 -0.02 0.02 -0.04 1.68 1.65 1uwdA15 LYS 16 HE2 0.01 -0.08 -0.04 -0.04 2.99 2.84 1uwdA15 LYS 16 HE3 0.01 0.00 -0.06 -0.04 2.99 2.90 1uwdA15 ASN 17 H 0.00 0.21 -0.86 -0.55 8.53 7.34 1uwdA15 ASN 17 HA 0.01 0.11 0.65 -0.75 4.76 4.77 1uwdA15 ASN 17 HB2 0.01 -0.05 0.07 -0.04 2.88 2.87 1uwdA15 ASN 17 HB3 0.01 0.02 -0.02 -0.04 2.79 2.75 1uwdA15 ASN 17 HD21 0.00 -0.06 0.02 -0.04 7.03 6.96 1uwdA15 ASN 17 HD22 0.00 -0.01 0.01 -0.04 7.74 7.70 1uwdA15 VAL 18 H 0.00 0.43 0.05 -0.55 8.24 8.17 1uwdA15 VAL 18 HA 0.03 0.13 0.77 -0.75 4.13 4.30 1uwdA15 VAL 18 HB -0.00 0.06 0.19 -0.04 2.12 2.33 1uwdA15 VAL 18 HG13 0.00 -0.04 -0.17 -0.04 0.97 0.72 1uwdA15 VAL 18 HG23 0.01 0.02 -0.12 -0.04 0.95 0.82 1uwdA15 ILE 19 H 0.04 0.28 -0.01 -0.55 8.25 8.01 1uwdA15 ILE 19 HA 0.01 0.05 0.35 -0.75 4.18 3.84 1uwdA15 ILE 19 HB 0.03 -0.01 -0.06 -0.04 1.89 1.81 1uwdA15 ILE 19 HG12 0.01 0.08 -0.17 -0.04 1.49 1.38 1uwdA15 ILE 19 HG13 -0.01 0.06 -0.11 -0.04 1.21 1.11 1uwdA15 ILE 19 HG23 -0.04 0.02 -0.46 -0.04 0.93 0.40 1uwdA15 ILE 19 HD13 0.00 0.00 -0.25 -0.04 0.88 0.59 1uwdA15 ASP 20 H 0.01 0.60 0.08 -0.55 8.40 8.54 1uwdA15 ASP 20 HA 0.05 0.04 0.60 -0.75 4.63 4.56 1uwdA15 ASP 20 HB2 -0.02 0.07 0.14 -0.04 2.71 2.86 1uwdA15 ASP 20 HB3 -0.00 0.00 0.22 -0.04 2.70 2.87 1uwdA15 PHE 21 H 0.20 0.15 0.13 -0.55 8.34 8.27 1uwdA15 PHE 21 HA -0.00 0.16 0.17 -0.75 4.62 4.19 1uwdA15 PHE 21 HB2 -0.01 -0.01 0.12 -0.04 3.15 3.20 1uwdA15 PHE 21 HB3 -0.01 -0.01 -0.03 -0.04 3.06 2.96 1uwdA15 PHE 21 HD2 -0.00 0.02 -0.04 -0.04 7.28 7.21 1uwdA15 PHE 21 HE2 -0.00 0.02 -0.01 -0.04 7.38 7.35 1uwdA15 PHE 21 HZ 0.00 0.01 -0.00 -0.04 7.32 7.29 1uwdA15 GLU 22 H 0.09 -0.08 -0.23 -0.55 8.60 7.84 1uwdA15 GLU 22 HA 0.03 0.18 0.56 -0.75 4.29 4.31 1uwdA15 GLU 22 HB2 0.03 -0.03 0.09 -0.04 2.09 2.13 1uwdA15 GLU 22 HB3 -0.00 -0.13 0.11 -0.04 1.99 1.92 1uwdA15 GLU 22 HG2 -0.03 -0.04 -0.00 -0.04 2.34 2.22 1uwdA15 GLU 22 HG3 -0.06 0.06 -0.16 -0.04 2.34 2.13 1uwdA15 LEU 23 H -0.02 -0.08 -0.11 -0.55 8.37 7.61 1uwdA15 LEU 23 HA -0.09 0.15 0.28 -0.75 4.35 3.93 1uwdA15 LEU 23 HB2 -0.02 -0.12 0.11 -0.04 1.64 1.56 1uwdA15 LEU 23 HB3 0.05 0.02 -0.06 -0.04 1.64 1.61 1uwdA15 LEU 23 HG -0.05 -0.02 0.00 -0.04 1.64 1.54 1uwdA15 LEU 23 HD13 -0.13 0.03 0.01 -0.04 0.93 0.79 1uwdA15 LEU 23 HD23 -0.11 -0.01 -0.06 -0.04 0.89 0.67 1uwdA15 GLY 24 H -0.01 0.48 -0.17 -0.55 8.43 8.18 1uwdA15 GLY 24 HA2 0.00 0.10 0.21 -0.51 4.01 3.82 1uwdA15 GLY 24 HA3 -0.08 0.04 0.18 -0.51 4.01 3.65 1uwdA15 LEU 25 H 0.04 0.12 -0.17 -0.55 8.37 7.81 1uwdA15 LEU 25 HA 0.01 0.19 0.47 -0.75 4.35 4.28 1uwdA15 LEU 25 HB2 0.07 0.01 -0.01 -0.04 1.64 1.67 1uwdA15 LEU 25 HB3 0.04 -0.11 0.16 -0.04 1.64 1.69 1uwdA15 LEU 25 HG 0.02 -0.05 0.02 -0.04 1.64 1.59 1uwdA15 LEU 25 HD13 0.00 0.04 0.13 -0.04 0.93 1.06 1uwdA15 LEU 25 HD23 0.03 0.07 -0.19 -0.04 0.89 0.76 1uwdA15 ASP 26 H 0.02 0.16 0.11 -0.55 8.40 8.14 1uwdA15 ASP 26 HA 0.00 0.30 0.71 -0.75 4.63 4.89 1uwdA15 ASP 26 HB2 0.00 0.27 -0.01 -0.04 2.71 2.93 1uwdA15 ASP 26 HB3 0.01 0.14 -0.05 -0.04 2.70 2.75 1uwdA15 VAL 27 H -0.02 0.34 0.16 -0.55 8.24 8.16 1uwdA15 VAL 27 HA -0.06 0.06 0.33 -0.75 4.13 3.71 1uwdA15 VAL 27 HB -0.09 -0.01 -0.02 -0.04 2.12 1.96 1uwdA15 VAL 27 HG13 -0.08 0.03 0.06 -0.04 0.97 0.94 1uwdA15 VAL 27 HG23 -0.03 0.02 -0.06 -0.04 0.95 0.83 1uwdA15 VAL 28 H -0.00 0.12 -0.24 -0.55 8.24 7.56 1uwdA15 VAL 28 HA 0.01 0.16 0.37 -0.75 4.13 3.91 1uwdA15 VAL 28 HB 0.01 -0.05 -0.00 -0.04 2.12 2.04 1uwdA15 VAL 28 HG13 0.02 0.03 -0.11 -0.04 0.97 0.86 1uwdA15 VAL 28 HG23 -0.00 0.06 -0.02 -0.04 0.95 0.95 1uwdA15 SER 29 H 0.02 -0.03 -0.30 -0.55 8.46 7.61 1uwdA15 SER 29 HA 0.04 0.11 0.45 -0.75 4.49 4.34 1uwdA15 SER 29 HB2 0.03 0.04 0.12 -0.04 3.95 4.10 1uwdA15 SER 29 HB3 0.05 -0.01 0.01 -0.04 3.93 3.95 1uwdA15 LEU 30 H 0.05 0.40 -0.21 -0.55 8.37 8.07 1uwdA15 LEU 30 HA 0.26 -0.01 0.34 -0.75 4.35 4.19 1uwdA15 LEU 30 HB2 -0.02 -0.03 0.08 -0.04 1.64 1.62 1uwdA15 LEU 30 HB3 -0.05 0.00 -0.04 -0.04 1.64 1.51 1uwdA15 LEU 30 HG 0.15 0.03 -0.01 -0.04 1.64 1.77 1uwdA15 LEU 30 HD13 0.01 -0.02 -0.17 -0.04 0.93 0.70 1uwdA15 LEU 30 HD23 -0.37 -0.02 -0.00 -0.04 0.89 0.45 1uwdA15 GLY 31 H 0.11 0.28 -0.87 -0.55 8.43 7.40 1uwdA15 GLY 31 HA2 0.20 0.01 0.39 -0.51 4.01 4.10 1uwdA15 GLY 31 HA3 0.11 0.05 0.31 -0.51 4.01 3.96 1uwdA15 LEU 32 H 0.05 0.27 -0.27 -0.55 8.37 7.88 1uwdA15 LEU 32 HA -0.09 0.16 0.53 -0.75 4.35 4.19 1uwdA15 LEU 32 HB2 -0.15 -0.10 0.00 -0.04 1.64 1.35 1uwdA15 LEU 32 HB3 -0.30 -0.07 0.15 -0.04 1.64 1.38 1uwdA15 LEU 32 HG -0.19 0.05 -0.06 -0.04 1.64 1.39 1uwdA15 LEU 32 HD13 -0.25 -0.06 0.07 -0.04 0.93 0.64 1uwdA15 LEU 32 HD23 -0.94 0.02 -0.28 -0.04 0.89 -0.36 1uwdA15 VAL 33 H -0.19 -0.07 0.05 -0.55 8.24 7.48 1uwdA15 VAL 33 HA -0.12 -0.02 0.46 -0.75 4.13 3.70 1uwdA15 VAL 33 HB -0.01 0.27 0.26 -0.04 2.12 2.60 1uwdA15 VAL 33 HG13 0.01 0.01 -0.27 -0.04 0.97 0.69 1uwdA15 VAL 33 HG23 -0.03 -0.03 -0.16 -0.04 0.95 0.68 1uwdA15 TYR 34 H 0.01 0.60 0.33 -0.55 8.29 8.68 1uwdA15 TYR 34 HA 0.04 0.23 0.68 -0.75 4.56 4.75 1uwdA15 TYR 34 HB2 0.00 -0.06 0.03 -0.04 3.06 2.99 1uwdA15 TYR 34 HB3 0.02 -0.03 0.01 -0.04 2.98 2.94 1uwdA15 TYR 34 HD2 0.03 -0.01 -0.07 -0.04 7.15 7.05 1uwdA15 TYR 34 HE2 0.07 0.18 -0.06 -0.04 6.85 7.00 1uwdA15 ASP 35 H 0.09 0.37 0.39 -0.55 8.40 8.70 1uwdA15 ASP 35 HA 0.06 0.18 0.65 -0.75 4.63 4.77 1uwdA15 ASP 35 HB2 0.07 0.06 -0.16 -0.04 2.71 2.64 1uwdA15 ASP 35 HB3 0.05 -0.13 -0.02 -0.04 2.70 2.55 1uwdA15 ILE 36 H 0.02 0.33 0.20 -0.55 8.25 8.25 1uwdA15 ILE 36 HA 0.01 0.25 0.75 -0.75 4.18 4.44 1uwdA15 ILE 36 HB 0.01 -0.05 0.08 -0.04 1.89 1.89 1uwdA15 ILE 36 HG12 -0.00 0.01 -0.01 -0.04 1.49 1.44 1uwdA15 ILE 36 HG13 0.01 -0.05 -0.47 -0.04 1.21 0.67 1uwdA15 ILE 36 HG23 0.00 -0.01 -0.12 -0.04 0.93 0.76 1uwdA15 ILE 36 HD13 0.00 0.01 -0.06 -0.04 0.88 0.80 1uwdA15 GLN 37 H 0.01 0.83 0.33 -0.55 8.47 9.10 1uwdA15 GLN 37 HA 0.01 0.06 0.69 -0.75 4.36 4.36 1uwdA15 GLN 37 HB2 0.01 -0.00 0.01 -0.04 2.15 2.13 1uwdA15 GLN 37 HB3 0.01 0.06 -0.05 -0.04 2.02 2.00 1uwdA15 GLN 37 HG2 0.01 0.07 0.00 -0.04 2.40 2.44 1uwdA15 GLN 37 HG3 0.01 -0.02 0.00 -0.04 2.39 2.33 1uwdA15 GLN 37 HE21 0.02 -0.03 -0.15 -0.04 6.97 6.76 1uwdA15 GLN 37 HE22 0.01 0.03 -0.07 -0.04 7.69 7.61 1uwdA15 ILE 38 H 0.00 0.22 0.12 -0.55 8.25 8.04 1uwdA15 ILE 38 HA 0.00 0.28 0.77 -0.75 4.18 4.48 1uwdA15 ILE 38 HB 0.00 0.03 0.03 -0.04 1.89 1.92 1uwdA15 ILE 38 HG12 0.00 0.04 -0.33 -0.04 1.49 1.16 1uwdA15 ILE 38 HG13 0.00 0.06 -0.36 -0.04 1.21 0.88 1uwdA15 ILE 38 HG23 0.00 0.05 -0.31 -0.04 0.93 0.63 1uwdA15 ILE 38 HD13 0.00 -0.05 -0.34 -0.04 0.88 0.45 1uwdA15 ASP 39 H 0.00 0.25 0.05 -0.55 8.40 8.15 1uwdA15 ASP 39 HA 0.00 0.21 0.54 -0.75 4.63 4.63 1uwdA15 ASP 39 HB2 0.00 0.13 0.09 -0.04 2.71 2.90 1uwdA15 ASP 39 HB3 0.00 -0.11 0.11 -0.04 2.70 2.66 1uwdA15 ASP 40 H 0.00 0.16 0.20 -0.55 8.40 8.21 1uwdA15 ASP 40 HA 0.00 0.15 0.59 -0.75 4.63 4.62 1uwdA15 ASP 40 HB2 0.00 0.03 0.17 -0.04 2.71 2.86 1uwdA15 ASP 40 HB3 0.00 -0.02 0.10 -0.04 2.70 2.75 1uwdA15 GLN 41 H 0.00 -0.04 -0.17 -0.55 8.47 7.71 1uwdA15 GLN 41 HA 0.00 0.26 0.68 -0.75 4.36 4.54 1uwdA15 GLN 41 HB2 0.00 -0.09 0.06 -0.04 2.15 2.08 1uwdA15 GLN 41 HB3 0.00 0.06 0.11 -0.04 2.02 2.15 1uwdA15 GLN 41 HG2 0.00 0.08 0.02 -0.04 2.40 2.46 1uwdA15 GLN 41 HG3 0.00 -0.03 -0.11 -0.04 2.39 2.21 1uwdA15 GLN 41 HE21 0.00 -0.15 0.04 -0.04 6.97 6.81 1uwdA15 GLN 41 HE22 0.00 0.04 0.01 -0.04 7.69 7.70 1uwdA15 ASN 42 H 0.00 0.28 -0.68 -0.55 8.53 7.58 1uwdA15 ASN 42 HA 0.00 0.13 0.18 -0.75 4.76 4.32 1uwdA15 ASN 42 HB2 0.00 0.15 0.13 -0.04 2.88 3.12 1uwdA15 ASN 42 HB3 0.00 -0.09 0.12 -0.04 2.79 2.78 1uwdA15 ASN 42 HD21 0.00 0.38 0.19 -0.04 7.03 7.56 1uwdA15 ASN 42 HD22 0.00 0.06 -0.01 -0.04 7.74 7.75 1uwdA15 ASN 43 H 0.00 -0.08 -0.49 -0.55 8.53 7.42 1uwdA15 ASN 43 HA -0.00 0.11 0.54 -0.75 4.76 4.66 1uwdA15 ASN 43 HB2 0.00 -0.13 0.09 -0.04 2.88 2.79 1uwdA15 ASN 43 HB3 0.00 0.06 -0.08 -0.04 2.79 2.72 1uwdA15 ASN 43 HD21 0.00 -0.05 -0.03 -0.04 7.03 6.91 1uwdA15 ASN 43 HD22 0.00 0.08 -0.03 -0.04 7.74 7.74 1uwdA15 VAL 44 H -0.00 0.54 0.27 -0.55 8.24 8.50 1uwdA15 VAL 44 HA 0.00 0.03 0.55 -0.75 4.13 3.95 1uwdA15 VAL 44 HB -0.00 0.10 0.20 -0.04 2.12 2.37 1uwdA15 VAL 44 HG13 -0.00 -0.02 -0.17 -0.04 0.97 0.73 1uwdA15 VAL 44 HG23 -0.00 0.03 -0.05 -0.04 0.95 0.89 1uwdA15 LYS 45 H 0.00 0.75 0.41 -0.55 8.42 9.03 1uwdA15 LYS 45 HA -0.00 0.24 1.01 -0.75 4.32 4.82 1uwdA15 LYS 45 HB2 0.00 -0.02 -0.16 -0.04 1.87 1.65 1uwdA15 LYS 45 HB3 0.00 0.04 0.18 -0.04 1.79 1.97 1uwdA15 LYS 45 HG2 0.01 -0.03 -0.18 -0.04 1.46 1.21 1uwdA15 LYS 45 HG3 0.00 0.04 0.06 -0.04 1.46 1.52 1uwdA15 LYS 45 HD2 0.00 -0.01 -0.05 -0.04 1.69 1.59 1uwdA15 LYS 45 HD3 0.01 -0.03 -0.05 -0.04 1.68 1.57 1uwdA15 LYS 45 HE2 0.01 -0.01 -0.07 -0.04 2.99 2.87 1uwdA15 LYS 45 HE3 0.01 0.01 -0.11 -0.04 2.99 2.85 1uwdA15 VAL 46 H -0.00 0.71 0.34 -0.55 8.24 8.74 1uwdA15 VAL 46 HA 0.01 0.24 0.99 -0.75 4.13 4.60 1uwdA15 VAL 46 HB -0.02 -0.06 0.08 -0.04 2.12 2.08 1uwdA15 VAL 46 HG13 -0.03 0.03 -0.18 -0.04 0.97 0.75 1uwdA15 VAL 46 HG23 -0.01 -0.01 -0.28 -0.04 0.95 0.61 1uwdA15 LEU 47 H 0.03 0.55 0.23 -0.55 8.37 8.64 1uwdA15 LEU 47 HA 0.03 0.18 0.95 -0.75 4.35 4.76 1uwdA15 LEU 47 HB2 0.08 -0.04 0.20 -0.04 1.64 1.84 1uwdA15 LEU 47 HB3 0.19 0.05 0.09 -0.04 1.64 1.92 1uwdA15 LEU 47 HG 0.06 0.03 0.06 -0.04 1.64 1.74 1uwdA15 LEU 47 HD13 0.03 -0.01 -0.08 -0.04 0.93 0.83 1uwdA15 LEU 47 HD23 0.05 0.02 -0.03 -0.04 0.89 0.88 1uwdA15 MET 48 H -0.04 0.78 0.22 -0.55 8.47 8.88 1uwdA15 MET 48 HA -0.18 0.01 0.77 -0.75 4.52 4.37 1uwdA15 MET 48 HB2 -0.09 -0.02 -0.02 -0.04 2.15 1.98 1uwdA15 MET 48 HB3 -0.10 0.07 -0.02 -0.04 2.03 1.94 1uwdA15 MET 48 HG2 -0.19 0.03 -0.09 -0.04 2.63 2.34 1uwdA15 MET 48 HG3 -0.19 -0.10 0.16 -0.04 2.56 2.40 1uwdA15 MET 48 HE3 -0.12 0.02 -0.08 -0.04 2.10 1.87 1uwdA15 THR 49 H -0.32 0.31 0.21 -0.55 8.28 7.93 1uwdA15 THR 49 HA -0.41 -0.05 0.19 -0.75 4.39 3.38 1uwdA15 THR 49 HB -0.14 0.19 0.02 -0.04 4.32 4.34 1uwdA15 THR 49 HG23 -0.55 -0.03 -0.24 -0.04 1.22 0.37 1uwdA15 MET 50 H -0.64 0.19 -0.04 -0.55 8.47 7.43 1uwdA15 MET 50 HA -0.30 0.11 0.75 -0.75 4.52 4.33 1uwdA15 MET 50 HB2 -0.02 0.05 -0.04 -0.04 2.15 2.10 1uwdA15 MET 50 HB3 -0.03 -0.08 0.03 -0.04 2.03 1.91 1uwdA15 MET 50 HG2 0.02 0.03 0.04 -0.04 2.63 2.68 1uwdA15 MET 50 HG3 -0.09 -0.06 0.08 -0.04 2.56 2.45 1uwdA15 MET 50 HE3 -0.05 -0.00 -0.11 -0.04 2.10 1.90 1uwdA15 THR 51 H -0.41 0.06 0.07 -0.55 8.28 7.44 1uwdA15 THR 51 HA -0.92 0.14 0.57 -0.75 4.39 3.43 1uwdA15 THR 51 HB -1.06 0.06 0.09 -0.04 4.32 3.37 1uwdA15 THR 51 HG23 -0.20 -0.02 0.07 -0.04 1.22 1.02 1uwdA15 THR 52 H -0.03 0.03 -0.05 -0.55 8.28 7.69 1uwdA15 THR 52 HA 0.15 0.34 0.82 -0.75 4.39 4.95 1uwdA15 THR 52 HB 0.02 -0.02 -0.02 -0.04 4.32 4.25 1uwdA15 THR 52 HG23 0.06 0.03 -0.28 -0.04 1.22 0.99 1uwdA15 PRO 53 HA -0.31 0.11 0.69 -0.51 4.44 4.42 1uwdA15 PRO 53 HB2 -0.44 0.05 0.05 -0.04 2.28 1.90 1uwdA15 PRO 53 HB3 -1.57 0.05 0.10 -0.04 2.02 0.56 1uwdA15 PRO 53 HG2 -0.21 0.02 0.11 -0.04 2.03 1.91 1uwdA15 PRO 53 HG3 -0.38 0.13 0.08 -0.04 2.03 1.82 1uwdA15 PRO 53 HD2 -0.04 0.11 0.24 -0.04 3.68 3.95 1uwdA15 PRO 53 HD3 -0.02 0.27 0.13 -0.04 3.65 4.00 1uwdA15 MET 54 H -0.08 0.15 -0.08 -0.55 8.47 7.91 1uwdA15 MET 54 HA -0.06 0.12 0.24 -0.75 4.52 4.07 1uwdA15 MET 54 HB2 -0.03 0.05 0.14 -0.04 2.15 2.27 1uwdA15 MET 54 HB3 -0.05 0.01 0.08 -0.04 2.03 2.04 1uwdA15 MET 54 HG2 -0.02 -0.00 -0.01 -0.04 2.63 2.57 1uwdA15 MET 54 HG3 -0.02 -0.04 -0.26 -0.04 2.56 2.20 1uwdA15 MET 54 HE3 -0.02 -0.01 -0.12 -0.04 2.10 1.92 1uwdA15 CYS 55 H -0.02 0.28 -0.91 -0.55 8.50 7.31 1uwdA15 CYS 55 HA -0.01 0.06 0.29 -0.75 4.58 4.16 1uwdA15 CYS 55 HB2 0.02 0.08 0.03 -0.04 2.97 3.06 1uwdA15 CYS 55 HB3 0.00 -0.15 -0.04 -0.04 2.97 2.74 1uwdA15 PRO 56 HA -0.01 0.21 0.35 -0.51 4.44 4.48 1uwdA15 PRO 56 HB2 0.01 0.06 0.02 -0.04 2.28 2.32 1uwdA15 PRO 56 HB3 0.00 0.11 0.10 -0.04 2.02 2.19 1uwdA15 PRO 56 HG2 0.02 -0.09 0.10 -0.04 2.03 2.01 1uwdA15 PRO 56 HG3 0.02 0.11 0.07 -0.04 2.03 2.19 1uwdA15 PRO 56 HD2 0.00 -0.01 0.12 -0.04 3.68 3.75 1uwdA15 PRO 56 HD3 -0.00 0.20 0.19 -0.04 3.65 4.00 1uwdA15 LEU 57 H 0.00 0.12 -0.08 -0.55 8.37 7.86 1uwdA15 LEU 57 HA -0.01 0.22 0.73 -0.75 4.35 4.54 1uwdA15 LEU 57 HB2 -0.03 -0.11 0.18 -0.04 1.64 1.63 1uwdA15 LEU 57 HB3 -0.03 0.18 -0.00 -0.04 1.64 1.75 1uwdA15 LEU 57 HG -0.01 0.03 -0.06 -0.04 1.64 1.56 1uwdA15 LEU 57 HD13 -0.01 -0.02 0.03 -0.04 0.93 0.88 1uwdA15 LEU 57 HD23 -0.08 0.04 -0.00 -0.04 0.89 0.80 1uwdA15 ALA 58 H -0.00 0.42 -0.23 -0.55 8.40 8.04 1uwdA15 ALA 58 HA 0.01 0.00 0.31 -0.75 4.34 3.91 1uwdA15 ALA 58 HB3 0.03 0.07 0.06 -0.04 1.41 1.53 1uwdA15 GLY 59 H -0.00 0.14 -0.26 -0.55 8.43 7.76 1uwdA15 GLY 59 HA2 -0.01 0.11 0.26 -0.51 4.01 3.86 1uwdA15 GLY 59 HA3 -0.00 0.08 0.34 -0.51 4.01 3.93 1uwdA15 MET 60 H -0.02 0.21 -0.26 -0.55 8.47 7.85 1uwdA15 MET 60 HA -0.03 0.08 0.45 -0.75 4.52 4.27 1uwdA15 MET 60 HB2 -0.05 0.07 0.18 -0.04 2.15 2.31 1uwdA15 MET 60 HB3 -0.07 0.01 -0.00 -0.04 2.03 1.93 1uwdA15 MET 60 HG2 -0.09 0.04 0.04 -0.04 2.63 2.57 1uwdA15 MET 60 HG3 -0.07 0.02 0.05 -0.04 2.56 2.53 1uwdA15 MET 60 HE3 -0.05 0.02 0.00 -0.04 2.10 2.03 1uwdA15 ILE 61 H -0.01 0.40 -0.05 -0.55 8.25 8.03 1uwdA15 ILE 61 HA -0.00 0.05 0.51 -0.75 4.18 3.99 1uwdA15 ILE 61 HB -0.01 0.10 0.14 -0.04 1.89 2.07 1uwdA15 ILE 61 HG12 0.03 -0.06 0.08 -0.04 1.49 1.50 1uwdA15 ILE 61 HG13 0.00 0.16 -0.00 -0.04 1.21 1.33 1uwdA15 ILE 61 HG23 -0.01 -0.01 0.02 -0.04 0.93 0.89 1uwdA15 ILE 61 HD13 0.01 -0.03 0.03 -0.04 0.88 0.84 1uwdA15 LEU 62 H -0.01 0.67 -0.05 -0.55 8.37 8.42 1uwdA15 LEU 62 HA -0.03 -0.02 0.35 -0.75 4.35 3.90 1uwdA15 LEU 62 HB2 -0.00 0.12 0.14 -0.04 1.64 1.85 1uwdA15 LEU 62 HB3 -0.01 -0.00 0.00 -0.04 1.64 1.59 1uwdA15 LEU 62 HG 0.00 0.05 0.04 -0.04 1.64 1.70 1uwdA15 LEU 62 HD13 0.03 -0.02 -0.13 -0.04 0.93 0.76 1uwdA15 LEU 62 HD23 -0.02 -0.01 -0.05 -0.04 0.89 0.77 1uwdA15 SER 63 H -0.01 0.55 -0.13 -0.55 8.46 8.32 1uwdA15 SER 63 HA -0.01 0.02 0.49 -0.75 4.49 4.23 1uwdA15 SER 63 HB2 -0.02 0.09 0.23 -0.04 3.95 4.21 1uwdA15 SER 63 HB3 -0.02 -0.03 0.04 -0.04 3.93 3.88 1uwdA15 ASP 64 H -0.02 0.56 -0.11 -0.55 8.40 8.29 1uwdA15 ASP 64 HA -0.01 0.02 0.39 -0.75 4.63 4.28 1uwdA15 ASP 64 HB2 -0.01 0.16 0.26 -0.04 2.71 3.08 1uwdA15 ASP 64 HB3 0.01 -0.02 0.06 -0.04 2.70 2.71 1uwdA15 ALA 65 H -0.02 0.58 -0.09 -0.55 8.40 8.33 1uwdA15 ALA 65 HA -0.02 0.00 0.40 -0.75 4.34 3.97 1uwdA15 ALA 65 HB3 -0.03 0.02 0.09 -0.04 1.41 1.44 1uwdA15 GLU 66 H -0.02 0.51 -0.16 -0.55 8.60 8.39 1uwdA15 GLU 66 HA -0.01 -0.03 0.39 -0.75 4.29 3.88 1uwdA15 GLU 66 HB2 -0.01 0.13 0.18 -0.04 2.09 2.35 1uwdA15 GLU 66 HB3 -0.01 0.13 0.14 -0.04 1.99 2.21 1uwdA15 GLU 66 HG2 -0.01 -0.03 0.02 -0.04 2.34 2.28 1uwdA15 GLU 66 HG3 -0.01 -0.06 0.05 -0.04 2.34 2.28 1uwdA15 GLU 67 H -0.01 0.56 -0.23 -0.55 8.60 8.37 1uwdA15 GLU 67 HA -0.01 0.00 0.45 -0.75 4.29 3.99 1uwdA15 GLU 67 HB2 -0.01 -0.01 0.09 -0.04 2.09 2.12 1uwdA15 GLU 67 HB3 -0.01 0.12 0.19 -0.04 1.99 2.26 1uwdA15 GLU 67 HG2 -0.00 0.02 -0.12 -0.04 2.34 2.20 1uwdA15 GLU 67 HG3 -0.00 -0.05 0.05 -0.04 2.34 2.30 1uwdA15 ALA 68 H -0.01 0.46 -0.16 -0.55 8.40 8.15 1uwdA15 ALA 68 HA -0.00 0.06 0.31 -0.75 4.34 3.96 1uwdA15 ALA 68 HB3 -0.00 0.01 -0.01 -0.04 1.41 1.37 1uwdA15 ILE 69 H -0.01 0.32 -0.39 -0.55 8.25 7.63 1uwdA15 ILE 69 HA -0.01 0.03 0.53 -0.75 4.18 3.98 1uwdA15 ILE 69 HB -0.01 0.12 0.15 -0.04 1.89 2.11 1uwdA15 ILE 69 HG12 -0.01 -0.06 -0.03 -0.04 1.49 1.35 1uwdA15 ILE 69 HG13 -0.01 0.12 -0.02 -0.04 1.21 1.26 1uwdA15 ILE 69 HG23 -0.01 -0.02 -0.10 -0.04 0.93 0.76 1uwdA15 ILE 69 HD13 -0.02 -0.04 -0.12 -0.04 0.88 0.67 1uwdA15 LYS 70 H -0.01 0.62 0.05 -0.55 8.42 8.54 1uwdA15 LYS 70 HA -0.00 0.12 0.39 -0.75 4.32 4.07 1uwdA15 LYS 70 HB2 -0.00 -0.00 0.11 -0.04 1.87 1.93 1uwdA15 LYS 70 HB3 -0.01 -0.01 0.11 -0.04 1.79 1.84 1uwdA15 LYS 70 HG2 -0.01 0.13 0.22 -0.04 1.46 1.77 1uwdA15 LYS 70 HG3 -0.00 -0.02 -0.13 -0.04 1.46 1.26 1uwdA15 LYS 70 HD2 -0.01 -0.04 -0.02 -0.04 1.69 1.59 1uwdA15 LYS 70 HD3 -0.00 -0.03 -0.02 -0.04 1.68 1.59 1uwdA15 LYS 70 HE2 -0.01 -0.01 -0.06 -0.04 2.99 2.87 1uwdA15 LYS 70 HE3 -0.01 -0.02 -0.56 -0.04 2.99 2.36 1uwdA15 LYS 71 H -0.00 0.33 -0.48 -0.55 8.42 7.71 1uwdA15 LYS 71 HA -0.00 0.04 0.29 -0.75 4.32 3.90 1uwdA15 LYS 71 HB2 -0.00 -0.06 0.11 -0.04 1.87 1.88 1uwdA15 LYS 71 HB3 -0.00 0.06 0.07 -0.04 1.79 1.88 1uwdA15 LYS 71 HG2 -0.00 0.07 0.04 -0.04 1.46 1.53 1uwdA15 LYS 71 HG3 -0.00 0.06 -0.25 -0.04 1.46 1.23 1uwdA15 LYS 71 HD2 0.00 0.01 -0.07 -0.04 1.69 1.59 1uwdA15 LYS 71 HD3 0.00 -0.05 -0.06 -0.04 1.68 1.53 1uwdA15 LYS 71 HE2 0.00 -0.03 -0.03 -0.04 2.99 2.89 1uwdA15 LYS 71 HE3 0.00 -0.01 -0.07 -0.04 2.99 2.88 1uwdA15 ILE 72 H -0.00 0.30 -0.70 -0.55 8.25 7.29 1uwdA15 ILE 72 HA -0.00 0.10 0.16 -0.75 4.18 3.69 1uwdA15 ILE 72 HB -0.00 0.06 0.07 -0.04 1.89 1.98 1uwdA15 ILE 72 HG12 -0.00 -0.03 -0.02 -0.04 1.49 1.40 1uwdA15 ILE 72 HG13 -0.00 0.09 -0.05 -0.04 1.21 1.20 1uwdA15 ILE 72 HG23 -0.00 -0.04 -0.05 -0.04 0.93 0.80 1uwdA15 ILE 72 HD13 -0.00 -0.03 0.05 -0.04 0.88 0.86 1uwdA15 GLU 73 H -0.00 0.19 -0.56 -0.55 8.60 7.69 1uwdA15 GLU 73 HA -0.00 0.02 0.22 -0.75 4.29 3.78 1uwdA15 GLU 73 HB2 -0.00 0.05 -0.12 -0.04 2.09 1.99 1uwdA15 GLU 73 HB3 0.00 0.06 0.18 -0.04 1.99 2.19 1uwdA15 GLU 73 HG2 -0.00 0.00 0.06 -0.04 2.34 2.36 1uwdA15 GLU 73 HG3 -0.00 -0.01 0.03 -0.04 2.34 2.32 1uwdA15 GLY 74 H -0.00 0.02 -0.20 -0.55 8.43 7.70 1uwdA15 GLY 74 HA2 -0.00 0.04 0.14 -0.51 4.01 3.68 1uwdA15 GLY 74 HA3 -0.00 0.24 0.43 -0.51 4.01 4.17 1uwdA15 VAL 75 H -0.00 0.06 -0.05 -0.55 8.24 7.70 1uwdA15 VAL 75 HA -0.00 0.17 0.56 -0.75 4.13 4.10 1uwdA15 VAL 75 HB -0.00 0.10 0.19 -0.04 2.12 2.37 1uwdA15 VAL 75 HG13 -0.00 -0.02 0.01 -0.04 0.97 0.91 1uwdA15 VAL 75 HG23 -0.00 -0.03 0.03 -0.04 0.95 0.90 1uwdA15 ASN 76 H -0.00 0.39 0.49 -0.55 8.53 8.86 1uwdA15 ASN 76 HA -0.00 0.01 0.33 -0.75 4.76 4.34 1uwdA15 ASN 76 HB2 -0.00 0.09 0.16 -0.04 2.88 3.09 1uwdA15 ASN 76 HB3 -0.00 -0.06 0.09 -0.04 2.79 2.78 1uwdA15 ASN 76 HD21 0.00 -0.05 -0.06 -0.04 7.03 6.88 1uwdA15 ASN 76 HD22 -0.00 -0.08 -0.07 -0.04 7.74 7.56 1uwdA15 ASN 77 H -0.00 0.12 -0.06 -0.55 8.53 8.04 1uwdA15 ASN 77 HA -0.00 0.19 0.75 -0.75 4.76 4.94 1uwdA15 ASN 77 HB2 -0.00 0.03 -0.10 -0.04 2.88 2.77 1uwdA15 ASN 77 HB3 -0.00 -0.11 -0.07 -0.04 2.79 2.57 1uwdA15 ASN 77 HD21 0.00 -0.06 -0.19 -0.04 7.03 6.74 1uwdA15 ASN 77 HD22 -0.00 0.03 -0.11 -0.04 7.74 7.62 1uwdA15 VAL 78 H -0.00 0.21 0.06 -0.55 8.24 7.96 1uwdA15 VAL 78 HA -0.00 0.23 0.79 -0.75 4.13 4.38 1uwdA15 VAL 78 HB -0.01 -0.02 0.14 -0.04 2.12 2.20 1uwdA15 VAL 78 HG13 -0.01 -0.00 -0.04 -0.04 0.97 0.88 1uwdA15 VAL 78 HG23 -0.00 0.04 -0.27 -0.04 0.95 0.68 1uwdA15 GLU 79 H -0.00 0.78 0.16 -0.55 8.60 8.99 1uwdA15 GLU 79 HA -0.00 0.16 0.79 -0.75 4.29 4.48 1uwdA15 GLU 79 HB2 -0.00 0.05 0.13 -0.04 2.09 2.23 1uwdA15 GLU 79 HB3 0.00 -0.02 0.10 -0.04 1.99 2.02 1uwdA15 GLU 79 HG2 -0.00 -0.05 -0.42 -0.04 2.34 1.84 1uwdA15 GLU 79 HG3 0.00 -0.01 -0.19 -0.04 2.34 2.10 1uwdA15 VAL 80 H -0.01 0.27 -0.13 -0.55 8.24 7.82 1uwdA15 VAL 80 HA -0.02 0.17 0.98 -0.75 4.13 4.51 1uwdA15 VAL 80 HB -0.02 0.00 0.12 -0.04 2.12 2.17 1uwdA15 VAL 80 HG13 -0.05 -0.00 -0.11 -0.04 0.97 0.77 1uwdA15 VAL 80 HG23 -0.02 -0.00 -0.11 -0.04 0.95 0.77 1uwdA15 GLU 81 H -0.01 0.74 0.30 -0.55 8.60 9.08 1uwdA15 GLU 81 HA -0.00 0.05 0.63 -0.75 4.29 4.21 1uwdA15 GLU 81 HB2 0.01 0.01 0.04 -0.04 2.09 2.11 1uwdA15 GLU 81 HB3 0.01 -0.03 0.24 -0.04 1.99 2.17 1uwdA15 GLU 81 HG2 0.02 0.00 -0.04 -0.04 2.34 2.28 1uwdA15 GLU 81 HG3 0.01 0.01 -0.15 -0.04 2.34 2.16 1uwdA15 LEU 82 H -0.01 0.17 0.13 -0.55 8.37 8.11 1uwdA15 LEU 82 HA -0.14 0.13 0.59 -0.75 4.35 4.18 1uwdA15 LEU 82 HB2 -0.06 0.06 -0.04 -0.04 1.64 1.56 1uwdA15 LEU 82 HB3 -0.01 -0.00 0.18 -0.04 1.64 1.77 1uwdA15 LEU 82 HG -0.40 0.01 -0.24 -0.04 1.64 0.97 1uwdA15 LEU 82 HD13 -0.27 -0.01 -0.20 -0.04 0.93 0.41 1uwdA15 LEU 82 HD23 0.12 0.00 -0.04 -0.04 0.89 0.93 1uwdA15 THR 83 H -0.12 0.80 0.26 -0.55 8.28 8.67 1uwdA15 THR 83 HA 0.03 0.02 0.38 -0.75 4.39 4.06 1uwdA15 THR 83 HB 0.28 0.09 0.13 -0.04 4.32 4.78 1uwdA15 THR 83 HG23 0.06 -0.02 -0.05 -0.04 1.22 1.18 1uwdA15 PHE 84 H 0.12 0.23 0.26 -0.55 8.34 8.39 1uwdA15 PHE 84 HA 0.08 0.17 0.54 -0.75 4.62 4.65 1uwdA15 PHE 84 HB2 0.03 -0.01 0.12 -0.04 3.15 3.24 1uwdA15 PHE 84 HB3 0.03 0.04 0.01 -0.04 3.06 3.10 1uwdA15 PHE 84 HD2 0.02 0.10 -0.02 -0.04 7.28 7.33 1uwdA15 PHE 84 HE2 -0.03 -0.02 -0.33 -0.04 7.38 6.96 1uwdA15 PHE 84 HZ -0.04 0.05 -0.15 -0.04 7.32 7.13 1uwdA15 ASP 85 H 0.13 -0.10 -0.17 -0.55 8.40 7.71 1uwdA15 ASP 85 HA 0.09 0.01 0.28 -0.75 4.63 4.26 1uwdA15 ASP 85 HB2 0.02 0.07 -0.10 -0.04 2.71 2.65 1uwdA15 ASP 85 HB3 0.04 -0.03 0.03 -0.04 2.70 2.71 1uwdA15 PRO 86 HA -0.03 0.04 0.47 -0.51 4.44 4.41 1uwdA15 PRO 86 HB2 -0.32 0.10 -0.19 -0.04 2.28 1.83 1uwdA15 PRO 86 HB3 -0.29 0.03 0.07 -0.04 2.02 1.79 1uwdA15 PRO 86 HG2 -0.63 0.02 -0.05 -0.04 2.03 1.33 1uwdA15 PRO 86 HG3 -0.22 -0.02 -0.01 -0.04 2.03 1.74 1uwdA15 PRO 86 HD2 0.09 0.29 -0.23 -0.04 3.68 3.78 1uwdA15 PRO 86 HD3 -0.01 -0.07 -0.00 -0.04 3.65 3.53 1uwdA15 PRO 87 HA 0.18 0.06 0.68 -0.51 4.44 4.85 1uwdA15 PRO 87 HB2 0.07 0.05 -0.05 -0.04 2.28 2.31 1uwdA15 PRO 87 HB3 0.07 -0.01 0.10 -0.04 2.02 2.14 1uwdA15 PRO 87 HG2 0.02 0.06 0.12 -0.04 2.03 2.19 1uwdA15 PRO 87 HG3 0.02 -0.01 0.09 -0.04 2.03 2.09 1uwdA15 PRO 87 HD2 -0.02 0.07 0.26 -0.04 3.68 3.95 1uwdA15 PRO 87 HD3 0.01 0.13 0.23 -0.04 3.65 3.98 1uwdA15 TRP 88 H 0.41 0.08 -0.03 -0.55 7.97 7.88 1uwdA15 TRP 88 HA 0.27 0.20 0.69 -0.75 4.62 5.02 1uwdA15 TRP 88 HB2 0.10 0.07 -0.01 -0.04 3.23 3.35 1uwdA15 TRP 88 HB3 0.09 -0.01 0.14 -0.04 3.23 3.41 1uwdA15 TRP 88 HD1 -0.06 0.09 -0.06 -0.04 7.22 7.15 1uwdA15 TRP 88 HE1 -0.02 0.29 -0.35 -0.04 10.20 10.08 1uwdA15 TRP 88 HE3 0.05 0.08 0.00 -0.04 7.59 7.68 1uwdA15 TRP 88 HZ2 0.02 0.13 0.06 -0.04 7.44 7.62 1uwdA15 TRP 88 HZ3 0.03 -0.02 -0.02 -0.04 7.13 7.08 1uwdA15 TRP 88 HH2 0.04 -0.01 0.03 -0.04 7.19 7.22 1uwdA15 THR 89 H -0.74 0.09 -0.04 -0.55 8.28 7.04 1uwdA15 THR 89 HA -0.34 0.05 0.46 -0.75 4.39 3.81 1uwdA15 THR 89 HB -0.58 0.05 -0.12 -0.04 4.32 3.63 1uwdA15 THR 89 HG23 -0.28 -0.06 -0.07 -0.04 1.22 0.78 1uwdA15 PRO 90 HA -0.79 0.10 0.48 -0.51 4.44 3.72 1uwdA15 PRO 90 HB2 0.01 0.04 0.05 -0.04 2.28 2.34 1uwdA15 PRO 90 HB3 0.15 0.02 0.13 -0.04 2.02 2.28 1uwdA15 PRO 90 HG2 -0.08 0.06 0.05 -0.04 2.03 2.02 1uwdA15 PRO 90 HG3 0.01 0.06 0.07 -0.04 2.03 2.14 1uwdA15 PRO 90 HD2 -0.20 0.15 0.21 -0.04 3.68 3.80 1uwdA15 PRO 90 HD3 -0.10 0.12 0.16 -0.04 3.65 3.79 1uwdA15 GLU 91 H -0.34 0.05 -0.51 -0.55 8.60 7.26 1uwdA15 GLU 91 HA -0.08 0.07 0.41 -0.75 4.29 3.93 1uwdA15 GLU 91 HB2 -0.15 0.07 -0.13 -0.04 2.09 1.85 1uwdA15 GLU 91 HB3 -0.08 0.02 0.05 -0.04 1.99 1.93 1uwdA15 GLU 91 HG2 -0.18 -0.11 -0.00 -0.04 2.34 2.01 1uwdA15 GLU 91 HG3 -0.10 0.04 -0.01 -0.04 2.34 2.23 1uwdA15 ARG 92 H -0.46 0.35 -0.35 -0.55 8.46 7.44 1uwdA15 ARG 92 HA -0.10 -0.03 0.16 -0.75 4.34 3.61 1uwdA15 ARG 92 HB2 -0.16 0.00 0.13 -0.04 1.90 1.82 1uwdA15 ARG 92 HB3 0.11 0.03 -0.17 -0.04 1.80 1.74 1uwdA15 ARG 92 HG2 -0.36 -0.18 0.03 -0.04 1.67 1.11 1uwdA15 ARG 92 HG3 -0.70 0.00 0.05 -0.04 1.67 0.98 1uwdA15 ARG 92 HD2 0.11 0.21 0.17 -0.04 3.22 3.67 1uwdA15 ARG 92 HD3 -0.02 -0.10 0.05 -0.04 3.22 3.11 1uwdA15 MET 93 H 0.08 0.02 -0.31 -0.55 8.47 7.72 1uwdA15 MET 93 HA 0.13 0.24 0.23 -0.75 4.52 4.37 1uwdA15 MET 93 HB2 0.15 0.03 -0.09 -0.04 2.15 2.19 1uwdA15 MET 93 HB3 0.16 -0.13 0.03 -0.04 2.03 2.05 1uwdA15 MET 93 HG2 0.38 -0.01 0.02 -0.04 2.63 2.98 1uwdA15 MET 93 HG3 0.37 0.06 0.01 -0.04 2.56 2.97 1uwdA15 MET 93 HE3 0.41 0.04 -0.06 -0.04 2.10 2.44 1uwdA15 SER 94 H 0.05 0.04 0.13 -0.55 8.46 8.13 1uwdA15 SER 94 HA 0.00 0.19 0.47 -0.75 4.49 4.40 1uwdA15 SER 94 HB2 -0.02 -0.09 0.12 -0.04 3.95 3.92 1uwdA15 SER 94 HB3 -0.02 -0.05 0.10 -0.04 3.93 3.92 1uwdA15 PRO 95 HA -0.02 0.16 0.26 -0.51 4.44 4.32 1uwdA15 PRO 95 HB2 -0.02 0.02 0.09 -0.04 2.28 2.32 1uwdA15 PRO 95 HB3 -0.02 0.13 0.14 -0.04 2.02 2.23 1uwdA15 PRO 95 HG2 -0.02 -0.01 0.09 -0.04 2.03 2.05 1uwdA15 PRO 95 HG3 -0.01 0.08 0.10 -0.04 2.03 2.16 1uwdA15 PRO 95 HD2 -0.01 0.04 0.25 -0.04 3.68 3.91 1uwdA15 PRO 95 HD3 -0.01 0.28 0.26 -0.04 3.65 4.14 1uwdA15 GLU 96 H -0.05 0.13 -0.24 -0.55 8.60 7.89 1uwdA15 GLU 96 HA -0.06 0.11 0.54 -0.75 4.29 4.12 1uwdA15 GLU 96 HB2 -0.07 -0.03 0.03 -0.04 2.09 1.98 1uwdA15 GLU 96 HB3 -0.09 0.05 -0.10 -0.04 1.99 1.81 1uwdA15 GLU 96 HG2 -0.04 0.03 0.00 -0.04 2.34 2.29 1uwdA15 GLU 96 HG3 -0.05 0.03 0.04 -0.04 2.34 2.32 1uwdA15 LEU 97 H -0.11 0.31 -0.34 -0.55 8.37 7.68 1uwdA15 LEU 97 HA -0.53 0.06 0.42 -0.75 4.35 3.55 1uwdA15 LEU 97 HB2 -0.10 0.22 0.03 -0.04 1.64 1.75 1uwdA15 LEU 97 HB3 -0.62 0.00 0.01 -0.04 1.64 0.99 1uwdA15 LEU 97 HG -0.13 -0.08 -0.01 -0.04 1.64 1.37 1uwdA15 LEU 97 HD13 0.06 0.00 -0.02 -0.04 0.93 0.93 1uwdA15 LEU 97 HD23 -0.42 0.02 -0.07 -0.04 0.89 0.38 1uwdA15 ARG 98 H -0.07 0.25 -0.24 -0.55 8.46 7.85 1uwdA15 ARG 98 HA 0.04 -0.01 0.52 -0.75 4.34 4.14 1uwdA15 ARG 98 HB2 -0.02 0.14 0.16 -0.04 1.90 2.15 1uwdA15 ARG 98 HB3 -0.00 0.01 0.01 -0.04 1.80 1.78 1uwdA15 ARG 98 HG2 0.02 -0.05 0.03 -0.04 1.67 1.63 1uwdA15 ARG 98 HG3 0.01 0.09 -0.01 -0.04 1.67 1.72 1uwdA15 ARG 98 HD2 -0.01 0.08 0.01 -0.04 3.22 3.25 1uwdA15 ARG 98 HD3 -0.01 -0.03 0.02 -0.04 3.22 3.17 1uwdA15 GLU 99 H -0.05 0.35 -0.19 -0.55 8.60 8.16 1uwdA15 GLU 99 HA -0.01 0.03 0.29 -0.75 4.29 3.84 1uwdA15 GLU 99 HB2 -0.05 0.07 0.16 -0.04 2.09 2.23 1uwdA15 GLU 99 HB3 -0.04 0.01 -0.06 -0.04 1.99 1.86 1uwdA15 GLU 99 HG2 -0.02 -0.03 0.02 -0.04 2.34 2.27 1uwdA15 GLU 99 HG3 -0.01 0.00 0.04 -0.04 2.34 2.32 1uwdA15 LYS 100 H -0.17 0.31 -0.23 -0.55 8.42 7.77 1uwdA15 LYS 100 HA -0.07 0.03 0.48 -0.75 4.32 4.00 1uwdA15 LYS 100 HB2 -0.27 0.02 0.05 -0.04 1.87 1.63 1uwdA15 LYS 100 HB3 -0.72 -0.02 0.10 -0.04 1.79 1.11 1uwdA15 LYS 100 HG2 -0.03 0.04 -0.08 -0.04 1.46 1.35 1uwdA15 LYS 100 HG3 -0.09 -0.04 -0.01 -0.04 1.46 1.27 1uwdA15 LYS 100 HD2 -0.30 0.02 -0.08 -0.04 1.69 1.29 1uwdA15 LYS 100 HD3 0.03 -0.01 -0.06 -0.04 1.68 1.61 1uwdA15 LYS 100 HE2 -0.07 -0.02 -0.04 -0.04 2.99 2.81 1uwdA15 LYS 100 HE3 -0.23 -0.05 -0.07 -0.04 2.99 2.61 1uwdA15 PHE 101 H -0.20 0.56 0.02 -0.55 8.34 8.16 1uwdA15 PHE 101 HA 0.02 0.05 0.49 -0.75 4.62 4.42 1uwdA15 PHE 101 HB2 0.03 0.02 0.07 -0.04 3.15 3.22 1uwdA15 PHE 101 HB3 0.03 -0.05 -0.06 -0.04 3.06 2.94 1uwdA15 PHE 101 HD2 0.04 0.01 -0.10 -0.04 7.28 7.19 1uwdA15 PHE 101 HE2 0.03 -0.02 -0.03 -0.04 7.38 7.32 1uwdA15 PHE 101 HZ 0.02 0.20 0.06 -0.04 7.32 7.55 1uwdA15 GLY 102 H 0.11 0.49 -0.03 -0.55 8.43 8.46 1uwdA15 GLY 102 HA2 0.07 0.08 0.67 -0.51 4.01 4.32 1uwdA15 GLY 102 HA3 0.05 0.02 0.31 -0.51 4.01 3.88 1uwdA15 VAL 103 H 0.10 0.22 0.07 -0.55 8.24 8.07 1uwdA15 VAL 103 HA 0.11 0.09 0.12 -0.75 4.13 3.70 1uwdA15 VAL 103 HB 0.06 -0.02 0.06 -0.04 2.12 2.19 1uwdA15 VAL 103 HG13 0.05 0.01 -0.06 -0.04 0.97 0.93 1uwdA15 VAL 103 HG23 0.21 0.03 0.01 -0.04 0.95 1.15