============================================================================= 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 -11.536 -11.553 -4.312 -99.200 -91.000 TYR 33 0.840 -0.517 7.053 7.630 -99.200 -91.000 PHE 83 1.000 -3.887 -2.212 11.739 -99.200 -91.000 TRP 87 1.040 -6.811 4.821 5.618 -99.200 -91.000 TRP6 87 1.020 -9.153 4.468 5.258 -99.200 -91.000 PHE 100 1.000 -16.845 0.765 -0.811 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1uwdA4 MET 2 H 0.00 0.05 0.06 -0.55 8.47 8.03 1uwdA4 MET 2 HA 0.00 -0.05 0.24 -0.75 4.52 3.95 1uwdA4 MET 2 HB2 0.00 -0.02 0.06 -0.04 2.15 2.16 1uwdA4 MET 2 HB3 0.00 -0.03 0.11 -0.04 2.03 2.07 1uwdA4 MET 2 HG2 0.00 -0.01 -0.22 -0.04 2.63 2.36 1uwdA4 MET 2 HG3 0.00 0.01 -0.02 -0.04 2.56 2.52 1uwdA4 MET 2 HE3 0.00 -0.00 -0.04 -0.04 2.10 2.02 1uwdA4 SER 3 H 0.00 0.32 0.19 -0.55 8.46 8.42 1uwdA4 SER 3 HA 0.00 0.11 0.42 -0.75 4.49 4.26 1uwdA4 SER 3 HB2 0.00 0.17 -0.24 -0.04 3.95 3.85 1uwdA4 SER 3 HB3 0.00 -0.01 -0.06 -0.04 3.93 3.83 1uwdA4 LYS 4 H 0.00 0.15 -0.02 -0.55 8.42 8.00 1uwdA4 LYS 4 HA 0.00 0.11 0.28 -0.75 4.32 3.95 1uwdA4 LYS 4 HB2 0.00 0.11 0.02 -0.04 1.87 1.96 1uwdA4 LYS 4 HB3 0.00 -0.02 0.17 -0.04 1.79 1.91 1uwdA4 LYS 4 HG2 0.00 0.01 0.10 -0.04 1.46 1.54 1uwdA4 LYS 4 HG3 0.00 -0.01 0.14 -0.04 1.46 1.55 1uwdA4 LYS 4 HD2 0.00 -0.05 0.05 -0.04 1.69 1.65 1uwdA4 LYS 4 HD3 0.00 -0.01 0.04 -0.04 1.68 1.68 1uwdA4 LYS 4 HE2 0.00 -0.06 0.02 -0.04 2.99 2.92 1uwdA4 LYS 4 HE3 0.00 0.16 0.15 -0.04 2.99 3.26 1uwdA4 LYS 5 H 0.00 0.19 -0.05 -0.55 8.42 8.01 1uwdA4 LYS 5 HA 0.00 0.14 0.61 -0.75 4.32 4.32 1uwdA4 LYS 5 HB2 0.00 -0.09 -0.06 -0.04 1.87 1.69 1uwdA4 LYS 5 HB3 0.00 -0.01 0.11 -0.04 1.79 1.85 1uwdA4 LYS 5 HG2 0.00 0.18 0.23 -0.04 1.46 1.83 1uwdA4 LYS 5 HG3 0.00 -0.06 0.06 -0.04 1.46 1.42 1uwdA4 LYS 5 HD2 0.00 0.13 -0.02 -0.04 1.69 1.76 1uwdA4 LYS 5 HD3 0.00 -0.07 -0.10 -0.04 1.68 1.47 1uwdA4 LYS 5 HE2 0.00 -0.06 -0.05 -0.04 2.99 2.84 1uwdA4 LYS 5 HE3 0.00 0.05 -0.02 -0.04 2.99 2.99 1uwdA4 VAL 6 H 0.00 0.16 -0.02 -0.55 8.24 7.84 1uwdA4 VAL 6 HA 0.00 0.11 0.59 -0.75 4.13 4.08 1uwdA4 VAL 6 HB 0.00 0.01 -0.03 -0.04 2.12 2.06 1uwdA4 VAL 6 HG13 0.00 -0.01 -0.01 -0.04 0.97 0.91 1uwdA4 VAL 6 HG23 0.00 0.01 -0.10 -0.04 0.95 0.82 1uwdA4 THR 7 H 0.00 0.16 0.20 -0.55 8.28 8.09 1uwdA4 THR 7 HA 0.01 0.23 0.77 -0.75 4.39 4.64 1uwdA4 THR 7 HB 0.01 -0.03 0.12 -0.04 4.32 4.37 1uwdA4 THR 7 HG23 0.00 0.09 -0.22 -0.04 1.22 1.06 1uwdA4 LYS 8 H 0.01 0.28 0.17 -0.55 8.42 8.33 1uwdA4 LYS 8 HA 0.01 0.08 0.42 -0.75 4.32 4.08 1uwdA4 LYS 8 HB2 0.01 0.05 0.07 -0.04 1.87 1.97 1uwdA4 LYS 8 HB3 0.01 0.17 0.16 -0.04 1.79 2.09 1uwdA4 LYS 8 HG2 0.01 0.01 0.17 -0.04 1.46 1.61 1uwdA4 LYS 8 HG3 0.01 -0.08 0.08 -0.04 1.46 1.43 1uwdA4 LYS 8 HD2 0.01 0.01 0.02 -0.04 1.69 1.69 1uwdA4 LYS 8 HD3 0.01 0.03 0.05 -0.04 1.68 1.73 1uwdA4 LYS 8 HE2 0.01 0.03 0.06 -0.04 2.99 3.06 1uwdA4 LYS 8 HE3 0.01 0.02 0.12 -0.04 2.99 3.10 1uwdA4 GLU 9 H 0.01 0.09 -0.18 -0.55 8.60 7.98 1uwdA4 GLU 9 HA 0.01 0.13 0.37 -0.75 4.29 4.04 1uwdA4 GLU 9 HB2 0.01 -0.06 0.09 -0.04 2.09 2.08 1uwdA4 GLU 9 HB3 0.00 0.08 -0.07 -0.04 1.99 1.97 1uwdA4 GLU 9 HG2 0.00 0.06 -0.00 -0.04 2.34 2.36 1uwdA4 GLU 9 HG3 0.01 0.03 0.04 -0.04 2.34 2.38 1uwdA4 ASP 10 H 0.01 0.12 -0.32 -0.55 8.40 7.65 1uwdA4 ASP 10 HA 0.00 0.13 0.26 -0.75 4.63 4.27 1uwdA4 ASP 10 HB2 0.00 0.01 0.20 -0.04 2.71 2.88 1uwdA4 ASP 10 HB3 0.00 0.09 -0.01 -0.04 2.70 2.74 1uwdA4 VAL 11 H 0.01 0.39 -0.09 -0.55 8.24 8.00 1uwdA4 VAL 11 HA 0.00 0.05 0.34 -0.75 4.13 3.77 1uwdA4 VAL 11 HB 0.01 0.07 0.14 -0.04 2.12 2.30 1uwdA4 VAL 11 HG13 0.01 -0.00 -0.09 -0.04 0.97 0.84 1uwdA4 VAL 11 HG23 0.01 0.01 -0.02 -0.04 0.95 0.90 1uwdA4 LEU 12 H 0.01 0.38 -0.44 -0.55 8.37 7.78 1uwdA4 LEU 12 HA 0.00 -0.02 0.41 -0.75 4.35 4.00 1uwdA4 LEU 12 HB2 0.01 0.18 0.15 -0.04 1.64 1.93 1uwdA4 LEU 12 HB3 0.01 -0.02 -0.02 -0.04 1.64 1.56 1uwdA4 LEU 12 HG 0.01 -0.01 0.00 -0.04 1.64 1.61 1uwdA4 LEU 12 HD13 0.01 -0.03 -0.12 -0.04 0.93 0.76 1uwdA4 LEU 12 HD23 0.01 -0.01 -0.03 -0.04 0.89 0.82 1uwdA4 ASN 13 H 0.00 0.35 -0.20 -0.55 8.53 8.14 1uwdA4 ASN 13 HA 0.00 0.05 0.52 -0.75 4.76 4.57 1uwdA4 ASN 13 HB2 0.00 0.10 0.19 -0.04 2.88 3.13 1uwdA4 ASN 13 HB3 0.00 0.01 -0.02 -0.04 2.79 2.74 1uwdA4 ASN 13 HD21 0.00 -0.02 -0.05 -0.04 7.03 6.92 1uwdA4 ASN 13 HD22 0.00 -0.03 -0.02 -0.04 7.74 7.66 1uwdA4 ALA 14 H 0.00 0.32 -0.30 -0.55 8.40 7.88 1uwdA4 ALA 14 HA 0.00 0.13 0.54 -0.75 4.34 4.25 1uwdA4 ALA 14 HB3 0.00 0.03 -0.02 -0.04 1.41 1.37 1uwdA4 LEU 15 H 0.00 0.55 -0.01 -0.55 8.37 8.36 1uwdA4 LEU 15 HA 0.00 0.04 0.34 -0.75 4.35 3.97 1uwdA4 LEU 15 HB2 -0.00 0.18 0.19 -0.04 1.64 1.97 1uwdA4 LEU 15 HB3 -0.01 -0.16 0.12 -0.04 1.64 1.56 1uwdA4 LEU 15 HG 0.00 0.05 0.07 -0.04 1.64 1.71 1uwdA4 LEU 15 HD13 -0.00 -0.01 -0.03 -0.04 0.93 0.85 1uwdA4 LEU 15 HD23 -0.01 0.00 0.10 -0.04 0.89 0.94 1uwdA4 LYS 16 H 0.00 0.34 -0.55 -0.55 8.42 7.65 1uwdA4 LYS 16 HA 0.00 -0.15 0.40 -0.75 4.32 3.82 1uwdA4 LYS 16 HB2 0.00 0.19 0.00 -0.04 1.87 2.02 1uwdA4 LYS 16 HB3 0.00 -0.02 0.16 -0.04 1.79 1.89 1uwdA4 LYS 16 HG2 0.00 -0.13 0.03 -0.04 1.46 1.33 1uwdA4 LYS 16 HG3 0.00 0.09 0.07 -0.04 1.46 1.58 1uwdA4 LYS 16 HD2 0.00 0.01 -0.04 -0.04 1.69 1.63 1uwdA4 LYS 16 HD3 0.00 -0.02 0.01 -0.04 1.68 1.64 1uwdA4 LYS 16 HE2 0.00 -0.00 -0.04 -0.04 2.99 2.91 1uwdA4 LYS 16 HE3 0.00 -0.07 -0.05 -0.04 2.99 2.84 1uwdA4 ASN 17 H 0.00 0.19 -0.92 -0.55 8.53 7.26 1uwdA4 ASN 17 HA 0.00 0.09 0.59 -0.75 4.76 4.70 1uwdA4 ASN 17 HB2 0.01 0.15 0.01 -0.04 2.88 3.00 1uwdA4 ASN 17 HB3 0.01 -0.08 0.10 -0.04 2.79 2.78 1uwdA4 ASN 17 HD21 0.00 0.29 -0.20 -0.04 7.03 7.08 1uwdA4 ASN 17 HD22 0.00 -0.02 -0.08 -0.04 7.74 7.60 1uwdA4 VAL 18 H 0.00 0.51 0.19 -0.55 8.24 8.40 1uwdA4 VAL 18 HA 0.02 0.17 0.71 -0.75 4.13 4.27 1uwdA4 VAL 18 HB -0.00 0.01 0.30 -0.04 2.12 2.39 1uwdA4 VAL 18 HG13 0.00 -0.04 -0.10 -0.04 0.97 0.79 1uwdA4 VAL 18 HG23 0.01 0.02 -0.12 -0.04 0.95 0.81 1uwdA4 ILE 19 H 0.03 0.33 0.03 -0.55 8.25 8.09 1uwdA4 ILE 19 HA 0.00 0.12 0.56 -0.75 4.18 4.10 1uwdA4 ILE 19 HB 0.01 0.04 -0.06 -0.04 1.89 1.84 1uwdA4 ILE 19 HG12 -0.01 -0.11 -0.41 -0.04 1.49 0.91 1uwdA4 ILE 19 HG13 -0.00 0.11 -0.23 -0.04 1.21 1.04 1uwdA4 ILE 19 HG23 -0.07 -0.01 -0.50 -0.04 0.93 0.32 1uwdA4 ILE 19 HD13 -0.03 0.02 -0.13 -0.04 0.88 0.70 1uwdA4 ASP 20 H 0.00 0.60 0.19 -0.55 8.40 8.64 1uwdA4 ASP 20 HA 0.05 0.07 0.70 -0.75 4.63 4.70 1uwdA4 ASP 20 HB2 -0.03 0.08 0.15 -0.04 2.71 2.87 1uwdA4 ASP 20 HB3 -0.02 0.04 0.28 -0.04 2.70 2.96 1uwdA4 PHE 21 H 0.20 0.21 0.11 -0.55 8.34 8.31 1uwdA4 PHE 21 HA 0.00 0.14 0.22 -0.75 4.62 4.23 1uwdA4 PHE 21 HB2 -0.01 -0.01 0.10 -0.04 3.15 3.19 1uwdA4 PHE 21 HB3 -0.01 0.02 -0.09 -0.04 3.06 2.94 1uwdA4 PHE 21 HD2 -0.00 0.01 -0.04 -0.04 7.28 7.22 1uwdA4 PHE 21 HE2 0.00 0.02 -0.02 -0.04 7.38 7.34 1uwdA4 PHE 21 HZ 0.00 0.02 -0.01 -0.04 7.32 7.29 1uwdA4 GLU 22 H 0.08 -0.10 -0.33 -0.55 8.60 7.70 1uwdA4 GLU 22 HA 0.06 0.19 0.58 -0.75 4.29 4.36 1uwdA4 GLU 22 HB2 0.03 -0.06 0.08 -0.04 2.09 2.10 1uwdA4 GLU 22 HB3 -0.01 -0.11 0.08 -0.04 1.99 1.91 1uwdA4 GLU 22 HG2 -0.03 -0.04 0.01 -0.04 2.34 2.24 1uwdA4 GLU 22 HG3 -0.05 0.08 -0.17 -0.04 2.34 2.16 1uwdA4 LEU 23 H -0.01 -0.13 -0.16 -0.55 8.37 7.53 1uwdA4 LEU 23 HA -0.08 0.15 0.44 -0.75 4.35 4.11 1uwdA4 LEU 23 HB2 -0.01 -0.09 0.19 -0.04 1.64 1.69 1uwdA4 LEU 23 HB3 0.07 0.04 -0.01 -0.04 1.64 1.70 1uwdA4 LEU 23 HG -0.11 -0.01 0.01 -0.04 1.64 1.49 1uwdA4 LEU 23 HD13 -0.22 0.04 -0.02 -0.04 0.93 0.68 1uwdA4 LEU 23 HD23 -0.11 -0.02 -0.06 -0.04 0.89 0.66 1uwdA4 GLY 24 H 0.00 0.24 0.19 -0.55 8.43 8.32 1uwdA4 GLY 24 HA2 0.00 0.20 0.67 -0.51 4.01 4.38 1uwdA4 GLY 24 HA3 -0.11 0.03 0.17 -0.51 4.01 3.59 1uwdA4 LEU 25 H 0.02 -0.03 0.17 -0.55 8.37 7.99 1uwdA4 LEU 25 HA -0.01 0.22 0.82 -0.75 4.35 4.63 1uwdA4 LEU 25 HB2 0.02 -0.06 0.08 -0.04 1.64 1.63 1uwdA4 LEU 25 HB3 0.02 0.14 -0.16 -0.04 1.64 1.59 1uwdA4 LEU 25 HG 0.09 0.05 -0.19 -0.04 1.64 1.54 1uwdA4 LEU 25 HD13 0.25 0.00 -0.29 -0.04 0.93 0.85 1uwdA4 LEU 25 HD23 0.04 -0.01 -0.16 -0.04 0.89 0.72 1uwdA4 ASP 26 H 0.00 0.17 0.15 -0.55 8.40 8.18 1uwdA4 ASP 26 HA -0.00 0.38 0.78 -0.75 4.63 5.03 1uwdA4 ASP 26 HB2 -0.00 0.14 -0.05 -0.04 2.71 2.75 1uwdA4 ASP 26 HB3 -0.00 0.09 -0.02 -0.04 2.70 2.73 1uwdA4 VAL 27 H -0.02 0.50 0.28 -0.55 8.24 8.46 1uwdA4 VAL 27 HA -0.05 0.05 0.37 -0.75 4.13 3.76 1uwdA4 VAL 27 HB -0.05 -0.05 0.13 -0.04 2.12 2.10 1uwdA4 VAL 27 HG13 -0.04 0.07 0.14 -0.04 0.97 1.09 1uwdA4 VAL 27 HG23 -0.01 0.07 0.04 -0.04 0.95 1.00 1uwdA4 VAL 28 H 0.00 0.13 -0.33 -0.55 8.24 7.50 1uwdA4 VAL 28 HA 0.02 0.13 0.66 -0.75 4.13 4.18 1uwdA4 VAL 28 HB 0.01 0.01 -0.01 -0.04 2.12 2.09 1uwdA4 VAL 28 HG13 0.01 0.03 -0.00 -0.04 0.97 0.97 1uwdA4 VAL 28 HG23 0.00 0.04 -0.05 -0.04 0.95 0.91 1uwdA4 SER 29 H 0.01 0.05 -0.21 -0.55 8.46 7.76 1uwdA4 SER 29 HA 0.03 0.19 0.71 -0.75 4.49 4.67 1uwdA4 SER 29 HB2 0.02 -0.06 0.16 -0.04 3.95 4.02 1uwdA4 SER 29 HB3 0.03 -0.02 -0.00 -0.04 3.93 3.90 1uwdA4 LEU 30 H 0.03 0.44 -0.08 -0.55 8.37 8.22 1uwdA4 LEU 30 HA 0.13 0.04 0.43 -0.75 4.35 4.20 1uwdA4 LEU 30 HB2 -0.02 -0.00 -0.08 -0.04 1.64 1.50 1uwdA4 LEU 30 HB3 -0.07 -0.01 -0.03 -0.04 1.64 1.49 1uwdA4 LEU 30 HG -0.02 0.03 -0.01 -0.04 1.64 1.59 1uwdA4 LEU 30 HD13 -0.20 -0.03 -0.03 -0.04 0.93 0.62 1uwdA4 LEU 30 HD23 -0.64 0.02 -0.21 -0.04 0.89 0.02 1uwdA4 GLY 31 H 0.07 0.21 -0.39 -0.55 8.43 7.77 1uwdA4 GLY 31 HA2 0.15 0.18 0.35 -0.51 4.01 4.18 1uwdA4 GLY 31 HA3 0.07 0.00 0.22 -0.51 4.01 3.79 1uwdA4 LEU 32 H 0.02 0.32 0.11 -0.55 8.37 8.28 1uwdA4 LEU 32 HA 0.04 0.14 0.43 -0.75 4.35 4.20 1uwdA4 LEU 32 HB2 -0.09 -0.08 0.15 -0.04 1.64 1.57 1uwdA4 LEU 32 HB3 -0.17 -0.02 -0.07 -0.04 1.64 1.35 1uwdA4 LEU 32 HG -0.28 -0.00 -0.18 -0.04 1.64 1.14 1uwdA4 LEU 32 HD13 -0.19 -0.02 0.05 -0.04 0.93 0.72 1uwdA4 LEU 32 HD23 -0.75 0.01 -0.30 -0.04 0.89 -0.18 1uwdA4 VAL 33 H -0.03 -0.04 0.00 -0.55 8.24 7.62 1uwdA4 VAL 33 HA -0.02 -0.04 0.31 -0.75 4.13 3.62 1uwdA4 VAL 33 HB -0.01 -0.09 0.04 -0.04 2.12 2.02 1uwdA4 VAL 33 HG13 0.00 0.00 -0.08 -0.04 0.97 0.86 1uwdA4 VAL 33 HG23 0.03 0.01 -0.26 -0.04 0.95 0.69 1uwdA4 TYR 34 H 0.12 0.53 0.34 -0.55 8.29 8.73 1uwdA4 TYR 34 HA 0.03 0.19 0.82 -0.75 4.56 4.84 1uwdA4 TYR 34 HB2 0.02 0.02 0.21 -0.04 3.06 3.26 1uwdA4 TYR 34 HB3 0.02 -0.07 0.04 -0.04 2.98 2.92 1uwdA4 TYR 34 HD2 0.02 -0.04 -0.07 -0.04 7.15 7.02 1uwdA4 TYR 34 HE2 0.03 0.05 -0.05 -0.04 6.85 6.84 1uwdA4 ASP 35 H 0.14 0.37 0.33 -0.55 8.40 8.69 1uwdA4 ASP 35 HA 0.06 0.22 0.82 -0.75 4.63 4.97 1uwdA4 ASP 35 HB2 0.07 0.04 -0.14 -0.04 2.71 2.64 1uwdA4 ASP 35 HB3 0.05 -0.09 -0.08 -0.04 2.70 2.54 1uwdA4 ILE 36 H 0.03 0.26 0.02 -0.55 8.25 8.02 1uwdA4 ILE 36 HA 0.02 0.24 0.89 -0.75 4.18 4.58 1uwdA4 ILE 36 HB 0.02 -0.04 0.17 -0.04 1.89 2.00 1uwdA4 ILE 36 HG12 0.02 0.05 -0.22 -0.04 1.49 1.29 1uwdA4 ILE 36 HG13 0.03 -0.05 -0.51 -0.04 1.21 0.64 1uwdA4 ILE 36 HG23 0.01 -0.00 -0.05 -0.04 0.93 0.85 1uwdA4 ILE 36 HD13 0.02 0.01 -0.09 -0.04 0.88 0.78 1uwdA4 GLN 37 H 0.02 0.58 0.14 -0.55 8.47 8.66 1uwdA4 GLN 37 HA 0.01 0.13 0.87 -0.75 4.36 4.62 1uwdA4 GLN 37 HB2 0.01 -0.01 0.12 -0.04 2.15 2.23 1uwdA4 GLN 37 HB3 0.01 0.03 -0.01 -0.04 2.02 2.01 1uwdA4 GLN 37 HG2 0.01 0.06 -0.06 -0.04 2.40 2.37 1uwdA4 GLN 37 HG3 0.02 -0.14 -0.41 -0.04 2.39 1.81 1uwdA4 GLN 37 HE21 0.01 0.01 -0.04 -0.04 6.97 6.91 1uwdA4 GLN 37 HE22 0.01 0.02 -0.05 -0.04 7.69 7.63 1uwdA4 ILE 38 H 0.01 0.21 0.08 -0.55 8.25 8.00 1uwdA4 ILE 38 HA 0.01 0.23 0.81 -0.75 4.18 4.47 1uwdA4 ILE 38 HB 0.01 -0.04 0.05 -0.04 1.89 1.87 1uwdA4 ILE 38 HG12 0.01 -0.00 -0.19 -0.04 1.49 1.27 1uwdA4 ILE 38 HG13 0.01 -0.07 -0.51 -0.04 1.21 0.60 1uwdA4 ILE 38 HG23 0.01 0.01 -0.31 -0.04 0.93 0.60 1uwdA4 ILE 38 HD13 0.01 -0.01 -0.40 -0.04 0.88 0.44 1uwdA4 ASP 39 H 0.01 0.36 0.21 -0.55 8.40 8.42 1uwdA4 ASP 39 HA 0.01 0.20 0.69 -0.75 4.63 4.78 1uwdA4 ASP 39 HB2 0.01 0.11 0.11 -0.04 2.71 2.90 1uwdA4 ASP 39 HB3 0.00 -0.10 0.08 -0.04 2.70 2.64 1uwdA4 ASP 40 H 0.00 0.20 0.18 -0.55 8.40 8.24 1uwdA4 ASP 40 HA 0.00 0.17 0.32 -0.75 4.63 4.37 1uwdA4 ASP 40 HB2 0.00 -0.01 0.13 -0.04 2.71 2.79 1uwdA4 ASP 40 HB3 0.00 0.08 0.16 -0.04 2.70 2.90 1uwdA4 GLN 41 H 0.00 -0.03 -0.32 -0.55 8.47 7.58 1uwdA4 GLN 41 HA 0.00 0.20 0.65 -0.75 4.36 4.45 1uwdA4 GLN 41 HB2 0.00 -0.10 -0.01 -0.04 2.15 2.00 1uwdA4 GLN 41 HB3 0.00 0.06 0.10 -0.04 2.02 2.14 1uwdA4 GLN 41 HG2 0.00 -0.07 0.02 -0.04 2.40 2.31 1uwdA4 GLN 41 HG3 0.00 0.04 0.02 -0.04 2.39 2.41 1uwdA4 GLN 41 HE21 0.00 -0.14 -0.12 -0.04 6.97 6.68 1uwdA4 GLN 41 HE22 0.00 0.07 -0.10 -0.04 7.69 7.62 1uwdA4 ASN 42 H 0.00 0.40 -0.41 -0.55 8.53 7.97 1uwdA4 ASN 42 HA 0.00 0.09 0.15 -0.75 4.76 4.25 1uwdA4 ASN 42 HB2 0.00 0.20 0.18 -0.04 2.88 3.23 1uwdA4 ASN 42 HB3 0.00 -0.15 0.03 -0.04 2.79 2.63 1uwdA4 ASN 42 HD21 0.00 0.15 -0.02 -0.04 7.03 7.13 1uwdA4 ASN 42 HD22 0.00 0.43 -0.24 -0.04 7.74 7.90 1uwdA4 ASN 43 H 0.00 0.01 -0.41 -0.55 8.53 7.58 1uwdA4 ASN 43 HA 0.01 0.16 0.68 -0.75 4.76 4.85 1uwdA4 ASN 43 HB2 0.01 -0.09 0.09 -0.04 2.88 2.85 1uwdA4 ASN 43 HB3 0.01 0.04 -0.06 -0.04 2.79 2.73 1uwdA4 ASN 43 HD21 0.00 -0.04 -0.02 -0.04 7.03 6.93 1uwdA4 ASN 43 HD22 0.00 0.06 -0.04 -0.04 7.74 7.73 1uwdA4 VAL 44 H 0.01 0.66 0.09 -0.55 8.24 8.45 1uwdA4 VAL 44 HA 0.01 0.01 0.57 -0.75 4.13 3.97 1uwdA4 VAL 44 HB 0.01 0.12 0.16 -0.04 2.12 2.37 1uwdA4 VAL 44 HG13 0.01 -0.02 -0.19 -0.04 0.97 0.73 1uwdA4 VAL 44 HG23 0.01 0.02 -0.11 -0.04 0.95 0.83 1uwdA4 LYS 45 H 0.01 0.37 0.09 -0.55 8.42 8.34 1uwdA4 LYS 45 HA 0.01 0.25 0.89 -0.75 4.32 4.71 1uwdA4 LYS 45 HB2 0.01 -0.00 0.01 -0.04 1.87 1.85 1uwdA4 LYS 45 HB3 0.01 -0.00 0.18 -0.04 1.79 1.94 1uwdA4 LYS 45 HG2 0.01 -0.03 -0.07 -0.04 1.46 1.34 1uwdA4 LYS 45 HG3 0.01 0.03 0.08 -0.04 1.46 1.54 1uwdA4 LYS 45 HD2 0.01 -0.00 -0.03 -0.04 1.69 1.63 1uwdA4 LYS 45 HD3 0.01 0.00 -0.01 -0.04 1.68 1.65 1uwdA4 LYS 45 HE2 0.01 -0.01 -0.05 -0.04 2.99 2.90 1uwdA4 LYS 45 HE3 0.01 -0.05 -0.11 -0.04 2.99 2.80 1uwdA4 VAL 46 H 0.02 0.71 0.24 -0.55 8.24 8.65 1uwdA4 VAL 46 HA 0.03 0.18 0.90 -0.75 4.13 4.48 1uwdA4 VAL 46 HB 0.01 -0.05 0.03 -0.04 2.12 2.07 1uwdA4 VAL 46 HG13 0.02 0.01 -0.04 -0.04 0.97 0.92 1uwdA4 VAL 46 HG23 0.01 0.03 -0.39 -0.04 0.95 0.56 1uwdA4 LEU 47 H 0.05 0.61 0.17 -0.55 8.37 8.66 1uwdA4 LEU 47 HA 0.05 0.16 0.98 -0.75 4.35 4.79 1uwdA4 LEU 47 HB2 0.07 -0.07 0.23 -0.04 1.64 1.83 1uwdA4 LEU 47 HB3 0.14 0.06 0.18 -0.04 1.64 1.97 1uwdA4 LEU 47 HG 0.03 0.05 0.09 -0.04 1.64 1.77 1uwdA4 LEU 47 HD13 0.02 -0.01 -0.07 -0.04 0.93 0.82 1uwdA4 LEU 47 HD23 -0.04 0.01 0.01 -0.04 0.89 0.83 1uwdA4 MET 48 H 0.04 0.69 0.25 -0.55 8.47 8.90 1uwdA4 MET 48 HA 0.02 0.06 0.66 -0.75 4.52 4.50 1uwdA4 MET 48 HB2 -0.00 -0.05 -0.03 -0.04 2.15 2.03 1uwdA4 MET 48 HB3 -0.01 0.09 0.04 -0.04 2.03 2.11 1uwdA4 MET 48 HG2 -0.08 0.13 0.12 -0.04 2.63 2.76 1uwdA4 MET 48 HG3 -0.06 -0.05 0.08 -0.04 2.56 2.48 1uwdA4 MET 48 HE3 -0.07 0.00 0.03 -0.04 2.10 2.02 1uwdA4 THR 49 H -0.11 0.32 0.15 -0.55 8.28 8.08 1uwdA4 THR 49 HA -0.27 -0.04 0.24 -0.75 4.39 3.56 1uwdA4 THR 49 HB 0.09 0.19 -0.01 -0.04 4.32 4.55 1uwdA4 THR 49 HG23 -0.11 -0.00 -0.24 -0.04 1.22 0.83 1uwdA4 MET 50 H -0.70 0.45 0.07 -0.55 8.47 7.74 1uwdA4 MET 50 HA -0.34 0.08 0.56 -0.75 4.52 4.07 1uwdA4 MET 50 HB2 -0.32 0.01 -0.11 -0.04 2.15 1.69 1uwdA4 MET 50 HB3 -0.01 0.01 -0.03 -0.04 2.03 1.96 1uwdA4 MET 50 HG2 -0.13 0.06 -0.22 -0.04 2.63 2.29 1uwdA4 MET 50 HG3 0.01 -0.01 -0.05 -0.04 2.56 2.47 1uwdA4 MET 50 HE3 -0.05 -0.00 -0.05 -0.04 2.10 1.97 1uwdA4 THR 51 H -0.39 0.08 0.08 -0.55 8.28 7.51 1uwdA4 THR 51 HA -0.47 0.11 0.39 -0.75 4.39 3.66 1uwdA4 THR 51 HB -0.22 -0.08 0.12 -0.04 4.32 4.10 1uwdA4 THR 51 HG23 -0.16 0.02 -0.04 -0.04 1.22 1.00 1uwdA4 THR 52 H 0.02 0.06 -0.01 -0.55 8.28 7.80 1uwdA4 THR 52 HA 0.24 0.33 0.80 -0.75 4.39 5.00 1uwdA4 THR 52 HB 0.05 0.06 0.03 -0.04 4.32 4.42 1uwdA4 THR 52 HG23 0.04 0.05 -0.24 -0.04 1.22 1.03 1uwdA4 PRO 53 HA -0.15 0.08 0.56 -0.51 4.44 4.42 1uwdA4 PRO 53 HB2 -0.29 0.05 0.07 -0.04 2.28 2.07 1uwdA4 PRO 53 HB3 -0.95 0.04 0.10 -0.04 2.02 1.16 1uwdA4 PRO 53 HG2 -0.16 0.04 0.03 -0.04 2.03 1.90 1uwdA4 PRO 53 HG3 -0.34 0.09 0.06 -0.04 2.03 1.80 1uwdA4 PRO 53 HD2 -0.01 0.11 0.21 -0.04 3.68 3.95 1uwdA4 PRO 53 HD3 -0.04 0.25 0.15 -0.04 3.65 3.96 1uwdA4 MET 54 H -0.01 0.03 -0.46 -0.55 8.47 7.48 1uwdA4 MET 54 HA -0.03 0.21 0.62 -0.75 4.52 4.57 1uwdA4 MET 54 HB2 -0.02 0.03 0.11 -0.04 2.15 2.24 1uwdA4 MET 54 HB3 -0.03 0.02 -0.01 -0.04 2.03 1.97 1uwdA4 MET 54 HG2 -0.00 -0.07 -0.03 -0.04 2.63 2.48 1uwdA4 MET 54 HG3 -0.01 -0.00 -0.19 -0.04 2.56 2.33 1uwdA4 MET 54 HE3 0.01 0.00 -0.04 -0.04 2.10 2.03 1uwdA4 CYS 55 H 0.02 0.18 -0.46 -0.55 8.50 7.69 1uwdA4 CYS 55 HA -0.01 0.10 0.57 -0.75 4.58 4.48 1uwdA4 CYS 55 HB2 0.03 0.14 0.09 -0.04 2.97 3.18 1uwdA4 CYS 55 HB3 0.01 -0.14 -0.16 -0.04 2.97 2.64 1uwdA4 PRO 56 HA -0.01 0.20 0.11 -0.51 4.44 4.22 1uwdA4 PRO 56 HB2 -0.00 0.05 0.03 -0.04 2.28 2.32 1uwdA4 PRO 56 HB3 -0.00 0.11 0.10 -0.04 2.02 2.19 1uwdA4 PRO 56 HG2 0.01 -0.09 0.09 -0.04 2.03 2.00 1uwdA4 PRO 56 HG3 0.01 0.12 0.08 -0.04 2.03 2.20 1uwdA4 PRO 56 HD2 -0.00 -0.00 0.04 -0.04 3.68 3.68 1uwdA4 PRO 56 HD3 -0.01 0.20 0.22 -0.04 3.65 4.02 1uwdA4 LEU 57 H -0.00 0.13 -0.09 -0.55 8.37 7.87 1uwdA4 LEU 57 HA -0.01 0.24 0.81 -0.75 4.35 4.63 1uwdA4 LEU 57 HB2 -0.02 -0.12 0.20 -0.04 1.64 1.65 1uwdA4 LEU 57 HB3 -0.03 0.14 0.05 -0.04 1.64 1.76 1uwdA4 LEU 57 HG -0.01 0.00 -0.01 -0.04 1.64 1.58 1uwdA4 LEU 57 HD13 0.01 -0.01 0.02 -0.04 0.93 0.90 1uwdA4 LEU 57 HD23 -0.07 0.04 -0.00 -0.04 0.89 0.81 1uwdA4 ALA 58 H 0.00 0.50 -0.41 -0.55 8.40 7.95 1uwdA4 ALA 58 HA 0.01 -0.00 0.29 -0.75 4.34 3.88 1uwdA4 ALA 58 HB3 0.03 0.07 0.02 -0.04 1.41 1.49 1uwdA4 GLY 59 H 0.00 0.19 -0.17 -0.55 8.43 7.91 1uwdA4 GLY 59 HA2 0.00 0.12 0.23 -0.51 4.01 3.84 1uwdA4 GLY 59 HA3 0.01 0.08 0.31 -0.51 4.01 3.90 1uwdA4 MET 60 H -0.01 0.17 -0.40 -0.55 8.47 7.68 1uwdA4 MET 60 HA -0.01 0.10 0.50 -0.75 4.52 4.35 1uwdA4 MET 60 HB2 -0.03 -0.04 0.12 -0.04 2.15 2.16 1uwdA4 MET 60 HB3 -0.02 0.06 0.13 -0.04 2.03 2.15 1uwdA4 MET 60 HG2 -0.03 -0.00 0.01 -0.04 2.63 2.57 1uwdA4 MET 60 HG3 -0.03 0.02 0.06 -0.04 2.56 2.56 1uwdA4 MET 60 HE3 -0.10 0.01 0.00 -0.04 2.10 1.98 1uwdA4 ILE 61 H 0.00 0.43 -0.02 -0.55 8.25 8.11 1uwdA4 ILE 61 HA 0.01 0.08 0.49 -0.75 4.18 4.00 1uwdA4 ILE 61 HB -0.00 0.10 0.15 -0.04 1.89 2.10 1uwdA4 ILE 61 HG12 0.04 -0.09 0.11 -0.04 1.49 1.51 1uwdA4 ILE 61 HG13 0.01 0.18 0.11 -0.04 1.21 1.46 1uwdA4 ILE 61 HG23 -0.01 -0.00 0.01 -0.04 0.93 0.89 1uwdA4 ILE 61 HD13 0.00 -0.03 -0.03 -0.04 0.88 0.79 1uwdA4 LEU 62 H 0.00 0.67 -0.04 -0.55 8.37 8.45 1uwdA4 LEU 62 HA -0.01 0.01 0.39 -0.75 4.35 3.98 1uwdA4 LEU 62 HB2 0.01 0.05 0.05 -0.04 1.64 1.71 1uwdA4 LEU 62 HB3 0.01 0.01 -0.03 -0.04 1.64 1.59 1uwdA4 LEU 62 HG 0.02 0.07 -0.03 -0.04 1.64 1.65 1uwdA4 LEU 62 HD13 0.05 -0.02 -0.17 -0.04 0.93 0.75 1uwdA4 LEU 62 HD23 0.00 -0.01 -0.09 -0.04 0.89 0.76 1uwdA4 SER 63 H 0.00 0.49 -0.23 -0.55 8.46 8.18 1uwdA4 SER 63 HA 0.00 0.04 0.59 -0.75 4.49 4.36 1uwdA4 SER 63 HB2 -0.00 0.15 0.22 -0.04 3.95 4.28 1uwdA4 SER 63 HB3 -0.00 -0.04 0.03 -0.04 3.93 3.88 1uwdA4 ASP 64 H 0.00 0.49 -0.12 -0.55 8.40 8.22 1uwdA4 ASP 64 HA 0.01 0.03 0.27 -0.75 4.63 4.18 1uwdA4 ASP 64 HB2 0.01 0.09 0.17 -0.04 2.71 2.94 1uwdA4 ASP 64 HB3 0.01 0.03 0.14 -0.04 2.70 2.84 1uwdA4 ALA 65 H -0.00 0.60 -0.12 -0.55 8.40 8.33 1uwdA4 ALA 65 HA -0.00 -0.01 0.46 -0.75 4.34 4.03 1uwdA4 ALA 65 HB3 -0.01 0.03 0.09 -0.04 1.41 1.47 1uwdA4 GLU 66 H -0.00 0.45 -0.22 -0.55 8.60 8.29 1uwdA4 GLU 66 HA 0.00 -0.02 0.54 -0.75 4.29 4.06 1uwdA4 GLU 66 HB2 0.00 0.11 0.20 -0.04 2.09 2.36 1uwdA4 GLU 66 HB3 0.00 0.13 0.15 -0.04 1.99 2.24 1uwdA4 GLU 66 HG2 0.00 -0.06 0.04 -0.04 2.34 2.28 1uwdA4 GLU 66 HG3 0.00 -0.04 0.08 -0.04 2.34 2.34 1uwdA4 GLU 67 H 0.00 0.54 -0.14 -0.55 8.60 8.45 1uwdA4 GLU 67 HA 0.00 0.01 0.33 -0.75 4.29 3.87 1uwdA4 GLU 67 HB2 0.00 0.07 0.12 -0.04 2.09 2.25 1uwdA4 GLU 67 HB3 0.00 -0.02 0.05 -0.04 1.99 1.98 1uwdA4 GLU 67 HG2 0.00 0.06 -0.02 -0.04 2.34 2.34 1uwdA4 GLU 67 HG3 0.00 -0.07 -0.14 -0.04 2.34 2.09 1uwdA4 ALA 68 H 0.00 0.32 -0.45 -0.55 8.40 7.73 1uwdA4 ALA 68 HA 0.00 0.10 0.51 -0.75 4.34 4.20 1uwdA4 ALA 68 HB3 0.00 0.02 -0.10 -0.04 1.41 1.29 1uwdA4 ILE 69 H 0.00 0.30 -0.22 -0.55 8.25 7.78 1uwdA4 ILE 69 HA 0.00 0.01 0.33 -0.75 4.18 3.76 1uwdA4 ILE 69 HB 0.00 0.14 0.22 -0.04 1.89 2.21 1uwdA4 ILE 69 HG12 0.00 0.26 0.12 -0.04 1.49 1.83 1uwdA4 ILE 69 HG13 0.00 -0.05 -0.00 -0.04 1.21 1.12 1uwdA4 ILE 69 HG23 0.00 -0.02 -0.04 -0.04 0.93 0.84 1uwdA4 ILE 69 HD13 0.00 -0.03 -0.05 -0.04 0.88 0.77 1uwdA4 LYS 70 H 0.00 0.54 -0.04 -0.55 8.42 8.37 1uwdA4 LYS 70 HA 0.00 0.06 0.30 -0.75 4.32 3.93 1uwdA4 LYS 70 HB2 0.00 -0.02 0.11 -0.04 1.87 1.93 1uwdA4 LYS 70 HB3 0.00 -0.01 0.06 -0.04 1.79 1.80 1uwdA4 LYS 70 HG2 0.00 0.08 0.04 -0.04 1.46 1.54 1uwdA4 LYS 70 HG3 0.00 0.03 -0.12 -0.04 1.46 1.33 1uwdA4 LYS 70 HD2 0.00 -0.02 -0.04 -0.04 1.69 1.59 1uwdA4 LYS 70 HD3 0.00 -0.02 -0.02 -0.04 1.68 1.60 1uwdA4 LYS 70 HE2 0.00 0.14 -0.28 -0.04 2.99 2.81 1uwdA4 LYS 70 HE3 0.00 -0.05 -0.23 -0.04 2.99 2.67 1uwdA4 LYS 71 H 0.00 0.39 -0.82 -0.55 8.42 7.44 1uwdA4 LYS 71 HA 0.00 0.11 0.76 -0.75 4.32 4.44 1uwdA4 LYS 71 HB2 0.00 -0.06 0.16 -0.04 1.87 1.93 1uwdA4 LYS 71 HB3 0.00 0.06 0.05 -0.04 1.79 1.85 1uwdA4 LYS 71 HG2 0.00 0.08 0.14 -0.04 1.46 1.64 1uwdA4 LYS 71 HG3 0.00 0.02 -0.13 -0.04 1.46 1.31 1uwdA4 LYS 71 HD2 0.00 -0.01 -0.01 -0.04 1.69 1.63 1uwdA4 LYS 71 HD3 0.00 -0.06 0.03 -0.04 1.68 1.61 1uwdA4 LYS 71 HE2 0.00 -0.02 0.02 -0.04 2.99 2.95 1uwdA4 LYS 71 HE3 0.01 0.02 0.01 -0.04 2.99 2.99 1uwdA4 ILE 72 H 0.00 0.52 -0.17 -0.55 8.25 8.05 1uwdA4 ILE 72 HA 0.00 0.16 0.56 -0.75 4.18 4.15 1uwdA4 ILE 72 HB 0.00 -0.02 0.13 -0.04 1.89 1.96 1uwdA4 ILE 72 HG12 0.00 0.00 -0.09 -0.04 1.49 1.37 1uwdA4 ILE 72 HG13 0.00 0.25 0.11 -0.04 1.21 1.53 1uwdA4 ILE 72 HG23 0.00 -0.04 0.03 -0.04 0.93 0.89 1uwdA4 ILE 72 HD13 0.00 -0.05 -0.07 -0.04 0.88 0.72 1uwdA4 GLU 73 H 0.00 0.21 -0.89 -0.55 8.60 7.38 1uwdA4 GLU 73 HA 0.00 0.06 0.21 -0.75 4.29 3.80 1uwdA4 GLU 73 HB2 0.00 -0.01 0.08 -0.04 2.09 2.12 1uwdA4 GLU 73 HB3 0.00 0.10 -0.03 -0.04 1.99 2.02 1uwdA4 GLU 73 HG2 0.00 -0.06 -0.57 -0.04 2.34 1.67 1uwdA4 GLU 73 HG3 0.00 -0.00 -0.13 -0.04 2.34 2.17 1uwdA4 GLY 74 H 0.00 -0.02 -0.20 -0.55 8.43 7.67 1uwdA4 GLY 74 HA2 0.00 0.05 0.12 -0.51 4.01 3.67 1uwdA4 GLY 74 HA3 0.00 0.09 0.60 -0.51 4.01 4.19 1uwdA4 VAL 75 H 0.00 0.08 -0.13 -0.55 8.24 7.64 1uwdA4 VAL 75 HA 0.00 0.13 0.49 -0.75 4.13 4.00 1uwdA4 VAL 75 HB 0.00 -0.04 0.07 -0.04 2.12 2.11 1uwdA4 VAL 75 HG13 0.00 -0.04 -0.11 -0.04 0.97 0.78 1uwdA4 VAL 75 HG23 0.00 0.00 -0.04 -0.04 0.95 0.88 1uwdA4 ASN 76 H 0.00 0.38 0.48 -0.55 8.53 8.85 1uwdA4 ASN 76 HA 0.00 -0.02 0.33 -0.75 4.76 4.31 1uwdA4 ASN 76 HB2 0.00 0.09 0.19 -0.04 2.88 3.13 1uwdA4 ASN 76 HB3 0.00 -0.07 0.02 -0.04 2.79 2.70 1uwdA4 ASN 76 HD21 0.00 -0.09 -0.12 -0.04 7.03 6.77 1uwdA4 ASN 76 HD22 0.00 -0.07 -0.10 -0.04 7.74 7.53 1uwdA4 ASN 77 H 0.00 0.20 -0.04 -0.55 8.53 8.15 1uwdA4 ASN 77 HA 0.00 0.21 0.79 -0.75 4.76 5.01 1uwdA4 ASN 77 HB2 0.00 0.04 -0.09 -0.04 2.88 2.79 1uwdA4 ASN 77 HB3 0.00 -0.11 -0.06 -0.04 2.79 2.58 1uwdA4 ASN 77 HD21 0.01 -0.05 -0.16 -0.04 7.03 6.79 1uwdA4 ASN 77 HD22 0.01 0.04 -0.14 -0.04 7.74 7.61 1uwdA4 VAL 78 H 0.01 0.21 0.04 -0.55 8.24 7.95 1uwdA4 VAL 78 HA 0.01 0.21 0.71 -0.75 4.13 4.30 1uwdA4 VAL 78 HB 0.01 0.00 0.16 -0.04 2.12 2.25 1uwdA4 VAL 78 HG13 0.01 -0.02 -0.02 -0.04 0.97 0.90 1uwdA4 VAL 78 HG23 0.00 0.04 -0.25 -0.04 0.95 0.70 1uwdA4 GLU 79 H 0.01 0.72 0.11 -0.55 8.60 8.89 1uwdA4 GLU 79 HA 0.01 0.17 0.64 -0.75 4.29 4.35 1uwdA4 GLU 79 HB2 0.01 0.02 0.04 -0.04 2.09 2.12 1uwdA4 GLU 79 HB3 0.01 -0.01 0.08 -0.04 1.99 2.03 1uwdA4 GLU 79 HG2 0.01 -0.08 -0.33 -0.04 2.34 1.89 1uwdA4 GLU 79 HG3 0.01 -0.01 -0.16 -0.04 2.34 2.13 1uwdA4 VAL 80 H 0.01 0.37 -0.19 -0.55 8.24 7.88 1uwdA4 VAL 80 HA 0.01 0.12 0.88 -0.75 4.13 4.39 1uwdA4 VAL 80 HB 0.01 0.01 0.10 -0.04 2.12 2.20 1uwdA4 VAL 80 HG13 0.00 -0.01 -0.15 -0.04 0.97 0.77 1uwdA4 VAL 80 HG23 0.00 -0.01 -0.09 -0.04 0.95 0.82 1uwdA4 GLU 81 H 0.02 0.71 0.38 -0.55 8.60 9.16 1uwdA4 GLU 81 HA 0.02 0.11 0.80 -0.75 4.29 4.47 1uwdA4 GLU 81 HB2 0.02 0.03 0.18 -0.04 2.09 2.28 1uwdA4 GLU 81 HB3 0.02 -0.01 -0.00 -0.04 1.99 1.96 1uwdA4 GLU 81 HG2 0.02 0.01 -0.03 -0.04 2.34 2.30 1uwdA4 GLU 81 HG3 0.02 -0.01 -0.31 -0.04 2.34 2.00 1uwdA4 LEU 82 H 0.03 0.20 0.03 -0.55 8.37 8.08 1uwdA4 LEU 82 HA -0.03 0.11 0.46 -0.75 4.35 4.14 1uwdA4 LEU 82 HB2 0.02 0.02 -0.10 -0.04 1.64 1.54 1uwdA4 LEU 82 HB3 0.08 0.01 0.14 -0.04 1.64 1.82 1uwdA4 LEU 82 HG 0.10 -0.00 -0.18 -0.04 1.64 1.51 1uwdA4 LEU 82 HD13 -0.18 -0.01 -0.28 -0.04 0.93 0.43 1uwdA4 LEU 82 HD23 0.21 0.00 -0.07 -0.04 0.89 0.99 1uwdA4 THR 83 H -0.01 0.83 0.15 -0.55 8.28 8.71 1uwdA4 THR 83 HA 0.05 0.01 0.50 -0.75 4.39 4.20 1uwdA4 THR 83 HB 0.11 0.13 0.21 -0.04 4.32 4.73 1uwdA4 THR 83 HG23 -0.03 -0.01 -0.01 -0.04 1.22 1.13 1uwdA4 PHE 84 H 0.18 0.20 0.24 -0.55 8.34 8.41 1uwdA4 PHE 84 HA 0.08 0.14 0.33 -0.75 4.62 4.42 1uwdA4 PHE 84 HB2 0.03 0.02 0.08 -0.04 3.15 3.24 1uwdA4 PHE 84 HB3 0.03 0.04 -0.07 -0.04 3.06 3.02 1uwdA4 PHE 84 HD2 0.03 0.08 -0.03 -0.04 7.28 7.33 1uwdA4 PHE 84 HE2 -0.00 -0.01 -0.26 -0.04 7.38 7.07 1uwdA4 PHE 84 HZ -0.03 0.05 -0.51 -0.04 7.32 6.80 1uwdA4 ASP 85 H 0.14 -0.08 -0.11 -0.55 8.40 7.81 1uwdA4 ASP 85 HA 0.11 0.02 0.33 -0.75 4.63 4.33 1uwdA4 ASP 85 HB2 0.05 -0.07 0.11 -0.04 2.71 2.76 1uwdA4 ASP 85 HB3 0.04 0.04 -0.01 -0.04 2.70 2.73 1uwdA4 PRO 86 HA 0.06 0.07 0.22 -0.51 4.44 4.27 1uwdA4 PRO 86 HB2 0.06 0.12 -0.11 -0.04 2.28 2.30 1uwdA4 PRO 86 HB3 -0.05 -0.05 0.02 -0.04 2.02 1.90 1uwdA4 PRO 86 HG2 0.15 0.12 -0.05 -0.04 2.03 2.21 1uwdA4 PRO 86 HG3 -0.25 -0.03 -0.02 -0.04 2.03 1.69 1uwdA4 PRO 86 HD2 0.07 0.05 -0.33 -0.04 3.68 3.43 1uwdA4 PRO 86 HD3 -0.00 0.01 0.03 -0.04 3.65 3.65 1uwdA4 PRO 87 HA 0.17 0.10 0.51 -0.51 4.44 4.70 1uwdA4 PRO 87 HB2 0.05 -0.02 0.07 -0.04 2.28 2.34 1uwdA4 PRO 87 HB3 0.08 0.03 0.11 -0.04 2.02 2.20 1uwdA4 PRO 87 HG2 0.04 0.04 0.15 -0.04 2.03 2.22 1uwdA4 PRO 87 HG3 0.04 0.00 0.10 -0.04 2.03 2.13 1uwdA4 PRO 87 HD2 0.06 0.06 0.17 -0.04 3.68 3.93 1uwdA4 PRO 87 HD3 0.06 0.16 0.22 -0.04 3.65 4.05 1uwdA4 TRP 88 H 0.33 0.25 0.20 -0.55 7.97 8.20 1uwdA4 TRP 88 HA 0.06 0.07 0.11 -0.75 4.62 4.11 1uwdA4 TRP 88 HB2 -0.06 0.06 0.04 -0.04 3.23 3.22 1uwdA4 TRP 88 HB3 -0.00 -0.02 0.16 -0.04 3.23 3.32 1uwdA4 TRP 88 HD1 -0.28 0.12 -0.08 -0.04 7.22 6.94 1uwdA4 TRP 88 HE1 -0.12 0.51 -0.31 -0.04 10.20 10.25 1uwdA4 TRP 88 HE3 -0.00 0.09 0.01 -0.04 7.59 7.64 1uwdA4 TRP 88 HZ2 -0.02 0.27 -0.05 -0.04 7.44 7.60 1uwdA4 TRP 88 HZ3 -0.00 -0.01 -0.04 -0.04 7.13 7.04 1uwdA4 TRP 88 HH2 0.01 0.01 0.01 -0.04 7.19 7.18 1uwdA4 THR 89 H -1.34 -0.01 -0.01 -0.55 8.28 6.38 1uwdA4 THR 89 HA -0.45 0.05 0.18 -0.75 4.39 3.42 1uwdA4 THR 89 HB -0.50 0.03 0.31 -0.04 4.32 4.12 1uwdA4 THR 89 HG23 -0.25 -0.08 -0.05 -0.04 1.22 0.80 1uwdA4 PRO 90 HA -0.75 0.08 0.31 -0.51 4.44 3.57 1uwdA4 PRO 90 HB2 -0.00 0.04 0.04 -0.04 2.28 2.32 1uwdA4 PRO 90 HB3 0.10 0.02 0.11 -0.04 2.02 2.21 1uwdA4 PRO 90 HG2 -0.10 0.05 0.08 -0.04 2.03 2.01 1uwdA4 PRO 90 HG3 -0.02 0.07 0.07 -0.04 2.03 2.11 1uwdA4 PRO 90 HD2 -0.25 0.15 0.17 -0.04 3.68 3.72 1uwdA4 PRO 90 HD3 -0.25 0.11 0.15 -0.04 3.65 3.62 1uwdA4 GLU 91 H -0.28 0.09 -0.33 -0.55 8.60 7.54 1uwdA4 GLU 91 HA -0.05 0.09 0.44 -0.75 4.29 4.02 1uwdA4 GLU 91 HB2 -0.06 0.03 0.09 -0.04 2.09 2.11 1uwdA4 GLU 91 HB3 -0.08 -0.06 0.05 -0.04 1.99 1.86 1uwdA4 GLU 91 HG2 -0.13 -0.05 -0.03 -0.04 2.34 2.10 1uwdA4 GLU 91 HG3 -0.15 0.11 -0.22 -0.04 2.34 2.04 1uwdA4 ARG 92 H -0.34 0.31 -0.42 -0.55 8.46 7.45 1uwdA4 ARG 92 HA -0.05 -0.04 0.44 -0.75 4.34 3.93 1uwdA4 ARG 92 HB2 -0.02 -0.03 0.16 -0.04 1.90 1.96 1uwdA4 ARG 92 HB3 0.18 0.02 0.15 -0.04 1.80 2.11 1uwdA4 ARG 92 HG2 -0.37 -0.17 0.08 -0.04 1.67 1.17 1uwdA4 ARG 92 HG3 -0.64 -0.01 0.02 -0.04 1.67 1.00 1uwdA4 ARG 92 HD2 -0.09 0.13 -0.01 -0.04 3.22 3.21 1uwdA4 ARG 92 HD3 -0.00 -0.11 0.07 -0.04 3.22 3.14 1uwdA4 MET 93 H 0.16 0.12 -0.18 -0.55 8.47 8.02 1uwdA4 MET 93 HA 0.17 0.23 0.33 -0.75 4.52 4.49 1uwdA4 MET 93 HB2 0.21 0.07 0.06 -0.04 2.15 2.44 1uwdA4 MET 93 HB3 0.19 -0.13 0.01 -0.04 2.03 2.06 1uwdA4 MET 93 HG2 0.29 -0.02 0.12 -0.04 2.63 2.98 1uwdA4 MET 93 HG3 0.57 0.05 0.10 -0.04 2.56 3.24 1uwdA4 MET 93 HE3 0.36 0.01 -0.06 -0.04 2.10 2.37 1uwdA4 SER 94 H 0.07 0.18 0.20 -0.55 8.46 8.36 1uwdA4 SER 94 HA 0.02 0.20 0.39 -0.75 4.49 4.34 1uwdA4 SER 94 HB2 -0.02 -0.23 0.08 -0.04 3.95 3.74 1uwdA4 SER 94 HB3 -0.01 0.03 0.16 -0.04 3.93 4.07 1uwdA4 PRO 95 HA -0.00 0.14 0.42 -0.51 4.44 4.48 1uwdA4 PRO 95 HB2 -0.01 0.02 0.13 -0.04 2.28 2.38 1uwdA4 PRO 95 HB3 -0.01 0.12 0.13 -0.04 2.02 2.22 1uwdA4 PRO 95 HG2 -0.01 0.00 -0.04 -0.04 2.03 1.94 1uwdA4 PRO 95 HG3 -0.01 0.07 0.07 -0.04 2.03 2.12 1uwdA4 PRO 95 HD2 -0.01 0.04 0.22 -0.04 3.68 3.89 1uwdA4 PRO 95 HD3 0.00 0.28 0.22 -0.04 3.65 4.11 1uwdA4 GLU 96 H -0.03 0.06 -0.43 -0.55 8.60 7.65 1uwdA4 GLU 96 HA -0.05 0.19 0.77 -0.75 4.29 4.45 1uwdA4 GLU 96 HB2 -0.04 0.02 0.07 -0.04 2.09 2.09 1uwdA4 GLU 96 HB3 -0.07 -0.01 0.01 -0.04 1.99 1.87 1uwdA4 GLU 96 HG2 -0.06 0.03 0.09 -0.04 2.34 2.35 1uwdA4 GLU 96 HG3 -0.05 0.01 0.01 -0.04 2.34 2.27 1uwdA4 LEU 97 H -0.07 0.31 -0.17 -0.55 8.37 7.89 1uwdA4 LEU 97 HA -0.43 0.07 0.29 -0.75 4.35 3.53 1uwdA4 LEU 97 HB2 -0.01 0.27 0.03 -0.04 1.64 1.88 1uwdA4 LEU 97 HB3 -0.30 -0.02 -0.04 -0.04 1.64 1.25 1uwdA4 LEU 97 HG -0.12 -0.09 -0.02 -0.04 1.64 1.37 1uwdA4 LEU 97 HD13 0.09 -0.02 -0.04 -0.04 0.93 0.92 1uwdA4 LEU 97 HD23 -0.48 0.02 -0.09 -0.04 0.89 0.30 1uwdA4 ARG 98 H -0.01 0.23 -0.12 -0.55 8.46 8.01 1uwdA4 ARG 98 HA 0.11 0.03 0.51 -0.75 4.34 4.23 1uwdA4 ARG 98 HB2 0.02 0.01 0.03 -0.04 1.90 1.91 1uwdA4 ARG 98 HB3 0.04 -0.01 -0.00 -0.04 1.80 1.79 1uwdA4 ARG 98 HG2 0.05 -0.04 -0.04 -0.04 1.67 1.60 1uwdA4 ARG 98 HG3 0.11 -0.05 -0.08 -0.04 1.67 1.60 1uwdA4 ARG 98 HD2 0.05 0.21 -0.16 -0.04 3.22 3.28 1uwdA4 ARG 98 HD3 0.02 -0.08 -0.12 -0.04 3.22 3.00 1uwdA4 GLU 99 H -0.03 0.06 -0.45 -0.55 8.60 7.63 1uwdA4 GLU 99 HA -0.00 0.09 0.46 -0.75 4.29 4.09 1uwdA4 GLU 99 HB2 -0.04 0.05 0.03 -0.04 2.09 2.09 1uwdA4 GLU 99 HB3 -0.03 0.00 -0.05 -0.04 1.99 1.87 1uwdA4 GLU 99 HG2 -0.01 0.01 0.02 -0.04 2.34 2.32 1uwdA4 GLU 99 HG3 -0.01 -0.04 -0.04 -0.04 2.34 2.20 1uwdA4 LYS 100 H -0.15 0.17 -0.12 -0.55 8.42 7.77 1uwdA4 LYS 100 HA -0.09 0.00 0.53 -0.75 4.32 4.01 1uwdA4 LYS 100 HB2 -0.29 -0.01 0.08 -0.04 1.87 1.61 1uwdA4 LYS 100 HB3 -0.74 -0.04 0.19 -0.04 1.79 1.16 1uwdA4 LYS 100 HG2 -0.12 0.04 -0.26 -0.04 1.46 1.08 1uwdA4 LYS 100 HG3 -0.15 -0.03 -0.00 -0.04 1.46 1.24 1uwdA4 LYS 100 HD2 -1.20 -0.05 -0.02 -0.04 1.69 0.37 1uwdA4 LYS 100 HD3 -0.11 0.03 -0.04 -0.04 1.68 1.51 1uwdA4 LYS 100 HE2 -0.18 -0.01 -0.03 -0.04 2.99 2.72 1uwdA4 LYS 100 HE3 -0.23 -0.04 -0.05 -0.04 2.99 2.63 1uwdA4 PHE 101 H -0.14 0.51 0.01 -0.55 8.34 8.16 1uwdA4 PHE 101 HA 0.01 0.05 0.31 -0.75 4.62 4.23 1uwdA4 PHE 101 HB2 0.03 0.06 0.03 -0.04 3.15 3.23 1uwdA4 PHE 101 HB3 0.03 -0.17 0.08 -0.04 3.06 2.96 1uwdA4 PHE 101 HD2 0.03 0.02 -0.09 -0.04 7.28 7.19 1uwdA4 PHE 101 HE2 0.01 0.02 -0.02 -0.04 7.38 7.35 1uwdA4 PHE 101 HZ -0.01 0.01 -0.08 -0.04 7.32 7.21 1uwdA4 GLY 102 H 0.16 0.10 -0.05 -0.55 8.43 8.09 1uwdA4 GLY 102 HA2 0.07 0.01 0.35 -0.51 4.01 3.93 1uwdA4 GLY 102 HA3 0.08 0.21 0.74 -0.51 4.01 4.53 1uwdA4 VAL 103 H 0.11 0.29 -0.20 -0.55 8.24 7.89 1uwdA4 VAL 103 HA 0.06 0.06 0.19 -0.75 4.13 3.69 1uwdA4 VAL 103 HB 0.08 0.06 0.02 -0.04 2.12 2.24 1uwdA4 VAL 103 HG13 0.07 0.00 -0.00 -0.04 0.97 1.00 1uwdA4 VAL 103 HG23 0.18 0.02 -0.05 -0.04 0.95 1.07