============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. PHE 11 1.000 3.333 -7.563 -6.052 -99.200 -91.000 TYR 13 0.840 -8.050 -6.201 -3.872 -99.200 -91.000 TRP 15 1.040 1.581 -11.452 -1.340 -99.200 -91.000 TRP6 15 1.020 1.044 -11.454 0.958 -99.200 -91.000 TYR 25 0.840 -5.199 -0.465 0.521 -99.200 -91.000 PHE 38 1.000 -5.183 14.883 1.151 -99.200 -91.000 PHE 47 1.000 2.088 -10.658 7.115 -99.200 -91.000 TYR 49 0.840 6.259 -1.769 8.421 -99.200 -91.000 PHE 69 1.000 2.194 -5.620 4.517 -99.200 -91.000 TYR 72 0.840 6.757 -6.809 7.751 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1whqA20 GLY -3 HA2 0.04 -0.05 0.17 -0.51 4.01 3.66 1whqA20 GLY -3 HA3 0.03 -0.01 0.14 -0.51 4.01 3.65 1whqA20 SER -2 H 0.08 0.11 0.05 -0.55 8.46 8.15 1whqA20 SER -2 HA 0.03 0.06 0.52 -0.75 4.49 4.34 1whqA20 SER -2 HB2 -0.01 -0.03 -0.01 -0.04 3.95 3.87 1whqA20 SER -2 HB3 0.04 0.03 0.08 -0.04 3.93 4.04 1whqA20 SER -1 H 0.02 0.25 0.13 -0.55 8.46 8.32 1whqA20 SER -1 HA 0.06 0.05 0.74 -0.75 4.49 4.58 1whqA20 SER -1 HB2 0.05 0.08 -0.24 -0.04 3.95 3.80 1whqA20 SER -1 HB3 0.03 0.04 0.09 -0.04 3.93 4.05 1whqA20 GLY 0 H 0.02 0.11 -0.00 -0.55 8.43 8.01 1whqA20 GLY 0 HA2 0.01 0.07 0.32 -0.51 4.01 3.90 1whqA20 GLY 0 HA3 0.00 0.11 0.51 -0.51 4.01 4.12 1whqA20 SER 1 H 0.02 0.25 0.16 -0.55 8.46 8.34 1whqA20 SER 1 HA -0.01 0.17 0.77 -0.75 4.49 4.66 1whqA20 SER 1 HB2 -0.05 0.10 -0.16 -0.04 3.95 3.80 1whqA20 SER 1 HB3 -0.00 -0.03 -0.01 -0.04 3.93 3.85 1whqA20 SER 2 H 0.00 0.19 0.16 -0.55 8.46 8.26 1whqA20 SER 2 HA 0.04 0.26 0.90 -0.75 4.49 4.94 1whqA20 SER 2 HB2 0.01 -0.01 0.03 -0.04 3.95 3.94 1whqA20 SER 2 HB3 0.01 0.02 0.04 -0.04 3.93 3.96 1whqA20 GLY 3 H 0.03 0.25 0.13 -0.55 8.43 8.30 1whqA20 GLY 3 HA2 0.01 0.11 0.31 -0.51 4.01 3.94 1whqA20 GLY 3 HA3 0.02 0.08 0.91 -0.51 4.01 4.51 1whqA20 ILE 4 H 0.03 0.09 0.15 -0.55 8.25 7.97 1whqA20 ILE 4 HA 0.07 0.30 0.87 -0.75 4.18 4.67 1whqA20 ILE 4 HB 0.02 0.09 -0.00 -0.04 1.89 1.95 1whqA20 ILE 4 HG12 0.07 0.02 -0.12 -0.04 1.49 1.42 1whqA20 ILE 4 HG13 0.15 -0.09 -0.34 -0.04 1.21 0.89 1whqA20 ILE 4 HG23 0.05 0.02 0.11 -0.04 0.93 1.07 1whqA20 ILE 4 HD13 -0.01 0.04 0.01 -0.04 0.88 0.88 1whqA20 LYS 5 H 0.05 0.09 0.09 -0.55 8.42 8.09 1whqA20 LYS 5 HA 0.11 0.07 0.29 -0.75 4.32 4.04 1whqA20 LYS 5 HB2 -0.03 -0.01 -0.00 -0.04 1.87 1.79 1whqA20 LYS 5 HB3 -0.12 0.08 -0.01 -0.04 1.79 1.71 1whqA20 LYS 5 HG2 -0.11 0.08 -0.01 -0.04 1.46 1.38 1whqA20 LYS 5 HG3 -0.01 -0.02 0.08 -0.04 1.46 1.46 1whqA20 LYS 5 HD2 -0.01 0.00 0.11 -0.04 1.69 1.75 1whqA20 LYS 5 HD3 0.01 -0.16 0.09 -0.04 1.68 1.58 1whqA20 LYS 5 HE2 -0.04 -0.01 0.03 -0.04 2.99 2.92 1whqA20 LYS 5 HE3 -0.07 0.02 0.02 -0.04 2.99 2.92 1whqA20 ASN 6 H 0.07 0.09 -0.46 -0.55 8.53 7.68 1whqA20 ASN 6 HA 0.12 0.02 0.21 -0.75 4.76 4.37 1whqA20 ASN 6 HB2 0.10 0.06 -0.05 -0.04 2.88 2.95 1whqA20 ASN 6 HB3 0.06 -0.13 -0.37 -0.04 2.79 2.31 1whqA20 ASN 6 HD21 0.17 -0.00 -0.42 -0.04 7.03 6.74 1whqA20 ASN 6 HD22 0.19 0.06 -0.15 -0.04 7.74 7.80 1whqA20 PHE 7 H 0.27 0.25 -0.66 -0.55 8.34 7.65 1whqA20 PHE 7 HA 0.13 0.04 0.37 -0.75 4.62 4.41 1whqA20 PHE 7 HB2 0.07 0.02 0.12 -0.04 3.15 3.32 1whqA20 PHE 7 HB3 0.08 -0.01 0.18 -0.04 3.06 3.27 1whqA20 PHE 7 HD2 0.06 -0.03 -0.07 -0.04 7.28 7.20 1whqA20 PHE 7 HE2 0.01 -0.01 -0.12 -0.04 7.38 7.22 1whqA20 PHE 7 HZ 0.07 -0.06 -0.19 -0.04 7.32 7.10 1whqA20 LEU 8 H 0.34 0.29 -0.02 -0.55 8.37 8.43 1whqA20 LEU 8 HA 0.10 0.03 0.30 -0.75 4.35 4.02 1whqA20 LEU 8 HB2 0.22 0.01 0.02 -0.04 1.64 1.85 1whqA20 LEU 8 HB3 0.25 -0.01 0.08 -0.04 1.64 1.92 1whqA20 LEU 8 HG 0.14 0.02 -0.27 -0.04 1.64 1.49 1whqA20 LEU 8 HD13 0.06 -0.00 -0.07 -0.04 0.93 0.88 1whqA20 LEU 8 HD23 0.10 -0.00 -0.06 -0.04 0.89 0.88 1whqA20 TYR 9 H 0.31 0.56 -0.17 -0.55 8.29 8.44 1whqA20 TYR 9 HA 0.15 0.00 0.33 -0.75 4.56 4.28 1whqA20 TYR 9 HB2 0.11 -0.05 -0.02 -0.04 3.06 3.06 1whqA20 TYR 9 HB3 0.08 0.04 0.05 -0.04 2.98 3.10 1whqA20 TYR 9 HD2 0.10 0.01 -0.03 -0.04 7.15 7.19 1whqA20 TYR 9 HE2 0.05 0.06 0.01 -0.04 6.85 6.93 1whqA20 ALA 10 H 0.21 0.53 -0.09 -0.55 8.40 8.50 1whqA20 ALA 10 HA -0.06 -0.03 0.39 -0.75 4.34 3.89 1whqA20 ALA 10 HB3 0.04 0.02 0.14 -0.04 1.41 1.56 1whqA20 TRP 11 H 0.07 0.67 -0.18 -0.55 7.97 7.97 1whqA20 TRP 11 HA -0.16 -0.03 0.36 -0.75 4.62 4.04 1whqA20 TRP 11 HB2 -0.47 -0.02 0.04 -0.04 3.23 2.74 1whqA20 TRP 11 HB3 -0.13 0.11 0.13 -0.04 3.23 3.30 1whqA20 TRP 11 HD1 -0.19 -0.04 -0.01 -0.04 7.22 6.94 1whqA20 TRP 11 HE1 0.01 0.15 0.01 -0.04 10.20 10.33 1whqA20 TRP 11 HE3 0.04 0.06 -0.33 -0.04 7.59 7.32 1whqA20 TRP 11 HZ2 0.09 0.07 -0.04 -0.04 7.44 7.52 1whqA20 TRP 11 HZ3 0.28 -0.02 -0.11 -0.04 7.13 7.24 1whqA20 TRP 11 HH2 0.42 -0.00 -0.06 -0.04 7.19 7.50 1whqA20 CYS 12 H 0.27 0.67 -0.08 -0.55 8.50 8.82 1whqA20 CYS 12 HA 0.13 0.00 0.36 -0.75 4.58 4.32 1whqA20 CYS 12 HB2 0.05 0.14 0.15 -0.04 2.97 3.27 1whqA20 CYS 12 HB3 0.03 -0.03 -0.32 -0.04 2.97 2.61 1whqA20 GLY 13 H -0.21 0.68 0.04 -0.55 8.43 8.39 1whqA20 GLY 13 HA2 -0.18 0.10 0.45 -0.51 4.01 3.87 1whqA20 GLY 13 HA3 -0.24 0.01 0.35 -0.51 4.01 3.61 1whqA20 LYS 14 H -0.20 0.63 -0.20 -0.55 8.42 8.10 1whqA20 LYS 14 HA -0.14 -0.03 0.40 -0.75 4.32 3.79 1whqA20 LYS 14 HB2 -0.36 0.24 0.14 -0.04 1.87 1.86 1whqA20 LYS 14 HB3 -0.23 -0.08 0.05 -0.04 1.79 1.50 1whqA20 LYS 14 HG2 -0.13 0.14 0.08 -0.04 1.46 1.51 1whqA20 LYS 14 HG3 -0.15 -0.07 0.00 -0.04 1.46 1.21 1whqA20 LYS 14 HD2 -0.10 -0.02 0.06 -0.04 1.69 1.58 1whqA20 LYS 14 HD3 -0.09 -0.02 0.03 -0.04 1.68 1.57 1whqA20 LYS 14 HE2 -0.05 0.00 -0.01 -0.04 2.99 2.89 1whqA20 LYS 14 HE3 -0.05 -0.03 0.00 -0.04 2.99 2.87 1whqA20 ARG 15 H -0.30 0.43 -0.50 -0.55 8.46 7.55 1whqA20 ARG 15 HA -0.20 0.09 0.74 -0.75 4.34 4.22 1whqA20 ARG 15 HB2 -0.26 0.02 0.10 -0.04 1.90 1.72 1whqA20 ARG 15 HB3 -0.23 -0.07 0.15 -0.04 1.80 1.61 1whqA20 ARG 15 HG2 -0.59 -0.06 -0.10 -0.04 1.67 0.87 1whqA20 ARG 15 HG3 -1.00 0.33 0.11 -0.04 1.67 1.07 1whqA20 ARG 15 HD2 -1.79 -0.01 -0.03 -0.04 3.22 1.35 1whqA20 ARG 15 HD3 -0.60 -0.05 -0.01 -0.04 3.22 2.52 1whqA20 LYS 16 H -0.13 0.57 -0.42 -0.55 8.42 7.88 1whqA20 LYS 16 HA -0.08 0.03 0.35 -0.75 4.32 3.87 1whqA20 LYS 16 HB2 -0.07 0.15 -0.01 -0.04 1.87 1.90 1whqA20 LYS 16 HB3 -0.05 -0.10 0.20 -0.04 1.79 1.80 1whqA20 LYS 16 HG2 -0.06 -0.05 0.03 -0.04 1.46 1.33 1whqA20 LYS 16 HG3 -0.08 0.10 -0.13 -0.04 1.46 1.31 1whqA20 LYS 16 HD2 -0.06 0.04 -0.11 -0.04 1.69 1.51 1whqA20 LYS 16 HD3 -0.05 -0.06 -0.01 -0.04 1.68 1.52 1whqA20 LYS 16 HE2 -0.05 -0.02 0.00 -0.04 2.99 2.88 1whqA20 LYS 16 HE3 -0.06 0.05 -0.01 -0.04 2.99 2.93 1whqA20 MET 17 H -0.10 0.44 -0.21 -0.55 8.47 8.05 1whqA20 MET 17 HA -0.03 0.15 0.86 -0.75 4.52 4.76 1whqA20 MET 17 HB2 0.00 0.10 -0.07 -0.04 2.15 2.15 1whqA20 MET 17 HB3 0.05 -0.14 -0.06 -0.04 2.03 1.83 1whqA20 MET 17 HG2 -0.01 0.01 -0.04 -0.04 2.63 2.56 1whqA20 MET 17 HG3 -0.02 0.21 -0.19 -0.04 2.56 2.52 1whqA20 MET 17 HE3 0.27 -0.02 -0.04 -0.04 2.10 2.27 1whqA20 THR 18 H -0.00 0.16 0.05 -0.55 8.28 7.93 1whqA20 THR 18 HA -0.01 0.21 0.81 -0.75 4.39 4.64 1whqA20 THR 18 HB 0.01 -0.05 0.07 -0.04 4.32 4.31 1whqA20 THR 18 HG23 0.10 0.00 -0.08 -0.04 1.22 1.20 1whqA20 PRO 19 HA -0.16 0.20 0.54 -0.51 4.44 4.51 1whqA20 PRO 19 HB2 -0.53 -0.02 -0.13 -0.04 2.28 1.57 1whqA20 PRO 19 HB3 -0.16 0.03 -0.03 -0.04 2.02 1.83 1whqA20 PRO 19 HG2 0.39 -0.01 0.06 -0.04 2.03 2.43 1whqA20 PRO 19 HG3 0.21 0.02 -0.06 -0.04 2.03 2.16 1whqA20 PRO 19 HD2 0.10 0.12 0.19 -0.04 3.68 4.05 1whqA20 PRO 19 HD3 0.03 0.16 -0.01 -0.04 3.65 3.79 1whqA20 ALA 20 H -0.22 0.39 0.33 -0.55 8.40 8.36 1whqA20 ALA 20 HA -0.06 0.13 0.80 -0.75 4.34 4.46 1whqA20 ALA 20 HB3 -0.07 0.00 0.11 -0.04 1.41 1.41 1whqA20 TYR 21 H 0.10 0.21 0.18 -0.55 8.29 8.23 1whqA20 TYR 21 HA -0.02 0.26 0.98 -0.75 4.56 5.02 1whqA20 TYR 21 HB2 -0.01 -0.00 0.11 -0.04 3.06 3.11 1whqA20 TYR 21 HB3 -0.02 -0.03 -0.05 -0.04 2.98 2.85 1whqA20 TYR 21 HD2 0.00 0.03 -0.07 -0.04 7.15 7.07 1whqA20 TYR 21 HE2 0.06 0.01 -0.09 -0.04 6.85 6.79 1whqA20 GLU 22 H 0.06 0.37 0.27 -0.55 8.60 8.76 1whqA20 GLU 22 HA 0.03 0.15 0.92 -0.75 4.29 4.64 1whqA20 GLU 22 HB2 0.01 0.02 -0.16 -0.04 2.09 1.92 1whqA20 GLU 22 HB3 0.01 -0.00 0.05 -0.04 1.99 2.01 1whqA20 GLU 22 HG2 0.01 0.08 -0.04 -0.04 2.34 2.35 1whqA20 GLU 22 HG3 0.01 0.01 0.05 -0.04 2.34 2.36 1whqA20 ILE 23 H 0.01 0.19 0.19 -0.55 8.25 8.09 1whqA20 ILE 23 HA 0.03 0.38 1.14 -0.75 4.18 4.97 1whqA20 ILE 23 HB -0.05 -0.03 0.06 -0.04 1.89 1.84 1whqA20 ILE 23 HG12 -0.01 0.03 -0.16 -0.04 1.49 1.31 1whqA20 ILE 23 HG13 -0.00 -0.10 -0.38 -0.04 1.21 0.69 1whqA20 ILE 23 HG23 -0.06 0.01 -0.11 -0.04 0.93 0.73 1whqA20 ILE 23 HD13 -0.11 -0.00 -0.08 -0.04 0.88 0.64 1whqA20 ARG 24 H 0.07 0.65 0.38 -0.55 8.46 9.02 1whqA20 ARG 24 HA 0.05 0.19 0.94 -0.75 4.34 4.77 1whqA20 ARG 24 HB2 0.04 0.01 0.02 -0.04 1.90 1.94 1whqA20 ARG 24 HB3 0.04 0.01 0.04 -0.04 1.80 1.86 1whqA20 ARG 24 HG2 0.02 0.04 -0.37 -0.04 1.67 1.33 1whqA20 ARG 24 HG3 0.02 -0.01 -0.10 -0.04 1.67 1.55 1whqA20 ARG 24 HD2 0.03 -0.01 0.08 -0.04 3.22 3.27 1whqA20 ARG 24 HD3 0.03 0.06 0.11 -0.04 3.22 3.37 1whqA20 ALA 25 H 0.07 0.19 0.19 -0.55 8.40 8.31 1whqA20 ALA 25 HA 0.14 0.33 1.14 -0.75 4.34 5.19 1whqA20 ALA 25 HB3 0.11 0.01 0.07 -0.04 1.41 1.55 1whqA20 VAL 26 H -0.02 0.40 0.24 -0.55 8.24 8.31 1whqA20 VAL 26 HA -0.00 0.20 0.79 -0.75 4.13 4.37 1whqA20 VAL 26 HB -0.01 -0.08 0.12 -0.04 2.12 2.11 1whqA20 VAL 26 HG13 0.02 0.02 -0.34 -0.04 0.97 0.62 1whqA20 VAL 26 HG23 -0.01 -0.00 -0.19 -0.04 0.95 0.71 1whqA20 GLY 27 H -0.02 0.09 0.15 -0.55 8.43 8.11 1whqA20 GLY 27 HA2 -0.02 -0.02 0.34 -0.51 4.01 3.80 1whqA20 GLY 27 HA3 -0.05 0.28 0.74 -0.51 4.01 4.47 1whqA20 ASN 28 H -0.04 0.20 0.18 -0.55 8.53 8.34 1whqA20 ASN 28 HA -0.02 0.25 0.84 -0.75 4.76 5.08 1whqA20 ASN 28 HB2 -0.02 -0.12 0.08 -0.04 2.88 2.77 1whqA20 ASN 28 HB3 -0.02 -0.03 0.16 -0.04 2.79 2.86 1whqA20 ASN 28 HD21 -0.01 0.05 -0.04 -0.04 7.03 6.99 1whqA20 ASN 28 HD22 -0.01 0.03 -0.07 -0.04 7.74 7.65 1whqA20 LYS 29 H -0.02 0.17 0.12 -0.55 8.42 8.13 1whqA20 LYS 29 HA -0.02 0.14 0.33 -0.75 4.32 4.01 1whqA20 LYS 29 HB2 -0.01 0.05 0.05 -0.04 1.87 1.93 1whqA20 LYS 29 HB3 -0.01 0.03 0.10 -0.04 1.79 1.87 1whqA20 LYS 29 HG2 -0.01 -0.18 0.10 -0.04 1.46 1.33 1whqA20 LYS 29 HG3 -0.01 0.05 -0.14 -0.04 1.46 1.33 1whqA20 LYS 29 HD2 -0.01 0.03 -0.00 -0.04 1.69 1.67 1whqA20 LYS 29 HD3 -0.01 0.02 0.04 -0.04 1.68 1.69 1whqA20 LYS 29 HE2 -0.01 -0.01 0.01 -0.04 2.99 2.94 1whqA20 LYS 29 HE3 -0.00 0.03 0.01 -0.04 2.99 2.99 1whqA20 ASN 30 H -0.02 -0.05 -0.31 -0.55 8.53 7.60 1whqA20 ASN 30 HA -0.02 0.14 0.51 -0.75 4.76 4.64 1whqA20 ASN 30 HB2 -0.02 -0.08 0.07 -0.04 2.88 2.81 1whqA20 ASN 30 HB3 -0.02 0.05 -0.03 -0.04 2.79 2.75 1whqA20 ASN 30 HD21 -0.01 0.01 -0.00 -0.04 7.03 6.99 1whqA20 ASN 30 HD22 -0.01 0.02 0.00 -0.04 7.74 7.71 1whqA20 ARG 31 H -0.03 -0.04 -0.24 -0.55 8.46 7.59 1whqA20 ARG 31 HA -0.05 0.21 0.92 -0.75 4.34 4.67 1whqA20 ARG 31 HB2 -0.05 0.04 0.06 -0.04 1.90 1.92 1whqA20 ARG 31 HB3 -0.03 0.03 -0.00 -0.04 1.80 1.76 1whqA20 ARG 31 HG2 -0.03 -0.03 0.02 -0.04 1.67 1.60 1whqA20 ARG 31 HG3 -0.04 -0.16 0.20 -0.04 1.67 1.63 1whqA20 ARG 31 HD2 -0.02 -0.05 0.05 -0.04 3.22 3.16 1whqA20 ARG 31 HD3 -0.03 0.05 0.04 -0.04 3.22 3.23 1whqA20 GLN 32 H -0.09 0.17 -0.06 -0.55 8.47 7.94 1whqA20 GLN 32 HA -0.15 0.17 0.52 -0.75 4.36 4.14 1whqA20 GLN 32 HB2 -0.12 0.05 0.06 -0.04 2.15 2.10 1whqA20 GLN 32 HB3 -0.22 -0.05 0.08 -0.04 2.02 1.79 1whqA20 GLN 32 HG2 -0.74 0.03 -0.12 -0.04 2.40 1.53 1whqA20 GLN 32 HG3 -0.22 0.02 0.08 -0.04 2.39 2.22 1whqA20 GLN 32 HE21 -0.02 0.02 -0.02 -0.04 6.97 6.91 1whqA20 GLN 32 HE22 0.05 -0.03 -0.01 -0.04 7.69 7.66 1whqA20 LYS 33 H -0.26 0.34 0.34 -0.55 8.42 8.28 1whqA20 LYS 33 HA -0.28 0.15 0.87 -0.75 4.32 4.31 1whqA20 LYS 33 HB2 -0.10 0.06 -0.21 -0.04 1.87 1.58 1whqA20 LYS 33 HB3 -0.08 -0.09 -0.11 -0.04 1.79 1.46 1whqA20 LYS 33 HG2 -0.03 -0.05 -0.16 -0.04 1.46 1.18 1whqA20 LYS 33 HG3 -0.04 0.02 -0.05 -0.04 1.46 1.35 1whqA20 LYS 33 HD2 -0.03 -0.13 -0.31 -0.04 1.69 1.17 1whqA20 LYS 33 HD3 -0.08 0.14 -0.16 -0.04 1.68 1.54 1whqA20 LYS 33 HE2 -0.03 -0.03 -0.13 -0.04 2.99 2.77 1whqA20 LYS 33 HE3 -0.03 -0.02 -0.11 -0.04 2.99 2.79 1whqA20 PHE 34 H -0.04 0.67 0.26 -0.55 8.34 8.68 1whqA20 PHE 34 HA 0.00 0.36 1.12 -0.75 4.62 5.34 1whqA20 PHE 34 HB2 0.00 0.00 -0.14 -0.04 3.15 2.98 1whqA20 PHE 34 HB3 0.00 -0.04 -0.06 -0.04 3.06 2.92 1whqA20 PHE 34 HD2 0.00 0.02 -0.13 -0.04 7.28 7.13 1whqA20 PHE 34 HE2 -0.00 -0.04 -0.00 -0.04 7.38 7.29 1whqA20 PHE 34 HZ -0.00 -0.02 -0.03 -0.04 7.32 7.23 1whqA20 MET 35 H 0.14 0.42 0.17 -0.55 8.47 8.66 1whqA20 MET 35 HA 0.07 0.24 0.99 -0.75 4.52 5.06 1whqA20 MET 35 HB2 0.05 -0.05 0.05 -0.04 2.15 2.16 1whqA20 MET 35 HB3 0.03 0.06 -0.03 -0.04 2.03 2.06 1whqA20 MET 35 HG2 0.03 0.01 -0.03 -0.04 2.63 2.60 1whqA20 MET 35 HG3 0.03 -0.05 -0.13 -0.04 2.56 2.37 1whqA20 MET 35 HE3 0.01 0.02 -0.09 -0.04 2.10 2.01 1whqA20 CYS 36 H 0.05 0.60 0.41 -0.55 8.50 9.02 1whqA20 CYS 36 HA 0.04 0.43 1.16 -0.75 4.58 5.46 1whqA20 CYS 36 HB2 0.05 -0.05 -0.22 -0.04 2.97 2.71 1whqA20 CYS 36 HB3 0.06 -0.01 -0.12 -0.04 2.97 2.85 1whqA20 GLU 37 H 0.03 0.44 0.31 -0.55 8.60 8.84 1whqA20 GLU 37 HA -0.02 0.33 1.04 -0.75 4.29 4.88 1whqA20 GLU 37 HB2 -0.06 0.10 -0.01 -0.04 2.09 2.08 1whqA20 GLU 37 HB3 -0.02 -0.05 -0.15 -0.04 1.99 1.73 1whqA20 GLU 37 HG2 -0.01 -0.02 0.12 -0.04 2.34 2.38 1whqA20 GLU 37 HG3 -0.04 0.01 -0.14 -0.04 2.34 2.13 1whqA20 VAL 38 H -0.08 0.79 0.17 -0.55 8.24 8.57 1whqA20 VAL 38 HA -0.26 0.45 1.09 -0.75 4.13 4.66 1whqA20 VAL 38 HB -0.12 -0.08 -0.16 -0.04 2.12 1.72 1whqA20 VAL 38 HG13 -0.12 0.01 -0.05 -0.04 0.97 0.78 1whqA20 VAL 38 HG23 -0.57 0.01 -0.19 -0.04 0.95 0.16 1whqA20 ARG 39 H -0.23 0.37 0.27 -0.55 8.46 8.32 1whqA20 ARG 39 HA -0.14 0.21 0.95 -0.75 4.34 4.61 1whqA20 ARG 39 HB2 -0.09 -0.02 0.07 -0.04 1.90 1.82 1whqA20 ARG 39 HB3 -0.05 0.03 -0.04 -0.04 1.80 1.70 1whqA20 ARG 39 HG2 -0.06 0.08 -0.10 -0.04 1.67 1.55 1whqA20 ARG 39 HG3 -0.09 -0.05 -0.37 -0.04 1.67 1.11 1whqA20 ARG 39 HD2 -0.04 -0.01 -0.06 -0.04 3.22 3.07 1whqA20 ARG 39 HD3 -0.04 0.01 -0.08 -0.04 3.22 3.07 1whqA20 VAL 40 H -0.01 0.31 0.06 -0.55 8.24 8.06 1whqA20 VAL 40 HA -0.03 0.11 0.85 -0.75 4.13 4.31 1whqA20 VAL 40 HB 0.24 -0.00 0.05 -0.04 2.12 2.37 1whqA20 VAL 40 HG13 0.38 0.03 -0.14 -0.04 0.97 1.20 1whqA20 VAL 40 HG23 -0.53 0.04 -0.28 -0.04 0.95 0.14 1whqA20 GLU 41 H 0.02 0.14 0.07 -0.55 8.60 8.28 1whqA20 GLU 41 HA 0.02 -0.00 0.36 -0.75 4.29 3.91 1whqA20 GLU 41 HB2 -0.00 0.00 0.15 -0.04 2.09 2.19 1whqA20 GLU 41 HB3 -0.00 0.04 0.11 -0.04 1.99 2.10 1whqA20 GLU 41 HG2 -0.02 0.04 -0.12 -0.04 2.34 2.20 1whqA20 GLU 41 HG3 -0.01 -0.03 0.05 -0.04 2.34 2.31 1whqA20 GLY 42 H -0.01 0.11 0.13 -0.55 8.43 8.12 1whqA20 GLY 42 HA2 -0.11 -0.03 0.39 -0.51 4.01 3.75 1whqA20 GLY 42 HA3 -0.28 0.22 0.86 -0.51 4.01 4.31 1whqA20 PHE 43 H 0.09 0.54 -0.21 -0.55 8.34 8.20 1whqA20 PHE 43 HA 0.19 0.10 0.78 -0.75 4.62 4.94 1whqA20 PHE 43 HB2 0.37 0.10 0.06 -0.04 3.15 3.64 1whqA20 PHE 43 HB3 0.42 -0.12 0.08 -0.04 3.06 3.39 1whqA20 PHE 43 HD2 0.34 -0.01 -0.03 -0.04 7.28 7.55 1whqA20 PHE 43 HE2 0.35 0.02 -0.06 -0.04 7.38 7.65 1whqA20 PHE 43 HZ 0.42 0.03 -0.05 -0.04 7.32 7.68 1whqA20 ASN 44 H 0.30 0.08 0.18 -0.55 8.53 8.55 1whqA20 ASN 44 HA 0.10 0.16 0.65 -0.75 4.76 4.92 1whqA20 ASN 44 HB2 0.11 -0.05 0.13 -0.04 2.88 3.03 1whqA20 ASN 44 HB3 0.07 -0.00 0.02 -0.04 2.79 2.84 1whqA20 ASN 44 HD21 0.05 -0.01 -0.00 -0.04 7.03 7.02 1whqA20 ASN 44 HD22 0.05 0.01 -0.02 -0.04 7.74 7.74 1whqA20 TYR 45 H 0.04 -0.02 0.08 -0.55 8.29 7.85 1whqA20 TYR 45 HA -0.14 0.05 0.44 -0.75 4.56 4.16 1whqA20 TYR 45 HB2 -0.74 0.01 0.10 -0.04 3.06 2.38 1whqA20 TYR 45 HB3 -1.35 0.00 0.06 -0.04 2.98 1.65 1whqA20 TYR 45 HD2 -0.38 0.00 -0.06 -0.04 7.15 6.67 1whqA20 TYR 45 HE2 -0.06 -0.01 -0.12 -0.04 6.85 6.62 1whqA20 ALA 46 H -0.57 0.14 0.11 -0.55 8.40 7.53 1whqA20 ALA 46 HA -0.09 0.20 1.04 -0.75 4.34 4.74 1whqA20 ALA 46 HB3 -0.13 0.01 -0.06 -0.04 1.41 1.20 1whqA20 GLY 47 H 0.06 0.19 0.15 -0.55 8.43 8.29 1whqA20 GLY 47 HA2 -0.12 -0.05 0.41 -0.51 4.01 3.73 1whqA20 GLY 47 HA3 0.06 0.08 0.45 -0.51 4.01 4.09 1whqA20 MET 48 H -0.03 0.12 0.31 -0.55 8.47 8.33 1whqA20 MET 48 HA -0.02 0.31 1.16 -0.75 4.52 5.21 1whqA20 MET 48 HB2 -0.01 -0.04 0.05 -0.04 2.15 2.11 1whqA20 MET 48 HB3 -0.06 0.09 0.06 -0.04 2.03 2.08 1whqA20 MET 48 HG2 -0.03 0.02 0.01 -0.04 2.63 2.59 1whqA20 MET 48 HG3 -0.05 -0.09 0.16 -0.04 2.56 2.54 1whqA20 MET 48 HE3 0.02 -0.00 -0.05 -0.04 2.10 2.03 1whqA20 GLY 49 H 0.02 0.54 0.35 -0.55 8.43 8.80 1whqA20 GLY 49 HA2 0.03 0.10 0.67 -0.51 4.01 4.30 1whqA20 GLY 49 HA3 0.04 0.02 0.27 -0.51 4.01 3.83 1whqA20 ASN 50 H 0.03 0.22 0.14 -0.55 8.53 8.38 1whqA20 ASN 50 HA 0.04 0.22 1.03 -0.75 4.76 5.29 1whqA20 ASN 50 HB2 0.01 0.02 -0.04 -0.04 2.88 2.83 1whqA20 ASN 50 HB3 0.02 0.03 -0.04 -0.04 2.79 2.75 1whqA20 ASN 50 HD21 0.01 0.01 -0.05 -0.04 7.03 6.97 1whqA20 ASN 50 HD22 0.01 0.03 -0.02 -0.04 7.74 7.73 1whqA20 SER 51 H 0.06 0.54 0.24 -0.55 8.46 8.75 1whqA20 SER 51 HA 0.02 0.17 0.68 -0.75 4.49 4.60 1whqA20 SER 51 HB2 0.06 0.01 -0.03 -0.04 3.95 3.95 1whqA20 SER 51 HB3 0.05 -0.19 0.13 -0.04 3.93 3.88 1whqA20 THR 52 H 0.01 0.13 0.20 -0.55 8.28 8.08 1whqA20 THR 52 HA -0.12 0.20 0.66 -0.75 4.39 4.38 1whqA20 THR 52 HB 0.00 -0.07 0.10 -0.04 4.32 4.31 1whqA20 THR 52 HG23 -0.08 0.04 0.06 -0.04 1.22 1.20 1whqA20 ASN 53 H 0.08 -0.01 0.03 -0.55 8.53 8.08 1whqA20 ASN 53 HA 0.23 0.24 0.75 -0.75 4.76 5.23 1whqA20 ASN 53 HB2 0.06 -0.08 0.10 -0.04 2.88 2.92 1whqA20 ASN 53 HB3 0.06 -0.07 0.06 -0.04 2.79 2.81 1whqA20 ASN 53 HD21 0.03 -0.05 0.06 -0.04 7.03 7.03 1whqA20 ASN 53 HD22 0.03 0.10 0.02 -0.04 7.74 7.84 1whqA20 LYS 54 H 0.11 0.22 0.14 -0.55 8.42 8.33 1whqA20 LYS 54 HA -0.01 0.17 0.36 -0.75 4.32 4.08 1whqA20 LYS 54 HB2 -0.15 -0.04 0.14 -0.04 1.87 1.78 1whqA20 LYS 54 HB3 -0.18 0.05 -0.06 -0.04 1.79 1.57 1whqA20 LYS 54 HG2 -0.72 0.04 -0.02 -0.04 1.46 0.72 1whqA20 LYS 54 HG3 -1.23 0.04 0.01 -0.04 1.46 0.23 1whqA20 LYS 54 HD2 -0.40 0.00 0.01 -0.04 1.69 1.26 1whqA20 LYS 54 HD3 -0.30 -0.00 -0.02 -0.04 1.68 1.32 1whqA20 LYS 54 HE2 -0.48 0.00 -0.05 -0.04 2.99 2.43 1whqA20 LYS 54 HE3 -1.11 0.04 -0.04 -0.04 2.99 1.84 1whqA20 LYS 55 H -0.01 0.10 -0.05 -0.55 8.42 7.90 1whqA20 LYS 55 HA -0.04 0.12 0.33 -0.75 4.32 3.98 1whqA20 LYS 55 HB2 0.00 -0.07 0.10 -0.04 1.87 1.86 1whqA20 LYS 55 HB3 -0.01 0.07 -0.05 -0.04 1.79 1.76 1whqA20 LYS 55 HG2 -0.03 -0.02 0.05 -0.04 1.46 1.41 1whqA20 LYS 55 HG3 -0.02 0.06 0.03 -0.04 1.46 1.49 1whqA20 LYS 55 HD2 -0.03 0.02 0.01 -0.04 1.69 1.65 1whqA20 LYS 55 HD3 -0.05 -0.02 0.03 -0.04 1.68 1.60 1whqA20 LYS 55 HE2 -0.03 0.02 0.01 -0.04 2.99 2.94 1whqA20 LYS 55 HE3 -0.04 0.03 0.00 -0.04 2.99 2.94 1whqA20 ASP 56 H 0.02 0.04 -0.26 -0.55 8.40 7.66 1whqA20 ASP 56 HA 0.02 0.07 0.34 -0.75 4.63 4.31 1whqA20 ASP 56 HB2 0.03 -0.01 0.09 -0.04 2.71 2.77 1whqA20 ASP 56 HB3 0.04 -0.00 0.05 -0.04 2.70 2.75 1whqA20 ALA 57 H 0.06 0.45 -0.20 -0.55 8.40 8.17 1whqA20 ALA 57 HA 0.05 -0.05 0.20 -0.75 4.34 3.78 1whqA20 ALA 57 HB3 0.09 0.11 0.05 -0.04 1.41 1.62 1whqA20 GLN 58 H 0.01 0.61 -0.26 -0.55 8.47 8.29 1whqA20 GLN 58 HA 0.05 -0.00 0.30 -0.75 4.36 3.95 1whqA20 GLN 58 HB2 -0.04 0.18 0.13 -0.04 2.15 2.38 1whqA20 GLN 58 HB3 -0.09 -0.07 -0.05 -0.04 2.02 1.77 1whqA20 GLN 58 HG2 -0.02 0.01 -0.03 -0.04 2.40 2.33 1whqA20 GLN 58 HG3 -0.07 -0.03 -0.07 -0.04 2.39 2.18 1whqA20 GLN 58 HE21 0.01 -0.00 -0.08 -0.04 6.97 6.86 1whqA20 GLN 58 HE22 -0.12 -0.04 -0.04 -0.04 7.69 7.45 1whqA20 SER 59 H 0.01 0.52 -0.17 -0.55 8.46 8.27 1whqA20 SER 59 HA 0.02 -0.11 0.43 -0.75 4.49 4.08 1whqA20 SER 59 HB2 0.00 -0.01 0.13 -0.04 3.95 4.03 1whqA20 SER 59 HB3 0.02 0.16 0.18 -0.04 3.93 4.25 1whqA20 ASN 60 H 0.04 0.64 -0.15 -0.55 8.53 8.51 1whqA20 ASN 60 HA 0.04 0.01 0.37 -0.75 4.76 4.43 1whqA20 ASN 60 HB2 0.04 0.16 0.13 -0.04 2.88 3.17 1whqA20 ASN 60 HB3 0.04 -0.00 0.03 -0.04 2.79 2.82 1whqA20 ASN 60 HD21 0.03 -0.06 0.01 -0.04 7.03 6.96 1whqA20 ASN 60 HD22 0.02 0.00 -0.02 -0.04 7.74 7.70 1whqA20 ALA 61 H 0.06 0.54 -0.22 -0.55 8.40 8.24 1whqA20 ALA 61 HA 0.06 0.07 -0.03 -0.75 4.34 3.69 1whqA20 ALA 61 HB3 0.08 0.07 -0.20 -0.04 1.41 1.31 1whqA20 ALA 62 H 0.13 0.55 -0.14 -0.55 8.40 8.39 1whqA20 ALA 62 HA 0.17 0.03 0.34 -0.75 4.34 4.13 1whqA20 ALA 62 HB3 0.19 0.03 0.00 -0.04 1.41 1.59 1whqA20 ARG 63 H 0.09 0.69 -0.13 -0.55 8.46 8.55 1whqA20 ARG 63 HA 0.07 -0.01 0.35 -0.75 4.34 3.99 1whqA20 ARG 63 HB2 0.04 0.14 0.13 -0.04 1.90 2.17 1whqA20 ARG 63 HB3 0.04 0.06 0.01 -0.04 1.80 1.87 1whqA20 ARG 63 HG2 0.00 -0.05 0.01 -0.04 1.67 1.59 1whqA20 ARG 63 HG3 0.01 -0.02 -0.05 -0.04 1.67 1.57 1whqA20 ARG 63 HD2 0.02 0.03 -0.15 -0.04 3.22 3.07 1whqA20 ARG 63 HD3 -0.00 -0.04 0.10 -0.04 3.22 3.24 1whqA20 ASP 64 H 0.09 0.45 -0.48 -0.55 8.40 7.92 1whqA20 ASP 64 HA 0.08 0.02 0.48 -0.75 4.63 4.46 1whqA20 ASP 64 HB2 0.10 0.21 0.33 -0.04 2.71 3.31 1whqA20 ASP 64 HB3 0.15 -0.15 0.12 -0.04 2.70 2.77 1whqA20 PHE 65 H 0.22 0.55 0.12 -0.55 8.34 8.67 1whqA20 PHE 65 HA 0.19 -0.03 0.33 -0.75 4.62 4.36 1whqA20 PHE 65 HB2 -0.03 -0.05 0.20 -0.04 3.15 3.23 1whqA20 PHE 65 HB3 -0.01 0.13 0.08 -0.04 3.06 3.21 1whqA20 PHE 65 HD2 -0.13 -0.08 -0.13 -0.04 7.28 6.89 1whqA20 PHE 65 HE2 -0.24 0.14 -0.05 -0.04 7.38 7.19 1whqA20 PHE 65 HZ -0.43 0.04 -0.06 -0.04 7.32 6.83 1whqA20 VAL 66 H 0.15 0.35 -0.72 -0.55 8.24 7.47 1whqA20 VAL 66 HA -0.07 -0.01 0.34 -0.75 4.13 3.64 1whqA20 VAL 66 HB 0.02 0.33 0.13 -0.04 2.12 2.55 1whqA20 VAL 66 HG13 0.01 -0.03 -0.08 -0.04 0.97 0.82 1whqA20 VAL 66 HG23 0.17 -0.03 -0.01 -0.04 0.95 1.05 1whqA20 ASN 67 H -0.00 0.57 -0.03 -0.55 8.53 8.53 1whqA20 ASN 67 HA -0.07 0.00 0.42 -0.75 4.76 4.36 1whqA20 ASN 67 HB2 -0.04 -0.05 0.11 -0.04 2.88 2.86 1whqA20 ASN 67 HB3 -0.01 0.09 0.22 -0.04 2.79 3.06 1whqA20 ASN 67 HD21 0.05 0.00 0.18 -0.04 7.03 7.22 1whqA20 ASN 67 HD22 0.08 -0.12 -0.02 -0.04 7.74 7.64 1whqA20 TYR 68 H -0.05 0.35 -0.34 -0.55 8.29 7.70 1whqA20 TYR 68 HA -0.29 0.02 0.44 -0.75 4.56 3.98 1whqA20 TYR 68 HB2 -0.40 -0.05 0.04 -0.04 3.06 2.60 1whqA20 TYR 68 HB3 -0.48 0.23 0.13 -0.04 2.98 2.82 1whqA20 TYR 68 HD2 -0.79 0.04 -0.02 -0.04 7.15 6.34 1whqA20 TYR 68 HE2 -0.23 0.02 0.01 -0.04 6.85 6.61 1whqA20 LEU 69 H -0.43 0.46 -0.23 -0.55 8.37 7.63 1whqA20 LEU 69 HA -0.72 0.05 0.40 -0.75 4.35 3.33 1whqA20 LEU 69 HB2 -0.39 0.23 0.18 -0.04 1.64 1.62 1whqA20 LEU 69 HB3 -0.44 -0.09 -0.14 -0.04 1.64 0.94 1whqA20 LEU 69 HG -0.95 0.11 -0.03 -0.04 1.64 0.73 1whqA20 LEU 69 HD13 -1.00 -0.01 -0.11 -0.04 0.93 -0.22 1whqA20 LEU 69 HD23 -0.88 -0.01 -0.07 -0.04 0.89 -0.11 1whqA20 VAL 70 H -0.22 0.50 -0.06 -0.55 8.24 7.91 1whqA20 VAL 70 HA -0.10 0.15 0.50 -0.75 4.13 3.92 1whqA20 VAL 70 HB -0.10 0.11 0.14 -0.04 2.12 2.23 1whqA20 VAL 70 HG13 -0.05 -0.03 0.01 -0.04 0.97 0.86 1whqA20 VAL 70 HG23 -0.07 -0.04 -0.04 -0.04 0.95 0.76 1whqA20 ARG 71 H -0.20 0.38 -0.28 -0.55 8.46 7.80 1whqA20 ARG 71 HA -0.10 0.02 0.42 -0.75 4.34 3.93 1whqA20 ARG 71 HB2 -0.23 0.14 0.20 -0.04 1.90 1.96 1whqA20 ARG 71 HB3 -0.13 -0.03 0.02 -0.04 1.80 1.62 1whqA20 ARG 71 HG2 -0.10 0.06 0.10 -0.04 1.67 1.69 1whqA20 ARG 71 HG3 -0.10 -0.05 0.03 -0.04 1.67 1.51 1whqA20 ARG 71 HD2 -0.06 -0.03 0.02 -0.04 3.22 3.11 1whqA20 ARG 71 HD3 -0.07 0.01 0.06 -0.04 3.22 3.18 1whqA20 ILE 72 H -0.39 0.44 -0.10 -0.55 8.25 7.66 1whqA20 ILE 72 HA -0.13 0.03 0.44 -0.75 4.18 3.77 1whqA20 ILE 72 HB -0.12 -0.02 0.12 -0.04 1.89 1.83 1whqA20 ILE 72 HG12 -0.65 0.23 0.29 -0.04 1.49 1.31 1whqA20 ILE 72 HG13 -0.25 -0.02 -0.12 -0.04 1.21 0.79 1whqA20 ILE 72 HG23 -0.47 0.01 0.06 -0.04 0.93 0.48 1whqA20 ILE 72 HD13 -0.57 -0.04 -0.03 -0.04 0.88 0.20 1whqA20 ASN 73 H -0.13 0.22 -1.07 -0.55 8.53 7.00 1whqA20 ASN 73 HA -0.04 0.07 0.32 -0.75 4.76 4.35 1whqA20 ASN 73 HB2 -0.01 0.12 0.31 -0.04 2.88 3.26 1whqA20 ASN 73 HB3 -0.01 -0.11 0.15 -0.04 2.79 2.79 1whqA20 ASN 73 HD21 -0.02 0.09 -0.12 -0.04 7.03 6.94 1whqA20 ASN 73 HD22 -0.03 -0.06 -0.06 -0.04 7.74 7.56 1whqA20 GLU 74 H -0.09 0.61 0.00 -0.55 8.60 8.58 1whqA20 GLU 74 HA 0.13 0.21 0.79 -0.75 4.29 4.67 1whqA20 GLU 74 HB2 -0.15 0.02 0.04 -0.04 2.09 1.96 1whqA20 GLU 74 HB3 0.27 -0.04 -0.02 -0.04 1.99 2.16 1whqA20 GLU 74 HG2 0.06 0.06 -0.22 -0.04 2.34 2.20 1whqA20 GLU 74 HG3 0.32 -0.05 -0.05 -0.04 2.34 2.52 1whqA20 VAL 75 H -0.03 0.16 -0.17 -0.55 8.24 7.66 1whqA20 VAL 75 HA 0.19 0.18 0.70 -0.75 4.13 4.45 1whqA20 VAL 75 HB -0.10 -0.07 -0.14 -0.04 2.12 1.77 1whqA20 VAL 75 HG13 0.20 0.02 -0.18 -0.04 0.97 0.97 1whqA20 VAL 75 HG23 -0.32 -0.00 -0.35 -0.04 0.95 0.24 1whqA20 LYS 76 H 0.14 0.20 0.07 -0.55 8.42 8.28 1whqA20 LYS 76 HA 0.03 0.18 0.76 -0.75 4.32 4.53 1whqA20 LYS 76 HB2 0.09 -0.01 0.13 -0.04 1.87 2.04 1whqA20 LYS 76 HB3 0.05 -0.03 0.06 -0.04 1.79 1.82 1whqA20 LYS 76 HG2 0.05 0.07 -0.14 -0.04 1.46 1.40 1whqA20 LYS 76 HG3 0.09 0.05 -0.02 -0.04 1.46 1.53 1whqA20 LYS 76 HD2 0.05 -0.01 -0.01 -0.04 1.69 1.68 1whqA20 LYS 76 HD3 0.03 -0.01 -0.01 -0.04 1.68 1.66 1whqA20 LYS 76 HE2 0.04 0.05 -0.06 -0.04 2.99 2.98 1whqA20 LYS 76 HE3 0.05 0.02 -0.03 -0.04 2.99 2.98 1whqA20 SER 77 H 0.00 0.25 0.19 -0.55 8.46 8.36 1whqA20 SER 77 HA -0.03 0.07 0.34 -0.75 4.49 4.13 1whqA20 SER 77 HB2 -0.03 0.08 0.03 -0.04 3.95 3.99 1whqA20 SER 77 HB3 -0.03 0.04 0.13 -0.04 3.93 4.03 1whqA20 GLU 78 H 0.02 -0.01 -0.42 -0.55 8.60 7.64 1whqA20 GLU 78 HA 0.00 0.08 0.30 -0.75 4.29 3.91 1whqA20 GLU 78 HB2 0.04 -0.06 -0.02 -0.04 2.09 2.01 1whqA20 GLU 78 HB3 0.03 0.05 -0.03 -0.04 1.99 2.00 1whqA20 GLU 78 HG2 0.01 0.04 0.02 -0.04 2.34 2.37 1whqA20 GLU 78 HG3 0.01 -0.07 0.02 -0.04 2.34 2.26 1whqA20 GLU 79 H 0.06 0.44 -0.41 -0.55 8.60 8.15 1whqA20 GLU 79 HA 0.10 0.09 0.61 -0.75 4.29 4.33 1whqA20 GLU 79 HB2 0.36 0.04 0.06 -0.04 2.09 2.52 1whqA20 GLU 79 HB3 0.50 -0.03 0.02 -0.04 1.99 2.43 1whqA20 GLU 79 HG2 0.13 -0.11 -0.06 -0.04 2.34 2.25 1whqA20 GLU 79 HG3 0.20 -0.06 0.04 -0.04 2.34 2.48 1whqA20 VAL 80 H -0.06 0.10 -0.08 -0.55 8.24 7.65 1whqA20 VAL 80 HA -0.93 -0.02 0.42 -0.75 4.13 2.84 1whqA20 VAL 80 HB -0.12 0.03 0.15 -0.04 2.12 2.14 1whqA20 VAL 80 HG13 -0.18 0.05 -0.09 -0.04 0.97 0.71 1whqA20 VAL 80 HG23 -0.08 -0.02 -0.10 -0.04 0.95 0.71 1whqA20 PRO 81 HA -0.11 0.10 0.41 -0.51 4.44 4.33 1whqA20 PRO 81 HB2 -0.08 0.04 0.01 -0.04 2.28 2.21 1whqA20 PRO 81 HB3 -0.11 0.04 0.14 -0.04 2.02 2.06 1whqA20 PRO 81 HG2 -0.15 -0.04 -0.03 -0.04 2.03 1.76 1whqA20 PRO 81 HG3 -0.16 0.07 0.10 -0.04 2.03 2.00 1whqA20 PRO 81 HD2 -0.55 -0.00 0.21 -0.04 3.68 3.29 1whqA20 PRO 81 HD3 -0.82 0.21 0.25 -0.04 3.65 3.25 1whqA20 ALA 82 H -0.05 0.11 0.17 -0.55 8.40 8.08 1whqA20 ALA 82 HA -0.05 0.23 0.87 -0.75 4.34 4.64 1whqA20 ALA 82 HB3 -0.03 0.02 0.07 -0.04 1.41 1.43 1whqA20 VAL 83 H -0.03 0.21 0.10 -0.55 8.24 7.97 1whqA20 VAL 83 HA -0.02 0.05 0.34 -0.75 4.13 3.75 1whqA20 VAL 83 HB -0.01 0.01 0.11 -0.04 2.12 2.18 1whqA20 VAL 83 HG13 -0.01 -0.00 -0.20 -0.04 0.97 0.72 1whqA20 VAL 83 HG23 -0.01 -0.01 0.07 -0.04 0.95 0.96 1whqA20 GLY 84 H -0.02 -0.03 -0.88 -0.55 8.43 6.96 1whqA20 GLY 84 HA2 -0.01 0.02 0.21 -0.51 4.01 3.71 1whqA20 GLY 84 HA3 -0.01 0.14 0.95 -0.51 4.01 4.58 1whqA20 ILE 85 H -0.01 0.14 0.09 -0.55 8.25 7.92 1whqA20 ILE 85 HA -0.01 0.07 0.52 -0.75 4.18 4.01 1whqA20 ILE 85 HB -0.00 0.01 0.08 -0.04 1.89 1.93 1whqA20 ILE 85 HG12 -0.00 0.03 0.00 -0.04 1.49 1.47 1whqA20 ILE 85 HG13 -0.00 -0.07 0.03 -0.04 1.21 1.13 1whqA20 ILE 85 HG23 -0.00 0.00 -0.14 -0.04 0.93 0.75 1whqA20 ILE 85 HD13 -0.00 0.01 0.01 -0.04 0.88 0.85 1whqA20 VAL 86 H -0.01 0.11 0.07 -0.55 8.24 7.87 1whqA20 VAL 86 HA -0.01 0.22 0.88 -0.75 4.13 4.47 1whqA20 VAL 86 HB -0.01 -0.05 0.19 -0.04 2.12 2.21 1whqA20 VAL 86 HG13 -0.01 0.01 -0.03 -0.04 0.97 0.90 1whqA20 VAL 86 HG23 -0.01 0.01 -0.16 -0.04 0.95 0.75 1whqA20 PRO 87 HA -0.00 0.03 0.41 -0.51 4.44 4.37 1whqA20 PRO 87 HB2 -0.00 0.18 0.02 -0.04 2.28 2.43 1whqA20 PRO 87 HB3 -0.00 -0.06 0.06 -0.04 2.02 1.98 1whqA20 PRO 87 HG2 -0.00 0.07 -0.03 -0.04 2.03 2.03 1whqA20 PRO 87 HG3 -0.00 -0.01 -0.01 -0.04 2.03 1.96 1whqA20 PRO 87 HD2 -0.01 0.14 0.15 -0.04 3.68 3.92 1whqA20 PRO 87 HD3 -0.00 0.03 -0.42 -0.04 3.65 3.22 1whqA20 PRO 88 HA -0.00 0.12 0.44 -0.51 4.44 4.49 1whqA20 PRO 88 HB2 -0.00 -0.12 0.09 -0.04 2.28 2.21 1whqA20 PRO 88 HB3 -0.00 0.04 0.15 -0.04 2.02 2.16 1whqA20 PRO 88 HG2 -0.00 0.06 0.07 -0.04 2.03 2.12 1whqA20 PRO 88 HG3 -0.00 0.03 0.10 -0.04 2.03 2.11 1whqA20 PRO 88 HD2 -0.00 0.09 0.22 -0.04 3.68 3.94 1whqA20 PRO 88 HD3 -0.00 0.13 0.20 -0.04 3.65 3.94 1whqA20 PRO 89 HA -0.00 0.10 0.34 -0.51 4.44 4.37 1whqA20 PRO 89 HB2 -0.00 0.02 0.02 -0.04 2.28 2.28 1whqA20 PRO 89 HB3 -0.00 0.01 0.09 -0.04 2.02 2.08 1whqA20 PRO 89 HG2 -0.00 0.02 0.01 -0.04 2.03 2.01 1whqA20 PRO 89 HG3 -0.00 0.03 0.06 -0.04 2.03 2.08 1whqA20 PRO 89 HD2 -0.00 0.06 0.22 -0.04 3.68 3.91 1whqA20 PRO 89 HD3 -0.00 0.17 0.18 -0.04 3.65 3.96 1whqA20 SER 90 H -0.00 -0.05 -0.60 -0.55 8.46 7.26 1whqA20 SER 90 HA -0.00 0.01 0.38 -0.75 4.49 4.13 1whqA20 SER 90 HB2 -0.00 -0.02 0.05 -0.04 3.95 3.94 1whqA20 SER 90 HB3 -0.00 0.01 -0.05 -0.04 3.93 3.85 1whqA20 GLY 91 H -0.00 0.19 0.23 -0.55 8.43 8.31 1whqA20 GLY 91 HA2 -0.00 -0.01 0.33 -0.51 4.01 3.81 1whqA20 GLY 91 HA3 -0.00 0.12 0.57 -0.51 4.01 4.19 1whqA20 PRO 92 HA -0.00 0.11 0.42 -0.51 4.44 4.45 1whqA20 PRO 92 HB2 -0.00 0.01 0.07 -0.04 2.28 2.32 1whqA20 PRO 92 HB3 -0.00 -0.00 0.12 -0.04 2.02 2.09 1whqA20 PRO 92 HG2 -0.00 0.02 -0.02 -0.04 2.03 1.99 1whqA20 PRO 92 HG3 -0.00 0.01 0.06 -0.04 2.03 2.06 1whqA20 PRO 92 HD2 -0.00 0.12 0.20 -0.04 3.68 3.96 1whqA20 PRO 92 HD3 -0.00 0.10 0.16 -0.04 3.65 3.86 1whqA20 SER 93 H -0.00 -0.06 -0.86 -0.55 8.46 7.00 1whqA20 SER 93 HA -0.00 -0.03 0.29 -0.75 4.49 4.00 1whqA20 SER 93 HB2 -0.00 -0.14 0.06 -0.04 3.95 3.82 1whqA20 SER 93 HB3 -0.00 -0.02 -0.01 -0.04 3.93 3.86 1whqA20 SER 94 H -0.00 0.02 0.11 -0.55 8.46 8.04 1whqA20 SER 94 HA -0.00 0.05 0.36 -0.75 4.49 4.14 1whqA20 SER 94 HB2 -0.00 -0.02 0.15 -0.04 3.95 4.04 1whqA20 SER 94 HB3 -0.00 -0.09 0.10 -0.04 3.93 3.90 1whqA20 GLY 95 H -0.00 -0.05 -0.24 -0.55 8.43 7.59 1whqA20 GLY 95 HA2 -0.00 0.07 0.22 -0.51 4.01 3.78 1whqA20 GLY 95 HA3 -0.00 -0.00 0.12 -0.51 4.01 3.62