============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. PHE 11 1.000 5.387 -12.074 30.226 -99.200 -91.000 TYR 25 0.840 -2.300 -14.381 19.723 -99.200 -91.000 HIS 39 0.900 -0.237 -10.402 11.014 -99.200 -91.000 TYR 46 0.840 -5.193 -2.003 15.163 -99.200 -91.000 HIS 65 0.900 -0.276 6.413 19.619 -99.200 -91.000 HIS 66 0.900 -5.308 12.496 22.217 -99.200 -91.000 TYR 68 0.840 -6.889 1.772 19.342 -99.200 -91.000 TYR 87 0.840 -0.331 14.724 30.704 -99.200 -91.000 TYR 93 0.840 3.161 16.050 21.984 -99.200 -91.000 TYR 96 0.840 -6.561 12.406 18.582 -99.200 -91.000 TYR 102 0.840 -0.600 10.508 14.044 -99.200 -91.000 PHE 112 1.000 13.438 7.132 30.359 -99.200 -91.000 PHE 121 1.000 6.410 -6.840 27.658 -99.200 -91.000 PHE 124 1.000 6.580 3.335 24.724 -99.200 -91.000 TYR 125 0.840 -0.255 1.934 30.621 -99.200 -91.000 TYR 127 0.840 -3.647 12.167 26.465 -99.200 -91.000 HIS 130 0.900 4.850 6.259 21.977 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1s4cA1 MET 1 HA 0.14 0.08 0.38 -0.75 4.52 4.37 1s4cA1 MET 1 HB2 0.18 0.05 0.06 -0.04 2.15 2.40 1s4cA1 MET 1 HB3 0.27 -0.02 0.07 -0.04 2.03 2.32 1s4cA1 MET 1 HG2 0.20 -0.04 -0.08 -0.04 2.63 2.67 1s4cA1 MET 1 HG3 0.11 -0.04 -0.51 -0.04 2.56 2.08 1s4cA1 MET 1 HE3 0.21 -0.00 -0.19 -0.04 2.10 2.07 1s4cA1 ILE 2 H -0.09 0.38 0.34 -0.55 8.25 8.33 1s4cA1 ILE 2 HA 0.04 0.23 1.02 -0.75 4.18 4.72 1s4cA1 ILE 2 HB 0.03 -0.13 0.14 -0.04 1.89 1.88 1s4cA1 ILE 2 HG12 0.12 0.05 -0.05 -0.04 1.49 1.57 1s4cA1 ILE 2 HG13 0.18 0.04 -0.32 -0.04 1.21 1.07 1s4cA1 ILE 2 HG23 0.04 -0.00 -0.24 -0.04 0.93 0.69 1s4cA1 ILE 2 HD13 0.17 -0.02 -0.05 -0.04 0.88 0.94 1s4cA1 ILE 3 H -0.06 0.25 0.19 -0.55 8.25 8.08 1s4cA1 ILE 3 HA -0.25 0.25 1.13 -0.75 4.18 4.55 1s4cA1 ILE 3 HB -0.06 -0.03 0.10 -0.04 1.89 1.86 1s4cA1 ILE 3 HG12 -0.02 -0.15 -0.69 -0.04 1.49 0.59 1s4cA1 ILE 3 HG13 0.06 0.02 -0.10 -0.04 1.21 1.15 1s4cA1 ILE 3 HG23 -0.08 -0.00 -0.04 -0.04 0.93 0.76 1s4cA1 ILE 3 HD13 0.04 0.00 -0.12 -0.04 0.88 0.76 1s4cA1 SER 4 H -0.59 0.64 0.42 -0.55 8.46 8.38 1s4cA1 SER 4 HA -0.25 0.11 0.82 -0.75 4.49 4.43 1s4cA1 SER 4 HB2 -0.31 0.09 -0.44 -0.04 3.95 3.26 1s4cA1 SER 4 HB3 -1.41 0.00 -0.14 -0.04 3.93 2.34 1s4cA1 SER 5 H -0.16 0.24 0.21 -0.55 8.46 8.20 1s4cA1 SER 5 HA -0.13 0.24 1.01 -0.75 4.49 4.85 1s4cA1 SER 5 HB2 -0.08 0.09 -0.08 -0.04 3.95 3.85 1s4cA1 SER 5 HB3 -0.03 -0.07 0.11 -0.04 3.93 3.89 1s4cA1 LEU 6 H 0.06 0.78 0.30 -0.55 8.37 8.96 1s4cA1 LEU 6 HA -0.81 0.04 0.43 -0.75 4.35 3.26 1s4cA1 LEU 6 HB2 -0.09 0.01 0.14 -0.04 1.64 1.66 1s4cA1 LEU 6 HB3 -0.21 0.02 0.01 -0.04 1.64 1.43 1s4cA1 LEU 6 HG 0.01 0.02 -0.00 -0.04 1.64 1.62 1s4cA1 LEU 6 HD13 -0.11 -0.00 -0.06 -0.04 0.93 0.72 1s4cA1 LEU 6 HD23 -0.54 0.01 -0.01 -0.04 0.89 0.30 1s4cA1 THR 7 H -0.04 0.03 -0.34 -0.55 8.28 7.39 1s4cA1 THR 7 HA 0.01 0.16 0.46 -0.75 4.39 4.27 1s4cA1 THR 7 HB -0.01 -0.02 0.02 -0.04 4.32 4.27 1s4cA1 THR 7 HG23 0.01 -0.01 -0.06 -0.04 1.22 1.13 1s4cA1 ASN 8 H 0.06 0.27 -0.32 -0.55 8.53 8.00 1s4cA1 ASN 8 HA 0.08 0.11 0.53 -0.75 4.76 4.72 1s4cA1 ASN 8 HB2 0.21 0.07 0.14 -0.04 2.88 3.27 1s4cA1 ASN 8 HB3 0.11 -0.07 0.00 -0.04 2.79 2.79 1s4cA1 ASN 8 HD21 -0.00 0.03 0.01 -0.04 7.03 7.03 1s4cA1 ASN 8 HD22 0.04 0.02 0.02 -0.04 7.74 7.78 1s4cA1 PRO 9 HA 0.13 0.18 0.24 -0.51 4.44 4.48 1s4cA1 PRO 9 HB2 0.03 -0.01 0.04 -0.04 2.28 2.30 1s4cA1 PRO 9 HB3 0.05 0.05 0.11 -0.04 2.02 2.19 1s4cA1 PRO 9 HG2 0.04 0.01 0.10 -0.04 2.03 2.13 1s4cA1 PRO 9 HG3 0.05 0.17 0.14 -0.04 2.03 2.34 1s4cA1 PRO 9 HD2 0.05 0.05 0.16 -0.04 3.68 3.90 1s4cA1 PRO 9 HD3 0.06 0.13 0.29 -0.04 3.65 4.09 1s4cA1 ASN 10 H 0.09 0.09 -0.40 -0.55 8.53 7.76 1s4cA1 ASN 10 HA -0.05 0.20 0.88 -0.75 4.76 5.04 1s4cA1 ASN 10 HB2 0.03 0.02 -0.02 -0.04 2.88 2.88 1s4cA1 ASN 10 HB3 0.00 -0.02 0.18 -0.04 2.79 2.91 1s4cA1 ASN 10 HD21 0.01 0.01 -0.02 -0.04 7.03 6.99 1s4cA1 ASN 10 HD22 0.01 0.01 -0.00 -0.04 7.74 7.72 1s4cA1 PHE 11 H 0.24 0.53 -0.26 -0.55 8.34 8.30 1s4cA1 PHE 11 HA 0.05 0.07 0.43 -0.75 4.62 4.42 1s4cA1 PHE 11 HB2 0.20 -0.10 0.08 -0.04 3.15 3.30 1s4cA1 PHE 11 HB3 0.10 0.13 0.18 -0.04 3.06 3.43 1s4cA1 PHE 11 HD2 0.17 0.26 -0.11 -0.04 7.28 7.56 1s4cA1 PHE 11 HE2 -0.02 -0.00 -0.09 -0.04 7.38 7.23 1s4cA1 PHE 11 HZ -0.02 -0.02 -0.19 -0.04 7.32 7.05 1s4cA1 LYS 12 H -0.54 0.05 -0.56 -0.55 8.42 6.82 1s4cA1 LYS 12 HA -0.19 0.17 0.60 -0.75 4.32 4.13 1s4cA1 LYS 12 HB2 -0.33 0.01 -0.05 -0.04 1.87 1.46 1s4cA1 LYS 12 HB3 -0.19 -0.03 0.03 -0.04 1.79 1.55 1s4cA1 LYS 12 HG2 -0.60 0.01 -0.10 -0.04 1.46 0.73 1s4cA1 LYS 12 HG3 -1.32 0.03 -0.10 -0.04 1.46 0.03 1s4cA1 LYS 12 HD2 -0.14 -0.05 -0.05 -0.04 1.69 1.41 1s4cA1 LYS 12 HD3 -0.11 0.07 -0.05 -0.04 1.68 1.55 1s4cA1 LYS 12 HE2 -0.20 -0.01 -0.04 -0.04 2.99 2.69 1s4cA1 LYS 12 HE3 -0.09 -0.02 -0.05 -0.04 2.99 2.79 1s4cA1 VAL 13 H -0.07 0.32 -0.26 -0.55 8.24 7.67 1s4cA1 VAL 13 HA -0.03 -0.01 0.51 -0.75 4.13 3.84 1s4cA1 VAL 13 HB 0.00 0.10 0.12 -0.04 2.12 2.30 1s4cA1 VAL 13 HG13 0.00 -0.01 -0.12 -0.04 0.97 0.80 1s4cA1 VAL 13 HG23 -0.03 -0.01 0.08 -0.04 0.95 0.95 1s4cA1 GLY 14 H 0.00 0.11 0.15 -0.55 8.43 8.15 1s4cA1 GLY 14 HA2 0.02 -0.05 0.32 -0.51 4.01 3.79 1s4cA1 GLY 14 HA3 0.04 0.16 0.47 -0.51 4.01 4.17 1s4cA1 LEU 15 H 0.03 0.33 -0.70 -0.55 8.37 7.49 1s4cA1 LEU 15 HA 0.11 0.10 0.27 -0.75 4.35 4.07 1s4cA1 LEU 15 HB2 0.04 0.12 0.04 -0.04 1.64 1.80 1s4cA1 LEU 15 HB3 0.07 -0.08 -0.13 -0.04 1.64 1.46 1s4cA1 LEU 15 HG 0.22 0.22 -0.05 -0.04 1.64 1.99 1s4cA1 LEU 15 HD13 0.26 -0.06 -0.21 -0.04 0.93 0.88 1s4cA1 LEU 15 HD23 0.21 -0.02 -0.09 -0.04 0.89 0.96 1s4cA1 PRO 16 HA 0.04 0.09 0.60 -0.51 4.44 4.66 1s4cA1 PRO 16 HB2 0.09 -0.19 0.04 -0.04 2.28 2.18 1s4cA1 PRO 16 HB3 0.07 0.04 0.14 -0.04 2.02 2.23 1s4cA1 PRO 16 HG2 0.23 0.04 0.07 -0.04 2.03 2.33 1s4cA1 PRO 16 HG3 0.12 0.11 0.10 -0.04 2.03 2.33 1s4cA1 PRO 16 HD2 0.14 0.04 0.18 -0.04 3.68 4.00 1s4cA1 PRO 16 HD3 0.13 0.32 0.20 -0.04 3.65 4.26 1s4cA1 LYS 17 H 0.02 0.19 0.17 -0.55 8.42 8.25 1s4cA1 LYS 17 HA 0.01 0.11 0.35 -0.75 4.32 4.03 1s4cA1 LYS 17 HB2 0.01 0.04 0.01 -0.04 1.87 1.89 1s4cA1 LYS 17 HB3 0.01 0.03 0.08 -0.04 1.79 1.87 1s4cA1 LYS 17 HG2 0.01 0.05 0.17 -0.04 1.46 1.65 1s4cA1 LYS 17 HG3 0.01 -0.01 0.14 -0.04 1.46 1.57 1s4cA1 LYS 17 HD2 0.01 0.01 0.04 -0.04 1.69 1.70 1s4cA1 LYS 17 HD3 0.00 0.01 0.04 -0.04 1.68 1.69 1s4cA1 LYS 17 HE2 0.01 0.02 0.05 -0.04 2.99 3.02 1s4cA1 LYS 17 HE3 0.01 0.01 0.04 -0.04 2.99 3.00 1s4cA1 VAL 18 H 0.03 0.13 -0.27 -0.55 8.24 7.57 1s4cA1 VAL 18 HA 0.01 0.07 0.19 -0.75 4.13 3.64 1s4cA1 VAL 18 HB 0.02 0.11 0.04 -0.04 2.12 2.25 1s4cA1 VAL 18 HG13 0.04 -0.01 -0.24 -0.04 0.97 0.72 1s4cA1 VAL 18 HG23 0.01 -0.00 -0.05 -0.04 0.95 0.86 1s4cA1 ILE 19 H 0.04 0.17 -0.35 -0.55 8.25 7.55 1s4cA1 ILE 19 HA -0.02 0.05 0.40 -0.75 4.18 3.86 1s4cA1 ILE 19 HB 0.06 0.11 0.02 -0.04 1.89 2.04 1s4cA1 ILE 19 HG12 0.01 -0.01 -0.15 -0.04 1.49 1.29 1s4cA1 ILE 19 HG13 0.07 -0.08 -0.05 -0.04 1.21 1.11 1s4cA1 ILE 19 HG23 -0.05 0.00 -0.13 -0.04 0.93 0.71 1s4cA1 ILE 19 HD13 0.02 0.02 -0.07 -0.04 0.88 0.81 1s4cA1 ALA 20 H 0.03 0.51 -0.20 -0.55 8.40 8.20 1s4cA1 ALA 20 HA 0.10 0.01 0.43 -0.75 4.34 4.12 1s4cA1 ALA 20 HB3 -0.00 0.03 0.01 -0.04 1.41 1.41 1s4cA1 GLU 21 H 0.02 0.61 -0.23 -0.55 8.60 8.46 1s4cA1 GLU 21 HA 0.04 0.02 0.36 -0.75 4.29 3.95 1s4cA1 GLU 21 HB2 0.01 0.08 0.03 -0.04 2.09 2.17 1s4cA1 GLU 21 HB3 0.01 -0.04 -0.01 -0.04 1.99 1.91 1s4cA1 GLU 21 HG2 0.01 -0.05 -0.01 -0.04 2.34 2.25 1s4cA1 GLU 21 HG3 0.01 0.37 0.05 -0.04 2.34 2.73 1s4cA1 VAL 22 H 0.01 0.48 -0.13 -0.55 8.24 8.05 1s4cA1 VAL 22 HA 0.07 0.09 0.64 -0.75 4.13 4.18 1s4cA1 VAL 22 HB 0.02 -0.03 0.01 -0.04 2.12 2.08 1s4cA1 VAL 22 HG13 -0.02 0.07 -0.01 -0.04 0.97 0.97 1s4cA1 VAL 22 HG23 -0.07 0.01 -0.19 -0.04 0.95 0.65 1s4cA1 CYS 23 H -0.04 0.58 -0.11 -0.55 8.50 8.38 1s4cA1 CYS 23 HA -0.18 -0.00 0.46 -0.75 4.58 4.10 1s4cA1 CYS 23 HB2 0.18 0.11 0.05 -0.04 2.97 3.27 1s4cA1 CYS 23 HB3 -0.27 -0.02 -0.07 -0.04 2.97 2.57 1s4cA1 ASP 24 H 0.10 0.61 -0.19 -0.55 8.40 8.36 1s4cA1 ASP 24 HA 0.13 0.03 0.38 -0.75 4.63 4.42 1s4cA1 ASP 24 HB2 0.08 0.06 0.11 -0.04 2.71 2.92 1s4cA1 ASP 24 HB3 0.07 -0.05 -0.07 -0.04 2.70 2.61 1s4cA1 TYR 25 H 0.15 0.40 -0.37 -0.55 8.29 7.92 1s4cA1 TYR 25 HA -0.01 0.03 0.56 -0.75 4.56 4.38 1s4cA1 TYR 25 HB2 -0.01 -0.02 0.10 -0.04 3.06 3.09 1s4cA1 TYR 25 HB3 -0.03 0.14 0.21 -0.04 2.98 3.26 1s4cA1 TYR 25 HD2 -0.02 0.01 -0.05 -0.04 7.15 7.05 1s4cA1 TYR 25 HE2 -0.01 -0.02 -0.07 -0.04 6.85 6.71 1s4cA1 LEU 26 H -0.03 0.58 -0.05 -0.55 8.37 8.32 1s4cA1 LEU 26 HA -0.33 0.01 0.39 -0.75 4.35 3.66 1s4cA1 LEU 26 HB2 -0.15 0.06 0.03 -0.04 1.64 1.55 1s4cA1 LEU 26 HB3 -0.14 -0.06 -0.01 -0.04 1.64 1.39 1s4cA1 LEU 26 HG -0.04 0.31 -0.05 -0.04 1.64 1.82 1s4cA1 LEU 26 HD13 -0.13 -0.03 -0.14 -0.04 0.93 0.59 1s4cA1 LEU 26 HD23 -0.04 -0.02 -0.12 -0.04 0.89 0.66 1s4cA1 ASN 27 H -0.08 0.44 -0.40 -0.55 8.53 7.94 1s4cA1 ASN 27 HA -0.08 0.03 0.53 -0.75 4.76 4.48 1s4cA1 ASN 27 HB2 0.00 0.13 0.11 -0.04 2.88 3.08 1s4cA1 ASN 27 HB3 -0.01 -0.05 0.04 -0.04 2.79 2.73 1s4cA1 ASN 27 HD21 -0.07 0.13 0.05 -0.04 7.03 7.10 1s4cA1 ASN 27 HD22 0.13 -0.05 -0.01 -0.04 7.74 7.77 1s4cA1 THR 28 H -0.16 0.37 -0.55 -0.55 8.28 7.39 1s4cA1 THR 28 HA -0.06 0.04 0.62 -0.75 4.39 4.23 1s4cA1 THR 28 HB -0.24 0.30 0.10 -0.04 4.32 4.44 1s4cA1 THR 28 HG23 -0.04 -0.05 0.00 -0.04 1.22 1.09 1s4cA1 LEU 29 H -0.17 0.46 -0.29 -0.55 8.37 7.82 1s4cA1 LEU 29 HA -0.13 0.14 0.55 -0.75 4.35 4.15 1s4cA1 LEU 29 HB2 -0.24 0.18 0.06 -0.04 1.64 1.60 1s4cA1 LEU 29 HB3 -0.15 -0.07 -0.25 -0.04 1.64 1.14 1s4cA1 LEU 29 HG -0.15 -0.05 -0.07 -0.04 1.64 1.33 1s4cA1 LEU 29 HD13 -0.36 0.05 -0.20 -0.04 0.93 0.38 1s4cA1 LEU 29 HD23 -0.35 0.00 -0.11 -0.04 0.89 0.39 1s4cA1 ASP 30 H -0.06 0.16 0.06 -0.55 8.40 8.01 1s4cA1 ASP 30 HA -0.05 0.16 0.77 -0.75 4.63 4.77 1s4cA1 ASP 30 HB2 -0.03 0.08 0.09 -0.04 2.71 2.81 1s4cA1 ASP 30 HB3 -0.03 0.00 0.17 -0.04 2.70 2.80 1s4cA1 LEU 31 H -0.06 0.34 0.01 -0.55 8.37 8.12 1s4cA1 LEU 31 HA -0.08 0.08 0.12 -0.75 4.35 3.72 1s4cA1 LEU 31 HB2 -0.06 0.04 0.11 -0.04 1.64 1.69 1s4cA1 LEU 31 HB3 -0.05 0.01 -0.04 -0.04 1.64 1.52 1s4cA1 LEU 31 HG -0.07 -0.03 -0.07 -0.04 1.64 1.43 1s4cA1 LEU 31 HD13 -0.12 0.01 -0.08 -0.04 0.93 0.69 1s4cA1 LEU 31 HD23 -0.08 0.02 -0.04 -0.04 0.89 0.75 1s4cA1 ASN 32 H -0.03 0.05 -0.22 -0.55 8.53 7.78 1s4cA1 ASN 32 HA -0.02 0.08 0.22 -0.75 4.76 4.29 1s4cA1 ASN 32 HB2 -0.02 -0.05 -0.00 -0.04 2.88 2.76 1s4cA1 ASN 32 HB3 -0.01 0.03 -0.06 -0.04 2.79 2.70 1s4cA1 ASN 32 HD21 -0.01 0.02 0.01 -0.04 7.03 7.00 1s4cA1 ASN 32 HD22 -0.01 -0.00 -0.01 -0.04 7.74 7.67 1s4cA1 ALA 33 H -0.02 0.19 -0.44 -0.55 8.40 7.57 1s4cA1 ALA 33 HA -0.00 0.14 0.46 -0.75 4.34 4.18 1s4cA1 ALA 33 HB3 -0.01 -0.02 -0.01 -0.04 1.41 1.33 1s4cA1 LEU 34 H -0.03 0.21 -0.29 -0.55 8.37 7.72 1s4cA1 LEU 34 HA -0.00 -0.08 0.43 -0.75 4.35 3.94 1s4cA1 LEU 34 HB2 -0.06 0.29 0.05 -0.04 1.64 1.88 1s4cA1 LEU 34 HB3 -0.11 0.03 -0.16 -0.04 1.64 1.36 1s4cA1 LEU 34 HG -0.11 0.01 -0.10 -0.04 1.64 1.40 1s4cA1 LEU 34 HD13 -0.19 -0.00 -0.10 -0.04 0.93 0.59 1s4cA1 LEU 34 HD23 -0.24 -0.01 -0.04 -0.04 0.89 0.56 1s4cA1 GLU 35 H 0.18 0.02 0.14 -0.55 8.60 8.39 1s4cA1 GLU 35 HA 0.06 0.06 0.47 -0.75 4.29 4.13 1s4cA1 GLU 35 HB2 0.13 -0.07 0.13 -0.04 2.09 2.24 1s4cA1 GLU 35 HB3 0.06 0.17 -0.05 -0.04 1.99 2.13 1s4cA1 GLU 35 HG2 0.03 -0.02 0.06 -0.04 2.34 2.36 1s4cA1 GLU 35 HG3 0.04 0.06 0.05 -0.04 2.34 2.44 1s4cA1 ASN 36 H 0.05 0.05 0.14 -0.55 8.53 8.22 1s4cA1 ASN 36 HA 0.08 0.14 0.50 -0.75 4.76 4.72 1s4cA1 ASN 36 HB2 0.02 -0.05 0.11 -0.04 2.88 2.92 1s4cA1 ASN 36 HB3 0.03 -0.01 0.09 -0.04 2.79 2.85 1s4cA1 ASN 36 HD21 0.01 0.03 0.04 -0.04 7.03 7.07 1s4cA1 ASN 36 HD22 0.01 -0.02 0.05 -0.04 7.74 7.75 1s4cA1 GLY 37 H 0.07 0.50 0.37 -0.55 8.43 8.82 1s4cA1 GLY 37 HA2 0.02 -0.05 0.40 -0.51 4.01 3.86 1s4cA1 GLY 37 HA3 -0.02 0.21 0.94 -0.51 4.01 4.63 1s4cA1 ARG 38 H -0.03 0.09 0.21 -0.55 8.46 8.18 1s4cA1 ARG 38 HA 0.13 0.23 0.91 -0.75 4.34 4.86 1s4cA1 ARG 38 HB2 -0.01 -0.03 0.11 -0.04 1.90 1.93 1s4cA1 ARG 38 HB3 -0.05 -0.03 0.15 -0.04 1.80 1.83 1s4cA1 ARG 38 HG2 -0.04 -0.05 -0.23 -0.04 1.67 1.31 1s4cA1 ARG 38 HG3 0.09 0.09 0.01 -0.04 1.67 1.82 1s4cA1 ARG 38 HD2 -0.26 0.01 -0.05 -0.04 3.22 2.88 1s4cA1 ARG 38 HD3 -0.16 -0.03 -0.03 -0.04 3.22 2.97 1s4cA1 HIS 39 H 0.24 0.76 0.42 -0.55 8.41 9.29 1s4cA1 HIS 39 HA 0.04 0.11 0.86 -0.75 4.63 4.89 1s4cA1 HIS 39 HB2 0.07 -0.05 0.05 -0.04 3.26 3.29 1s4cA1 HIS 39 HB3 0.07 0.05 -0.04 -0.04 3.20 3.24 1s4cA1 HIS 39 HD2 0.03 0.10 -0.38 -0.04 6.97 6.68 1s4cA1 HIS 39 HE1 0.02 -0.17 0.00 -0.04 7.75 7.55 1s4cA1 ASP 40 H 0.08 0.14 0.15 -0.55 8.40 8.22 1s4cA1 ASP 40 HA 0.15 0.09 0.81 -0.75 4.63 4.92 1s4cA1 ASP 40 HB2 0.03 -0.04 0.11 -0.04 2.71 2.77 1s4cA1 ASP 40 HB3 0.04 0.04 -0.06 -0.04 2.70 2.69 1s4cA1 ILE 41 H 0.07 0.44 0.47 -0.55 8.25 8.68 1s4cA1 ILE 41 HA -0.06 0.16 0.89 -0.75 4.18 4.42 1s4cA1 ILE 41 HB -0.03 0.09 0.07 -0.04 1.89 1.99 1s4cA1 ILE 41 HG12 0.08 0.03 -0.18 -0.04 1.49 1.38 1s4cA1 ILE 41 HG13 0.08 0.00 -0.37 -0.04 1.21 0.88 1s4cA1 ILE 41 HG23 -0.33 -0.02 -0.10 -0.04 0.93 0.43 1s4cA1 ILE 41 HD13 0.04 -0.01 -0.21 -0.04 0.88 0.66 1s4cA1 ASN 42 H 0.03 0.43 0.39 -0.55 8.53 8.82 1s4cA1 ASN 42 HA -0.03 0.23 0.86 -0.75 4.76 5.08 1s4cA1 ASN 42 HB2 0.02 -0.56 0.13 -0.04 2.88 2.44 1s4cA1 ASN 42 HB3 0.01 -0.33 0.14 -0.04 2.79 2.58 1s4cA1 ASN 42 HD21 -0.03 0.08 0.00 -0.04 7.03 7.05 1s4cA1 ASN 42 HD22 -0.01 -0.07 0.08 -0.04 7.74 7.70 1s4cA1 ASP 43 H 0.01 0.17 0.16 -0.55 8.40 8.19 1s4cA1 ASP 43 HA 0.03 0.12 0.57 -0.75 4.63 4.59 1s4cA1 ASP 43 HB2 0.01 -0.04 0.18 -0.04 2.71 2.82 1s4cA1 ASP 43 HB3 0.02 0.05 -0.09 -0.04 2.70 2.64 1s4cA1 GLN 44 H 0.03 -0.02 -0.09 -0.55 8.47 7.85 1s4cA1 GLN 44 HA 0.09 0.19 0.63 -0.75 4.36 4.52 1s4cA1 GLN 44 HB2 0.03 0.00 0.05 -0.04 2.15 2.19 1s4cA1 GLN 44 HB3 0.04 0.03 0.07 -0.04 2.02 2.12 1s4cA1 GLN 44 HG2 0.02 -0.12 0.01 -0.04 2.40 2.27 1s4cA1 GLN 44 HG3 0.01 0.04 0.01 -0.04 2.39 2.41 1s4cA1 GLN 44 HE21 0.02 0.02 -0.07 -0.04 6.97 6.91 1s4cA1 GLN 44 HE22 0.03 -0.08 -0.35 -0.04 7.69 7.25 1s4cA1 ILE 45 H 0.06 -0.05 -0.03 -0.55 8.25 7.68 1s4cA1 ILE 45 HA 0.09 0.41 1.04 -0.75 4.18 4.97 1s4cA1 ILE 45 HB 0.00 -0.13 0.08 -0.04 1.89 1.80 1s4cA1 ILE 45 HG12 0.02 0.09 -0.04 -0.04 1.49 1.52 1s4cA1 ILE 45 HG13 0.03 -0.23 -0.20 -0.04 1.21 0.77 1s4cA1 ILE 45 HG23 -0.03 0.06 -0.19 -0.04 0.93 0.73 1s4cA1 ILE 45 HD13 -0.01 -0.00 -0.05 -0.04 0.88 0.77 1s4cA1 TYR 46 H -0.20 0.40 0.36 -0.55 8.29 8.30 1s4cA1 TYR 46 HA 0.03 0.14 1.10 -0.75 4.56 5.08 1s4cA1 TYR 46 HB2 0.02 0.05 0.04 -0.04 3.06 3.12 1s4cA1 TYR 46 HB3 0.02 -0.02 -0.13 -0.04 2.98 2.81 1s4cA1 TYR 46 HD2 0.01 0.04 -0.19 -0.04 7.15 6.97 1s4cA1 TYR 46 HE2 -0.16 0.00 -0.07 -0.04 6.85 6.57 1s4cA1 MET 47 H 0.23 0.68 0.43 -0.55 8.47 9.26 1s4cA1 MET 47 HA -0.09 0.19 1.03 -0.75 4.52 4.90 1s4cA1 MET 47 HB2 -0.01 0.05 -0.15 -0.04 2.15 2.00 1s4cA1 MET 47 HB3 -0.01 -0.05 -0.22 -0.04 2.03 1.71 1s4cA1 MET 47 HG2 0.11 0.08 -0.00 -0.04 2.63 2.77 1s4cA1 MET 47 HG3 0.06 -0.00 -0.24 -0.04 2.56 2.34 1s4cA1 MET 47 HE3 -0.12 0.01 -0.14 -0.04 2.10 1.81 1s4cA1 ASN 48 H 0.03 0.54 0.37 -0.55 8.53 8.92 1s4cA1 ASN 48 HA 0.14 0.23 0.99 -0.75 4.76 5.36 1s4cA1 ASN 48 HB2 0.04 -0.04 0.17 -0.04 2.88 3.01 1s4cA1 ASN 48 HB3 0.06 0.02 -0.04 -0.04 2.79 2.79 1s4cA1 ASN 48 HD21 0.19 0.00 -0.06 -0.04 7.03 7.12 1s4cA1 ASN 48 HD22 0.04 0.02 -0.00 -0.04 7.74 7.76 1s4cA1 VAL 49 H 0.12 0.75 0.35 -0.55 8.24 8.92 1s4cA1 VAL 49 HA 0.02 0.22 1.33 -0.75 4.13 4.94 1s4cA1 VAL 49 HB -0.03 -0.02 0.05 -0.04 2.12 2.09 1s4cA1 VAL 49 HG13 -0.03 0.02 -0.16 -0.04 0.97 0.77 1s4cA1 VAL 49 HG23 0.02 -0.02 -0.27 -0.04 0.95 0.64 1s4cA1 MET 50 H 0.01 0.75 0.44 -0.55 8.47 9.12 1s4cA1 MET 50 HA 0.02 0.05 0.86 -0.75 4.52 4.69 1s4cA1 MET 50 HB2 0.01 0.03 -0.14 -0.04 2.15 2.00 1s4cA1 MET 50 HB3 0.01 -0.03 0.04 -0.04 2.03 2.01 1s4cA1 MET 50 HG2 0.02 -0.00 -0.28 -0.04 2.63 2.33 1s4cA1 MET 50 HG3 0.03 -0.23 -1.33 -0.04 2.56 0.99 1s4cA1 MET 50 HE3 0.02 0.03 -0.13 -0.04 2.10 1.98 1s4cA1 GLU 51 H 0.01 0.10 0.12 -0.55 8.60 8.28 1s4cA1 GLU 51 HA 0.00 0.48 1.11 -0.75 4.29 5.13 1s4cA1 GLU 51 HB2 0.00 -0.09 0.24 -0.04 2.09 2.20 1s4cA1 GLU 51 HB3 0.00 0.06 0.17 -0.04 1.99 2.18 1s4cA1 GLU 51 HG2 0.00 0.05 0.02 -0.04 2.34 2.38 1s4cA1 GLU 51 HG3 0.01 -0.13 -0.17 -0.04 2.34 2.01 1s4cA1 PRO 52 HA -0.00 0.06 0.49 -0.51 4.44 4.48 1s4cA1 PRO 52 HB2 -0.00 0.14 -0.06 -0.04 2.28 2.33 1s4cA1 PRO 52 HB3 -0.00 -0.02 0.01 -0.04 2.02 1.97 1s4cA1 PRO 52 HG2 0.00 0.02 -0.19 -0.04 2.03 1.82 1s4cA1 PRO 52 HG3 0.01 0.01 -0.14 -0.04 2.03 1.87 1s4cA1 PRO 52 HD2 0.01 0.27 -0.16 -0.04 3.68 3.76 1s4cA1 PRO 52 HD3 0.01 -0.04 -0.34 -0.04 3.65 3.23 1s4cA1 GLU 53 H -0.00 0.13 0.12 -0.55 8.60 8.30 1s4cA1 GLU 53 HA -0.00 0.13 0.81 -0.75 4.29 4.48 1s4cA1 GLU 53 HB2 -0.00 -0.12 0.06 -0.04 2.09 1.99 1s4cA1 GLU 53 HB3 -0.00 0.18 -0.10 -0.04 1.99 2.03 1s4cA1 GLU 53 HG2 -0.00 0.11 -0.09 -0.04 2.34 2.32 1s4cA1 GLU 53 HG3 -0.00 -0.03 -0.10 -0.04 2.34 2.16 1s4cA1 THR 54 H -0.00 0.60 0.11 -0.55 8.28 8.44 1s4cA1 THR 54 HA -0.00 0.21 0.45 -0.75 4.39 4.29 1s4cA1 THR 54 HB -0.00 -0.13 -0.71 -0.04 4.32 3.44 1s4cA1 THR 54 HG23 0.00 -0.05 -0.08 -0.04 1.22 1.05 1s4cA1 ALA 55 H -0.01 0.73 0.40 -0.55 8.40 8.97 1s4cA1 ALA 55 HA -0.01 0.10 0.80 -0.75 4.34 4.48 1s4cA1 ALA 55 HB3 -0.01 0.01 0.01 -0.04 1.41 1.37 1s4cA1 GLU 56 H -0.01 0.13 0.13 -0.55 8.60 8.30 1s4cA1 GLU 56 HA -0.01 0.00 0.48 -0.75 4.29 4.01 1s4cA1 GLU 56 HB2 -0.01 -0.02 0.09 -0.04 2.09 2.10 1s4cA1 GLU 56 HB3 -0.01 0.05 0.13 -0.04 1.99 2.13 1s4cA1 GLU 56 HG2 -0.01 0.00 0.13 -0.04 2.34 2.42 1s4cA1 GLU 56 HG3 -0.01 -0.08 -0.06 -0.04 2.34 2.14 1s4cA1 PRO 57 HA -0.03 0.17 0.43 -0.51 4.44 4.50 1s4cA1 PRO 57 HB2 -0.02 -0.03 0.12 -0.04 2.28 2.31 1s4cA1 PRO 57 HB3 -0.02 0.07 0.09 -0.04 2.02 2.11 1s4cA1 PRO 57 HG2 -0.01 0.03 0.09 -0.04 2.03 2.11 1s4cA1 PRO 57 HG3 -0.01 0.05 0.12 -0.04 2.03 2.14 1s4cA1 PRO 57 HD2 -0.01 0.08 0.24 -0.04 3.68 3.95 1s4cA1 PRO 57 HD3 -0.01 -0.00 0.31 -0.04 3.65 3.90 1s4cA1 SER 58 H -0.02 0.05 -0.13 -0.55 8.46 7.81 1s4cA1 SER 58 HA -0.03 0.19 0.37 -0.75 4.49 4.27 1s4cA1 SER 58 HB2 -0.02 0.02 0.07 -0.04 3.95 3.98 1s4cA1 SER 58 HB3 -0.02 0.01 0.10 -0.04 3.93 3.98 1s4cA1 SER 59 H -0.02 0.44 -0.58 -0.55 8.46 7.76 1s4cA1 SER 59 HA -0.02 0.07 0.61 -0.75 4.49 4.39 1s4cA1 SER 59 HB2 -0.02 -0.07 0.10 -0.04 3.95 3.93 1s4cA1 SER 59 HB3 -0.02 -0.12 0.05 -0.04 3.93 3.80 1s4cA1 LYS 60 H -0.03 0.48 -0.10 -0.55 8.42 8.21 1s4cA1 LYS 60 HA -0.04 0.09 0.85 -0.75 4.32 4.47 1s4cA1 LYS 60 HB2 -0.05 -0.02 0.05 -0.04 1.87 1.81 1s4cA1 LYS 60 HB3 -0.03 -0.04 -0.23 -0.04 1.79 1.45 1s4cA1 LYS 60 HG2 -0.04 0.06 -0.03 -0.04 1.46 1.42 1s4cA1 LYS 60 HG3 -0.05 0.03 -0.20 -0.04 1.46 1.20 1s4cA1 LYS 60 HD2 -0.03 -0.09 -0.16 -0.04 1.69 1.37 1s4cA1 LYS 60 HD3 -0.03 0.03 -0.20 -0.04 1.68 1.44 1s4cA1 LYS 60 HE2 -0.04 -0.09 -0.06 -0.04 2.99 2.75 1s4cA1 LYS 60 HE3 -0.02 -0.01 -0.06 -0.04 2.99 2.86 1s4cA1 LYS 61 H -0.06 0.08 0.13 -0.55 8.42 8.02 1s4cA1 LYS 61 HA -0.08 0.23 0.86 -0.75 4.32 4.58 1s4cA1 LYS 61 HB2 -0.06 -0.07 0.10 -0.04 1.87 1.80 1s4cA1 LYS 61 HB3 -0.07 0.09 0.01 -0.04 1.79 1.78 1s4cA1 LYS 61 HG2 -0.07 -0.13 -0.22 -0.04 1.46 1.01 1s4cA1 LYS 61 HG3 -0.07 0.07 -0.21 -0.04 1.46 1.21 1s4cA1 LYS 61 HD2 -0.04 0.06 -0.15 -0.04 1.69 1.52 1s4cA1 LYS 61 HD3 -0.03 -0.01 -0.04 -0.04 1.68 1.55 1s4cA1 LYS 61 HE2 -0.02 0.01 -0.05 -0.04 2.99 2.89 1s4cA1 LYS 61 HE3 -0.02 -0.04 -0.06 -0.04 2.99 2.83 1s4cA1 ALA 62 H -0.11 0.34 0.15 -0.55 8.40 8.24 1s4cA1 ALA 62 HA -0.15 0.15 0.65 -0.75 4.34 4.23 1s4cA1 ALA 62 HB3 -0.11 -0.03 -0.12 -0.04 1.41 1.11 1s4cA1 GLU 63 H -0.38 0.66 0.41 -0.55 8.60 8.74 1s4cA1 GLU 63 HA -0.03 0.30 1.00 -0.75 4.29 4.81 1s4cA1 GLU 63 HB2 -0.23 -0.00 0.10 -0.04 2.09 1.92 1s4cA1 GLU 63 HB3 -0.19 -0.01 -0.10 -0.04 1.99 1.65 1s4cA1 GLU 63 HG2 -0.43 0.17 0.18 -0.04 2.34 2.21 1s4cA1 GLU 63 HG3 -0.61 -0.03 -0.11 -0.04 2.34 1.55 1s4cA1 LEU 64 H -0.10 0.40 0.37 -0.55 8.37 8.49 1s4cA1 LEU 64 HA -0.32 0.28 0.51 -0.75 4.35 4.06 1s4cA1 LEU 64 HB2 -0.15 -0.14 -0.04 -0.04 1.64 1.27 1s4cA1 LEU 64 HB3 -0.16 0.09 -0.36 -0.04 1.64 1.16 1s4cA1 LEU 64 HG -0.21 0.04 -0.13 -0.04 1.64 1.29 1s4cA1 LEU 64 HD13 -0.13 -0.02 -0.36 -0.04 0.93 0.38 1s4cA1 LEU 64 HD23 -0.62 0.02 -0.18 -0.04 0.89 0.07 1s4cA1 HIS 65 H -0.07 0.19 0.30 -0.55 8.41 8.28 1s4cA1 HIS 65 HA 0.13 0.17 0.71 -0.75 4.63 4.87 1s4cA1 HIS 65 HB2 0.14 0.14 -0.03 -0.04 3.26 3.47 1s4cA1 HIS 65 HB3 0.18 -0.17 0.11 -0.04 3.20 3.28 1s4cA1 HIS 65 HD2 0.21 0.06 -0.11 -0.04 6.97 7.08 1s4cA1 HIS 65 HE1 0.06 -0.03 -0.07 -0.04 7.75 7.66 1s4cA1 HIS 66 H 0.26 0.08 0.14 -0.55 8.41 8.34 1s4cA1 HIS 66 HA -0.48 0.24 1.01 -0.75 4.63 4.65 1s4cA1 HIS 66 HB2 -0.13 -0.02 0.04 -0.04 3.26 3.12 1s4cA1 HIS 66 HB3 -0.13 0.04 0.01 -0.04 3.20 3.07 1s4cA1 HIS 66 HD2 -0.54 -0.02 -0.78 -0.04 6.97 5.59 1s4cA1 HIS 66 HE1 -0.35 0.01 -0.08 -0.04 7.75 7.28 1s4cA1 GLU 67 H 0.26 -0.00 0.19 -0.55 8.60 8.50 1s4cA1 GLU 67 HA 0.07 0.22 0.70 -0.75 4.29 4.53 1s4cA1 GLU 67 HB2 0.06 0.07 -0.02 -0.04 2.09 2.16 1s4cA1 GLU 67 HB3 -0.04 -0.00 0.09 -0.04 1.99 1.99 1s4cA1 GLU 67 HG2 0.15 0.02 -0.05 -0.04 2.34 2.41 1s4cA1 GLU 67 HG3 0.27 -0.09 0.09 -0.04 2.34 2.57 1s4cA1 TYR 68 H 0.34 0.04 0.07 -0.55 8.29 8.18 1s4cA1 TYR 68 HA 0.05 0.12 1.06 -0.75 4.56 5.03 1s4cA1 TYR 68 HB2 -0.06 0.00 -0.01 -0.04 3.06 2.95 1s4cA1 TYR 68 HB3 -0.06 0.15 -0.08 -0.04 2.98 2.95 1s4cA1 TYR 68 HD2 -0.01 -0.10 -0.28 -0.04 7.15 6.71 1s4cA1 TYR 68 HE2 0.09 0.10 -0.05 -0.04 6.85 6.94 1s4cA1 LEU 69 H 0.12 0.59 0.25 -0.55 8.37 8.78 1s4cA1 LEU 69 HA 0.13 0.28 0.88 -0.75 4.35 4.88 1s4cA1 LEU 69 HB2 -0.13 0.11 -0.01 -0.04 1.64 1.57 1s4cA1 LEU 69 HB3 0.12 -0.07 0.10 -0.04 1.64 1.74 1s4cA1 LEU 69 HG 0.06 0.12 -0.04 -0.04 1.64 1.74 1s4cA1 LEU 69 HD13 -0.04 -0.02 -0.35 -0.04 0.93 0.48 1s4cA1 LEU 69 HD23 0.05 -0.02 -0.10 -0.04 0.89 0.77 1s4cA1 ASP 70 H 0.05 0.57 0.26 -0.55 8.40 8.73 1s4cA1 ASP 70 HA -0.03 0.34 0.98 -0.75 4.63 5.17 1s4cA1 ASP 70 HB2 0.09 -0.04 0.18 -0.04 2.71 2.89 1s4cA1 ASP 70 HB3 0.04 -0.04 -0.12 -0.04 2.70 2.54 1s4cA1 VAL 71 H -0.07 0.67 0.22 -0.55 8.24 8.51 1s4cA1 VAL 71 HA -0.11 0.30 0.74 -0.75 4.13 4.31 1s4cA1 VAL 71 HB -0.10 -0.10 0.16 -0.04 2.12 2.04 1s4cA1 VAL 71 HG13 -0.18 0.00 -0.20 -0.04 0.97 0.55 1s4cA1 VAL 71 HG23 -0.10 0.01 -0.17 -0.04 0.95 0.64 1s4cA1 GLN 72 H -0.10 0.58 0.19 -0.55 8.47 8.59 1s4cA1 GLN 72 HA -0.01 0.25 1.15 -0.75 4.36 4.99 1s4cA1 GLN 72 HB2 0.01 -0.09 0.08 -0.04 2.15 2.10 1s4cA1 GLN 72 HB3 0.05 0.03 0.02 -0.04 2.02 2.08 1s4cA1 GLN 72 HG2 0.05 -0.08 -0.15 -0.04 2.40 2.18 1s4cA1 GLN 72 HG3 0.05 0.05 -0.01 -0.04 2.39 2.45 1s4cA1 GLN 72 HE21 0.26 0.02 -0.08 -0.04 6.97 7.13 1s4cA1 GLN 72 HE22 0.21 0.00 -0.07 -0.04 7.69 7.78 1s4cA1 VAL 73 H -0.01 0.70 0.38 -0.55 8.24 8.76 1s4cA1 VAL 73 HA 0.04 0.30 0.93 -0.75 4.13 4.64 1s4cA1 VAL 73 HB 0.04 0.08 -0.00 -0.04 2.12 2.20 1s4cA1 VAL 73 HG13 -0.06 -0.00 -0.30 -0.04 0.97 0.56 1s4cA1 VAL 73 HG23 -0.03 0.01 -0.22 -0.04 0.95 0.67 1s4cA1 LEU 74 H 0.01 0.43 0.13 -0.55 8.37 8.39 1s4cA1 LEU 74 HA 0.00 0.09 0.76 -0.75 4.35 4.45 1s4cA1 LEU 74 HB2 0.00 -0.02 -0.10 -0.04 1.64 1.48 1s4cA1 LEU 74 HB3 -0.00 0.00 -0.32 -0.04 1.64 1.28 1s4cA1 LEU 74 HG 0.00 -0.01 -0.33 -0.04 1.64 1.26 1s4cA1 LEU 74 HD13 -0.00 -0.07 -0.74 -0.04 0.93 0.08 1s4cA1 LEU 74 HD23 0.01 0.02 -0.20 -0.04 0.89 0.67 1s4cA1 ILE 75 H -0.01 0.70 0.42 -0.55 8.25 8.81 1s4cA1 ILE 75 HA -0.02 0.07 0.86 -0.75 4.18 4.34 1s4cA1 ILE 75 HB -0.02 0.08 -0.11 -0.04 1.89 1.80 1s4cA1 ILE 75 HG12 -0.04 -0.04 -0.17 -0.04 1.49 1.20 1s4cA1 ILE 75 HG13 -0.03 -0.01 -0.31 -0.04 1.21 0.82 1s4cA1 ILE 75 HG23 -0.03 0.01 -0.26 -0.04 0.93 0.61 1s4cA1 ILE 75 HD13 -0.04 0.04 -0.20 -0.04 0.88 0.64 1s4cA1 ARG 76 H -0.01 0.52 0.38 -0.55 8.46 8.79 1s4cA1 ARG 76 HA -0.01 0.15 0.92 -0.75 4.34 4.65 1s4cA1 ARG 76 HB2 -0.01 0.03 -0.09 -0.04 1.90 1.79 1s4cA1 ARG 76 HB3 -0.01 -0.09 0.14 -0.04 1.80 1.81 1s4cA1 ARG 76 HG2 -0.00 0.01 0.03 -0.04 1.67 1.66 1s4cA1 ARG 76 HG3 -0.01 0.01 0.09 -0.04 1.67 1.72 1s4cA1 ARG 76 HD2 -0.00 -0.01 0.01 -0.04 3.22 3.17 1s4cA1 ARG 76 HD3 -0.00 0.02 -0.01 -0.04 3.22 3.18 1s4cA1 GLY 77 H -0.00 0.13 0.19 -0.55 8.43 8.19 1s4cA1 GLY 77 HA2 -0.00 0.03 0.34 -0.51 4.01 3.87 1s4cA1 GLY 77 HA3 -0.00 0.17 0.76 -0.51 4.01 4.43 1s4cA1 THR 78 H 0.00 0.35 0.16 -0.55 8.28 8.25 1s4cA1 THR 78 HA 0.00 0.30 0.79 -0.75 4.39 4.73 1s4cA1 THR 78 HB 0.00 -0.02 -0.00 -0.04 4.32 4.26 1s4cA1 THR 78 HG23 0.00 0.00 -0.09 -0.04 1.22 1.10 1s4cA1 GLU 79 H 0.01 0.54 0.28 -0.55 8.60 8.88 1s4cA1 GLU 79 HA 0.01 0.28 0.96 -0.75 4.29 4.78 1s4cA1 GLU 79 HB2 0.01 0.07 -0.27 -0.04 2.09 1.86 1s4cA1 GLU 79 HB3 0.02 -0.04 -0.10 -0.04 1.99 1.82 1s4cA1 GLU 79 HG2 0.02 0.08 -0.43 -0.04 2.34 1.97 1s4cA1 GLU 79 HG3 0.02 0.03 0.04 -0.04 2.34 2.38 1s4cA1 ASN 80 H 0.01 0.45 0.21 -0.55 8.53 8.66 1s4cA1 ASN 80 HA 0.02 0.34 1.05 -0.75 4.76 5.42 1s4cA1 ASN 80 HB2 0.01 0.01 -0.04 -0.04 2.88 2.82 1s4cA1 ASN 80 HB3 0.01 -0.04 -0.10 -0.04 2.79 2.61 1s4cA1 ASN 80 HD21 0.01 0.01 -0.11 -0.04 7.03 6.90 1s4cA1 ASN 80 HD22 0.01 -0.13 -0.13 -0.04 7.74 7.45 1s4cA1 ILE 81 H 0.03 0.60 0.26 -0.55 8.25 8.58 1s4cA1 ILE 81 HA 0.01 0.30 0.90 -0.75 4.18 4.63 1s4cA1 ILE 81 HB 0.10 -0.03 0.09 -0.04 1.89 2.02 1s4cA1 ILE 81 HG12 0.08 -0.10 -0.07 -0.04 1.49 1.36 1s4cA1 ILE 81 HG13 0.06 -0.03 -0.48 -0.04 1.21 0.73 1s4cA1 ILE 81 HG23 0.08 0.02 -0.28 -0.04 0.93 0.72 1s4cA1 ILE 81 HD13 0.17 0.01 -0.14 -0.04 0.88 0.88 1s4cA1 GLU 82 H -0.04 0.42 0.18 -0.55 8.60 8.61 1s4cA1 GLU 82 HA -0.11 0.19 0.94 -0.75 4.29 4.55 1s4cA1 GLU 82 HB2 -0.07 0.01 0.14 -0.04 2.09 2.12 1s4cA1 GLU 82 HB3 -0.08 0.02 0.00 -0.04 1.99 1.89 1s4cA1 GLU 82 HG2 -0.03 -0.02 -0.06 -0.04 2.34 2.18 1s4cA1 GLU 82 HG3 -0.03 -0.01 0.00 -0.04 2.34 2.26 1s4cA1 VAL 83 H -0.34 0.60 0.44 -0.55 8.24 8.40 1s4cA1 VAL 83 HA -0.22 0.32 0.94 -0.75 4.13 4.41 1s4cA1 VAL 83 HB -0.16 0.11 -0.01 -0.04 2.12 2.02 1s4cA1 VAL 83 HG13 -0.04 -0.00 -0.34 -0.04 0.97 0.54 1s4cA1 VAL 83 HG23 -0.97 0.00 -0.16 -0.04 0.95 -0.22 1s4cA1 GLY 84 H -0.10 0.58 0.24 -0.55 8.43 8.60 1s4cA1 GLY 84 HA2 0.00 0.12 0.62 -0.51 4.01 4.24 1s4cA1 GLY 84 HA3 0.01 0.07 0.33 -0.51 4.01 3.90 1s4cA1 ALA 85 H 0.24 0.15 0.11 -0.55 8.40 8.36 1s4cA1 ALA 85 HA 0.18 0.23 0.83 -0.75 4.34 4.83 1s4cA1 ALA 85 HB3 0.26 -0.00 0.06 -0.04 1.41 1.68 1s4cA1 THR 86 H 0.13 0.04 0.00 -0.55 8.28 7.90 1s4cA1 THR 86 HA 0.12 0.13 0.90 -0.75 4.39 4.80 1s4cA1 THR 86 HB 0.10 0.02 0.03 -0.04 4.32 4.43 1s4cA1 THR 86 HG23 0.09 -0.02 -0.03 -0.04 1.22 1.23 1s4cA1 TYR 87 H 0.22 0.06 0.10 -0.55 8.29 8.13 1s4cA1 TYR 87 HA 0.05 0.21 0.48 -0.75 4.56 4.54 1s4cA1 TYR 87 HB2 0.01 -0.02 0.15 -0.04 3.06 3.16 1s4cA1 TYR 87 HB3 0.00 -0.07 0.09 -0.04 2.98 2.96 1s4cA1 TYR 87 HD2 -0.01 0.01 -0.04 -0.04 7.15 7.06 1s4cA1 TYR 87 HE2 -0.16 -0.05 -0.00 -0.04 6.85 6.59 1s4cA1 PRO 88 HA 0.00 0.01 0.21 -0.51 4.44 4.16 1s4cA1 PRO 88 HB2 -0.12 -0.03 -0.14 -0.04 2.28 1.95 1s4cA1 PRO 88 HB3 -0.02 0.05 0.06 -0.04 2.02 2.07 1s4cA1 PRO 88 HG2 -0.58 -0.12 0.00 -0.04 2.03 1.29 1s4cA1 PRO 88 HG3 -0.32 0.15 0.07 -0.04 2.03 1.89 1s4cA1 PRO 88 HD2 -1.29 -0.02 0.23 -0.04 3.68 2.55 1s4cA1 PRO 88 HD3 -0.23 0.37 0.32 -0.04 3.65 4.07 1s4cA1 ASN 89 H 0.10 0.14 0.08 -0.55 8.53 8.31 1s4cA1 ASN 89 HA 0.07 0.14 0.76 -0.75 4.76 4.97 1s4cA1 ASN 89 HB2 0.06 0.07 0.09 -0.04 2.88 3.06 1s4cA1 ASN 89 HB3 0.08 -0.00 0.19 -0.04 2.79 3.02 1s4cA1 ASN 89 HD21 0.04 0.01 -0.02 -0.04 7.03 7.02 1s4cA1 ASN 89 HD22 0.04 0.03 0.01 -0.04 7.74 7.77 1s4cA1 LEU 90 H 0.04 0.26 0.04 -0.55 8.37 8.17 1s4cA1 LEU 90 HA 0.05 0.10 0.14 -0.75 4.35 3.89 1s4cA1 LEU 90 HB2 0.03 -0.03 0.09 -0.04 1.64 1.70 1s4cA1 LEU 90 HB3 0.04 0.03 0.01 -0.04 1.64 1.68 1s4cA1 LEU 90 HG -0.11 0.10 -0.03 -0.04 1.64 1.56 1s4cA1 LEU 90 HD13 -0.07 -0.00 -0.03 -0.04 0.93 0.79 1s4cA1 LEU 90 HD23 -0.18 0.00 -0.12 -0.04 0.89 0.55 1s4cA1 SER 91 H 0.07 0.05 -0.24 -0.55 8.46 7.80 1s4cA1 SER 91 HA 0.07 0.07 0.28 -0.75 4.49 4.15 1s4cA1 SER 91 HB2 0.04 0.02 0.07 -0.04 3.95 4.04 1s4cA1 SER 91 HB3 0.05 -0.05 0.06 -0.04 3.93 3.95 1s4cA1 LYS 92 H 0.13 0.32 -0.63 -0.55 8.42 7.69 1s4cA1 LYS 92 HA 0.03 0.10 0.65 -0.75 4.32 4.34 1s4cA1 LYS 92 HB2 0.07 0.18 0.06 -0.04 1.87 2.14 1s4cA1 LYS 92 HB3 -0.05 -0.07 0.13 -0.04 1.79 1.76 1s4cA1 LYS 92 HG2 0.01 0.00 -0.00 -0.04 1.46 1.42 1s4cA1 LYS 92 HG3 0.04 -0.08 -0.13 -0.04 1.46 1.25 1s4cA1 LYS 92 HD2 0.02 -0.02 -0.02 -0.04 1.69 1.63 1s4cA1 LYS 92 HD3 0.04 -0.02 0.02 -0.04 1.68 1.69 1s4cA1 LYS 92 HE2 -0.03 0.04 0.01 -0.04 2.99 2.97 1s4cA1 LYS 92 HE3 -0.02 -0.01 0.00 -0.04 2.99 2.92 1s4cA1 TYR 93 H 0.24 0.68 -0.08 -0.55 8.29 8.58 1s4cA1 TYR 93 HA 0.02 0.13 0.83 -0.75 4.56 4.79 1s4cA1 TYR 93 HB2 0.05 0.09 0.13 -0.04 3.06 3.28 1s4cA1 TYR 93 HB3 0.07 0.03 -0.09 -0.04 2.98 2.95 1s4cA1 TYR 93 HD2 0.02 -0.00 -0.42 -0.04 7.15 6.71 1s4cA1 TYR 93 HE2 -0.05 -0.03 -0.26 -0.04 6.85 6.48 1s4cA1 GLU 94 H 0.04 0.63 0.33 -0.55 8.60 9.05 1s4cA1 GLU 94 HA 0.06 0.05 0.47 -0.75 4.29 4.11 1s4cA1 GLU 94 HB2 0.06 0.01 0.22 -0.04 2.09 2.34 1s4cA1 GLU 94 HB3 0.06 0.02 0.16 -0.04 1.99 2.19 1s4cA1 GLU 94 HG2 0.02 -0.04 0.08 -0.04 2.34 2.36 1s4cA1 GLU 94 HG3 0.02 0.03 0.06 -0.04 2.34 2.40 1s4cA1 ASP 95 H 0.04 0.03 0.15 -0.55 8.40 8.08 1s4cA1 ASP 95 HA 0.09 0.08 0.41 -0.75 4.63 4.46 1s4cA1 ASP 95 HB2 0.01 -0.04 0.09 -0.04 2.71 2.73 1s4cA1 ASP 95 HB3 0.03 0.05 0.07 -0.04 2.70 2.81 1s4cA1 TYR 96 H 0.16 0.07 0.17 -0.55 8.29 8.14 1s4cA1 TYR 96 HA -0.13 0.17 0.41 -0.75 4.56 4.26 1s4cA1 TYR 96 HB2 0.03 0.05 0.04 -0.04 3.06 3.14 1s4cA1 TYR 96 HB3 -0.03 -0.06 0.11 -0.04 2.98 2.96 1s4cA1 TYR 96 HD2 -0.29 0.02 -0.21 -0.04 7.15 6.63 1s4cA1 TYR 96 HE2 -0.29 -0.04 -0.11 -0.04 6.85 6.37 1s4cA1 ASN 97 H -0.69 1.08 0.43 -0.55 8.53 8.80 1s4cA1 ASN 97 HA -0.41 0.12 0.95 -0.75 4.76 4.67 1s4cA1 ASN 97 HB2 -0.65 0.11 0.09 -0.04 2.88 2.38 1s4cA1 ASN 97 HB3 -1.58 0.04 0.20 -0.04 2.79 1.41 1s4cA1 ASN 97 HD21 -0.05 0.01 -0.01 -0.04 7.03 6.94 1s4cA1 ASN 97 HD22 -0.10 0.10 -0.01 -0.04 7.74 7.69 1s4cA1 GLU 98 H -0.36 0.25 0.09 -0.55 8.60 8.04 1s4cA1 GLU 98 HA -0.81 0.09 0.32 -0.75 4.29 3.14 1s4cA1 GLU 98 HB2 -0.07 0.05 0.05 -0.04 2.09 2.08 1s4cA1 GLU 98 HB3 -0.09 0.01 0.06 -0.04 1.99 1.93 1s4cA1 GLU 98 HG2 0.03 0.03 -0.05 -0.04 2.34 2.30 1s4cA1 GLU 98 HG3 0.15 -0.02 0.09 -0.04 2.34 2.53 1s4cA1 ALA 99 H -0.19 0.05 -0.09 -0.55 8.40 7.61 1s4cA1 ALA 99 HA -0.04 0.16 0.51 -0.75 4.34 4.21 1s4cA1 ALA 99 HB3 -0.05 0.01 0.04 -0.04 1.41 1.36 1s4cA1 ASP 100 H -0.15 -0.01 -0.18 -0.55 8.40 7.51 1s4cA1 ASP 100 HA 0.02 0.24 0.77 -0.75 4.63 4.91 1s4cA1 ASP 100 HB2 0.23 -0.07 0.00 -0.04 2.71 2.83 1s4cA1 ASP 100 HB3 0.37 0.07 0.02 -0.04 2.70 3.12 1s4cA1 ASP 101 H -0.24 0.07 -0.42 -0.55 8.40 7.27 1s4cA1 ASP 101 HA -0.17 -0.01 0.37 -0.75 4.63 4.06 1s4cA1 ASP 101 HB2 0.21 0.06 -0.04 -0.04 2.71 2.90 1s4cA1 ASP 101 HB3 0.09 0.21 -0.33 -0.04 2.70 2.64 1s4cA1 TYR 102 H -0.60 0.36 0.19 -0.55 8.29 7.68 1s4cA1 TYR 102 HA 0.16 0.17 0.54 -0.75 4.56 4.68 1s4cA1 TYR 102 HB2 0.06 0.07 0.18 -0.04 3.06 3.33 1s4cA1 TYR 102 HB3 0.28 0.21 -0.08 -0.04 2.98 3.35 1s4cA1 TYR 102 HD2 0.00 0.11 -0.46 -0.04 7.15 6.76 1s4cA1 TYR 102 HE2 -0.03 -0.03 -0.10 -0.04 6.85 6.65 1s4cA1 GLN 103 H 0.19 0.48 0.29 -0.55 8.47 8.89 1s4cA1 GLN 103 HA 0.14 0.18 0.55 -0.75 4.36 4.47 1s4cA1 GLN 103 HB2 0.26 -0.03 -0.13 -0.04 2.15 2.20 1s4cA1 GLN 103 HB3 0.26 0.24 -0.12 -0.04 2.02 2.36 1s4cA1 GLN 103 HG2 0.25 -0.08 -0.19 -0.04 2.40 2.34 1s4cA1 GLN 103 HG3 0.22 -0.12 -0.30 -0.04 2.39 2.15 1s4cA1 GLN 103 HE21 0.18 -0.05 -0.08 -0.04 6.97 6.98 1s4cA1 GLN 103 HE22 0.21 0.71 -0.11 -0.04 7.69 8.46 1s4cA1 LEU 104 H 0.20 0.14 0.14 -0.55 8.37 8.31 1s4cA1 LEU 104 HA 0.09 0.47 0.82 -0.75 4.35 4.98 1s4cA1 LEU 104 HB2 0.09 -0.10 0.08 -0.04 1.64 1.67 1s4cA1 LEU 104 HB3 -0.01 0.00 -0.04 -0.04 1.64 1.55 1s4cA1 LEU 104 HG -0.01 -0.01 -0.04 -0.04 1.64 1.54 1s4cA1 LEU 104 HD13 -0.07 0.07 -0.23 -0.04 0.93 0.66 1s4cA1 LEU 104 HD23 0.23 -0.02 -0.07 -0.04 0.89 0.99 1s4cA1 CYS 105 H -0.17 0.60 0.22 -0.55 8.50 8.60 1s4cA1 CYS 105 HA -0.33 0.10 0.63 -0.75 4.58 4.23 1s4cA1 CYS 105 HB2 -2.22 0.04 -0.21 -0.04 2.97 0.54 1s4cA1 CYS 105 HB3 -0.76 0.01 -0.08 -0.04 2.97 2.10 1s4cA1 ALA 106 H -0.16 0.19 0.16 -0.55 8.40 8.04 1s4cA1 ALA 106 HA -0.09 0.10 0.39 -0.75 4.34 3.98 1s4cA1 ALA 106 HB3 -0.07 0.00 0.10 -0.04 1.41 1.40 1s4cA1 ASP 107 H -0.15 0.08 -0.21 -0.55 8.40 7.57 1s4cA1 ASP 107 HA -0.08 0.22 0.64 -0.75 4.63 4.65 1s4cA1 ASP 107 HB2 -0.05 -0.07 -0.24 -0.04 2.71 2.31 1s4cA1 ASP 107 HB3 -0.04 0.01 -0.14 -0.04 2.70 2.49 1s4cA1 ILE 108 H -0.04 0.18 0.07 -0.55 8.25 7.91 1s4cA1 ILE 108 HA -0.00 0.16 0.84 -0.75 4.18 4.42 1s4cA1 ILE 108 HB -0.04 -0.05 -0.07 -0.04 1.89 1.69 1s4cA1 ILE 108 HG12 -0.04 0.05 -0.31 -0.04 1.49 1.14 1s4cA1 ILE 108 HG13 -0.07 -0.06 -0.22 -0.04 1.21 0.83 1s4cA1 ILE 108 HG23 -0.03 0.05 -0.35 -0.04 0.93 0.57 1s4cA1 ILE 108 HD13 -0.11 -0.01 -0.44 -0.04 0.88 0.28 1s4cA1 ASP 109 H 0.03 0.17 0.08 -0.55 8.40 8.13 1s4cA1 ASP 109 HA 0.03 0.07 0.72 -0.75 4.63 4.69 1s4cA1 ASP 109 HB2 0.05 0.05 0.05 -0.04 2.71 2.82 1s4cA1 ASP 109 HB3 0.04 0.01 0.02 -0.04 2.70 2.73 1s4cA1 ASP 110 H 0.05 0.13 0.16 -0.55 8.40 8.18 1s4cA1 ASP 110 HA 0.08 0.03 0.35 -0.75 4.63 4.33 1s4cA1 ASP 110 HB2 0.10 0.08 0.02 -0.04 2.71 2.88 1s4cA1 ASP 110 HB3 0.10 0.01 0.19 -0.04 2.70 2.96 1s4cA1 LYS 111 H 0.05 0.01 -0.36 -0.55 8.42 7.57 1s4cA1 LYS 111 HA -0.01 0.33 0.50 -0.75 4.32 4.38 1s4cA1 LYS 111 HB2 -0.06 0.01 -0.05 -0.04 1.87 1.73 1s4cA1 LYS 111 HB3 0.00 0.12 -0.09 -0.04 1.79 1.78 1s4cA1 LYS 111 HG2 0.03 -0.08 -0.19 -0.04 1.46 1.18 1s4cA1 LYS 111 HG3 0.00 0.02 -0.47 -0.04 1.46 0.97 1s4cA1 LYS 111 HD2 -0.03 -0.02 -0.08 -0.04 1.69 1.52 1s4cA1 LYS 111 HD3 -0.02 -0.00 -0.01 -0.04 1.68 1.61 1s4cA1 LYS 111 HE2 0.02 -0.02 -0.10 -0.04 2.99 2.84 1s4cA1 LYS 111 HE3 -0.01 -0.02 -0.04 -0.04 2.99 2.88 1s4cA1 PHE 112 H -0.33 0.64 0.46 -0.55 8.34 8.55 1s4cA1 PHE 112 HA 0.02 0.06 0.49 -0.75 4.62 4.43 1s4cA1 PHE 112 HB2 0.02 -0.05 0.14 -0.04 3.15 3.21 1s4cA1 PHE 112 HB3 0.02 0.12 -0.06 -0.04 3.06 3.10 1s4cA1 PHE 112 HD2 0.03 0.12 -0.20 -0.04 7.28 7.19 1s4cA1 PHE 112 HE2 0.05 -0.05 -0.13 -0.04 7.38 7.21 1s4cA1 PHE 112 HZ 0.07 0.04 -0.13 -0.04 7.32 7.26 1s4cA1 THR 113 H 0.22 0.19 0.16 -0.55 8.28 8.30 1s4cA1 THR 113 HA -0.04 0.25 1.00 -0.75 4.39 4.85 1s4cA1 THR 113 HB 0.07 -0.02 0.07 -0.04 4.32 4.40 1s4cA1 THR 113 HG23 0.02 -0.00 -0.29 -0.04 1.22 0.91 1s4cA1 VAL 114 H 0.01 0.82 0.37 -0.55 8.24 8.89 1s4cA1 VAL 114 HA 0.12 0.12 0.83 -0.75 4.13 4.45 1s4cA1 VAL 114 HB 0.07 0.02 0.14 -0.04 2.12 2.32 1s4cA1 VAL 114 HG13 0.04 -0.01 -0.25 -0.04 0.97 0.71 1s4cA1 VAL 114 HG23 0.14 0.01 -0.11 -0.04 0.95 0.94 1s4cA1 THR 115 H 0.05 0.18 0.13 -0.55 8.28 8.10 1s4cA1 THR 115 HA 0.03 0.18 0.91 -0.75 4.39 4.75 1s4cA1 THR 115 HB 0.02 -0.02 0.13 -0.04 4.32 4.40 1s4cA1 THR 115 HG23 0.01 0.00 -0.19 -0.04 1.22 1.00 1s4cA1 MET 116 H 0.01 0.79 0.34 -0.55 8.47 9.07 1s4cA1 MET 116 HA -0.01 0.10 0.61 -0.75 4.52 4.47 1s4cA1 MET 116 HB2 0.01 -0.04 0.12 -0.04 2.15 2.20 1s4cA1 MET 116 HB3 0.00 0.01 -0.13 -0.04 2.03 1.87 1s4cA1 MET 116 HG2 0.03 0.06 -0.21 -0.04 2.63 2.47 1s4cA1 MET 116 HG3 0.03 -0.06 -0.19 -0.04 2.56 2.30 1s4cA1 MET 116 HE3 -0.01 -0.02 -0.29 -0.04 2.10 1.73 1s4cA1 LYS 117 H -0.02 0.17 0.20 -0.55 8.42 8.22 1s4cA1 LYS 117 HA -0.00 0.26 0.84 -0.75 4.32 4.66 1s4cA1 LYS 117 HB2 -0.01 -0.03 0.05 -0.04 1.87 1.84 1s4cA1 LYS 117 HB3 -0.01 0.07 0.08 -0.04 1.79 1.89 1s4cA1 LYS 117 HG2 -0.00 -0.06 -0.42 -0.04 1.46 0.94 1s4cA1 LYS 117 HG3 -0.01 -0.01 -0.07 -0.04 1.46 1.34 1s4cA1 LYS 117 HD2 -0.00 0.06 -0.01 -0.04 1.69 1.70 1s4cA1 LYS 117 HD3 -0.00 -0.04 -0.06 -0.04 1.68 1.54 1s4cA1 LYS 117 HE2 -0.01 -0.01 0.00 -0.04 2.99 2.94 1s4cA1 LYS 117 HE3 -0.00 0.07 0.05 -0.04 2.99 3.06 1s4cA1 PRO 118 HA -0.01 0.10 0.10 -0.51 4.44 4.12 1s4cA1 PRO 118 HB2 -0.01 -0.06 0.08 -0.04 2.28 2.25 1s4cA1 PRO 118 HB3 -0.01 0.29 0.08 -0.04 2.02 2.34 1s4cA1 PRO 118 HG2 -0.01 -0.04 0.11 -0.04 2.03 2.06 1s4cA1 PRO 118 HG3 -0.01 -0.03 -0.07 -0.04 2.03 1.89 1s4cA1 PRO 118 HD2 -0.01 0.02 0.19 -0.04 3.68 3.85 1s4cA1 PRO 118 HD3 -0.01 0.44 0.27 -0.04 3.65 4.32 1s4cA1 LYS 119 H -0.01 0.74 0.34 -0.55 8.42 8.93 1s4cA1 LYS 119 HA -0.02 0.05 0.41 -0.75 4.32 4.01 1s4cA1 LYS 119 HB2 -0.02 0.18 0.22 -0.04 1.87 2.21 1s4cA1 LYS 119 HB3 -0.03 -0.19 0.18 -0.04 1.79 1.71 1s4cA1 LYS 119 HG2 -0.02 -0.03 -0.40 -0.04 1.46 0.97 1s4cA1 LYS 119 HG3 -0.02 -0.01 -0.07 -0.04 1.46 1.31 1s4cA1 LYS 119 HD2 -0.05 -0.02 0.01 -0.04 1.69 1.60 1s4cA1 LYS 119 HD3 -0.04 0.06 0.07 -0.04 1.68 1.74 1s4cA1 LYS 119 HE2 -0.04 -0.03 0.02 -0.04 2.99 2.91 1s4cA1 LYS 119 HE3 -0.03 0.01 0.00 -0.04 2.99 2.94 1s4cA1 MET 120 H -0.02 0.55 -0.33 -0.55 8.47 8.13 1s4cA1 MET 120 HA -0.10 0.08 0.99 -0.75 4.52 4.75 1s4cA1 MET 120 HB2 -0.03 0.18 0.23 -0.04 2.15 2.49 1s4cA1 MET 120 HB3 -0.08 -0.01 0.04 -0.04 2.03 1.95 1s4cA1 MET 120 HG2 -0.09 0.08 0.09 -0.04 2.63 2.67 1s4cA1 MET 120 HG3 -0.04 0.02 0.05 -0.04 2.56 2.54 1s4cA1 MET 120 HE3 -0.05 -0.00 -0.01 -0.04 2.10 2.00 1s4cA1 PHE 121 H -0.42 0.53 0.27 -0.55 8.34 8.16 1s4cA1 PHE 121 HA -0.10 0.34 1.04 -0.75 4.62 5.15 1s4cA1 PHE 121 HB2 -0.12 0.06 -0.07 -0.04 3.15 2.98 1s4cA1 PHE 121 HB3 -0.13 -0.02 -0.21 -0.04 3.06 2.66 1s4cA1 PHE 121 HD2 -0.18 0.00 -0.33 -0.04 7.28 6.73 1s4cA1 PHE 121 HE2 -0.24 0.03 -0.35 -0.04 7.38 6.78 1s4cA1 PHE 121 HZ 0.16 0.10 -0.18 -0.04 7.32 7.37 1s4cA1 ALA 122 H -0.04 0.50 0.30 -0.55 8.40 8.62 1s4cA1 ALA 122 HA -0.26 0.37 1.07 -0.75 4.34 4.76 1s4cA1 ALA 122 HB3 -0.47 -0.01 0.00 -0.04 1.41 0.89 1s4cA1 VAL 123 H -0.24 0.68 0.33 -0.55 8.24 8.46 1s4cA1 VAL 123 HA -0.29 0.40 1.20 -0.75 4.13 4.69 1s4cA1 VAL 123 HB -0.16 -0.10 0.22 -0.04 2.12 2.04 1s4cA1 VAL 123 HG13 -0.55 0.00 -0.19 -0.04 0.97 0.19 1s4cA1 VAL 123 HG23 0.07 -0.01 -0.10 -0.04 0.95 0.87 1s4cA1 PHE 124 H -0.28 0.41 0.21 -0.55 8.34 8.12 1s4cA1 PHE 124 HA -0.09 0.14 0.94 -0.75 4.62 4.86 1s4cA1 PHE 124 HB2 -0.36 -0.11 0.20 -0.04 3.15 2.84 1s4cA1 PHE 124 HB3 -0.19 0.21 0.09 -0.04 3.06 3.13 1s4cA1 PHE 124 HD2 -0.29 0.02 -0.06 -0.04 7.28 6.92 1s4cA1 PHE 124 HE2 -0.08 -0.03 -0.13 -0.04 7.38 7.10 1s4cA1 PHE 124 HZ -0.05 -0.04 -0.14 -0.04 7.32 7.04 1s4cA1 TYR 125 H 0.17 0.18 0.11 -0.55 8.29 8.20 1s4cA1 TYR 125 HA 0.12 0.01 0.60 -0.75 4.56 4.54 1s4cA1 TYR 125 HB2 0.14 0.05 0.09 -0.04 3.06 3.30 1s4cA1 TYR 125 HB3 0.12 0.04 0.15 -0.04 2.98 3.26 1s4cA1 TYR 125 HD2 0.09 0.06 0.05 -0.04 7.15 7.31 1s4cA1 TYR 125 HE2 0.06 0.00 -0.04 -0.04 6.85 6.83 1s4cA1 PRO 126 HA 0.10 0.08 0.53 -0.51 4.44 4.64 1s4cA1 PRO 126 HB2 0.24 -0.03 0.07 -0.04 2.28 2.52 1s4cA1 PRO 126 HB3 0.01 0.06 0.04 -0.04 2.02 2.08 1s4cA1 PRO 126 HG2 0.17 -0.01 -0.06 -0.04 2.03 2.08 1s4cA1 PRO 126 HG3 0.17 0.03 -0.47 -0.04 2.03 1.71 1s4cA1 PRO 126 HD2 0.32 0.08 0.17 -0.04 3.68 4.21 1s4cA1 PRO 126 HD3 0.29 0.07 0.08 -0.04 3.65 4.05 1s4cA1 TYR 127 H -0.14 0.12 0.30 -0.55 8.29 8.03 1s4cA1 TYR 127 HA -0.11 -0.07 0.26 -0.75 4.56 3.88 1s4cA1 TYR 127 HB2 0.12 0.22 0.00 -0.04 3.06 3.37 1s4cA1 TYR 127 HB3 -0.27 -0.04 0.13 -0.04 2.98 2.76 1s4cA1 TYR 127 HD2 -0.11 0.05 -0.16 -0.04 7.15 6.89 1s4cA1 TYR 127 HE2 -0.34 -0.01 -0.04 -0.04 6.85 6.42 1s4cA1 GLU 128 H 0.17 0.35 -0.55 -0.55 8.60 8.02 1s4cA1 GLU 128 HA 0.09 0.23 0.89 -0.75 4.29 4.75 1s4cA1 GLU 128 HB2 0.23 0.13 0.14 -0.04 2.09 2.54 1s4cA1 GLU 128 HB3 0.20 0.03 0.04 -0.04 1.99 2.22 1s4cA1 GLU 128 HG2 0.21 0.07 -0.03 -0.04 2.34 2.54 1s4cA1 GLU 128 HG3 0.28 -0.00 -0.14 -0.04 2.34 2.43 1s4cA1 PRO 129 HA -0.14 0.27 0.40 -0.51 4.44 4.46 1s4cA1 PRO 129 HB2 -0.03 -0.09 -0.09 -0.04 2.28 2.03 1s4cA1 PRO 129 HB3 0.07 -0.03 -0.08 -0.04 2.02 1.95 1s4cA1 PRO 129 HG2 0.02 -0.04 0.08 -0.04 2.03 2.05 1s4cA1 PRO 129 HG3 -0.02 0.01 0.03 -0.04 2.03 2.01 1s4cA1 PRO 129 HD2 0.02 0.25 0.29 -0.04 3.68 4.20 1s4cA1 PRO 129 HD3 0.01 0.38 0.44 -0.04 3.65 4.43 1s4cA1 HIS 130 H -0.56 0.51 0.43 -0.55 8.41 8.23 1s4cA1 HIS 130 HA -0.34 0.28 0.91 -0.75 4.63 4.73 1s4cA1 HIS 130 HB2 -0.60 -0.09 -0.06 -0.04 3.26 2.47 1s4cA1 HIS 130 HB3 -1.39 0.06 -0.09 -0.04 3.20 1.73 1s4cA1 HIS 130 HD2 -0.10 -0.06 -0.09 -0.04 6.97 6.67 1s4cA1 HIS 130 HE1 -0.20 -0.09 0.04 -0.04 7.75 7.46 1s4cA1 LYS 131 H -0.11 0.59 0.14 -0.55 8.42 8.49 1s4cA1 LYS 131 HA -0.12 0.21 0.92 -0.75 4.32 4.58 1s4cA1 LYS 131 HB2 -0.10 -0.06 -0.07 -0.04 1.87 1.59 1s4cA1 LYS 131 HB3 -0.08 -0.17 0.25 -0.04 1.79 1.76 1s4cA1 LYS 131 HG2 -0.05 0.11 -0.13 -0.04 1.46 1.35 1s4cA1 LYS 131 HG3 -0.08 0.11 -0.26 -0.04 1.46 1.20 1s4cA1 LYS 131 HD2 -0.05 -0.18 0.03 -0.04 1.69 1.45 1s4cA1 LYS 131 HD3 -0.05 0.17 0.01 -0.04 1.68 1.77 1s4cA1 LYS 131 HE2 -0.08 -0.01 -0.15 -0.04 2.99 2.71 1s4cA1 LYS 131 HE3 -0.07 -0.15 -0.04 -0.04 2.99 2.69 1s4cA1 PRO 132 HA 0.03 0.09 0.71 -0.51 4.44 4.75 1s4cA1 PRO 132 HB2 0.06 0.04 -0.01 -0.04 2.28 2.32 1s4cA1 PRO 132 HB3 0.11 -0.00 0.03 -0.04 2.02 2.12 1s4cA1 PRO 132 HG2 0.11 0.04 -0.04 -0.04 2.03 2.09 1s4cA1 PRO 132 HG3 0.21 0.03 -0.08 -0.04 2.03 2.15 1s4cA1 PRO 132 HD2 -0.02 0.13 0.09 -0.04 3.68 3.84 1s4cA1 PRO 132 HD3 -0.05 0.25 -0.21 -0.04 3.65 3.60 1s4cA1 CYS 133 H 0.03 0.08 0.10 -0.55 8.50 8.17 1s4cA1 CYS 133 HA 0.01 -0.00 0.28 -0.75 4.58 4.11 1s4cA1 CYS 133 HB2 -0.01 0.22 -0.17 -0.04 2.97 2.97 1s4cA1 CYS 133 HB3 -0.00 0.06 0.10 -0.04 2.97 3.08 1s4cA1 CYS 134 H 0.00 0.52 0.04 -0.55 8.50 8.51 1s4cA1 CYS 134 HA -0.01 0.43 0.75 -0.75 4.58 5.00 1s4cA1 CYS 134 HB2 -0.00 -0.09 -0.05 -0.04 2.97 2.78 1s4cA1 CYS 134 HB3 -0.01 -0.14 0.06 -0.04 2.97 2.84 1s4cA1 VAL 135 H -0.01 0.23 -0.03 -0.55 8.24 7.88 1s4cA1 VAL 135 HA -0.00 0.20 0.43 -0.75 4.13 4.00 1s4cA1 VAL 135 HB -0.00 -0.06 0.01 -0.04 2.12 2.02 1s4cA1 VAL 135 HG13 0.00 -0.00 -0.00 -0.04 0.97 0.92 1s4cA1 VAL 135 HG23 -0.00 0.02 -0.15 -0.04 0.95 0.78 1s4cA1 GLU 141 HA -0.00 -0.10 0.31 -0.75 4.29 3.75 1s4cA1 GLU 141 HB2 -0.00 0.02 0.52 -0.04 2.09 2.59 1s4cA1 GLU 141 HB3 -0.00 -0.02 0.10 -0.04 1.99 2.03 1s4cA1 GLU 141 HG2 -0.00 -0.02 0.05 -0.04 2.34 2.32 1s4cA1 GLU 141 HG3 -0.00 -0.01 0.08 -0.04 2.34 2.37 1s4cA1 LYS 142 H -0.00 0.07 0.16 -0.55 8.42 8.09 1s4cA1 LYS 142 HA -0.00 0.18 0.62 -0.75 4.32 4.37 1s4cA1 LYS 142 HB2 -0.00 -0.02 -0.02 -0.04 1.87 1.79 1s4cA1 LYS 142 HB3 -0.00 -0.09 0.11 -0.04 1.79 1.77 1s4cA1 LYS 142 HG2 -0.00 0.02 -0.46 -0.04 1.46 0.99 1s4cA1 LYS 142 HG3 -0.00 0.24 -0.12 -0.04 1.46 1.54 1s4cA1 LYS 142 HD2 -0.00 -0.08 -0.02 -0.04 1.69 1.55 1s4cA1 LYS 142 HD3 -0.00 -0.06 -0.08 -0.04 1.68 1.51 1s4cA1 LYS 142 HE2 0.00 0.32 0.02 -0.04 2.99 3.29 1s4cA1 LYS 142 HE3 -0.00 -0.08 -0.01 -0.04 2.99 2.86 1s4cA1 ILE 143 H 0.00 0.61 0.25 -0.55 8.25 8.57 1s4cA1 ILE 143 HA -0.00 0.12 0.85 -0.75 4.18 4.40 1s4cA1 ILE 143 HB 0.00 0.13 0.10 -0.04 1.89 2.08 1s4cA1 ILE 143 HG12 0.00 0.07 -0.09 -0.04 1.49 1.43 1s4cA1 ILE 143 HG13 0.00 -0.02 -0.33 -0.04 1.21 0.82 1s4cA1 ILE 143 HG23 0.00 -0.00 -0.19 -0.04 0.93 0.70 1s4cA1 ILE 143 HD13 0.01 -0.01 -0.20 -0.04 0.88 0.64 1s4cA1 LYS 144 H -0.00 0.41 0.34 -0.55 8.42 8.61 1s4cA1 LYS 144 HA 0.00 0.39 1.19 -0.75 4.32 5.14 1s4cA1 LYS 144 HB2 -0.00 0.01 0.03 -0.04 1.87 1.87 1s4cA1 LYS 144 HB3 -0.01 -0.16 0.14 -0.04 1.79 1.72 1s4cA1 LYS 144 HG2 -0.01 -0.03 -0.16 -0.04 1.46 1.22 1s4cA1 LYS 144 HG3 -0.00 0.07 0.02 -0.04 1.46 1.51 1s4cA1 LYS 144 HD2 -0.00 -0.04 -0.02 -0.04 1.69 1.58 1s4cA1 LYS 144 HD3 -0.01 -0.02 -0.07 -0.04 1.68 1.54 1s4cA1 LYS 144 HE2 -0.01 -0.06 -0.14 -0.04 2.99 2.74 1s4cA1 LYS 144 HE3 0.01 -0.12 -0.12 -0.04 2.99 2.72 1s4cA1 LYS 145 H -0.00 0.72 0.44 -0.55 8.42 9.02 1s4cA1 LYS 145 HA -0.01 0.08 0.99 -0.75 4.32 4.62 1s4cA1 LYS 145 HB2 0.01 0.06 0.02 -0.04 1.87 1.92 1s4cA1 LYS 145 HB3 0.01 -0.05 -0.34 -0.04 1.79 1.37 1s4cA1 LYS 145 HG2 0.01 0.01 -0.19 -0.04 1.46 1.25 1s4cA1 LYS 145 HG3 0.01 0.03 -0.58 -0.04 1.46 0.88 1s4cA1 LYS 145 HD2 0.02 -0.02 -0.19 -0.04 1.69 1.46 1s4cA1 LYS 145 HD3 0.02 -0.01 -0.19 -0.04 1.68 1.46 1s4cA1 LYS 145 HE2 0.03 0.02 -0.22 -0.04 2.99 2.78 1s4cA1 LYS 145 HE3 0.03 0.00 -0.19 -0.04 2.99 2.80 1s4cA1 LEU 146 H -0.01 0.58 0.39 -0.55 8.37 8.79 1s4cA1 LEU 146 HA -0.01 0.26 1.09 -0.75 4.35 4.94 1s4cA1 LEU 146 HB2 -0.04 0.05 -0.12 -0.04 1.64 1.49 1s4cA1 LEU 146 HB3 -0.04 -0.02 -0.04 -0.04 1.64 1.51 1s4cA1 LEU 146 HG -0.05 0.02 -0.20 -0.04 1.64 1.37 1s4cA1 LEU 146 HD13 -0.08 0.00 -0.13 -0.04 0.93 0.68 1s4cA1 LEU 146 HD23 -0.05 -0.02 -0.27 -0.04 0.89 0.51 1s4cA1 VAL 147 H -0.00 0.64 0.39 -0.55 8.24 8.72 1s4cA1 VAL 147 HA -0.03 0.32 0.90 -0.75 4.13 4.57 1s4cA1 VAL 147 HB 0.01 -0.01 0.08 -0.04 2.12 2.16 1s4cA1 VAL 147 HG13 0.03 0.01 -0.14 -0.04 0.97 0.82 1s4cA1 VAL 147 HG23 -0.03 0.00 -0.20 -0.04 0.95 0.68 1s4cA1 VAL 148 H -0.07 0.81 0.32 -0.55 8.24 8.76 1s4cA1 VAL 148 HA -0.12 0.15 0.91 -0.75 4.13 4.32 1s4cA1 VAL 148 HB -0.08 -0.09 0.10 -0.04 2.12 2.01 1s4cA1 VAL 148 HG13 -0.06 0.01 -0.20 -0.04 0.97 0.68 1s4cA1 VAL 148 HG23 -0.05 0.02 -0.11 -0.04 0.95 0.76 1s4cA1 LYS 149 H -0.36 0.73 0.43 -0.55 8.42 8.67 1s4cA1 LYS 149 HA -0.16 0.30 0.90 -0.75 4.32 4.60 1s4cA1 LYS 149 HB2 -1.40 -0.02 0.17 -0.04 1.87 0.58 1s4cA1 LYS 149 HB3 -0.81 -0.03 0.01 -0.04 1.79 0.92 1s4cA1 LYS 149 HG2 -0.35 -0.01 -0.24 -0.04 1.46 0.82 1s4cA1 LYS 149 HG3 -0.51 -0.03 -0.06 -0.04 1.46 0.82 1s4cA1 LYS 149 HD2 -0.43 -0.04 -0.08 -0.04 1.69 1.10 1s4cA1 LYS 149 HD3 -0.21 0.08 -0.12 -0.04 1.68 1.39 1s4cA1 LYS 149 HE2 -0.15 -0.03 -0.11 -0.04 2.99 2.66 1s4cA1 LYS 149 HE3 -0.25 -0.00 -0.07 -0.04 2.99 2.63 1s4cA1 VAL 150 H 0.10 0.64 0.23 -0.55 8.24 8.66 1s4cA1 VAL 150 HA 0.08 0.20 0.92 -0.75 4.13 4.58 1s4cA1 VAL 150 HB 0.02 -0.04 -0.04 -0.04 2.12 2.02 1s4cA1 VAL 150 HG13 0.02 0.02 -0.21 -0.04 0.97 0.76 1s4cA1 VAL 150 HG23 -0.02 -0.00 -0.34 -0.04 0.95 0.55 1s4cA1 PRO 151 HA -0.38 0.22 0.63 -0.51 4.44 4.41 1s4cA1 PRO 151 HB2 -0.08 -0.09 0.11 -0.04 2.28 2.17 1s4cA1 PRO 151 HB3 -0.24 0.05 0.14 -0.04 2.02 1.93 1s4cA1 PRO 151 HG2 -0.05 0.02 0.11 -0.04 2.03 2.07 1s4cA1 PRO 151 HG3 -0.38 0.09 0.09 -0.04 2.03 1.78 1s4cA1 PRO 151 HD2 0.01 0.01 0.14 -0.04 3.68 3.80 1s4cA1 PRO 151 HD3 0.13 0.34 0.17 -0.04 3.65 4.25 1s4cA1 VAL 152 H -0.03 0.63 0.39 -0.55 8.24 8.67 1s4cA1 VAL 152 HA 0.08 0.08 0.35 -0.75 4.13 3.89 1s4cA1 VAL 152 HB 0.08 0.01 -0.10 -0.04 2.12 2.06 1s4cA1 VAL 152 HG13 0.21 0.00 0.02 -0.04 0.97 1.16 1s4cA1 VAL 152 HG23 0.07 0.03 0.01 -0.04 0.95 1.02 1s4cA1 LYS 153 H -0.03 0.11 -0.20 -0.55 8.42 7.74 1s4cA1 LYS 153 HA 0.01 0.13 0.47 -0.75 4.32 4.18 1s4cA1 LYS 153 HB2 -0.00 0.03 0.11 -0.04 1.87 1.96 1s4cA1 LYS 153 HB3 -0.01 -0.00 0.10 -0.04 1.79 1.84 1s4cA1 LYS 153 HG2 -0.05 -0.08 -0.05 -0.04 1.46 1.24 1s4cA1 LYS 153 HG3 -0.02 0.03 -0.21 -0.04 1.46 1.22 1s4cA1 LYS 153 HD2 -0.01 0.00 -0.01 -0.04 1.69 1.63 1s4cA1 LYS 153 HD3 -0.02 0.00 0.03 -0.04 1.68 1.64 1s4cA1 LYS 153 HE2 -0.03 0.00 0.01 -0.04 2.99 2.93 1s4cA1 LYS 153 HE3 -0.09 -0.01 0.02 -0.04 2.99 2.88 1s4cA1 LEU 154 H 0.00 0.40 -0.62 -0.55 8.37 7.60 1s4cA1 LEU 154 HA 0.01 0.12 0.67 -0.75 4.35 4.40 1s4cA1 LEU 154 HB2 0.01 0.23 0.02 -0.04 1.64 1.86 1s4cA1 LEU 154 HB3 0.01 -0.11 0.08 -0.04 1.64 1.59 1s4cA1 LEU 154 HG -0.01 -0.03 -0.03 -0.04 1.64 1.53 1s4cA1 LEU 154 HD13 0.01 -0.02 -0.00 -0.04 0.93 0.87 1s4cA1 LEU 154 HD23 0.00 0.01 -0.06 -0.04 0.89 0.79 1s4cA1 ILE 155 H 0.04 0.72 -0.39 -0.55 8.25 8.07 1s4cA1 ILE 155 HA 0.05 0.02 0.46 -0.75 4.18 3.95 1s4cA1 ILE 155 HB 0.05 0.13 0.12 -0.04 1.89 2.16 1s4cA1 ILE 155 HG12 0.11 -0.03 -0.03 -0.04 1.49 1.50 1s4cA1 ILE 155 HG13 0.21 0.01 0.04 -0.04 1.21 1.44 1s4cA1 ILE 155 HG23 0.04 -0.02 0.06 -0.04 0.93 0.97 1s4cA1 ILE 155 HD13 0.17 -0.02 -0.06 -0.04 0.88 0.93