============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. TYR 10 0.840 -16.552 9.272 -8.971 -99.200 -91.000 PHE 17 1.000 -25.983 3.874 -7.458 -99.200 -91.000 TYR 23 0.840 -19.848 -9.254 -2.131 -99.200 -91.000 HIS 25 0.900 -22.715 -1.755 -10.963 -99.200 -91.000 TRP 26 1.040 -24.659 -3.076 -1.288 -99.200 -91.000 TRP6 26 1.020 -24.766 -5.433 -1.314 -99.200 -91.000 TYR 45 0.840 10.284 -3.029 5.429 -99.200 -91.000 PHE 48 1.000 6.569 4.225 18.115 -99.200 -91.000 PHE 49 1.000 13.779 7.894 14.245 -99.200 -91.000 PHE 50 1.000 11.868 2.547 23.059 -99.200 -91.000 HIS 53 0.900 6.000 6.677 22.491 -99.200 -91.000 PHE 57 1.000 7.523 8.195 4.721 -99.200 -91.000 PHE 64 1.000 22.147 2.169 8.057 -99.200 -91.000 TYR 66 0.840 19.363 -4.573 18.312 -99.200 -91.000 PHE 73 1.000 26.426 2.748 14.421 -99.200 -91.000 PHE 82 1.000 21.805 8.015 20.715 -99.200 -91.000 TRP 87 1.040 19.917 1.196 30.985 -99.200 -91.000 TRP6 87 1.020 22.243 0.804 30.938 -99.200 -91.000 TYR 100 0.840 6.397 -11.379 20.917 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2nluA4 MET 1 HA -0.00 -0.01 0.10 -0.75 4.52 3.85 2nluA4 MET 1 HB2 -0.00 -0.02 -0.04 -0.04 2.15 2.05 2nluA4 MET 1 HB3 -0.00 -0.02 0.04 -0.04 2.03 2.01 2nluA4 MET 1 HG2 -0.00 0.00 0.03 -0.04 2.63 2.62 2nluA4 MET 1 HG3 -0.00 -0.00 0.02 -0.04 2.56 2.54 2nluA4 MET 1 HE3 -0.00 -0.00 -0.01 -0.04 2.10 2.04 2nluA4 SER 2 H -0.00 0.27 0.02 -0.55 8.46 8.20 2nluA4 SER 2 HA -0.00 0.04 0.65 -0.75 4.49 4.42 2nluA4 SER 2 HB2 -0.00 -0.01 0.06 -0.04 3.95 3.96 2nluA4 SER 2 HB3 -0.00 0.01 0.12 -0.04 3.93 4.01 2nluA4 ARG 3 H -0.00 0.18 0.17 -0.55 8.46 8.25 2nluA4 ARG 3 HA -0.00 0.16 0.66 -0.75 4.34 4.40 2nluA4 ARG 3 HB2 -0.00 0.05 0.01 -0.04 1.90 1.92 2nluA4 ARG 3 HB3 -0.00 -0.05 0.13 -0.04 1.80 1.84 2nluA4 ARG 3 HG2 -0.00 0.00 -0.21 -0.04 1.67 1.41 2nluA4 ARG 3 HG3 -0.00 0.00 0.01 -0.04 1.67 1.64 2nluA4 ARG 3 HD2 0.00 0.01 -0.01 -0.04 3.22 3.18 2nluA4 ARG 3 HD3 0.00 -0.01 -0.02 -0.04 3.22 3.15 2nluA4 SER 4 H -0.01 0.06 0.06 -0.55 8.46 8.04 2nluA4 SER 4 HA -0.01 0.17 0.88 -0.75 4.49 4.78 2nluA4 SER 4 HB2 -0.01 -0.03 -0.02 -0.04 3.95 3.86 2nluA4 SER 4 HB3 -0.01 -0.05 0.07 -0.04 3.93 3.90 2nluA4 ASN 5 H -0.01 0.15 0.05 -0.55 8.53 8.18 2nluA4 ASN 5 HA -0.01 0.14 0.55 -0.75 4.76 4.69 2nluA4 ASN 5 HB2 -0.00 0.06 0.00 -0.04 2.88 2.90 2nluA4 ASN 5 HB3 -0.01 0.01 -0.04 -0.04 2.79 2.72 2nluA4 ASN 5 HD21 -0.00 0.05 -0.06 -0.04 7.03 6.97 2nluA4 ASN 5 HD22 -0.00 -0.01 0.01 -0.04 7.74 7.69 2nluA4 ARG 6 H -0.01 0.08 0.10 -0.55 8.46 8.08 2nluA4 ARG 6 HA -0.01 -0.00 0.35 -0.75 4.34 3.92 2nluA4 ARG 6 HB2 -0.01 0.24 0.06 -0.04 1.90 2.15 2nluA4 ARG 6 HB3 -0.01 -0.02 0.19 -0.04 1.80 1.92 2nluA4 ARG 6 HG2 -0.01 -0.00 0.04 -0.04 1.67 1.66 2nluA4 ARG 6 HG3 -0.01 -0.04 -0.12 -0.04 1.67 1.46 2nluA4 ARG 6 HD2 -0.01 0.04 -0.03 -0.04 3.22 3.19 2nluA4 ARG 6 HD3 -0.01 -0.00 0.01 -0.04 3.22 3.18 2nluA4 GLN 7 H -0.02 0.19 0.24 -0.55 8.47 8.33 2nluA4 GLN 7 HA -0.03 0.16 0.86 -0.75 4.36 4.60 2nluA4 GLN 7 HB2 -0.05 -0.07 -0.04 -0.04 2.15 1.95 2nluA4 GLN 7 HB3 -0.03 0.00 -0.11 -0.04 2.02 1.85 2nluA4 GLN 7 HG2 -0.02 -0.05 0.04 -0.04 2.40 2.33 2nluA4 GLN 7 HG3 -0.03 0.09 -0.21 -0.04 2.39 2.20 2nluA4 GLN 7 HE21 -0.01 -0.01 -0.06 -0.04 6.97 6.84 2nluA4 GLN 7 HE22 -0.02 0.04 -0.10 -0.04 7.69 7.57 2nluA4 LYS 8 H -0.07 0.04 0.10 -0.55 8.42 7.94 2nluA4 LYS 8 HA -0.05 0.23 0.90 -0.75 4.32 4.65 2nluA4 LYS 8 HB2 -0.10 -0.15 0.19 -0.04 1.87 1.77 2nluA4 LYS 8 HB3 -0.06 0.06 0.06 -0.04 1.79 1.81 2nluA4 LYS 8 HG2 -0.03 0.06 -0.11 -0.04 1.46 1.34 2nluA4 LYS 8 HG3 -0.04 -0.03 -0.09 -0.04 1.46 1.27 2nluA4 LYS 8 HD2 -0.04 -0.03 0.03 -0.04 1.69 1.61 2nluA4 LYS 8 HD3 -0.02 0.01 0.01 -0.04 1.68 1.63 2nluA4 LYS 8 HE2 -0.01 -0.01 0.02 -0.04 2.99 2.94 2nluA4 LYS 8 HE3 -0.02 0.00 0.00 -0.04 2.99 2.94 2nluA4 GLU 9 H -0.19 0.00 0.13 -0.55 8.60 8.00 2nluA4 GLU 9 HA -0.52 0.02 0.29 -0.75 4.29 3.33 2nluA4 GLU 9 HB2 -0.10 0.23 -0.27 -0.04 2.09 1.91 2nluA4 GLU 9 HB3 -0.14 -0.09 0.10 -0.04 1.99 1.82 2nluA4 GLU 9 HG2 -0.09 -0.13 -0.37 -0.04 2.34 1.72 2nluA4 GLU 9 HG3 -0.06 0.05 -0.12 -0.04 2.34 2.17 2nluA4 TYR 10 H -0.14 0.14 0.07 -0.55 8.29 7.82 2nluA4 TYR 10 HA 0.01 0.19 0.91 -0.75 4.56 4.93 2nluA4 TYR 10 HB2 0.01 -0.03 0.06 -0.04 3.06 3.07 2nluA4 TYR 10 HB3 0.02 0.04 -0.06 -0.04 2.98 2.93 2nluA4 TYR 10 HD2 0.02 0.04 -0.05 -0.04 7.15 7.12 2nluA4 TYR 10 HE2 0.04 0.01 -0.05 -0.04 6.85 6.81 2nluA4 LYS 11 H 0.08 0.19 0.05 -0.55 8.42 8.19 2nluA4 LYS 11 HA 0.04 0.07 0.48 -0.75 4.32 4.16 2nluA4 LYS 11 HB2 0.03 -0.00 0.03 -0.04 1.87 1.89 2nluA4 LYS 11 HB3 0.02 0.04 0.01 -0.04 1.79 1.82 2nluA4 LYS 11 HG2 0.00 0.01 -0.10 -0.04 1.46 1.33 2nluA4 LYS 11 HG3 0.01 0.04 -0.06 -0.04 1.46 1.41 2nluA4 LYS 11 HD2 0.01 -0.02 -0.01 -0.04 1.69 1.62 2nluA4 LYS 11 HD3 0.00 -0.02 -0.01 -0.04 1.68 1.61 2nluA4 LYS 11 HE2 -0.01 0.05 -0.01 -0.04 2.99 2.97 2nluA4 LYS 11 HE3 -0.01 0.04 0.01 -0.04 2.99 2.98 2nluA4 CYS 12 H 0.03 0.12 0.13 -0.55 8.50 8.22 2nluA4 CYS 12 HA 0.02 0.04 0.11 -0.75 4.58 4.00 2nluA4 CYS 12 HB2 0.01 0.05 0.11 -0.04 2.97 3.10 2nluA4 CYS 12 HB3 0.01 -0.15 0.19 -0.04 2.97 2.98 2nluA4 GLY 13 H 0.01 0.77 0.41 -0.55 8.43 9.07 2nluA4 GLY 13 HA2 0.00 -0.03 0.41 -0.51 4.01 3.88 2nluA4 GLY 13 HA3 0.01 0.16 0.92 -0.51 4.01 4.59 2nluA4 ASP 14 H 0.03 0.30 0.18 -0.55 8.40 8.36 2nluA4 ASP 14 HA 0.02 0.15 0.70 -0.75 4.63 4.75 2nluA4 ASP 14 HB2 0.05 0.15 0.10 -0.04 2.71 2.98 2nluA4 ASP 14 HB3 0.07 -0.06 -0.03 -0.04 2.70 2.64 2nluA4 LEU 15 H 0.01 0.19 0.21 -0.55 8.37 8.23 2nluA4 LEU 15 HA -0.05 0.20 0.97 -0.75 4.35 4.71 2nluA4 LEU 15 HB2 -0.03 0.02 -0.07 -0.04 1.64 1.52 2nluA4 LEU 15 HB3 -0.04 -0.02 0.08 -0.04 1.64 1.61 2nluA4 LEU 15 HG -0.07 -0.01 -0.07 -0.04 1.64 1.44 2nluA4 LEU 15 HD13 -0.20 0.01 -0.23 -0.04 0.93 0.48 2nluA4 LEU 15 HD23 -0.08 0.03 -0.19 -0.04 0.89 0.61 2nluA4 VAL 16 H -0.10 0.65 0.32 -0.55 8.24 8.55 2nluA4 VAL 16 HA -0.06 0.12 0.67 -0.75 4.13 4.09 2nluA4 VAL 16 HB -0.14 0.00 0.02 -0.04 2.12 1.95 2nluA4 VAL 16 HG13 -0.19 0.00 -0.12 -0.04 0.97 0.63 2nluA4 VAL 16 HG23 -0.16 -0.02 -0.24 -0.04 0.95 0.49 2nluA4 PHE 17 H 0.20 0.15 0.11 -0.55 8.34 8.24 2nluA4 PHE 17 HA 0.06 0.18 0.70 -0.75 4.62 4.82 2nluA4 PHE 17 HB2 0.05 -0.04 0.12 -0.04 3.15 3.24 2nluA4 PHE 17 HB3 0.13 0.03 -0.14 -0.04 3.06 3.04 2nluA4 PHE 17 HD2 0.03 0.06 -0.10 -0.04 7.28 7.23 2nluA4 PHE 17 HE2 -0.00 0.01 -0.04 -0.04 7.38 7.32 2nluA4 PHE 17 HZ -0.00 -0.01 -0.04 -0.04 7.32 7.23 2nluA4 ALA 18 H 0.13 0.82 0.27 -0.55 8.40 9.08 2nluA4 ALA 18 HA 0.04 0.12 0.87 -0.75 4.34 4.62 2nluA4 ALA 18 HB3 0.01 0.02 -0.02 -0.04 1.41 1.37 2nluA4 LYS 19 H -0.01 0.17 0.15 -0.55 8.42 8.18 2nluA4 LYS 19 HA -0.04 0.37 0.93 -0.75 4.32 4.82 2nluA4 LYS 19 HB2 -0.28 0.09 -0.01 -0.04 1.87 1.64 2nluA4 LYS 19 HB3 -0.61 -0.04 -0.12 -0.04 1.79 0.98 2nluA4 LYS 19 HG2 -0.05 -0.04 0.09 -0.04 1.46 1.42 2nluA4 LYS 19 HG3 -0.05 -0.01 -0.09 -0.04 1.46 1.27 2nluA4 LYS 19 HD2 -0.09 0.02 -0.07 -0.04 1.69 1.51 2nluA4 LYS 19 HD3 -0.01 -0.00 -0.04 -0.04 1.68 1.59 2nluA4 LYS 19 HE2 0.03 -0.01 -0.03 -0.04 2.99 2.94 2nluA4 LYS 19 HE3 0.02 -0.01 -0.01 -0.04 2.99 2.95 2nluA4 MET 20 H 0.10 0.51 0.18 -0.55 8.47 8.71 2nluA4 MET 20 HA 0.03 0.17 0.94 -0.75 4.52 4.90 2nluA4 MET 20 HB2 -0.03 0.01 -0.07 -0.04 2.15 2.02 2nluA4 MET 20 HB3 0.19 -0.00 -0.03 -0.04 2.03 2.15 2nluA4 MET 20 HG2 0.12 0.07 0.04 -0.04 2.63 2.82 2nluA4 MET 20 HG3 -0.01 -0.01 0.10 -0.04 2.56 2.59 2nluA4 MET 20 HE3 -0.04 -0.00 0.01 -0.04 2.10 2.03 2nluA4 LYS 21 H 0.06 0.15 0.12 -0.55 8.42 8.20 2nluA4 LYS 21 HA 0.05 0.04 0.56 -0.75 4.32 4.21 2nluA4 LYS 21 HB2 0.03 0.02 0.14 -0.04 1.87 2.02 2nluA4 LYS 21 HB3 0.06 0.01 0.18 -0.04 1.79 2.00 2nluA4 LYS 21 HG2 0.02 0.00 0.01 -0.04 1.46 1.45 2nluA4 LYS 21 HG3 0.03 0.03 -0.19 -0.04 1.46 1.28 2nluA4 LYS 21 HD2 0.02 -0.05 0.09 -0.04 1.69 1.71 2nluA4 LYS 21 HD3 0.02 0.01 0.02 -0.04 1.68 1.68 2nluA4 LYS 21 HE2 0.01 0.01 -0.04 -0.04 2.99 2.93 2nluA4 LYS 21 HE3 0.01 -0.00 -0.00 -0.04 2.99 2.96 2nluA4 GLY 22 H 0.03 0.17 0.22 -0.55 8.43 8.31 2nluA4 GLY 22 HA2 -0.06 -0.02 0.34 -0.51 4.01 3.76 2nluA4 GLY 22 HA3 -0.11 0.14 0.64 -0.51 4.01 4.17 2nluA4 TYR 23 H 0.17 0.50 -0.43 -0.55 8.29 7.98 2nluA4 TYR 23 HA 0.19 0.20 0.96 -0.75 4.56 5.15 2nluA4 TYR 23 HB2 0.08 -0.14 0.01 -0.04 3.06 2.96 2nluA4 TYR 23 HB3 0.30 0.07 -0.01 -0.04 2.98 3.29 2nluA4 TYR 23 HD2 0.13 0.03 -0.17 -0.04 7.15 7.10 2nluA4 TYR 23 HE2 -0.02 -0.01 -0.04 -0.04 6.85 6.74 2nluA4 PRO 24 HA 0.09 0.05 0.33 -0.51 4.44 4.40 2nluA4 PRO 24 HB2 -0.06 0.08 -0.08 -0.04 2.28 2.18 2nluA4 PRO 24 HB3 0.03 -0.00 0.12 -0.04 2.02 2.13 2nluA4 PRO 24 HG2 -0.08 0.04 0.04 -0.04 2.03 1.99 2nluA4 PRO 24 HG3 0.02 0.03 0.05 -0.04 2.03 2.10 2nluA4 PRO 24 HD2 0.47 0.10 0.13 -0.04 3.68 4.34 2nluA4 PRO 24 HD3 0.16 0.24 0.24 -0.04 3.65 4.24 2nluA4 HIS 25 H 0.25 0.08 0.10 -0.55 8.41 8.29 2nluA4 HIS 25 HA 0.18 0.30 0.50 -0.75 4.63 4.86 2nluA4 HIS 25 HB2 0.04 -0.04 0.17 -0.04 3.26 3.39 2nluA4 HIS 25 HB3 0.17 -0.00 -0.06 -0.04 3.20 3.25 2nluA4 HIS 25 HD2 0.02 -0.05 0.05 -0.04 6.97 6.94 2nluA4 HIS 25 HE1 0.02 -0.00 -0.05 -0.04 7.75 7.67 2nluA4 TRP 26 H 0.33 0.81 0.45 -0.55 7.97 9.02 2nluA4 TRP 26 HA 0.09 0.13 0.65 -0.75 4.62 4.73 2nluA4 TRP 26 HB2 0.05 0.12 0.01 -0.04 3.23 3.36 2nluA4 TRP 26 HB3 -0.01 -0.03 -0.07 -0.04 3.23 3.08 2nluA4 TRP 26 HD1 -0.01 0.13 0.05 -0.04 7.22 7.34 2nluA4 TRP 26 HE1 0.01 -0.03 0.01 -0.04 10.20 10.15 2nluA4 TRP 26 HE3 0.15 0.05 -0.10 -0.04 7.59 7.65 2nluA4 TRP 26 HZ2 0.04 -0.02 -0.01 -0.04 7.44 7.41 2nluA4 TRP 26 HZ3 0.28 -0.00 0.01 -0.04 7.13 7.37 2nluA4 TRP 26 HH2 0.10 -0.02 -0.01 -0.04 7.19 7.23 2nluA4 PRO 27 HA -0.24 0.18 0.62 -0.51 4.44 4.49 2nluA4 PRO 27 HB2 -0.03 0.01 0.04 -0.04 2.28 2.26 2nluA4 PRO 27 HB3 -0.24 0.01 0.09 -0.04 2.02 1.84 2nluA4 PRO 27 HG2 0.26 0.01 0.15 -0.04 2.03 2.42 2nluA4 PRO 27 HG3 0.01 0.03 0.10 -0.04 2.03 2.13 2nluA4 PRO 27 HD2 0.11 0.07 0.26 -0.04 3.68 4.08 2nluA4 PRO 27 HD3 0.00 0.16 0.19 -0.04 3.65 3.96 2nluA4 ALA 28 H -0.07 0.79 0.51 -0.55 8.40 9.08 2nluA4 ALA 28 HA -0.04 0.13 0.89 -0.75 4.34 4.57 2nluA4 ALA 28 HB3 -0.03 0.01 -0.05 -0.04 1.41 1.29 2nluA4 ARG 29 H -0.05 0.13 0.15 -0.55 8.46 8.14 2nluA4 ARG 29 HA -0.04 0.20 0.84 -0.75 4.34 4.58 2nluA4 ARG 29 HB2 -0.03 -0.05 0.06 -0.04 1.90 1.84 2nluA4 ARG 29 HB3 -0.02 0.09 -0.01 -0.04 1.80 1.82 2nluA4 ARG 29 HG2 -0.03 0.03 -0.10 -0.04 1.67 1.53 2nluA4 ARG 29 HG3 -0.04 -0.05 -0.05 -0.04 1.67 1.49 2nluA4 ARG 29 HD2 -0.02 0.06 -0.06 -0.04 3.22 3.16 2nluA4 ARG 29 HD3 -0.02 -0.01 -0.05 -0.04 3.22 3.09 2nluA4 ILE 30 H -0.02 0.71 0.26 -0.55 8.25 8.66 2nluA4 ILE 30 HA -0.01 0.15 0.73 -0.75 4.18 4.29 2nluA4 ILE 30 HB 0.01 0.05 -0.07 -0.04 1.89 1.84 2nluA4 ILE 30 HG12 -0.04 0.03 -0.19 -0.04 1.49 1.24 2nluA4 ILE 30 HG13 0.04 -0.03 -0.15 -0.04 1.21 1.03 2nluA4 ILE 30 HG23 0.06 -0.05 -0.54 -0.04 0.93 0.36 2nluA4 ILE 30 HD13 0.03 -0.00 -0.03 -0.04 0.88 0.84 2nluA4 ASP 31 H -0.00 0.32 0.19 -0.55 8.40 8.36 2nluA4 ASP 31 HA 0.01 -0.03 0.45 -0.75 4.63 4.31 2nluA4 ASP 31 HB2 -0.01 0.10 -0.10 -0.04 2.71 2.67 2nluA4 ASP 31 HB3 -0.01 0.01 -0.05 -0.04 2.70 2.61 2nluA4 GLU 32 H 0.00 0.28 0.18 -0.55 8.60 8.51 2nluA4 GLU 32 HA -0.01 0.09 0.46 -0.75 4.29 4.08 2nluA4 GLU 32 HB2 0.01 0.15 -0.03 -0.04 2.09 2.18 2nluA4 GLU 32 HB3 0.01 -0.04 -0.07 -0.04 1.99 1.85 2nluA4 GLU 32 HG2 0.00 -0.00 -0.08 -0.04 2.34 2.23 2nluA4 GLU 32 HG3 -0.00 0.00 -0.31 -0.04 2.34 1.98 2nluA4 MET 33 H -0.01 0.20 0.01 -0.55 8.47 8.12 2nluA4 MET 33 HA -0.01 0.21 0.79 -0.75 4.52 4.75 2nluA4 MET 33 HB2 -0.01 0.01 -0.15 -0.04 2.15 1.96 2nluA4 MET 33 HB3 -0.01 -0.04 0.05 -0.04 2.03 1.99 2nluA4 MET 33 HG2 -0.01 0.15 -0.31 -0.04 2.63 2.42 2nluA4 MET 33 HG3 -0.00 0.01 -0.00 -0.04 2.56 2.52 2nluA4 MET 33 HE3 -0.01 -0.01 -0.06 -0.04 2.10 1.97 2nluA4 PRO 34 HA -0.02 -0.04 0.30 -0.51 4.44 4.17 2nluA4 PRO 34 HB2 -0.01 -0.09 -0.62 -0.04 2.28 1.52 2nluA4 PRO 34 HB3 -0.01 0.02 -0.21 -0.04 2.02 1.78 2nluA4 PRO 34 HG2 -0.00 -0.00 -0.02 -0.04 2.03 1.97 2nluA4 PRO 34 HG3 -0.00 0.11 -0.02 -0.04 2.03 2.08 2nluA4 PRO 34 HD2 -0.00 0.15 0.16 -0.04 3.68 3.94 2nluA4 PRO 34 HD3 -0.00 0.11 -0.06 -0.04 3.65 3.66 2nluA4 GLU 35 H -0.04 -0.01 0.10 -0.55 8.60 8.10 2nluA4 GLU 35 HA -0.06 0.10 0.32 -0.75 4.29 3.90 2nluA4 GLU 35 HB2 -0.10 -0.08 0.25 -0.04 2.09 2.12 2nluA4 GLU 35 HB3 -0.18 0.05 0.09 -0.04 1.99 1.91 2nluA4 GLU 35 HG2 -0.07 -0.24 0.13 -0.04 2.34 2.12 2nluA4 GLU 35 HG3 -0.14 0.25 -0.13 -0.04 2.34 2.28 2nluA4 ALA 36 H -0.03 0.43 -0.17 -0.55 8.40 8.09 2nluA4 ALA 36 HA 0.01 0.12 0.44 -0.75 4.34 4.15 2nluA4 ALA 36 HB3 0.03 0.03 0.06 -0.04 1.41 1.50 2nluA4 ALA 37 H 0.00 0.25 -0.08 -0.55 8.40 8.03 2nluA4 ALA 37 HA 0.00 0.04 0.36 -0.75 4.34 3.99 2nluA4 ALA 37 HB3 0.01 0.06 0.11 -0.04 1.41 1.54 2nluA4 VAL 38 H 0.00 0.79 -0.11 -0.55 8.24 8.37 2nluA4 VAL 38 HA -0.01 0.21 0.82 -0.75 4.13 4.40 2nluA4 VAL 38 HB 0.00 0.04 -0.02 -0.04 2.12 2.10 2nluA4 VAL 38 HG13 0.00 0.02 -0.07 -0.04 0.97 0.88 2nluA4 VAL 38 HG23 -0.00 0.01 -0.05 -0.04 0.95 0.87 2nluA4 LYS 39 H -0.01 0.24 0.03 -0.55 8.42 8.12 2nluA4 LYS 39 HA -0.04 -0.25 0.81 -0.75 4.32 4.08 2nluA4 LYS 39 HB2 -0.02 0.00 0.09 -0.04 1.87 1.90 2nluA4 LYS 39 HB3 -0.02 0.05 0.22 -0.04 1.79 2.00 2nluA4 LYS 39 HG2 -0.04 0.04 -0.06 -0.04 1.46 1.36 2nluA4 LYS 39 HG3 -0.04 0.01 0.07 -0.04 1.46 1.46 2nluA4 LYS 39 HD2 -0.02 -0.03 -0.04 -0.04 1.69 1.56 2nluA4 LYS 39 HD3 -0.02 0.01 0.01 -0.04 1.68 1.64 2nluA4 LYS 39 HE2 -0.02 0.00 -0.01 -0.04 2.99 2.92 2nluA4 LYS 39 HE3 -0.04 0.01 -0.03 -0.04 2.99 2.90 2nluA4 SER 40 H -0.06 0.31 0.04 -0.55 8.46 8.21 2nluA4 SER 40 HA -0.03 0.09 0.54 -0.75 4.49 4.34 2nluA4 SER 40 HB2 -0.00 0.00 -0.04 -0.04 3.95 3.87 2nluA4 SER 40 HB3 -0.01 -0.00 -0.04 -0.04 3.93 3.84 2nluA4 THR 41 H -0.04 0.30 0.15 -0.55 8.28 8.14 2nluA4 THR 41 HA -0.08 0.04 0.40 -0.75 4.39 4.00 2nluA4 THR 41 HB -0.07 0.01 -0.06 -0.04 4.32 4.16 2nluA4 THR 41 HG23 -0.07 -0.00 -0.16 -0.04 1.22 0.95 2nluA4 ALA 42 H -0.01 0.14 -0.19 -0.55 8.40 7.79 2nluA4 ALA 42 HA -0.02 0.16 0.37 -0.75 4.34 4.09 2nluA4 ALA 42 HB3 0.00 0.01 0.08 -0.04 1.41 1.46 2nluA4 ASN 43 H 0.03 0.15 0.07 -0.55 8.53 8.23 2nluA4 ASN 43 HA -0.00 0.17 0.81 -0.75 4.76 4.97 2nluA4 ASN 43 HB2 0.06 -0.01 0.22 -0.04 2.88 3.10 2nluA4 ASN 43 HB3 0.07 -0.03 0.12 -0.04 2.79 2.91 2nluA4 ASN 43 HD21 0.03 0.04 0.03 -0.04 7.03 7.08 2nluA4 ASN 43 HD22 0.04 -0.01 0.06 -0.04 7.74 7.78 2nluA4 LYS 44 H -0.10 0.37 0.07 -0.55 8.42 8.21 2nluA4 LYS 44 HA 0.13 0.19 0.83 -0.75 4.32 4.72 2nluA4 LYS 44 HB2 -0.00 -0.13 -0.32 -0.04 1.87 1.38 2nluA4 LYS 44 HB3 -0.07 0.03 -0.01 -0.04 1.79 1.71 2nluA4 LYS 44 HG2 0.04 -0.01 -0.30 -0.04 1.46 1.15 2nluA4 LYS 44 HG3 0.20 -0.00 -0.04 -0.04 1.46 1.58 2nluA4 LYS 44 HD2 -0.25 0.02 -0.07 -0.04 1.69 1.35 2nluA4 LYS 44 HD3 -0.25 -0.00 -0.04 -0.04 1.68 1.36 2nluA4 LYS 44 HE2 -0.09 -0.03 -0.07 -0.04 2.99 2.76 2nluA4 LYS 44 HE3 -0.07 -0.01 -0.10 -0.04 2.99 2.77 2nluA4 TYR 45 H 0.22 0.59 0.27 -0.55 8.29 8.81 2nluA4 TYR 45 HA 0.03 0.17 0.79 -0.75 4.56 4.80 2nluA4 TYR 45 HB2 0.01 0.09 -0.01 -0.04 3.06 3.11 2nluA4 TYR 45 HB3 0.01 0.03 -0.09 -0.04 2.98 2.88 2nluA4 TYR 45 HD2 -0.00 -0.02 -0.05 -0.04 7.15 7.03 2nluA4 TYR 45 HE2 -0.01 -0.02 0.00 -0.04 6.85 6.77 2nluA4 GLN 46 H 0.15 0.17 0.09 -0.55 8.47 8.33 2nluA4 GLN 46 HA 0.16 0.20 0.72 -0.75 4.36 4.69 2nluA4 GLN 46 HB2 0.07 0.01 0.06 -0.04 2.15 2.25 2nluA4 GLN 46 HB3 0.08 -0.02 0.19 -0.04 2.02 2.23 2nluA4 GLN 46 HG2 0.13 -0.06 -0.25 -0.04 2.40 2.17 2nluA4 GLN 46 HG3 0.13 0.08 -0.07 -0.04 2.39 2.49 2nluA4 GLN 46 HE21 0.03 -0.03 -0.09 -0.04 6.97 6.83 2nluA4 GLN 46 HE22 -0.04 0.02 -0.04 -0.04 7.69 7.59 2nluA4 VAL 47 H 0.18 0.60 0.32 -0.55 8.24 8.78 2nluA4 VAL 47 HA 0.08 0.13 0.78 -0.75 4.13 4.35 2nluA4 VAL 47 HB 0.14 -0.05 -0.08 -0.04 2.12 2.09 2nluA4 VAL 47 HG13 -0.07 -0.01 -0.21 -0.04 0.97 0.64 2nluA4 VAL 47 HG23 0.05 0.03 -0.19 -0.04 0.95 0.79 2nluA4 PHE 48 H 0.18 0.26 0.05 -0.55 8.34 8.28 2nluA4 PHE 48 HA 0.09 0.14 0.80 -0.75 4.62 4.90 2nluA4 PHE 48 HB2 0.02 0.02 -0.02 -0.04 3.15 3.13 2nluA4 PHE 48 HB3 0.01 -0.01 0.13 -0.04 3.06 3.14 2nluA4 PHE 48 HD2 0.04 -0.05 -0.19 -0.04 7.28 7.04 2nluA4 PHE 48 HE2 -0.14 0.02 -0.19 -0.04 7.38 7.02 2nluA4 PHE 48 HZ -1.01 0.06 -0.11 -0.04 7.32 6.22 2nluA4 PHE 49 H 0.11 0.55 0.29 -0.55 8.34 8.74 2nluA4 PHE 49 HA -0.06 0.01 0.49 -0.75 4.62 4.31 2nluA4 PHE 49 HB2 -0.13 0.27 0.23 -0.04 3.15 3.48 2nluA4 PHE 49 HB3 -0.11 -0.29 0.07 -0.04 3.06 2.69 2nluA4 PHE 49 HD2 -0.01 -0.01 -0.00 -0.04 7.28 7.22 2nluA4 PHE 49 HE2 0.02 0.02 -0.03 -0.04 7.38 7.35 2nluA4 PHE 49 HZ 0.03 0.04 -0.01 -0.04 7.32 7.33 2nluA4 PHE 50 H 0.02 0.19 0.29 -0.55 8.34 8.28 2nluA4 PHE 50 HA -0.19 0.16 0.44 -0.75 4.62 4.27 2nluA4 PHE 50 HB2 -0.05 0.10 0.14 -0.04 3.15 3.30 2nluA4 PHE 50 HB3 -0.04 -0.02 0.09 -0.04 3.06 3.05 2nluA4 PHE 50 HD2 0.07 -0.02 -0.05 -0.04 7.28 7.23 2nluA4 PHE 50 HE2 0.10 0.08 0.03 -0.04 7.38 7.54 2nluA4 PHE 50 HZ 0.09 0.03 -0.06 -0.04 7.32 7.34 2nluA4 GLY 51 H 0.15 0.01 -0.06 -0.55 8.43 7.98 2nluA4 GLY 51 HA2 0.02 0.24 0.54 -0.51 4.01 4.31 2nluA4 GLY 51 HA3 0.17 0.02 0.15 -0.51 4.01 3.84 2nluA4 THR 52 H 0.09 -0.02 -0.32 -0.55 8.28 7.49 2nluA4 THR 52 HA 0.01 0.22 0.88 -0.75 4.39 4.74 2nluA4 THR 52 HB -0.05 0.06 0.03 -0.04 4.32 4.33 2nluA4 THR 52 HG23 -0.03 -0.01 -0.10 -0.04 1.22 1.04 2nluA4 HIS 53 H -0.12 0.03 -0.24 -0.55 8.41 7.53 2nluA4 HIS 53 HA -0.46 0.08 0.29 -0.75 4.63 3.78 2nluA4 HIS 53 HB2 -0.11 -0.02 -0.23 -0.04 3.26 2.86 2nluA4 HIS 53 HB3 -0.03 0.12 0.23 -0.04 3.20 3.48 2nluA4 HIS 53 HD2 0.19 -0.02 0.12 -0.04 6.97 7.21 2nluA4 HIS 53 HE1 0.17 -0.01 -0.01 -0.04 7.75 7.86 2nluA4 GLU 54 H -0.24 0.14 -0.03 -0.55 8.60 7.92 2nluA4 GLU 54 HA 0.06 0.23 0.92 -0.75 4.29 4.75 2nluA4 GLU 54 HB2 -0.07 -0.11 -0.06 -0.04 2.09 1.81 2nluA4 GLU 54 HB3 -0.00 0.04 -0.05 -0.04 1.99 1.95 2nluA4 GLU 54 HG2 0.03 0.06 -0.12 -0.04 2.34 2.28 2nluA4 GLU 54 HG3 -0.00 0.18 -0.49 -0.04 2.34 1.98 2nluA4 THR 55 H 0.15 0.20 0.14 -0.55 8.28 8.22 2nluA4 THR 55 HA 0.31 0.08 0.78 -0.75 4.39 4.82 2nluA4 THR 55 HB 0.18 0.01 0.14 -0.04 4.32 4.61 2nluA4 THR 55 HG23 0.19 0.01 -0.15 -0.04 1.22 1.23 2nluA4 ALA 56 H 0.22 0.70 0.37 -0.55 8.40 9.15 2nluA4 ALA 56 HA 0.18 0.21 0.90 -0.75 4.34 4.87 2nluA4 ALA 56 HB3 0.07 -0.01 0.06 -0.04 1.41 1.49 2nluA4 PHE 57 H -0.14 0.22 0.21 -0.55 8.34 8.08 2nluA4 PHE 57 HA 0.09 0.25 1.12 -0.75 4.62 5.32 2nluA4 PHE 57 HB2 0.04 -0.00 0.05 -0.04 3.15 3.20 2nluA4 PHE 57 HB3 0.05 0.02 -0.10 -0.04 3.06 2.99 2nluA4 PHE 57 HD2 0.04 -0.00 -0.07 -0.04 7.28 7.20 2nluA4 PHE 57 HE2 0.02 0.00 0.00 -0.04 7.38 7.36 2nluA4 PHE 57 HZ 0.02 -0.00 0.01 -0.04 7.32 7.30 2nluA4 LEU 58 H 0.18 0.51 0.32 -0.55 8.37 8.84 2nluA4 LEU 58 HA -0.01 0.16 0.78 -0.75 4.35 4.52 2nluA4 LEU 58 HB2 0.03 -0.02 -0.10 -0.04 1.64 1.52 2nluA4 LEU 58 HB3 -0.00 0.02 0.04 -0.04 1.64 1.65 2nluA4 LEU 58 HG 0.01 -0.08 -0.48 -0.04 1.64 1.06 2nluA4 LEU 58 HD13 0.09 0.02 -0.08 -0.04 0.93 0.92 2nluA4 LEU 58 HD23 -0.06 0.03 0.11 -0.04 0.89 0.93 2nluA4 GLY 59 H 0.03 0.12 0.13 -0.55 8.43 8.17 2nluA4 GLY 59 HA2 0.17 0.20 0.70 -0.51 4.01 4.57 2nluA4 GLY 59 HA3 0.06 0.02 0.32 -0.51 4.01 3.90 2nluA4 PRO 60 HA -0.21 0.13 0.31 -0.51 4.44 4.16 2nluA4 PRO 60 HB2 -0.04 0.04 0.05 -0.04 2.28 2.29 2nluA4 PRO 60 HB3 -0.13 0.08 0.09 -0.04 2.02 2.02 2nluA4 PRO 60 HG2 0.13 0.07 0.08 -0.04 2.03 2.27 2nluA4 PRO 60 HG3 0.31 0.08 0.06 -0.04 2.03 2.44 2nluA4 PRO 60 HD2 0.08 0.08 0.18 -0.04 3.68 3.98 2nluA4 PRO 60 HD3 0.25 0.15 0.16 -0.04 3.65 4.17 2nluA4 LYS 61 H -0.05 0.10 -0.18 -0.55 8.42 7.73 2nluA4 LYS 61 HA -0.15 0.15 0.33 -0.75 4.32 3.90 2nluA4 LYS 61 HB2 -0.02 0.05 0.08 -0.04 1.87 1.94 2nluA4 LYS 61 HB3 -0.02 -0.01 0.07 -0.04 1.79 1.79 2nluA4 LYS 61 HG2 -0.01 -0.11 -0.03 -0.04 1.46 1.26 2nluA4 LYS 61 HG3 -0.03 0.06 -0.29 -0.04 1.46 1.16 2nluA4 LYS 61 HD2 0.02 0.03 -0.03 -0.04 1.69 1.67 2nluA4 LYS 61 HD3 0.01 -0.00 -0.00 -0.04 1.68 1.65 2nluA4 LYS 61 HE2 0.02 0.02 -0.02 -0.04 2.99 2.98 2nluA4 LYS 61 HE3 0.02 -0.04 -0.02 -0.04 2.99 2.92 2nluA4 ASP 62 H -0.17 0.25 -0.69 -0.55 8.40 7.24 2nluA4 ASP 62 HA -0.31 0.20 0.76 -0.75 4.63 4.53 2nluA4 ASP 62 HB2 -0.06 -0.04 0.07 -0.04 2.71 2.64 2nluA4 ASP 62 HB3 -0.03 0.00 0.14 -0.04 2.70 2.78 2nluA4 LEU 63 H -0.41 0.37 -0.34 -0.55 8.37 7.45 2nluA4 LEU 63 HA -0.21 0.11 0.87 -0.75 4.35 4.37 2nluA4 LEU 63 HB2 -0.16 -0.01 -0.14 -0.04 1.64 1.29 2nluA4 LEU 63 HB3 -0.23 0.05 0.09 -0.04 1.64 1.51 2nluA4 LEU 63 HG -0.14 -0.01 -0.23 -0.04 1.64 1.22 2nluA4 LEU 63 HD13 -0.12 -0.01 -0.04 -0.04 0.93 0.72 2nluA4 LEU 63 HD23 -0.17 -0.01 -0.12 -0.04 0.89 0.56 2nluA4 PHE 64 H 0.05 0.15 -0.00 -0.55 8.34 7.98 2nluA4 PHE 64 HA -0.02 0.26 0.70 -0.75 4.62 4.81 2nluA4 PHE 64 HB2 0.07 -0.05 0.03 -0.04 3.15 3.16 2nluA4 PHE 64 HB3 0.01 0.05 -0.09 -0.04 3.06 2.99 2nluA4 PHE 64 HD2 0.05 -0.01 -0.09 -0.04 7.28 7.19 2nluA4 PHE 64 HE2 0.05 -0.01 -0.04 -0.04 7.38 7.33 2nluA4 PHE 64 HZ 0.04 -0.02 0.01 -0.04 7.32 7.31 2nluA4 PRO 65 HA 0.03 0.03 0.39 -0.51 4.44 4.38 2nluA4 PRO 65 HB2 0.03 -0.05 0.06 -0.04 2.28 2.28 2nluA4 PRO 65 HB3 0.04 0.03 0.09 -0.04 2.02 2.13 2nluA4 PRO 65 HG2 0.01 0.06 0.08 -0.04 2.03 2.13 2nluA4 PRO 65 HG3 -0.03 0.08 0.08 -0.04 2.03 2.12 2nluA4 PRO 65 HD2 0.09 0.09 0.19 -0.04 3.68 4.02 2nluA4 PRO 65 HD3 -0.03 0.44 0.31 -0.04 3.65 4.33 2nluA4 TYR 66 H 0.33 0.22 0.23 -0.55 8.29 8.52 2nluA4 TYR 66 HA -0.11 0.12 0.50 -0.75 4.56 4.31 2nluA4 TYR 66 HB2 -0.07 -0.01 0.16 -0.04 3.06 3.10 2nluA4 TYR 66 HB3 -0.05 0.12 0.15 -0.04 2.98 3.16 2nluA4 TYR 66 HD2 -0.07 -0.17 0.12 -0.04 7.15 6.99 2nluA4 TYR 66 HE2 -0.08 0.04 -0.00 -0.04 6.85 6.77 2nluA4 GLU 67 H 0.20 0.11 -0.12 -0.55 8.60 8.25 2nluA4 GLU 67 HA -0.28 0.13 0.46 -0.75 4.29 3.84 2nluA4 GLU 67 HB2 -0.02 -0.00 0.00 -0.04 2.09 2.03 2nluA4 GLU 67 HB3 -0.10 0.07 0.09 -0.04 1.99 2.01 2nluA4 GLU 67 HG2 -0.12 -0.10 0.05 -0.04 2.34 2.13 2nluA4 GLU 67 HG3 -0.04 0.06 0.03 -0.04 2.34 2.34 2nluA4 GLU 68 H -0.04 0.17 -0.80 -0.55 8.60 7.38 2nluA4 GLU 68 HA -0.08 0.21 0.80 -0.75 4.29 4.46 2nluA4 GLU 68 HB2 -0.02 0.16 0.00 -0.04 2.09 2.19 2nluA4 GLU 68 HB3 -0.04 0.01 0.12 -0.04 1.99 2.03 2nluA4 GLU 68 HG2 -0.02 -0.15 -0.28 -0.04 2.34 1.84 2nluA4 GLU 68 HG3 -0.00 0.01 -0.03 -0.04 2.34 2.28 2nluA4 SER 69 H -0.17 0.17 -0.19 -0.55 8.46 7.73 2nluA4 SER 69 HA -0.50 0.22 0.95 -0.75 4.49 4.41 2nluA4 SER 69 HB2 -1.84 -0.03 -0.04 -0.04 3.95 2.00 2nluA4 SER 69 HB3 -0.48 0.10 -0.27 -0.04 3.93 3.23 2nluA4 LYS 70 H -0.16 0.61 0.37 -0.55 8.42 8.69 2nluA4 LYS 70 HA 0.01 0.02 0.23 -0.75 4.32 3.83 2nluA4 LYS 70 HB2 0.02 0.03 0.09 -0.04 1.87 1.97 2nluA4 LYS 70 HB3 0.06 -0.08 0.18 -0.04 1.79 1.91 2nluA4 LYS 70 HG2 -0.23 0.26 0.04 -0.04 1.46 1.50 2nluA4 LYS 70 HG3 -0.13 0.03 -0.26 -0.04 1.46 1.07 2nluA4 LYS 70 HD2 -0.10 0.03 -0.04 -0.04 1.69 1.54 2nluA4 LYS 70 HD3 -0.35 -0.10 -0.05 -0.04 1.68 1.14 2nluA4 LYS 70 HE2 -0.56 0.01 -0.05 -0.04 2.99 2.35 2nluA4 LYS 70 HE3 -0.56 -0.03 -0.12 -0.04 2.99 2.24 2nluA4 GLU 71 H -0.12 0.08 -0.51 -0.55 8.60 7.50 2nluA4 GLU 71 HA -0.03 0.12 0.56 -0.75 4.29 4.19 2nluA4 GLU 71 HB2 -0.03 0.04 -0.00 -0.04 2.09 2.05 2nluA4 GLU 71 HB3 -0.07 0.01 0.02 -0.04 1.99 1.90 2nluA4 GLU 71 HG2 -0.11 -0.05 -0.23 -0.04 2.34 1.91 2nluA4 GLU 71 HG3 -0.07 0.02 -0.14 -0.04 2.34 2.12 2nluA4 LYS 72 H -0.06 0.44 -0.11 -0.55 8.42 8.13 2nluA4 LYS 72 HA 0.09 0.18 0.67 -0.75 4.32 4.51 2nluA4 LYS 72 HB2 0.24 0.05 0.04 -0.04 1.87 2.16 2nluA4 LYS 72 HB3 0.16 -0.01 0.05 -0.04 1.79 1.95 2nluA4 LYS 72 HG2 0.02 0.01 -0.10 -0.04 1.46 1.35 2nluA4 LYS 72 HG3 -0.06 -0.08 -0.02 -0.04 1.46 1.26 2nluA4 LYS 72 HD2 0.01 0.02 0.04 -0.04 1.69 1.72 2nluA4 LYS 72 HD3 0.05 -0.02 -0.00 -0.04 1.68 1.67 2nluA4 LYS 72 HE2 -0.08 0.07 -0.01 -0.04 2.99 2.93 2nluA4 LYS 72 HE3 -0.02 -0.01 0.02 -0.04 2.99 2.94 2nluA4 PHE 73 H 0.17 0.35 0.07 -0.55 8.34 8.37 2nluA4 PHE 73 HA 0.06 0.15 0.53 -0.75 4.62 4.61 2nluA4 PHE 73 HB2 0.05 -0.09 -0.14 -0.04 3.15 2.93 2nluA4 PHE 73 HB3 0.09 -0.02 0.04 -0.04 3.06 3.13 2nluA4 PHE 73 HD2 0.03 -0.08 -0.30 -0.04 7.28 6.89 2nluA4 PHE 73 HE2 -0.07 0.00 -0.06 -0.04 7.38 7.22 2nluA4 PHE 73 HZ -0.16 0.01 -0.04 -0.04 7.32 7.10 2nluA4 GLY 74 H 0.14 0.15 -0.51 -0.55 8.43 7.66 2nluA4 GLY 74 HA2 0.09 -0.07 0.48 -0.51 4.01 4.00 2nluA4 GLY 74 HA3 0.07 0.12 0.34 -0.51 4.01 4.03 2nluA4 LYS 75 H 0.13 0.22 0.10 -0.55 8.42 8.31 2nluA4 LYS 75 HA 0.10 0.16 0.68 -0.75 4.32 4.51 2nluA4 LYS 75 HB2 0.10 -0.05 -0.05 -0.04 1.87 1.83 2nluA4 LYS 75 HB3 0.10 0.12 -0.24 -0.04 1.79 1.73 2nluA4 LYS 75 HG2 0.17 0.23 -0.18 -0.04 1.46 1.64 2nluA4 LYS 75 HG3 0.21 -0.11 0.11 -0.04 1.46 1.64 2nluA4 LYS 75 HD2 0.06 -0.06 -0.05 -0.04 1.69 1.60 2nluA4 LYS 75 HD3 0.07 0.08 -0.09 -0.04 1.68 1.70 2nluA4 LYS 75 HE2 0.05 0.05 0.01 -0.04 2.99 3.05 2nluA4 LYS 75 HE3 0.04 -0.07 -0.00 -0.04 2.99 2.92 2nluA4 PRO 76 HA 0.14 -0.01 0.48 -0.51 4.44 4.53 2nluA4 PRO 76 HB2 0.04 0.01 0.17 -0.04 2.28 2.46 2nluA4 PRO 76 HB3 0.08 0.01 0.09 -0.04 2.02 2.16 2nluA4 PRO 76 HG2 0.12 0.05 0.06 -0.04 2.03 2.22 2nluA4 PRO 76 HG3 0.21 0.05 0.02 -0.04 2.03 2.26 2nluA4 PRO 76 HD2 0.09 0.11 0.12 -0.04 3.68 3.96 2nluA4 PRO 76 HD3 0.12 0.21 -0.06 -0.04 3.65 3.87 2nluA4 ASN 77 H 0.25 0.30 0.43 -0.55 8.53 8.97 2nluA4 ASN 77 HA 0.07 0.11 0.69 -0.75 4.76 4.87 2nluA4 ASN 77 HB2 0.08 0.10 -0.31 -0.04 2.88 2.70 2nluA4 ASN 77 HB3 0.11 0.09 -0.02 -0.04 2.79 2.93 2nluA4 ASN 77 HD21 -0.00 0.05 -0.05 -0.04 7.03 6.98 2nluA4 ASN 77 HD22 -0.02 -0.01 -0.01 -0.04 7.74 7.65 2nluA4 LYS 78 H 0.03 0.21 0.12 -0.55 8.42 8.23 2nluA4 LYS 78 HA 0.00 0.05 0.37 -0.75 4.32 3.98 2nluA4 LYS 78 HB2 -0.03 0.26 0.13 -0.04 1.87 2.19 2nluA4 LYS 78 HB3 -0.05 -0.02 0.07 -0.04 1.79 1.75 2nluA4 LYS 78 HG2 -0.07 -0.07 -0.24 -0.04 1.46 1.04 2nluA4 LYS 78 HG3 -0.22 0.05 -0.08 -0.04 1.46 1.17 2nluA4 LYS 78 HD2 -0.08 0.01 0.02 -0.04 1.69 1.60 2nluA4 LYS 78 HD3 -0.04 -0.03 0.06 -0.04 1.68 1.63 2nluA4 LYS 78 HE2 -0.06 0.00 -0.01 -0.04 2.99 2.88 2nluA4 LYS 78 HE3 -0.10 0.02 -0.02 -0.04 2.99 2.86 2nluA4 ARG 79 H 0.13 0.12 -1.22 -0.55 8.46 6.93 2nluA4 ARG 79 HA 0.11 -0.10 0.33 -0.75 4.34 3.93 2nluA4 ARG 79 HB2 0.03 0.08 -0.19 -0.04 1.90 1.78 2nluA4 ARG 79 HB3 0.03 -0.22 0.32 -0.04 1.80 1.89 2nluA4 ARG 79 HG2 0.01 -0.03 0.00 -0.04 1.67 1.61 2nluA4 ARG 79 HG3 0.01 0.01 -0.07 -0.04 1.67 1.58 2nluA4 ARG 79 HD2 -0.05 0.05 -0.03 -0.04 3.22 3.15 2nluA4 ARG 79 HD3 -0.02 0.02 -0.02 -0.04 3.22 3.16 2nluA4 LYS 80 H 0.04 0.15 0.26 -0.55 8.42 8.31 2nluA4 LYS 80 HA 0.03 0.11 0.38 -0.75 4.32 4.09 2nluA4 LYS 80 HB2 0.04 0.14 -0.01 -0.04 1.87 2.00 2nluA4 LYS 80 HB3 0.08 -0.02 0.34 -0.04 1.79 2.15 2nluA4 LYS 80 HG2 0.02 -0.02 0.21 -0.04 1.46 1.63 2nluA4 LYS 80 HG3 0.01 0.04 0.14 -0.04 1.46 1.60 2nluA4 LYS 80 HD2 0.00 0.04 0.07 -0.04 1.69 1.75 2nluA4 LYS 80 HD3 0.01 0.03 0.06 -0.04 1.68 1.73 2nluA4 LYS 80 HE2 0.01 0.01 0.03 -0.04 2.99 3.00 2nluA4 LYS 80 HE3 0.05 -0.08 0.08 -0.04 2.99 3.01 2nluA4 GLY 81 H 0.06 0.28 0.22 -0.55 8.43 8.44 2nluA4 GLY 81 HA2 0.03 0.07 0.47 -0.51 4.01 4.06 2nluA4 GLY 81 HA3 0.03 0.33 0.51 -0.51 4.01 4.37 2nluA4 PHE 82 H 0.22 0.37 -0.51 -0.55 8.34 7.86 2nluA4 PHE 82 HA 0.10 0.10 0.75 -0.75 4.62 4.82 2nluA4 PHE 82 HB2 0.06 -0.04 0.08 -0.04 3.15 3.21 2nluA4 PHE 82 HB3 0.05 0.21 0.21 -0.04 3.06 3.49 2nluA4 PHE 82 HD2 0.07 0.04 0.06 -0.04 7.28 7.41 2nluA4 PHE 82 HE2 0.06 0.07 0.05 -0.04 7.38 7.52 2nluA4 PHE 82 HZ 0.04 0.08 0.04 -0.04 7.32 7.44 2nluA4 SER 83 H 0.27 0.44 0.08 -0.55 8.46 8.71 2nluA4 SER 83 HA -0.00 0.16 0.54 -0.75 4.49 4.43 2nluA4 SER 83 HB2 0.23 0.16 0.20 -0.04 3.95 4.50 2nluA4 SER 83 HB3 0.10 -0.08 0.12 -0.04 3.93 4.03 2nluA4 GLU 84 H 0.10 0.29 -0.14 -0.55 8.60 8.30 2nluA4 GLU 84 HA 0.12 0.10 0.39 -0.75 4.29 4.14 2nluA4 GLU 84 HB2 0.04 -0.09 0.07 -0.04 2.09 2.06 2nluA4 GLU 84 HB3 0.06 0.21 0.01 -0.04 1.99 2.23 2nluA4 GLU 84 HG2 0.08 0.02 -0.10 -0.04 2.34 2.29 2nluA4 GLU 84 HG3 0.04 -0.01 0.02 -0.04 2.34 2.36 2nluA4 GLY 85 H 0.11 0.00 -0.79 -0.55 8.43 7.21 2nluA4 GLY 85 HA2 0.25 0.08 0.37 -0.51 4.01 4.21 2nluA4 GLY 85 HA3 0.21 0.37 0.23 -0.51 4.01 4.30 2nluA4 LEU 86 H 0.07 0.46 -0.29 -0.55 8.37 8.07 2nluA4 LEU 86 HA 0.04 -0.00 0.33 -0.75 4.35 3.97 2nluA4 LEU 86 HB2 -0.02 0.11 0.16 -0.04 1.64 1.84 2nluA4 LEU 86 HB3 0.02 -0.03 -0.01 -0.04 1.64 1.57 2nluA4 LEU 86 HG -0.24 0.09 0.12 -0.04 1.64 1.57 2nluA4 LEU 86 HD13 -0.37 -0.01 -0.01 -0.04 0.93 0.50 2nluA4 LEU 86 HD23 -0.02 -0.03 0.03 -0.04 0.89 0.83 2nluA4 TRP 87 H 0.31 0.30 -0.56 -0.55 7.97 7.47 2nluA4 TRP 87 HA 0.02 0.05 0.42 -0.75 4.62 4.36 2nluA4 TRP 87 HB2 0.03 0.11 0.10 -0.04 3.23 3.42 2nluA4 TRP 87 HB3 0.04 0.07 0.07 -0.04 3.23 3.38 2nluA4 TRP 87 HD1 0.04 0.03 -0.20 -0.04 7.22 7.05 2nluA4 TRP 87 HE1 0.02 0.02 -0.03 -0.04 10.20 10.16 2nluA4 TRP 87 HE3 0.01 -0.00 -0.03 -0.04 7.59 7.52 2nluA4 TRP 87 HZ2 0.01 0.00 -0.02 -0.04 7.44 7.40 2nluA4 TRP 87 HZ3 0.01 0.00 -0.02 -0.04 7.13 7.08 2nluA4 TRP 87 HH2 0.01 -0.00 -0.02 -0.04 7.19 7.14 2nluA4 GLU 88 H 0.31 0.47 -0.17 -0.55 8.60 8.66 2nluA4 GLU 88 HA 0.18 0.07 0.20 -0.75 4.29 3.98 2nluA4 GLU 88 HB2 0.38 0.07 0.10 -0.04 2.09 2.61 2nluA4 GLU 88 HB3 0.25 -0.03 0.03 -0.04 1.99 2.20 2nluA4 GLU 88 HG2 0.23 -0.04 -0.01 -0.04 2.34 2.48 2nluA4 GLU 88 HG3 0.24 0.31 0.10 -0.04 2.34 2.95 2nluA4 ILE 89 H 0.09 0.33 -0.42 -0.55 8.25 7.71 2nluA4 ILE 89 HA -0.11 0.12 0.65 -0.75 4.18 4.09 2nluA4 ILE 89 HB -0.53 -0.02 0.04 -0.04 1.89 1.34 2nluA4 ILE 89 HG12 -0.14 0.01 -0.06 -0.04 1.49 1.25 2nluA4 ILE 89 HG13 -0.29 -0.06 -0.02 -0.04 1.21 0.81 2nluA4 ILE 89 HG23 -0.05 0.17 0.09 -0.04 0.93 1.10 2nluA4 ILE 89 HD13 -0.00 -0.00 -0.16 -0.04 0.88 0.68 2nluA4 GLU 90 H -0.08 0.45 -0.06 -0.55 8.60 8.37 2nluA4 GLU 90 HA -0.07 0.05 0.42 -0.75 4.29 3.94 2nluA4 GLU 90 HB2 -0.06 -0.08 0.10 -0.04 2.09 2.02 2nluA4 GLU 90 HB3 -0.21 0.13 0.13 -0.04 1.99 2.00 2nluA4 GLU 90 HG2 -0.24 0.02 -0.11 -0.04 2.34 1.97 2nluA4 GLU 90 HG3 -0.13 -0.05 0.09 -0.04 2.34 2.21 2nluA4 ASN 91 H -0.22 0.41 -0.31 -0.55 8.53 7.86 2nluA4 ASN 91 HA -0.25 0.15 0.75 -0.75 4.76 4.66 2nluA4 ASN 91 HB2 -0.84 0.13 0.07 -0.04 2.88 2.20 2nluA4 ASN 91 HB3 -0.50 -0.08 0.10 -0.04 2.79 2.27 2nluA4 ASN 91 HD21 -0.83 0.37 0.24 -0.04 7.03 6.76 2nluA4 ASN 91 HD22 -0.90 -0.05 -0.05 -0.04 7.74 6.70 2nluA4 ASN 92 H -0.08 0.16 -0.53 -0.55 8.53 7.54 2nluA4 ASN 92 HA 0.02 0.08 0.40 -0.75 4.76 4.51 2nluA4 ASN 92 HB2 0.01 0.31 0.15 -0.04 2.88 3.30 2nluA4 ASN 92 HB3 -0.02 -0.10 0.01 -0.04 2.79 2.64 2nluA4 ASN 92 HD21 0.00 -0.23 -0.69 -0.04 7.03 6.07 2nluA4 ASN 92 HD22 0.02 0.33 -0.43 -0.04 7.74 7.62 2nluA4 PRO 93 HA 0.01 -0.01 0.47 -0.51 4.44 4.39 2nluA4 PRO 93 HB2 0.03 0.00 0.14 -0.04 2.28 2.42 2nluA4 PRO 93 HB3 0.03 -0.02 0.09 -0.04 2.02 2.09 2nluA4 PRO 93 HG2 0.06 -0.02 0.11 -0.04 2.03 2.14 2nluA4 PRO 93 HG3 0.07 0.08 0.11 -0.04 2.03 2.24 2nluA4 PRO 93 HD2 0.06 0.06 0.19 -0.04 3.68 3.94 2nluA4 PRO 93 HD3 0.06 0.23 0.29 -0.04 3.65 4.18 2nluA4 THR 94 H 0.00 0.11 0.16 -0.55 8.28 8.00 2nluA4 THR 94 HA -0.00 -0.07 0.41 -0.75 4.39 3.97 2nluA4 THR 94 HB 0.01 0.28 0.29 -0.04 4.32 4.86 2nluA4 THR 94 HG23 0.00 -0.01 -0.06 -0.04 1.22 1.11 2nluA4 VAL 95 H -0.00 0.02 0.09 -0.55 8.24 7.80 2nluA4 VAL 95 HA 0.01 0.15 0.44 -0.75 4.13 3.98 2nluA4 VAL 95 HB 0.02 -0.00 -0.02 -0.04 2.12 2.07 2nluA4 VAL 95 HG13 -0.01 0.03 0.01 -0.04 0.97 0.95 2nluA4 VAL 95 HG23 -0.00 -0.03 -0.03 -0.04 0.95 0.85 2nluA4 LYS 96 H 0.03 0.20 0.08 -0.55 8.42 8.18 2nluA4 LYS 96 HA -0.03 0.13 0.89 -0.75 4.32 4.55 2nluA4 LYS 96 HB2 0.03 0.01 0.17 -0.04 1.87 2.04 2nluA4 LYS 96 HB3 -0.03 -0.03 -0.03 -0.04 1.79 1.66 2nluA4 LYS 96 HG2 0.02 0.11 -0.10 -0.04 1.46 1.44 2nluA4 LYS 96 HG3 0.01 -0.02 -0.02 -0.04 1.46 1.39 2nluA4 LYS 96 HD2 -0.02 -0.08 -0.05 -0.04 1.69 1.50 2nluA4 LYS 96 HD3 -0.01 0.13 -0.32 -0.04 1.68 1.45 2nluA4 LYS 96 HE2 -0.00 -0.05 -0.06 -0.04 2.99 2.84 2nluA4 LYS 96 HE3 0.01 0.17 -0.06 -0.04 2.99 3.07 2nluA4 ALA 97 H -0.07 0.19 0.02 -0.55 8.40 7.99 2nluA4 ALA 97 HA -0.17 0.22 0.84 -0.75 4.34 4.48 2nluA4 ALA 97 HB3 -0.04 0.00 0.04 -0.04 1.41 1.36 2nluA4 SER 98 H -0.15 0.13 0.07 -0.55 8.46 7.97 2nluA4 SER 98 HA -0.12 0.06 0.39 -0.75 4.49 4.06 2nluA4 SER 98 HB2 -0.31 0.15 0.05 -0.04 3.95 3.79 2nluA4 SER 98 HB3 -0.14 0.02 0.01 -0.04 3.93 3.79 2nluA4 GLY 99 H -0.59 0.82 -0.05 -0.55 8.43 8.07 2nluA4 GLY 99 HA2 -0.06 0.02 0.26 -0.51 4.01 3.72 2nluA4 GLY 99 HA3 -0.07 0.15 0.59 -0.51 4.01 4.17 2nluA4 TYR 100 H -0.29 0.13 0.05 -0.55 8.29 7.63 2nluA4 TYR 100 HA -0.01 0.06 0.21 -0.75 4.56 4.06 2nluA4 TYR 100 HB2 -0.01 0.22 0.02 -0.04 3.06 3.25 2nluA4 TYR 100 HB3 -0.01 -0.01 0.08 -0.04 2.98 3.00 2nluA4 TYR 100 HD2 -0.01 0.01 -0.10 -0.04 7.15 7.01 2nluA4 TYR 100 HE2 -0.01 -0.03 0.04 -0.04 6.85 6.81