============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. PHE 8 1.000 5.751 16.678 18.783 -99.200 -91.000 HIS 12 0.900 9.760 14.645 16.605 -99.200 -91.000 TYR 25 0.840 22.240 27.486 1.831 -99.200 -91.000 PHE 46 1.000 26.363 29.911 5.351 -99.200 -91.000 HIS 48 0.900 26.994 27.650 -1.773 -99.200 -91.000 TYR 73 0.840 46.476 37.901 0.947 -99.200 -91.000 TYR 92 0.840 17.937 35.258 20.005 -99.200 -91.000 TYR 97 0.840 19.637 35.094 8.898 -99.200 -91.000 HIS 105 0.900 36.180 39.176 -8.744 -99.200 -91.000 HIS 119 0.900 36.216 38.983 9.444 -99.200 -91.000 PHE 120 1.000 32.908 36.455 2.620 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3djvA1 LYS 1 HA 0.01 -0.09 0.20 -0.75 4.32 3.69 3djvA1 LYS 1 HB2 0.01 -0.01 0.03 -0.04 1.87 1.86 3djvA1 LYS 1 HB3 0.01 -0.04 -0.01 -0.04 1.79 1.71 3djvA1 LYS 1 HG2 0.01 0.21 -0.23 -0.04 1.46 1.41 3djvA1 LYS 1 HG3 0.01 -0.05 0.01 -0.04 1.46 1.38 3djvA1 LYS 1 HD2 0.01 -0.01 -0.01 -0.04 1.69 1.64 3djvA1 LYS 1 HD3 0.01 -0.03 -0.03 -0.04 1.68 1.59 3djvA1 LYS 1 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.92 3djvA1 LYS 1 HE3 0.01 0.01 -0.04 -0.04 2.99 2.93 3djvA1 GLU 2 H 0.01 0.07 0.06 -0.55 8.60 8.20 3djvA1 GLU 2 HA 0.01 -0.01 0.45 -0.75 4.29 3.98 3djvA1 GLU 2 HB2 0.01 0.02 0.12 -0.04 2.09 2.20 3djvA1 GLU 2 HB3 0.01 -0.01 0.07 -0.04 1.99 2.02 3djvA1 GLU 2 HG2 0.02 0.10 -0.16 -0.04 2.34 2.26 3djvA1 GLU 2 HG3 0.01 -0.02 -0.01 -0.04 2.34 2.28 3djvA1 SER 3 H 0.02 0.06 0.22 -0.55 8.46 8.21 3djvA1 SER 3 HA 0.02 0.20 0.52 -0.75 4.49 4.47 3djvA1 SER 3 HB2 0.02 -0.02 0.18 -0.04 3.95 4.08 3djvA1 SER 3 HB3 0.01 0.17 0.18 -0.04 3.93 4.26 3djvA1 ALA 4 H 0.02 0.20 0.18 -0.55 8.40 8.26 3djvA1 ALA 4 HA 0.05 0.14 0.48 -0.75 4.34 4.26 3djvA1 ALA 4 HB3 0.03 0.03 0.11 -0.04 1.41 1.54 3djvA1 ALA 5 H 0.03 0.09 -0.10 -0.55 8.40 7.87 3djvA1 ALA 5 HA 0.06 0.12 0.41 -0.75 4.34 4.17 3djvA1 ALA 5 HB3 0.02 0.02 0.06 -0.04 1.41 1.47 3djvA1 ALA 6 H 0.04 0.04 -0.22 -0.55 8.40 7.71 3djvA1 ALA 6 HA 0.05 0.08 0.43 -0.75 4.34 4.15 3djvA1 ALA 6 HB3 0.02 0.03 0.08 -0.04 1.41 1.50 3djvA1 LYS 7 H 0.06 0.54 -0.25 -0.55 8.42 8.22 3djvA1 LYS 7 HA 0.01 0.03 0.42 -0.75 4.32 4.03 3djvA1 LYS 7 HB2 0.03 0.05 0.01 -0.04 1.87 1.92 3djvA1 LYS 7 HB3 0.07 0.07 0.13 -0.04 1.79 2.02 3djvA1 LYS 7 HG2 0.03 -0.00 -0.17 -0.04 1.46 1.28 3djvA1 LYS 7 HG3 -0.00 -0.02 0.03 -0.04 1.46 1.43 3djvA1 LYS 7 HD2 0.02 0.01 -0.03 -0.04 1.69 1.64 3djvA1 LYS 7 HD3 0.05 -0.02 -0.03 -0.04 1.68 1.64 3djvA1 LYS 7 HE2 0.04 -0.00 -0.04 -0.04 2.99 2.95 3djvA1 LYS 7 HE3 0.01 0.01 -0.02 -0.04 2.99 2.94 3djvA1 PHE 8 H 0.22 0.51 -0.17 -0.55 8.34 8.35 3djvA1 PHE 8 HA 0.17 0.03 0.41 -0.75 4.62 4.48 3djvA1 PHE 8 HB2 0.07 0.00 0.10 -0.04 3.15 3.28 3djvA1 PHE 8 HB3 0.05 0.11 0.15 -0.04 3.06 3.33 3djvA1 PHE 8 HD2 0.06 0.01 -0.15 -0.04 7.28 7.16 3djvA1 PHE 8 HE2 -0.07 -0.00 -0.07 -0.04 7.38 7.19 3djvA1 PHE 8 HZ -0.04 0.01 -0.05 -0.04 7.32 7.20 3djvA1 GLU 9 H 0.18 0.41 -0.15 -0.55 8.60 8.50 3djvA1 GLU 9 HA 0.07 -0.02 0.45 -0.75 4.29 4.04 3djvA1 GLU 9 HB2 0.06 0.06 0.18 -0.04 2.09 2.35 3djvA1 GLU 9 HB3 0.04 -0.00 0.04 -0.04 1.99 2.03 3djvA1 GLU 9 HG2 0.18 -0.05 0.02 -0.04 2.34 2.45 3djvA1 GLU 9 HG3 0.17 0.19 0.06 -0.04 2.34 2.72 3djvA1 ARG 10 H -0.02 0.55 -0.12 -0.55 8.46 8.32 3djvA1 ARG 10 HA -0.06 0.05 0.44 -0.75 4.34 4.02 3djvA1 ARG 10 HB2 -0.03 -0.05 0.11 -0.04 1.90 1.88 3djvA1 ARG 10 HB3 -0.05 0.05 0.19 -0.04 1.80 1.94 3djvA1 ARG 10 HG2 -0.08 0.03 -0.28 -0.04 1.67 1.30 3djvA1 ARG 10 HG3 -0.05 -0.01 0.02 -0.04 1.67 1.59 3djvA1 ARG 10 HD2 -0.04 -0.01 -0.02 -0.04 3.22 3.11 3djvA1 ARG 10 HD3 -0.03 -0.03 -0.00 -0.04 3.22 3.11 3djvA1 GLN 11 H -0.21 0.54 -0.08 -0.55 8.47 8.17 3djvA1 GLN 11 HA -0.28 0.05 0.42 -0.75 4.36 3.80 3djvA1 GLN 11 HB2 -0.64 0.04 0.12 -0.04 2.15 1.63 3djvA1 GLN 11 HB3 -0.92 -0.07 0.02 -0.04 2.02 1.01 3djvA1 GLN 11 HG2 -0.19 -0.03 0.01 -0.04 2.40 2.15 3djvA1 GLN 11 HG3 -0.15 0.13 0.08 -0.04 2.39 2.41 3djvA1 GLN 11 HE21 0.05 -0.05 -0.04 -0.04 6.97 6.89 3djvA1 GLN 11 HE22 -0.04 0.04 -0.08 -0.04 7.69 7.57 3djvA1 HIS 12 H -0.35 0.36 -0.21 -0.55 8.41 7.66 3djvA1 HIS 12 HA -0.22 0.21 0.94 -0.75 4.63 4.81 3djvA1 HIS 12 HB2 -1.42 0.09 0.01 -0.04 3.26 1.91 3djvA1 HIS 12 HB3 -0.48 -0.09 0.06 -0.04 3.20 2.65 3djvA1 HIS 12 HD2 -0.59 -0.04 0.03 -0.04 6.97 6.32 3djvA1 HIS 12 HE1 -0.06 -0.02 -0.05 -0.04 7.75 7.57 3djvA1 MET 13 H -0.13 0.47 0.06 -0.55 8.47 8.33 3djvA1 MET 13 HA -0.01 0.09 0.93 -0.75 4.52 4.78 3djvA1 MET 13 HB2 0.00 0.20 0.26 -0.04 2.15 2.57 3djvA1 MET 13 HB3 0.03 -0.11 0.03 -0.04 2.03 1.93 3djvA1 MET 13 HG2 0.07 0.02 -0.14 -0.04 2.63 2.54 3djvA1 MET 13 HG3 0.15 -0.06 -0.01 -0.04 2.56 2.60 3djvA1 MET 13 HE3 0.06 -0.02 0.01 -0.04 2.10 2.10 3djvA1 ASP 14 H -0.00 0.17 -0.01 -0.55 8.40 8.00 3djvA1 ASP 14 HA -0.01 0.14 0.41 -0.75 4.63 4.41 3djvA1 ASP 14 HB2 -0.03 0.14 -0.08 -0.04 2.71 2.70 3djvA1 ASP 14 HB3 -0.01 -0.04 0.09 -0.04 2.70 2.69 3djvA1 SER 15 H 0.01 0.13 -0.02 -0.55 8.46 8.03 3djvA1 SER 15 HA 0.01 0.03 0.39 -0.75 4.49 4.17 3djvA1 SER 15 HB2 0.01 0.02 0.09 -0.04 3.95 4.03 3djvA1 SER 15 HB3 0.01 -0.00 0.01 -0.04 3.93 3.91 3djvA1 GLY 16 H 0.01 0.20 0.22 -0.55 8.43 8.32 3djvA1 GLY 16 HA2 0.01 -0.01 0.32 -0.51 4.01 3.82 3djvA1 GLY 16 HA3 0.01 0.14 0.55 -0.51 4.01 4.20 3djvA1 ASN 17 H 0.01 0.12 0.14 -0.55 8.53 8.25 3djvA1 ASN 17 HA 0.01 0.17 0.60 -0.75 4.76 4.79 3djvA1 ASN 17 HB2 0.01 -0.03 0.13 -0.04 2.88 2.95 3djvA1 ASN 17 HB3 0.00 0.03 0.00 -0.04 2.79 2.78 3djvA1 ASN 17 HD21 0.00 0.02 0.01 -0.04 7.03 7.02 3djvA1 ASN 17 HD22 0.00 -0.00 0.02 -0.04 7.74 7.73 3djvA1 SER 18 H 0.01 0.06 -0.14 -0.55 8.46 7.84 3djvA1 SER 18 HA 0.00 0.24 0.86 -0.75 4.49 4.85 3djvA1 SER 18 HB2 0.01 -0.01 0.14 -0.04 3.95 4.05 3djvA1 SER 18 HB3 0.01 -0.06 0.13 -0.04 3.93 3.96 3djvA1 PRO 19 HA 0.00 0.09 0.27 -0.51 4.44 4.30 3djvA1 PRO 19 HB2 -0.00 0.06 -0.07 -0.04 2.28 2.22 3djvA1 PRO 19 HB3 -0.00 0.16 0.02 -0.04 2.02 2.15 3djvA1 PRO 19 HG2 -0.00 -0.04 0.02 -0.04 2.03 1.97 3djvA1 PRO 19 HG3 0.00 0.13 0.00 -0.04 2.03 2.12 3djvA1 PRO 19 HD2 0.00 0.17 -0.06 -0.04 3.68 3.75 3djvA1 PRO 19 HD3 0.00 0.25 -0.31 -0.04 3.65 3.55 3djvA1 SER 20 H 0.00 0.09 -0.25 -0.55 8.46 7.75 3djvA1 SER 20 HA 0.00 0.22 0.57 -0.75 4.49 4.53 3djvA1 SER 20 HB2 -0.00 0.02 0.08 -0.04 3.95 4.00 3djvA1 SER 20 HB3 -0.00 0.02 0.00 -0.04 3.93 3.91 3djvA1 SER 21 H 0.01 0.29 -0.43 -0.55 8.46 7.79 3djvA1 SER 21 HA 0.01 0.03 0.40 -0.75 4.49 4.17 3djvA1 SER 21 HB2 0.01 0.04 0.13 -0.04 3.95 4.08 3djvA1 SER 21 HB3 0.02 0.12 0.08 -0.04 3.93 4.11 3djvA1 SER 22 H 0.01 0.16 0.20 -0.55 8.46 8.28 3djvA1 SER 22 HA 0.04 0.15 0.48 -0.75 4.49 4.40 3djvA1 SER 22 HB2 -0.03 0.01 0.08 -0.04 3.95 3.97 3djvA1 SER 22 HB3 -0.02 0.07 0.15 -0.04 3.93 4.08 3djvA1 SER 23 H 0.03 0.06 -0.26 -0.55 8.46 7.74 3djvA1 SER 23 HA 0.05 0.09 0.48 -0.75 4.49 4.35 3djvA1 SER 23 HB2 0.04 0.04 0.13 -0.04 3.95 4.11 3djvA1 SER 23 HB3 0.02 -0.01 0.11 -0.04 3.93 4.02 3djvA1 ASN 24 H 0.05 0.53 -0.54 -0.55 8.53 8.02 3djvA1 ASN 24 HA 0.06 0.11 0.73 -0.75 4.76 4.91 3djvA1 ASN 24 HB2 0.03 0.28 -0.00 -0.04 2.88 3.14 3djvA1 ASN 24 HB3 0.02 -0.04 0.12 -0.04 2.79 2.84 3djvA1 ASN 24 HD21 0.01 -0.12 -0.08 -0.04 7.03 6.81 3djvA1 ASN 24 HD22 0.01 0.15 0.03 -0.04 7.74 7.89 3djvA1 TYR 25 H 0.16 0.48 -0.31 -0.55 8.29 8.06 3djvA1 TYR 25 HA -0.05 0.08 0.28 -0.75 4.56 4.12 3djvA1 TYR 25 HB2 -0.04 0.05 0.13 -0.04 3.06 3.16 3djvA1 TYR 25 HB3 -0.01 0.01 0.11 -0.04 2.98 3.05 3djvA1 TYR 25 HD2 -0.05 -0.00 -0.13 -0.04 7.15 6.93 3djvA1 TYR 25 HE2 -0.10 0.01 -0.10 -0.04 6.85 6.63 3djvA1 CYS 26 H 0.18 0.18 -0.20 -0.55 8.50 8.11 3djvA1 CYS 26 HA -0.11 0.04 0.30 -0.75 4.58 4.06 3djvA1 CYS 26 HB2 0.15 0.04 -0.18 -0.04 2.97 2.94 3djvA1 CYS 26 HB3 -0.06 0.03 -0.17 -0.04 2.97 2.73 3djvA1 ASN 27 H 0.07 0.14 -0.32 -0.55 8.53 7.88 3djvA1 ASN 27 HA 0.20 0.02 0.30 -0.75 4.76 4.53 3djvA1 ASN 27 HB2 0.04 0.16 0.13 -0.04 2.88 3.18 3djvA1 ASN 27 HB3 0.06 0.06 0.02 -0.04 2.79 2.89 3djvA1 ASN 27 HD21 0.06 -0.02 0.09 -0.04 7.03 7.12 3djvA1 ASN 27 HD22 0.05 0.03 0.07 -0.04 7.74 7.85 3djvA1 LEU 28 H -0.08 0.50 -0.22 -0.55 8.37 8.01 3djvA1 LEU 28 HA -0.07 0.07 0.42 -0.75 4.35 4.02 3djvA1 LEU 28 HB2 -0.19 0.08 0.14 -0.04 1.64 1.62 3djvA1 LEU 28 HB3 -0.13 -0.05 -0.01 -0.04 1.64 1.41 3djvA1 LEU 28 HG -0.04 0.04 0.02 -0.04 1.64 1.62 3djvA1 LEU 28 HD13 -0.03 0.00 -0.09 -0.04 0.93 0.77 3djvA1 LEU 28 HD23 -0.04 -0.00 -0.01 -0.04 0.89 0.79 3djvA1 MET 29 H -0.39 0.70 0.03 -0.55 8.47 8.27 3djvA1 MET 29 HA -0.34 0.03 0.36 -0.75 4.52 3.81 3djvA1 MET 29 HB2 -0.80 0.05 0.05 -0.04 2.15 1.41 3djvA1 MET 29 HB3 -1.06 -0.02 -0.11 -0.04 2.03 0.79 3djvA1 MET 29 HG2 -1.13 0.04 0.00 -0.04 2.63 1.51 3djvA1 MET 29 HG3 -1.95 -0.06 -0.08 -0.04 2.56 0.43 3djvA1 MET 29 HE3 -0.71 -0.00 -0.05 -0.04 2.10 1.29 3djvA1 MET 30 H -0.17 0.72 -0.10 -0.55 8.47 8.37 3djvA1 MET 30 HA 0.03 0.02 0.28 -0.75 4.52 4.10 3djvA1 MET 30 HB2 -0.20 0.13 -0.07 -0.04 2.15 1.97 3djvA1 MET 30 HB3 -0.16 -0.03 -0.17 -0.04 2.03 1.63 3djvA1 MET 30 HG2 -0.32 0.02 -0.02 -0.04 2.63 2.27 3djvA1 MET 30 HG3 -1.54 -0.04 -0.20 -0.04 2.56 0.75 3djvA1 MET 30 HE3 -0.19 0.03 -0.14 -0.04 2.10 1.75 3djvA1 CYS 31 H -0.04 0.35 -0.48 -0.55 8.50 7.78 3djvA1 CYS 31 HA 0.02 -0.04 0.51 -0.75 4.58 4.31 3djvA1 CYS 31 HB2 0.01 0.05 0.12 -0.04 2.97 3.11 3djvA1 CYS 31 HB3 -0.03 0.16 0.20 -0.04 2.97 3.26 3djvA1 CYS 32 H -0.07 0.67 0.05 -0.55 8.50 8.60 3djvA1 CYS 32 HA -0.04 0.02 0.38 -0.75 4.58 4.19 3djvA1 CYS 32 HB2 -0.08 0.00 0.11 -0.04 2.97 2.96 3djvA1 CYS 32 HB3 -0.12 0.01 0.17 -0.04 2.97 2.99 3djvA1 ARG 33 H -0.02 0.67 -0.22 -0.55 8.46 8.34 3djvA1 ARG 33 HA 0.01 0.10 0.52 -0.75 4.34 4.22 3djvA1 ARG 33 HB2 0.15 0.04 0.01 -0.04 1.90 2.06 3djvA1 ARG 33 HB3 0.10 -0.04 0.13 -0.04 1.80 1.95 3djvA1 ARG 33 HG2 -0.07 0.03 0.00 -0.04 1.67 1.59 3djvA1 ARG 33 HG3 0.15 -0.07 -0.03 -0.04 1.67 1.67 3djvA1 ARG 33 HD2 0.05 -0.01 -0.01 -0.04 3.22 3.21 3djvA1 ARG 33 HD3 -0.00 0.06 -0.16 -0.04 3.22 3.08 3djvA1 LYS 34 H 0.01 0.39 -0.68 -0.55 8.42 7.58 3djvA1 LYS 34 HA 0.02 0.03 0.31 -0.75 4.32 3.93 3djvA1 LYS 34 HB2 0.02 0.16 -0.13 -0.04 1.87 1.87 3djvA1 LYS 34 HB3 0.02 -0.08 0.18 -0.04 1.79 1.87 3djvA1 LYS 34 HG2 0.01 -0.00 0.01 -0.04 1.46 1.44 3djvA1 LYS 34 HG3 0.01 0.14 -0.16 -0.04 1.46 1.41 3djvA1 LYS 34 HD2 0.01 0.00 -0.05 -0.04 1.69 1.62 3djvA1 LYS 34 HD3 0.01 -0.05 0.01 -0.04 1.68 1.61 3djvA1 LYS 34 HE2 0.00 -0.00 0.02 -0.04 2.99 2.96 3djvA1 LYS 34 HE3 0.00 0.05 0.01 -0.04 2.99 3.01 3djvA1 MET 35 H 0.03 0.66 0.03 -0.55 8.47 8.64 3djvA1 MET 35 HA 0.03 0.22 0.99 -0.75 4.52 5.00 3djvA1 MET 35 HB2 -0.01 0.01 0.05 -0.04 2.15 2.16 3djvA1 MET 35 HB3 0.00 -0.09 0.19 -0.04 2.03 2.09 3djvA1 MET 35 HG2 -0.01 -0.01 0.02 -0.04 2.63 2.59 3djvA1 MET 35 HG3 -0.00 0.19 -0.30 -0.04 2.56 2.40 3djvA1 MET 35 HE3 0.01 -0.01 -0.12 -0.04 2.10 1.94 3djvA1 THR 36 H 0.07 0.10 -0.11 -0.55 8.28 7.79 3djvA1 THR 36 HA 0.17 0.26 0.85 -0.75 4.39 4.91 3djvA1 THR 36 HB 0.17 -0.05 0.08 -0.04 4.32 4.48 3djvA1 THR 36 HG23 0.21 0.01 -0.34 -0.04 1.22 1.05 3djvA1 GLN 37 H 0.08 0.17 -0.11 -0.55 8.47 8.06 3djvA1 GLN 37 HA 0.18 0.10 0.80 -0.75 4.36 4.69 3djvA1 GLN 37 HB2 0.04 0.08 0.12 -0.04 2.15 2.35 3djvA1 GLN 37 HB3 0.06 -0.00 0.03 -0.04 2.02 2.06 3djvA1 GLN 37 HG2 0.06 0.03 -0.03 -0.04 2.40 2.42 3djvA1 GLN 37 HG3 0.05 -0.09 -0.04 -0.04 2.39 2.27 3djvA1 GLN 37 HE21 0.02 -0.01 0.04 -0.04 6.97 6.98 3djvA1 GLN 37 HE22 0.03 0.10 0.07 -0.04 7.69 7.84 3djvA1 GLY 38 H 0.21 0.17 0.05 -0.55 8.43 8.32 3djvA1 GLY 38 HA2 -0.14 -0.01 0.35 -0.51 4.01 3.70 3djvA1 GLY 38 HA3 -0.12 0.13 0.49 -0.51 4.01 4.01 3djvA1 LYS 39 H -0.17 0.51 -0.71 -0.55 8.42 7.50 3djvA1 LYS 39 HA -0.67 0.03 0.34 -0.75 4.32 3.26 3djvA1 LYS 39 HB2 -0.15 -0.03 0.06 -0.04 1.87 1.71 3djvA1 LYS 39 HB3 -0.22 0.04 -0.29 -0.04 1.79 1.28 3djvA1 LYS 39 HG2 -0.03 0.08 -0.63 -0.04 1.46 0.84 3djvA1 LYS 39 HG3 -0.05 -0.02 -0.15 -0.04 1.46 1.19 3djvA1 LYS 39 HD2 -0.07 -0.03 -0.15 -0.04 1.69 1.40 3djvA1 LYS 39 HD3 -0.05 0.05 -0.15 -0.04 1.68 1.48 3djvA1 LYS 39 HE2 -0.02 -0.02 -0.09 -0.04 2.99 2.82 3djvA1 LYS 39 HE3 -0.01 0.01 -0.06 -0.04 2.99 2.88 3djvA1 CYS 40 H 0.04 0.10 0.02 -0.55 8.50 8.11 3djvA1 CYS 40 HA 0.18 0.16 0.74 -0.75 4.58 4.92 3djvA1 CYS 40 HB2 0.03 0.00 0.01 -0.04 2.97 2.97 3djvA1 CYS 40 HB3 0.06 0.07 -0.10 -0.04 2.97 2.96 3djvA1 LYS 41 H 0.14 0.61 0.22 -0.55 8.42 8.83 3djvA1 LYS 41 HA 0.06 0.06 0.53 -0.75 4.32 4.21 3djvA1 LYS 41 HB2 0.04 0.07 0.17 -0.04 1.87 2.11 3djvA1 LYS 41 HB3 0.06 -0.04 0.11 -0.04 1.79 1.88 3djvA1 LYS 41 HG2 0.02 -0.05 -0.20 -0.04 1.46 1.19 3djvA1 LYS 41 HG3 0.02 -0.02 0.08 -0.04 1.46 1.50 3djvA1 LYS 41 HD2 -0.02 0.01 0.05 -0.04 1.69 1.69 3djvA1 LYS 41 HD3 -0.07 -0.06 -0.02 -0.04 1.68 1.49 3djvA1 LYS 41 HE2 -0.07 0.30 0.17 -0.04 2.99 3.35 3djvA1 LYS 41 HE3 -0.02 -0.04 0.08 -0.04 2.99 2.97 3djvA1 PRO 42 HA 0.09 0.03 0.33 -0.51 4.44 4.38 3djvA1 PRO 42 HB2 0.04 -0.00 0.01 -0.04 2.28 2.29 3djvA1 PRO 42 HB3 0.03 0.03 0.11 -0.04 2.02 2.16 3djvA1 PRO 42 HG2 0.04 0.01 0.12 -0.04 2.03 2.16 3djvA1 PRO 42 HG3 0.03 0.03 0.11 -0.04 2.03 2.15 3djvA1 PRO 42 HD2 0.04 0.07 0.23 -0.04 3.68 3.98 3djvA1 PRO 42 HD3 0.04 0.23 0.29 -0.04 3.65 4.16 3djvA1 VAL 43 H 0.05 0.23 -0.08 -0.55 8.24 7.89 3djvA1 VAL 43 HA 0.07 0.33 1.03 -0.75 4.13 4.80 3djvA1 VAL 43 HB 0.02 -0.03 0.07 -0.04 2.12 2.14 3djvA1 VAL 43 HG13 0.01 -0.01 -0.10 -0.04 0.97 0.82 3djvA1 VAL 43 HG23 0.04 -0.02 -0.15 -0.04 0.95 0.79 3djvA1 ASN 44 H -0.07 0.73 0.31 -0.55 8.53 8.96 3djvA1 ASN 44 HA -0.24 0.08 0.54 -0.75 4.76 4.38 3djvA1 ASN 44 HB2 -0.19 0.09 -0.21 -0.04 2.88 2.53 3djvA1 ASN 44 HB3 -0.32 -0.06 -0.06 -0.04 2.79 2.31 3djvA1 ASN 44 HD21 -1.13 0.04 -0.16 -0.04 7.03 5.74 3djvA1 ASN 44 HD22 -1.32 -0.10 -0.35 -0.04 7.74 5.93 3djvA1 THR 45 H -0.58 0.20 0.13 -0.55 8.28 7.49 3djvA1 THR 45 HA -0.32 0.29 1.12 -0.75 4.39 4.72 3djvA1 THR 45 HB -1.67 -0.02 0.03 -0.04 4.32 2.61 3djvA1 THR 45 HG23 -0.36 -0.01 -0.25 -0.04 1.22 0.56 3djvA1 PHE 46 H -0.07 0.64 0.34 -0.55 8.34 8.69 3djvA1 PHE 46 HA -0.20 0.19 0.90 -0.75 4.62 4.75 3djvA1 PHE 46 HB2 -0.02 -0.06 0.08 -0.04 3.15 3.11 3djvA1 PHE 46 HB3 -0.11 0.05 -0.03 -0.04 3.06 2.93 3djvA1 PHE 46 HD2 0.00 0.01 -0.06 -0.04 7.28 7.19 3djvA1 PHE 46 HE2 -0.13 0.01 -0.14 -0.04 7.38 7.09 3djvA1 PHE 46 HZ -0.15 0.05 -0.32 -0.04 7.32 6.86 3djvA1 VAL 47 H -0.06 0.25 0.13 -0.55 8.24 8.01 3djvA1 VAL 47 HA -0.17 0.15 0.95 -0.75 4.13 4.31 3djvA1 VAL 47 HB -0.00 0.05 0.10 -0.04 2.12 2.22 3djvA1 VAL 47 HG13 0.03 -0.04 -0.08 -0.04 0.97 0.84 3djvA1 VAL 47 HG23 0.05 0.02 -0.16 -0.04 0.95 0.82 3djvA1 HIS 48 H -0.09 0.68 0.33 -0.55 8.41 8.78 3djvA1 HIS 48 HA 0.03 0.20 0.75 -0.75 4.63 4.86 3djvA1 HIS 48 HB2 -0.01 0.02 0.03 -0.04 3.26 3.25 3djvA1 HIS 48 HB3 -0.02 -0.02 0.11 -0.04 3.20 3.22 3djvA1 HIS 48 HD2 -0.05 -0.00 -0.40 -0.04 6.97 6.47 3djvA1 HIS 48 HE1 -0.05 0.00 -0.15 -0.04 7.75 7.51 3djvA1 GLU 49 H 0.04 0.03 -0.12 -0.55 8.60 8.00 3djvA1 GLU 49 HA 0.04 0.09 0.61 -0.75 4.29 4.28 3djvA1 GLU 49 HB2 0.03 0.03 -0.02 -0.04 2.09 2.09 3djvA1 GLU 49 HB3 0.02 -0.04 0.11 -0.04 1.99 2.05 3djvA1 GLU 49 HG2 0.03 0.01 0.10 -0.04 2.34 2.45 3djvA1 GLU 49 HG3 0.02 0.06 0.06 -0.04 2.34 2.44 3djvA1 SER 50 H 0.02 0.09 0.17 -0.55 8.46 8.20 3djvA1 SER 50 HA 0.02 0.14 0.49 -0.75 4.49 4.40 3djvA1 SER 50 HB2 0.01 0.00 0.12 -0.04 3.95 4.05 3djvA1 SER 50 HB3 0.01 0.00 0.18 -0.04 3.93 4.08 3djvA1 LEU 51 H 0.02 0.22 0.19 -0.55 8.37 8.25 3djvA1 LEU 51 HA 0.02 0.12 0.50 -0.75 4.35 4.23 3djvA1 LEU 51 HB2 0.02 0.08 0.16 -0.04 1.64 1.86 3djvA1 LEU 51 HB3 0.01 -0.01 0.10 -0.04 1.64 1.70 3djvA1 LEU 51 HG 0.01 -0.02 -0.05 -0.04 1.64 1.53 3djvA1 LEU 51 HD13 0.02 0.01 0.07 -0.04 0.93 0.98 3djvA1 LEU 51 HD23 0.01 0.02 0.01 -0.04 0.89 0.89 3djvA1 ALA 52 H 0.01 0.07 -0.21 -0.55 8.40 7.71 3djvA1 ALA 52 HA 0.00 0.14 0.44 -0.75 4.34 4.16 3djvA1 ALA 52 HB3 0.00 0.02 0.03 -0.04 1.41 1.42 3djvA1 ASP 53 H 0.01 0.11 -0.27 -0.55 8.40 7.70 3djvA1 ASP 53 HA 0.00 0.09 0.42 -0.75 4.63 4.40 3djvA1 ASP 53 HB2 0.02 0.08 0.07 -0.04 2.71 2.84 3djvA1 ASP 53 HB3 0.01 0.02 -0.02 -0.04 2.70 2.68 3djvA1 VAL 54 H 0.01 0.34 -0.23 -0.55 8.24 7.81 3djvA1 VAL 54 HA 0.02 0.04 0.43 -0.75 4.13 3.86 3djvA1 VAL 54 HB 0.02 0.06 0.11 -0.04 2.12 2.27 3djvA1 VAL 54 HG13 0.04 0.00 -0.08 -0.04 0.97 0.89 3djvA1 VAL 54 HG23 0.04 0.03 -0.09 -0.04 0.95 0.88 3djvA1 LYS 55 H 0.00 0.70 -0.02 -0.55 8.42 8.55 3djvA1 LYS 55 HA -0.02 0.04 0.48 -0.75 4.32 4.07 3djvA1 LYS 55 HB2 -0.01 0.04 0.16 -0.04 1.87 2.03 3djvA1 LYS 55 HB3 -0.02 0.01 0.01 -0.04 1.79 1.75 3djvA1 LYS 55 HG2 -0.01 -0.00 0.09 -0.04 1.46 1.50 3djvA1 LYS 55 HG3 0.00 0.03 0.09 -0.04 1.46 1.53 3djvA1 LYS 55 HD2 -0.00 -0.07 -0.08 -0.04 1.69 1.49 3djvA1 LYS 55 HD3 -0.01 0.01 -0.03 -0.04 1.68 1.62 3djvA1 LYS 55 HE2 0.00 0.04 -0.02 -0.04 2.99 2.98 3djvA1 LYS 55 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.92 3djvA1 ALA 56 H -0.01 0.36 -0.43 -0.55 8.40 7.77 3djvA1 ALA 56 HA -0.04 0.04 0.30 -0.75 4.34 3.88 3djvA1 ALA 56 HB3 -0.01 0.04 0.08 -0.04 1.41 1.47 3djvA1 VAL 57 H -0.03 0.42 -0.58 -0.55 8.24 7.50 3djvA1 VAL 57 HA -0.01 -0.05 0.31 -0.75 4.13 3.64 3djvA1 VAL 57 HB -0.01 0.19 0.04 -0.04 2.12 2.29 3djvA1 VAL 57 HG13 0.05 -0.02 -0.35 -0.04 0.97 0.60 3djvA1 VAL 57 HG23 0.02 -0.00 0.08 -0.04 0.95 1.00 3djvA1 CYS 58 H -0.14 0.46 -0.34 -0.55 8.50 7.93 3djvA1 CYS 58 HA -0.80 0.02 0.23 -0.75 4.58 3.27 3djvA1 CYS 58 HB2 -0.18 0.18 0.02 -0.04 2.97 2.95 3djvA1 CYS 58 HB3 -0.32 -0.05 -0.03 -0.04 2.97 2.53 3djvA1 SER 59 H -0.17 0.42 -0.63 -0.55 8.46 7.54 3djvA1 SER 59 HA -0.16 0.17 0.82 -0.75 4.49 4.57 3djvA1 SER 59 HB2 -0.04 0.00 0.18 -0.04 3.95 4.04 3djvA1 SER 59 HB3 -0.09 0.00 -0.02 -0.04 3.93 3.78 3djvA1 GLN 60 H -0.06 0.54 -0.23 -0.55 8.47 8.17 3djvA1 GLN 60 HA 0.04 0.12 0.78 -0.75 4.36 4.55 3djvA1 GLN 60 HB2 0.05 0.16 0.20 -0.04 2.15 2.53 3djvA1 GLN 60 HB3 0.05 -0.12 0.28 -0.04 2.02 2.19 3djvA1 GLN 60 HG2 0.02 -0.01 -0.03 -0.04 2.40 2.34 3djvA1 GLN 60 HG3 -0.01 0.21 -0.18 -0.04 2.39 2.38 3djvA1 GLN 60 HE21 0.01 -0.05 -0.06 -0.04 6.97 6.83 3djvA1 GLN 60 HE22 0.00 0.08 -0.12 -0.04 7.69 7.60 3djvA1 LYS 61 H 0.08 0.33 0.19 -0.55 8.42 8.47 3djvA1 LYS 61 HA 0.05 0.05 0.44 -0.75 4.32 4.10 3djvA1 LYS 61 HB2 0.02 -0.04 0.07 -0.04 1.87 1.88 3djvA1 LYS 61 HB3 0.02 0.06 0.15 -0.04 1.79 1.97 3djvA1 LYS 61 HG2 -0.03 0.11 -0.32 -0.04 1.46 1.18 3djvA1 LYS 61 HG3 -0.01 -0.01 -0.01 -0.04 1.46 1.39 3djvA1 LYS 61 HD2 -0.04 -0.02 -0.03 -0.04 1.69 1.57 3djvA1 LYS 61 HD3 -0.05 -0.02 -0.07 -0.04 1.68 1.50 3djvA1 LYS 61 HE2 -0.05 0.03 -0.09 -0.04 2.99 2.84 3djvA1 LYS 61 HE3 -0.04 0.00 -0.03 -0.04 2.99 2.88 3djvA1 LYS 62 H 0.00 0.14 0.23 -0.55 8.42 8.23 3djvA1 LYS 62 HA -0.46 0.22 0.66 -0.75 4.32 3.99 3djvA1 LYS 62 HB2 -0.09 -0.08 0.14 -0.04 1.87 1.80 3djvA1 LYS 62 HB3 -0.22 0.00 -0.02 -0.04 1.79 1.52 3djvA1 LYS 62 HG2 -0.47 0.08 0.02 -0.04 1.46 1.05 3djvA1 LYS 62 HG3 0.02 0.06 0.08 -0.04 1.46 1.58 3djvA1 LYS 62 HD2 -0.01 -0.04 0.03 -0.04 1.69 1.64 3djvA1 LYS 62 HD3 -0.08 -0.04 0.01 -0.04 1.68 1.52 3djvA1 LYS 62 HE2 0.12 0.05 0.00 -0.04 2.99 3.12 3djvA1 LYS 62 HE3 0.02 -0.05 0.01 -0.04 2.99 2.93 3djvA1 VAL 63 H -0.24 0.60 0.10 -0.55 8.24 8.14 3djvA1 VAL 63 HA -0.09 0.11 0.53 -0.75 4.13 3.92 3djvA1 VAL 63 HB -0.06 0.03 -0.07 -0.04 2.12 1.98 3djvA1 VAL 63 HG13 -0.06 0.01 -0.28 -0.04 0.97 0.60 3djvA1 VAL 63 HG23 -0.07 -0.03 -0.41 -0.04 0.95 0.40 3djvA1 THR 64 H -0.06 0.12 0.04 -0.55 8.28 7.83 3djvA1 THR 64 HA -0.07 0.07 0.61 -0.75 4.39 4.24 3djvA1 THR 64 HB -0.04 -0.03 0.03 -0.04 4.32 4.25 3djvA1 THR 64 HG23 -0.04 0.09 -0.07 -0.04 1.22 1.17 3djvA1 CYS 65 H -0.05 0.43 0.21 -0.55 8.50 8.54 3djvA1 CYS 65 HA -0.03 0.07 0.41 -0.75 4.58 4.28 3djvA1 CYS 65 HB2 -0.03 -0.12 0.02 -0.04 2.97 2.80 3djvA1 CYS 65 HB3 -0.01 -0.04 0.03 -0.04 2.97 2.90 3djvA1 LYS 66 H -0.00 0.15 0.09 -0.55 8.42 8.10 3djvA1 LYS 66 HA -0.01 0.13 0.36 -0.75 4.32 4.04 3djvA1 LYS 66 HB2 0.03 -0.02 0.11 -0.04 1.87 1.94 3djvA1 LYS 66 HB3 0.01 0.04 0.01 -0.04 1.79 1.81 3djvA1 LYS 66 HG2 0.00 0.01 0.02 -0.04 1.46 1.45 3djvA1 LYS 66 HG3 0.00 -0.04 -0.02 -0.04 1.46 1.36 3djvA1 LYS 66 HD2 0.04 0.15 0.07 -0.04 1.69 1.90 3djvA1 LYS 66 HD3 0.02 -0.02 0.02 -0.04 1.68 1.67 3djvA1 LYS 66 HE2 0.02 -0.02 0.01 -0.04 2.99 2.95 3djvA1 LYS 66 HE3 0.01 -0.06 -0.03 -0.04 2.99 2.87 3djvA1 ASN 67 H -0.01 -0.02 -0.32 -0.55 8.53 7.64 3djvA1 ASN 67 HA -0.01 0.23 0.60 -0.75 4.76 4.82 3djvA1 ASN 67 HB2 -0.03 0.06 0.13 -0.04 2.88 3.00 3djvA1 ASN 67 HB3 -0.02 0.03 0.03 -0.04 2.79 2.78 3djvA1 ASN 67 HD21 -0.12 -0.01 -0.04 -0.04 7.03 6.81 3djvA1 ASN 67 HD22 -0.10 0.07 -0.01 -0.04 7.74 7.67 3djvA1 GLY 68 H -0.02 0.50 -0.52 -0.55 8.43 7.84 3djvA1 GLY 68 HA2 -0.02 0.07 0.24 -0.51 4.01 3.78 3djvA1 GLY 68 HA3 -0.02 0.12 0.45 -0.51 4.01 4.05 3djvA1 GLN 69 H -0.03 -0.05 -0.41 -0.55 8.47 7.43 3djvA1 GLN 69 HA -0.03 0.17 0.59 -0.75 4.36 4.34 3djvA1 GLN 69 HB2 -0.04 -0.09 0.01 -0.04 2.15 1.98 3djvA1 GLN 69 HB3 -0.03 -0.03 0.07 -0.04 2.02 1.98 3djvA1 GLN 69 HG2 -0.03 0.08 -0.03 -0.04 2.40 2.38 3djvA1 GLN 69 HG3 -0.05 0.03 -0.09 -0.04 2.39 2.24 3djvA1 GLN 69 HE21 -0.04 0.03 -0.03 -0.04 6.97 6.90 3djvA1 GLN 69 HE22 -0.03 -0.01 -0.00 -0.04 7.69 7.61 3djvA1 THR 70 H -0.03 0.18 0.09 -0.55 8.28 7.98 3djvA1 THR 70 HA -0.07 0.16 0.78 -0.75 4.39 4.51 3djvA1 THR 70 HB -0.05 0.04 0.20 -0.04 4.32 4.46 3djvA1 THR 70 HG23 -0.04 0.04 -0.10 -0.04 1.22 1.08 3djvA1 ASN 71 H -0.04 0.02 -0.17 -0.55 8.53 7.79 3djvA1 ASN 71 HA -0.05 0.31 0.89 -0.75 4.76 5.16 3djvA1 ASN 71 HB2 0.08 0.26 0.30 -0.04 2.88 3.48 3djvA1 ASN 71 HB3 0.02 -0.02 -0.02 -0.04 2.79 2.73 3djvA1 ASN 71 HD21 0.02 -0.07 -0.12 -0.04 7.03 6.82 3djvA1 ASN 71 HD22 0.04 0.32 -0.01 -0.04 7.74 8.05 3djvA1 CYS 72 H -0.13 0.12 0.00 -0.55 8.50 7.94 3djvA1 CYS 72 HA 0.04 0.31 1.03 -0.75 4.58 5.20 3djvA1 CYS 72 HB2 -0.08 0.16 -0.11 -0.04 2.97 2.90 3djvA1 CYS 72 HB3 -0.06 -0.00 -0.20 -0.04 2.97 2.66 3djvA1 TYR 73 H 0.09 0.48 0.31 -0.55 8.29 8.62 3djvA1 TYR 73 HA -0.03 0.23 0.84 -0.75 4.56 4.85 3djvA1 TYR 73 HB2 -0.02 -0.12 -0.16 -0.04 3.06 2.72 3djvA1 TYR 73 HB3 -0.02 0.17 -0.20 -0.04 2.98 2.89 3djvA1 TYR 73 HD2 -0.01 -0.01 -0.44 -0.04 7.15 6.64 3djvA1 TYR 73 HE2 -0.01 -0.02 -0.12 -0.04 6.85 6.66 3djvA1 GLN 74 H 0.05 0.94 0.28 -0.55 8.47 9.19 3djvA1 GLN 74 HA 0.01 0.23 1.06 -0.75 4.36 4.91 3djvA1 GLN 74 HB2 -0.03 -0.07 -0.06 -0.04 2.15 1.95 3djvA1 GLN 74 HB3 -0.01 -0.01 0.03 -0.04 2.02 1.99 3djvA1 GLN 74 HG2 0.02 0.20 -0.09 -0.04 2.40 2.48 3djvA1 GLN 74 HG3 -0.01 -0.09 -0.14 -0.04 2.39 2.10 3djvA1 GLN 74 HE21 -0.33 -0.07 -0.06 -0.04 6.97 6.47 3djvA1 GLN 74 HE22 -0.23 0.38 -0.07 -0.04 7.69 7.72 3djvA1 SER 75 H 0.06 0.53 0.33 -0.55 8.46 8.83 3djvA1 SER 75 HA 0.06 0.01 0.59 -0.75 4.49 4.41 3djvA1 SER 75 HB2 0.06 -0.01 0.14 -0.04 3.95 4.09 3djvA1 SER 75 HB3 0.05 0.00 0.19 -0.04 3.93 4.13 3djvA1 LYS 76 H 0.07 0.11 0.23 -0.55 8.42 8.26 3djvA1 LYS 76 HA 0.07 0.11 0.49 -0.75 4.32 4.23 3djvA1 LYS 76 HB2 0.05 -0.04 0.15 -0.04 1.87 1.99 3djvA1 LYS 76 HB3 0.05 0.00 0.04 -0.04 1.79 1.85 3djvA1 LYS 76 HG2 0.03 0.02 0.08 -0.04 1.46 1.55 3djvA1 LYS 76 HG3 0.04 -0.02 0.13 -0.04 1.46 1.58 3djvA1 LYS 76 HD2 0.03 -0.02 0.03 -0.04 1.69 1.68 3djvA1 LYS 76 HD3 0.02 0.02 0.02 -0.04 1.68 1.71 3djvA1 LYS 76 HE2 0.02 0.03 0.03 -0.04 2.99 3.03 3djvA1 LYS 76 HE3 0.02 -0.04 0.02 -0.04 2.99 2.95 3djvA1 SER 77 H 0.08 0.03 -0.07 -0.55 8.46 7.95 3djvA1 SER 77 HA 0.08 0.19 0.84 -0.75 4.49 4.85 3djvA1 SER 77 HB2 0.01 -0.02 0.00 -0.04 3.95 3.90 3djvA1 SER 77 HB3 -0.02 0.03 0.08 -0.04 3.93 3.98 3djvA1 THR 78 H -0.22 0.09 0.05 -0.55 8.28 7.65 3djvA1 THR 78 HA -0.43 0.12 0.16 -0.75 4.39 3.49 3djvA1 THR 78 HB -0.15 -0.03 -0.28 -0.04 4.32 3.83 3djvA1 THR 78 HG23 -0.38 0.00 -0.13 -0.04 1.22 0.68 3djvA1 MET 79 H -0.07 0.65 0.24 -0.55 8.47 8.75 3djvA1 MET 79 HA -0.01 0.12 0.79 -0.75 4.52 4.66 3djvA1 MET 79 HB2 0.03 0.06 0.04 -0.04 2.15 2.23 3djvA1 MET 79 HB3 0.02 -0.04 -0.01 -0.04 2.03 1.96 3djvA1 MET 79 HG2 0.01 0.04 -0.10 -0.04 2.63 2.54 3djvA1 MET 79 HG3 0.00 0.09 -0.30 -0.04 2.56 2.31 3djvA1 MET 79 HE3 0.02 -0.00 -0.19 -0.04 2.10 1.89 3djvA1 ARG 80 H 0.02 0.12 0.12 -0.55 8.46 8.17 3djvA1 ARG 80 HA 0.03 0.21 0.79 -0.75 4.34 4.62 3djvA1 ARG 80 HB2 0.07 -0.07 0.15 -0.04 1.90 2.00 3djvA1 ARG 80 HB3 0.09 0.06 0.02 -0.04 1.80 1.92 3djvA1 ARG 80 HG2 0.01 0.05 -0.01 -0.04 1.67 1.67 3djvA1 ARG 80 HG3 0.01 -0.05 -0.03 -0.04 1.67 1.56 3djvA1 ARG 80 HD2 -0.00 0.03 -0.02 -0.04 3.22 3.19 3djvA1 ARG 80 HD3 -0.00 0.02 -0.02 -0.04 3.22 3.17 3djvA1 ILE 81 H 0.05 0.75 0.50 -0.55 8.25 9.00 3djvA1 ILE 81 HA -0.09 0.11 1.06 -0.75 4.18 4.51 3djvA1 ILE 81 HB -0.06 0.09 0.03 -0.04 1.89 1.91 3djvA1 ILE 81 HG12 0.03 0.10 -0.02 -0.04 1.49 1.56 3djvA1 ILE 81 HG13 0.02 -0.05 -0.32 -0.04 1.21 0.82 3djvA1 ILE 81 HG23 0.04 -0.02 -0.31 -0.04 0.93 0.60 3djvA1 ILE 81 HD13 0.07 -0.01 -0.17 -0.04 0.88 0.74 3djvA1 THR 82 H -0.06 0.77 0.37 -0.55 8.28 8.81 3djvA1 THR 82 HA 0.07 0.25 1.04 -0.75 4.39 5.00 3djvA1 THR 82 HB 0.28 -0.05 0.10 -0.04 4.32 4.62 3djvA1 THR 82 HG23 0.16 -0.01 -0.24 -0.04 1.22 1.09 3djvA1 ASP 83 H 0.05 0.79 0.34 -0.55 8.40 9.03 3djvA1 ASP 83 HA -0.03 0.09 0.78 -0.75 4.63 4.71 3djvA1 ASP 83 HB2 0.02 -0.04 0.01 -0.04 2.71 2.66 3djvA1 ASP 83 HB3 0.04 0.00 0.19 -0.04 2.70 2.89 3djvA1 CYS 84 H -0.03 0.70 0.36 -0.55 8.50 8.98 3djvA1 CYS 84 HA 0.11 0.27 1.02 -0.75 4.58 5.23 3djvA1 CYS 84 HB2 -0.10 0.08 0.17 -0.04 2.97 3.08 3djvA1 CYS 84 HB3 -0.16 -0.03 -0.09 -0.04 2.97 2.64 3djvA1 ARG 85 H 0.20 0.43 0.23 -0.55 8.46 8.78 3djvA1 ARG 85 HA 0.18 0.37 1.06 -0.75 4.34 5.19 3djvA1 ARG 85 HB2 0.08 -0.06 0.06 -0.04 1.90 1.93 3djvA1 ARG 85 HB3 0.07 0.11 0.04 -0.04 1.80 1.98 3djvA1 ARG 85 HG2 0.06 0.07 0.07 -0.04 1.67 1.83 3djvA1 ARG 85 HG3 0.06 -0.10 -0.48 -0.04 1.67 1.11 3djvA1 ARG 85 HD2 0.04 -0.03 -0.07 -0.04 3.22 3.12 3djvA1 ARG 85 HD3 0.04 0.02 -0.03 -0.04 3.22 3.21 3djvA1 GLU 86 H 0.10 0.59 0.30 -0.55 8.60 9.05 3djvA1 GLU 86 HA -0.39 0.17 0.64 -0.75 4.29 3.96 3djvA1 GLU 86 HB2 -0.04 -0.00 0.22 -0.04 2.09 2.22 3djvA1 GLU 86 HB3 -0.11 0.13 0.03 -0.04 1.99 2.00 3djvA1 GLU 86 HG2 -0.52 -0.06 0.05 -0.04 2.34 1.77 3djvA1 GLU 86 HG3 -0.17 0.10 -0.04 -0.04 2.34 2.19 3djvA1 THR 87 H -0.14 0.40 0.27 -0.55 8.28 8.27 3djvA1 THR 87 HA -0.01 0.16 0.69 -0.75 4.39 4.47 3djvA1 THR 87 HB -0.01 -0.05 0.12 -0.04 4.32 4.34 3djvA1 THR 87 HG23 -0.00 0.02 -0.21 -0.04 1.22 0.99 3djvA1 GLY 88 H -0.01 0.14 0.15 -0.55 8.43 8.16 3djvA1 GLY 88 HA2 -0.01 0.15 0.41 -0.51 4.01 4.05 3djvA1 GLY 88 HA3 -0.01 0.01 0.33 -0.51 4.01 3.84 3djvA1 SER 89 H -0.02 -0.08 -0.37 -0.55 8.46 7.44 3djvA1 SER 89 HA -0.01 0.20 0.61 -0.75 4.49 4.53 3djvA1 SER 89 HB2 -0.02 -0.06 -0.03 -0.04 3.95 3.80 3djvA1 SER 89 HB3 -0.01 0.04 0.02 -0.04 3.93 3.94 3djvA1 SER 90 H -0.06 0.11 -0.28 -0.55 8.46 7.70 3djvA1 SER 90 HA -0.06 0.09 0.46 -0.75 4.49 4.22 3djvA1 SER 90 HB2 -0.17 -0.01 0.31 -0.04 3.95 4.03 3djvA1 SER 90 HB3 -0.12 0.20 0.17 -0.04 3.93 4.14 3djvA1 LYS 91 H -0.03 0.53 0.16 -0.55 8.42 8.52 3djvA1 LYS 91 HA 0.02 0.05 0.66 -0.75 4.32 4.29 3djvA1 LYS 91 HB2 -0.00 0.12 -0.25 -0.04 1.87 1.69 3djvA1 LYS 91 HB3 -0.00 -0.05 0.08 -0.04 1.79 1.78 3djvA1 LYS 91 HG2 0.03 0.12 -0.07 -0.04 1.46 1.50 3djvA1 LYS 91 HG3 0.02 -0.01 0.06 -0.04 1.46 1.49 3djvA1 LYS 91 HD2 0.01 -0.04 -0.01 -0.04 1.69 1.62 3djvA1 LYS 91 HD3 0.00 0.01 -0.03 -0.04 1.68 1.62 3djvA1 LYS 91 HE2 0.00 -0.03 -0.03 -0.04 2.99 2.90 3djvA1 LYS 91 HE3 0.02 0.07 -0.03 -0.04 2.99 3.00 3djvA1 TYR 92 H 0.14 0.12 0.00 -0.55 8.29 8.00 3djvA1 TYR 92 HA -0.01 -0.04 0.18 -0.75 4.56 3.94 3djvA1 TYR 92 HB2 -0.00 -0.11 0.03 -0.04 3.06 2.93 3djvA1 TYR 92 HB3 -0.00 0.05 0.04 -0.04 2.98 3.02 3djvA1 TYR 92 HD2 0.01 -0.02 -0.30 -0.04 7.15 6.79 3djvA1 TYR 92 HE2 0.01 0.18 -0.10 -0.04 6.85 6.90 3djvA1 PRO 93 HA -1.40 0.02 0.26 -0.51 4.44 2.81 3djvA1 PRO 93 HB2 -0.40 0.04 0.11 -0.04 2.28 1.98 3djvA1 PRO 93 HB3 -0.94 0.02 0.09 -0.04 2.02 1.14 3djvA1 PRO 93 HG2 -0.18 0.03 0.02 -0.04 2.03 1.85 3djvA1 PRO 93 HG3 -0.20 0.01 0.07 -0.04 2.03 1.87 3djvA1 PRO 93 HD2 -0.12 0.09 0.14 -0.04 3.68 3.76 3djvA1 PRO 93 HD3 -0.10 0.13 0.40 -0.04 3.65 4.04 3djvA1 ASN 94 H -0.12 0.55 0.07 -0.55 8.53 8.49 3djvA1 ASN 94 HA -0.07 0.16 0.80 -0.75 4.76 4.89 3djvA1 ASN 94 HB2 -0.04 0.12 0.22 -0.04 2.88 3.13 3djvA1 ASN 94 HB3 -0.04 -0.03 0.06 -0.04 2.79 2.74 3djvA1 ASN 94 HD21 -0.05 -0.03 -0.07 -0.04 7.03 6.85 3djvA1 ASN 94 HD22 -0.05 0.06 -0.03 -0.04 7.74 7.68 3djvA1 CYS 95 H -0.02 0.32 -0.15 -0.55 8.50 8.11 3djvA1 CYS 95 HA -0.08 -0.03 0.37 -0.75 4.58 4.09 3djvA1 CYS 95 HB2 0.14 0.05 0.01 -0.04 2.97 3.13 3djvA1 CYS 95 HB3 0.03 0.02 -0.11 -0.04 2.97 2.87 3djvA1 ALA 96 H -0.27 0.17 0.18 -0.55 8.40 7.94 3djvA1 ALA 96 HA -0.02 0.19 0.83 -0.75 4.34 4.59 3djvA1 ALA 96 HB3 -0.05 0.01 -0.06 -0.04 1.41 1.27 3djvA1 TYR 97 H 0.13 0.24 0.11 -0.55 8.29 8.21 3djvA1 TYR 97 HA 0.03 0.26 0.91 -0.75 4.56 5.00 3djvA1 TYR 97 HB2 0.04 -0.14 -0.24 -0.04 3.06 2.69 3djvA1 TYR 97 HB3 0.06 0.04 -0.26 -0.04 2.98 2.78 3djvA1 TYR 97 HD2 0.03 -0.05 -0.53 -0.04 7.15 6.55 3djvA1 TYR 97 HE2 0.03 0.14 -0.25 -0.04 6.85 6.73 3djvA1 LYS 98 H 0.13 0.84 0.28 -0.55 8.42 9.10 3djvA1 LYS 98 HA 0.08 0.09 0.90 -0.75 4.32 4.64 3djvA1 LYS 98 HB2 0.06 0.03 0.12 -0.04 1.87 2.04 3djvA1 LYS 98 HB3 0.07 -0.00 0.06 -0.04 1.79 1.88 3djvA1 LYS 98 HG2 0.04 -0.03 0.08 -0.04 1.46 1.51 3djvA1 LYS 98 HG3 0.04 -0.01 0.01 -0.04 1.46 1.45 3djvA1 LYS 98 HD2 0.04 -0.02 -0.17 -0.04 1.69 1.50 3djvA1 LYS 98 HD3 0.06 0.04 -0.02 -0.04 1.68 1.72 3djvA1 LYS 98 HE2 0.03 -0.04 0.06 -0.04 2.99 3.00 3djvA1 LYS 98 HE3 0.03 -0.03 0.01 -0.04 2.99 2.96 3djvA1 THR 99 H 0.09 0.22 0.19 -0.55 8.28 8.23 3djvA1 THR 99 HA 0.12 0.22 0.85 -0.75 4.39 4.83 3djvA1 THR 99 HB 0.09 0.01 0.21 -0.04 4.32 4.59 3djvA1 THR 99 HG23 0.10 0.02 -0.13 -0.04 1.22 1.16 3djvA1 THR 100 H 0.07 0.62 0.27 -0.55 8.28 8.69 3djvA1 THR 100 HA 0.03 0.15 0.92 -0.75 4.39 4.73 3djvA1 THR 100 HB 0.04 -0.06 0.11 -0.04 4.32 4.37 3djvA1 THR 100 HG23 0.02 0.02 -0.12 -0.04 1.22 1.10 3djvA1 GLN 101 H 0.01 0.17 0.12 -0.55 8.47 8.22 3djvA1 GLN 101 HA 0.02 0.24 1.04 -0.75 4.36 4.90 3djvA1 GLN 101 HB2 -0.02 -0.03 0.17 -0.04 2.15 2.23 3djvA1 GLN 101 HB3 -0.02 0.05 0.06 -0.04 2.02 2.06 3djvA1 GLN 101 HG2 -0.08 0.03 -0.03 -0.04 2.40 2.28 3djvA1 GLN 101 HG3 -0.05 -0.06 -0.05 -0.04 2.39 2.19 3djvA1 GLN 101 HE21 -0.11 -0.00 -0.01 -0.04 6.97 6.81 3djvA1 GLN 101 HE22 -0.09 -0.01 -0.03 -0.04 7.69 7.51 3djvA1 VAL 102 H 0.03 0.62 0.38 -0.55 8.24 8.72 3djvA1 VAL 102 HA 0.01 0.16 0.81 -0.75 4.13 4.36 3djvA1 VAL 102 HB 0.02 0.02 -0.04 -0.04 2.12 2.09 3djvA1 VAL 102 HG13 0.02 -0.01 -0.25 -0.04 0.97 0.69 3djvA1 VAL 102 HG23 0.03 -0.00 -0.18 -0.04 0.95 0.76 3djvA1 GLU 103 H 0.01 0.22 0.13 -0.55 8.60 8.42 3djvA1 GLU 103 HA 0.00 0.39 0.98 -0.75 4.29 4.91 3djvA1 GLU 103 HB2 -0.01 -0.01 0.13 -0.04 2.09 2.16 3djvA1 GLU 103 HB3 -0.03 -0.02 -0.09 -0.04 1.99 1.80 3djvA1 GLU 103 HG2 -0.00 -0.00 -0.14 -0.04 2.34 2.16 3djvA1 GLU 103 HG3 -0.00 -0.05 -0.24 -0.04 2.34 2.01 3djvA1 LYS 104 H -0.01 0.52 0.25 -0.55 8.42 8.64 3djvA1 LYS 104 HA -0.01 0.16 0.79 -0.75 4.32 4.51 3djvA1 LYS 104 HB2 0.06 -0.06 -0.10 -0.04 1.87 1.73 3djvA1 LYS 104 HB3 0.07 0.15 0.03 -0.04 1.79 2.00 3djvA1 LYS 104 HG2 0.05 0.05 -0.03 -0.04 1.46 1.48 3djvA1 LYS 104 HG3 0.03 -0.10 -0.53 -0.04 1.46 0.82 3djvA1 LYS 104 HD2 0.04 -0.01 -0.15 -0.04 1.69 1.53 3djvA1 LYS 104 HD3 0.07 -0.03 -0.17 -0.04 1.68 1.50 3djvA1 LYS 104 HE2 0.07 -0.07 -0.53 -0.04 2.99 2.43 3djvA1 LYS 104 HE3 0.05 -0.02 -0.12 -0.04 2.99 2.86 3djvA1 HIS 105 H 0.12 0.44 0.14 -0.55 8.41 8.56 3djvA1 HIS 105 HA 0.02 0.15 0.71 -0.75 4.63 4.76 3djvA1 HIS 105 HB2 0.01 -0.09 0.05 -0.04 3.26 3.19 3djvA1 HIS 105 HB3 0.00 0.12 0.03 -0.04 3.20 3.31 3djvA1 HIS 105 HD2 0.01 0.01 0.02 -0.04 6.97 6.97 3djvA1 HIS 105 HE1 0.01 0.21 -0.10 -0.04 7.75 7.83 3djvA1 ILE 106 H 0.07 0.15 0.25 -0.55 8.25 8.17 3djvA1 ILE 106 HA -0.00 0.24 1.12 -0.75 4.18 4.79 3djvA1 ILE 106 HB -0.13 0.05 0.04 -0.04 1.89 1.81 3djvA1 ILE 106 HG12 0.05 -0.02 0.09 -0.04 1.49 1.56 3djvA1 ILE 106 HG13 -0.02 -0.00 -0.10 -0.04 1.21 1.04 3djvA1 ILE 106 HG23 0.22 0.01 -0.12 -0.04 0.93 0.99 3djvA1 ILE 106 HD13 0.08 0.00 -0.06 -0.04 0.88 0.86 3djvA1 ILE 107 H -0.39 0.75 0.35 -0.55 8.25 8.41 3djvA1 ILE 107 HA -0.09 0.43 1.03 -0.75 4.18 4.79 3djvA1 ILE 107 HB -0.16 -0.12 0.09 -0.04 1.89 1.66 3djvA1 ILE 107 HG12 -0.05 0.07 -0.17 -0.04 1.49 1.29 3djvA1 ILE 107 HG13 -0.05 -0.08 -0.50 -0.04 1.21 0.54 3djvA1 ILE 107 HG23 -0.07 -0.00 -0.27 -0.04 0.93 0.54 3djvA1 ILE 107 HD13 -0.04 0.00 -0.22 -0.04 0.88 0.58 3djvA1 VAL 108 H -0.05 0.66 0.31 -0.55 8.24 8.61 3djvA1 VAL 108 HA -0.17 0.03 1.13 -0.75 4.13 4.37 3djvA1 VAL 108 HB -0.01 0.11 0.16 -0.04 2.12 2.34 3djvA1 VAL 108 HG13 -0.13 -0.03 -0.12 -0.04 0.97 0.64 3djvA1 VAL 108 HG23 0.02 0.02 -0.13 -0.04 0.95 0.82 3djvA1 ALA 109 H 0.07 0.39 0.27 -0.55 8.40 8.58 3djvA1 ALA 109 HA 0.08 0.27 0.85 -0.75 4.34 4.79 3djvA1 ALA 109 HB3 0.08 -0.03 -0.01 -0.04 1.41 1.41 3djvA1 CYS 110 H 0.16 0.79 0.32 -0.55 8.50 9.21 3djvA1 CYS 110 HA 0.04 0.26 0.91 -0.75 4.58 5.04 3djvA1 CYS 110 HB2 0.12 0.06 0.04 -0.04 2.97 3.15 3djvA1 CYS 110 HB3 -0.03 0.01 -0.22 -0.04 2.97 2.68 3djvA1 GLY 111 H 0.03 0.68 0.33 -0.55 8.43 8.92 3djvA1 GLY 111 HA2 0.03 0.14 0.76 -0.51 4.01 4.43 3djvA1 GLY 111 HA3 0.03 -0.04 0.25 -0.51 4.01 3.74 3djvA1 GLY 112 H 0.01 0.06 0.12 -0.55 8.43 8.08 3djvA1 GLY 112 HA2 0.01 -0.02 0.31 -0.51 4.01 3.80 3djvA1 GLY 112 HA3 0.01 0.18 0.56 -0.51 4.01 4.26 3djvA1 LYS 113 H 0.00 0.22 0.05 -0.55 8.42 8.14 3djvA1 LYS 113 HA -0.00 0.01 0.49 -0.75 4.32 4.07 3djvA1 LYS 113 HB2 0.00 -0.01 0.12 -0.04 1.87 1.94 3djvA1 LYS 113 HB3 0.00 0.01 0.02 -0.04 1.79 1.78 3djvA1 LYS 113 HG2 0.00 0.07 -0.07 -0.04 1.46 1.42 3djvA1 LYS 113 HG3 0.00 -0.10 -0.44 -0.04 1.46 0.88 3djvA1 LYS 113 HD2 0.00 -0.01 -0.03 -0.04 1.69 1.61 3djvA1 LYS 113 HD3 0.00 0.00 -0.03 -0.04 1.68 1.62 3djvA1 LYS 113 HE2 0.01 0.03 -0.05 -0.04 2.99 2.93 3djvA1 LYS 113 HE3 0.00 -0.02 -0.06 -0.04 2.99 2.87 3djvA1 PRO 114 HA -0.01 0.03 0.29 -0.51 4.44 4.24 3djvA1 PRO 114 HB2 -0.01 0.12 -0.17 -0.04 2.28 2.18 3djvA1 PRO 114 HB3 -0.01 0.00 0.05 -0.04 2.02 2.02 3djvA1 PRO 114 HG2 -0.00 0.04 -0.04 -0.04 2.03 1.98 3djvA1 PRO 114 HG3 -0.00 0.01 0.04 -0.04 2.03 2.03 3djvA1 PRO 114 HD2 -0.00 0.13 0.38 -0.04 3.68 4.15 3djvA1 PRO 114 HD3 -0.00 0.06 0.17 -0.04 3.65 3.84 3djvA1 SER 115 H -0.02 0.07 0.03 -0.55 8.46 8.00 3djvA1 SER 115 HA -0.00 0.25 0.19 -0.75 4.49 4.17 3djvA1 SER 115 HB2 -0.01 0.01 0.04 -0.04 3.95 3.95 3djvA1 SER 115 HB3 -0.05 -0.04 0.11 -0.04 3.93 3.91 3djvA1 VAL 116 H -0.00 0.61 0.32 -0.55 8.24 8.62 3djvA1 VAL 116 HA -0.03 0.17 0.85 -0.75 4.13 4.36 3djvA1 VAL 116 HB 0.00 -0.01 0.08 -0.04 2.12 2.15 3djvA1 VAL 116 HG13 -0.01 -0.01 -0.32 -0.04 0.97 0.59 3djvA1 VAL 116 HG23 0.01 0.05 -0.07 -0.04 0.95 0.90 3djvA1 PRO 117 HA 0.03 0.22 0.63 -0.51 4.44 4.81 3djvA1 PRO 117 HB2 0.03 -0.01 0.03 -0.04 2.28 2.29 3djvA1 PRO 117 HB3 0.03 -0.00 0.03 -0.04 2.02 2.04 3djvA1 PRO 117 HG2 0.01 -0.05 -0.15 -0.04 2.03 1.80 3djvA1 PRO 117 HG3 -0.00 0.10 -0.04 -0.04 2.03 2.05 3djvA1 PRO 117 HD2 0.00 0.07 0.16 -0.04 3.68 3.88 3djvA1 PRO 117 HD3 -0.02 0.15 0.21 -0.04 3.65 3.96 3djvA1 VAL 118 H 0.06 0.66 0.47 -0.55 8.24 8.87 3djvA1 VAL 118 HA 0.05 0.21 0.91 -0.75 4.13 4.55 3djvA1 VAL 118 HB 0.05 -0.04 0.06 -0.04 2.12 2.15 3djvA1 VAL 118 HG13 0.03 0.04 -0.16 -0.04 0.97 0.84 3djvA1 VAL 118 HG23 0.06 -0.00 -0.23 -0.04 0.95 0.73 3djvA1 HIS 119 H 0.11 0.27 0.30 -0.55 8.41 8.55 3djvA1 HIS 119 HA 0.05 0.17 0.67 -0.75 4.63 4.76 3djvA1 HIS 119 HB2 0.02 0.11 -0.21 -0.04 3.26 3.14 3djvA1 HIS 119 HB3 0.01 -0.16 0.00 -0.04 3.20 3.01 3djvA1 HIS 119 HD2 0.02 0.06 0.08 -0.04 6.97 7.10 3djvA1 HIS 119 HE1 0.02 -0.00 -0.01 -0.04 7.75 7.72 3djvA1 PHE 120 H -0.33 0.25 0.15 -0.55 8.34 7.85 3djvA1 PHE 120 HA -0.10 0.13 1.04 -0.75 4.62 4.94 3djvA1 PHE 120 HB2 -0.17 0.03 0.09 -0.04 3.15 3.06 3djvA1 PHE 120 HB3 -0.25 0.02 0.17 -0.04 3.06 2.96 3djvA1 PHE 120 HD2 -0.10 0.02 -0.22 -0.04 7.28 6.94 3djvA1 PHE 120 HE2 -0.04 -0.07 -0.25 -0.04 7.38 6.97 3djvA1 PHE 120 HZ -0.03 -0.02 -0.14 -0.04 7.32 7.09 3djvA1 ASP 121 H -0.43 0.63 0.38 -0.55 8.40 8.43 3djvA1 ASP 121 HA 0.08 0.12 0.55 -0.75 4.63 4.62 3djvA1 ASP 121 HB2 0.00 -0.07 -0.15 -0.04 2.71 2.45 3djvA1 ASP 121 HB3 -0.11 0.06 -0.06 -0.04 2.70 2.55 3djvA1 ALA 122 H -0.47 0.43 0.30 -0.55 8.40 8.12 3djvA1 ALA 122 HA 0.09 0.11 0.55 -0.75 4.34 4.34 3djvA1 ALA 122 HB3 -0.01 0.05 -0.13 -0.04 1.41 1.27 3djvA1 SER 123 H 0.13 0.23 0.15 -0.55 8.46 8.43 3djvA1 SER 123 HA 0.08 0.27 0.80 -0.75 4.49 4.88 3djvA1 SER 123 HB2 0.13 0.05 -0.00 -0.04 3.95 4.09 3djvA1 SER 123 HB3 0.32 -0.03 -0.00 -0.04 3.93 4.17 3djvA1 VAL 124 H 0.09 0.68 0.07 -0.55 8.24 8.53 3djvA1 VAL 124 HA 0.05 0.25 0.71 -0.75 4.13 4.39 3djvA1 VAL 124 HB 0.02 0.03 0.00 -0.04 2.12 2.13 3djvA1 VAL 124 HG13 0.01 0.00 -0.31 -0.04 0.97 0.63 3djvA1 VAL 124 HG23 0.03 0.00 -0.13 -0.04 0.95 0.81