============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. PHE 11 1.000 51.009 4.525 -6.926 -99.200 -91.000 HIS 29 0.900 1.462 10.016 6.936 -99.200 -91.000 PHE 40 1.000 9.620 7.287 6.700 -99.200 -91.000 TYR 47 0.840 -3.125 1.073 2.355 -99.200 -91.000 TYR 55 0.840 5.637 -6.736 4.145 -99.200 -91.000 HIS 56 0.900 4.718 -1.182 9.498 -99.200 -91.000 PHE 62 1.000 -3.993 -2.506 0.365 -99.200 -91.000 TYR 65 0.840 -6.060 -5.286 -4.600 -99.200 -91.000 HIS 67 0.900 2.932 -9.165 2.665 -99.200 -91.000 HIS 70 0.900 0.069 -13.040 5.105 -99.200 -91.000 PHE 72 1.000 -0.807 -5.729 4.015 -99.200 -91.000 PHE 74 1.000 -8.525 2.821 5.699 -99.200 -91.000 TRP 82 1.040 -3.855 1.380 13.329 -99.200 -91.000 TRP6 82 1.020 -2.237 1.611 11.628 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dipA16 GLY 1 HA2 0.00 -0.05 0.21 -0.51 4.01 3.66 2dipA16 GLY 1 HA3 0.00 -0.04 0.20 -0.51 4.01 3.66 2dipA16 SER 2 H 0.00 0.20 0.13 -0.55 8.46 8.25 2dipA16 SER 2 HA 0.00 0.13 0.63 -0.75 4.49 4.50 2dipA16 SER 2 HB2 0.00 -0.06 0.11 -0.04 3.95 3.96 2dipA16 SER 2 HB3 0.00 0.10 -0.22 -0.04 3.93 3.77 2dipA16 SER 3 H 0.00 0.17 0.14 -0.55 8.46 8.22 2dipA16 SER 3 HA 0.00 0.17 0.94 -0.75 4.49 4.85 2dipA16 SER 3 HB2 0.00 -0.01 0.04 -0.04 3.95 3.94 2dipA16 SER 3 HB3 0.00 -0.01 0.15 -0.04 3.93 4.03 2dipA16 GLY 4 H 0.00 0.27 0.17 -0.55 8.43 8.33 2dipA16 GLY 4 HA2 -0.00 0.08 0.44 -0.51 4.01 4.02 2dipA16 GLY 4 HA3 0.00 0.04 0.34 -0.51 4.01 3.89 2dipA16 SER 5 H -0.00 0.12 0.15 -0.55 8.46 8.19 2dipA16 SER 5 HA -0.00 0.22 0.93 -0.75 4.49 4.88 2dipA16 SER 5 HB2 -0.00 0.02 0.14 -0.04 3.95 4.07 2dipA16 SER 5 HB3 -0.00 0.01 0.01 -0.04 3.93 3.90 2dipA16 SER 6 H -0.00 0.21 0.19 -0.55 8.46 8.31 2dipA16 SER 6 HA -0.00 0.15 0.86 -0.75 4.49 4.75 2dipA16 SER 6 HB2 -0.00 -0.02 0.02 -0.04 3.95 3.91 2dipA16 SER 6 HB3 -0.00 0.08 0.06 -0.04 3.93 4.03 2dipA16 GLY 7 H -0.00 0.11 0.14 -0.55 8.43 8.14 2dipA16 GLY 7 HA2 -0.01 0.11 0.56 -0.51 4.01 4.16 2dipA16 GLY 7 HA3 -0.01 0.02 0.30 -0.51 4.01 3.81 2dipA16 LEU 8 H -0.02 0.17 0.09 -0.55 8.37 8.06 2dipA16 LEU 8 HA -0.05 0.11 0.70 -0.75 4.35 4.36 2dipA16 LEU 8 HB2 -0.02 0.07 -0.27 -0.04 1.64 1.37 2dipA16 LEU 8 HB3 -0.03 -0.02 0.12 -0.04 1.64 1.67 2dipA16 LEU 8 HG -0.03 -0.02 -0.02 -0.04 1.64 1.53 2dipA16 LEU 8 HD13 -0.06 0.00 -0.21 -0.04 0.93 0.62 2dipA16 LEU 8 HD23 -0.04 0.01 0.06 -0.04 0.89 0.88 2dipA16 GLU 9 H -0.10 0.25 0.13 -0.55 8.60 8.34 2dipA16 GLU 9 HA -0.08 0.17 0.67 -0.75 4.29 4.30 2dipA16 GLU 9 HB2 -0.07 -0.03 -0.10 -0.04 2.09 1.85 2dipA16 GLU 9 HB3 -0.07 0.01 0.09 -0.04 1.99 1.98 2dipA16 GLU 9 HG2 -0.04 0.01 -0.56 -0.04 2.34 1.70 2dipA16 GLU 9 HG3 -0.03 -0.02 -0.09 -0.04 2.34 2.17 2dipA16 GLU 10 H -0.11 0.19 0.14 -0.55 8.60 8.28 2dipA16 GLU 10 HA -0.43 0.16 0.98 -0.75 4.29 4.24 2dipA16 GLU 10 HB2 -0.08 -0.03 0.10 -0.04 2.09 2.04 2dipA16 GLU 10 HB3 -0.09 0.12 -0.01 -0.04 1.99 1.97 2dipA16 GLU 10 HG2 -0.07 0.01 -0.02 -0.04 2.34 2.23 2dipA16 GLU 10 HG3 -0.16 0.02 0.02 -0.04 2.34 2.19 2dipA16 PHE 11 H -0.85 0.12 0.12 -0.55 8.34 7.18 2dipA16 PHE 11 HA 0.00 0.00 0.35 -0.75 4.62 4.22 2dipA16 PHE 11 HB2 0.00 0.01 -0.01 -0.04 3.15 3.11 2dipA16 PHE 11 HB3 0.00 0.04 0.05 -0.04 3.06 3.11 2dipA16 PHE 11 HD2 0.00 0.00 0.02 -0.04 7.28 7.27 2dipA16 PHE 11 HE2 0.00 0.01 0.01 -0.04 7.38 7.36 2dipA16 PHE 11 HZ 0.00 0.01 0.02 -0.04 7.32 7.32 2dipA16 LYS 12 H 0.14 0.07 0.17 -0.55 8.42 8.24 2dipA16 LYS 12 HA 0.05 0.09 0.56 -0.75 4.32 4.27 2dipA16 LYS 12 HB2 0.06 -0.04 0.17 -0.04 1.87 2.02 2dipA16 LYS 12 HB3 0.04 0.02 -0.06 -0.04 1.79 1.74 2dipA16 LYS 12 HG2 0.02 -0.00 0.01 -0.04 1.46 1.45 2dipA16 LYS 12 HG3 0.03 0.04 0.04 -0.04 1.46 1.53 2dipA16 LYS 12 HD2 0.05 -0.05 0.06 -0.04 1.69 1.71 2dipA16 LYS 12 HD3 0.02 -0.01 0.02 -0.04 1.68 1.67 2dipA16 LYS 12 HE2 0.01 0.02 -0.04 -0.04 2.99 2.95 2dipA16 LYS 12 HE3 0.04 -0.13 0.05 -0.04 2.99 2.92 2dipA16 ASN 13 H 0.04 0.18 0.19 -0.55 8.53 8.39 2dipA16 ASN 13 HA 0.04 0.13 0.83 -0.75 4.76 5.01 2dipA16 ASN 13 HB2 0.03 0.01 -0.00 -0.04 2.88 2.88 2dipA16 ASN 13 HB3 0.05 0.05 0.02 -0.04 2.79 2.87 2dipA16 ASN 13 HD21 0.03 0.03 0.17 -0.04 7.03 7.22 2dipA16 ASN 13 HD22 0.02 -0.01 0.09 -0.04 7.74 7.80 2dipA16 SER 14 H 0.02 0.24 0.15 -0.55 8.46 8.32 2dipA16 SER 14 HA 0.01 0.17 0.94 -0.75 4.49 4.86 2dipA16 SER 14 HB2 0.01 0.02 -0.12 -0.04 3.95 3.82 2dipA16 SER 14 HB3 0.01 0.01 0.07 -0.04 3.93 3.98 2dipA16 SER 15 H 0.01 0.23 0.07 -0.55 8.46 8.22 2dipA16 SER 15 HA 0.01 0.14 0.81 -0.75 4.49 4.70 2dipA16 SER 15 HB2 0.01 -0.01 -0.24 -0.04 3.95 3.67 2dipA16 SER 15 HB3 0.01 -0.00 0.08 -0.04 3.93 3.97 2dipA16 LYS 16 H 0.01 0.29 0.15 -0.55 8.42 8.31 2dipA16 LYS 16 HA 0.01 0.15 0.66 -0.75 4.32 4.38 2dipA16 LYS 16 HB2 0.00 0.01 0.06 -0.04 1.87 1.90 2dipA16 LYS 16 HB3 0.01 0.07 -0.17 -0.04 1.79 1.65 2dipA16 LYS 16 HG2 0.01 -0.06 -0.14 -0.04 1.46 1.22 2dipA16 LYS 16 HG3 0.00 0.01 -0.26 -0.04 1.46 1.18 2dipA16 LYS 16 HD2 0.00 0.02 -0.11 -0.04 1.69 1.56 2dipA16 LYS 16 HD3 0.01 0.01 -0.09 -0.04 1.68 1.56 2dipA16 LYS 16 HE2 0.01 -0.02 -0.09 -0.04 2.99 2.85 2dipA16 LYS 16 HE3 0.00 0.01 -0.09 -0.04 2.99 2.87 2dipA16 LEU 17 H 0.00 0.24 0.15 -0.55 8.37 8.22 2dipA16 LEU 17 HA 0.00 0.16 0.83 -0.75 4.35 4.59 2dipA16 LEU 17 HB2 0.00 0.02 -0.01 -0.04 1.64 1.61 2dipA16 LEU 17 HB3 0.00 0.03 -0.18 -0.04 1.64 1.45 2dipA16 LEU 17 HG 0.00 -0.03 0.11 -0.04 1.64 1.69 2dipA16 LEU 17 HD13 0.00 0.00 -0.24 -0.04 0.93 0.66 2dipA16 LEU 17 HD23 0.00 0.01 -0.04 -0.04 0.89 0.82 2dipA16 VAL 18 H 0.00 0.23 0.06 -0.55 8.24 7.98 2dipA16 VAL 18 HA 0.00 0.12 0.95 -0.75 4.13 4.46 2dipA16 VAL 18 HB 0.00 -0.01 0.10 -0.04 2.12 2.17 2dipA16 VAL 18 HG13 0.00 0.01 -0.05 -0.04 0.97 0.89 2dipA16 VAL 18 HG23 0.00 -0.03 -0.27 -0.04 0.95 0.61 2dipA16 ALA 19 H 0.00 0.10 0.08 -0.55 8.40 8.04 2dipA16 ALA 19 HA 0.00 -0.05 0.34 -0.75 4.34 3.89 2dipA16 ALA 19 HB3 0.00 0.02 0.10 -0.04 1.41 1.49 2dipA16 ALA 20 H 0.01 -0.00 0.18 -0.55 8.40 8.04 2dipA16 ALA 20 HA 0.01 0.13 0.54 -0.75 4.34 4.26 2dipA16 ALA 20 HB3 0.01 -0.00 0.13 -0.04 1.41 1.50 2dipA16 ALA 21 H 0.01 0.13 0.21 -0.55 8.40 8.20 2dipA16 ALA 21 HA 0.01 0.21 0.90 -0.75 4.34 4.70 2dipA16 ALA 21 HB3 0.01 0.01 0.03 -0.04 1.41 1.42 2dipA16 GLU 22 H 0.01 0.25 0.17 -0.55 8.60 8.49 2dipA16 GLU 22 HA 0.02 0.10 0.62 -0.75 4.29 4.29 2dipA16 GLU 22 HB2 0.02 0.09 -0.21 -0.04 2.09 1.95 2dipA16 GLU 22 HB3 0.02 -0.03 -0.09 -0.04 1.99 1.85 2dipA16 GLU 22 HG2 0.04 0.16 -0.11 -0.04 2.34 2.39 2dipA16 GLU 22 HG3 0.05 -0.11 0.15 -0.04 2.34 2.39 2dipA16 LYS 23 H 0.03 0.16 0.14 -0.55 8.42 8.20 2dipA16 LYS 23 HA 0.01 0.07 0.67 -0.75 4.32 4.31 2dipA16 LYS 23 HB2 0.03 0.03 0.13 -0.04 1.87 2.02 2dipA16 LYS 23 HB3 -0.00 0.09 0.05 -0.04 1.79 1.89 2dipA16 LYS 23 HG2 0.02 0.05 0.06 -0.04 1.46 1.54 2dipA16 LYS 23 HG3 0.01 -0.02 0.01 -0.04 1.46 1.43 2dipA16 LYS 23 HD2 0.03 -0.12 -0.00 -0.04 1.69 1.55 2dipA16 LYS 23 HD3 0.04 0.06 0.07 -0.04 1.68 1.81 2dipA16 LYS 23 HE2 0.03 0.02 0.02 -0.04 2.99 3.02 2dipA16 LYS 23 HE3 0.02 0.02 0.02 -0.04 2.99 3.01 2dipA16 GLU 24 H -0.01 0.13 0.22 -0.55 8.60 8.39 2dipA16 GLU 24 HA -0.03 0.16 0.70 -0.75 4.29 4.37 2dipA16 GLU 24 HB2 -0.02 -0.06 0.08 -0.04 2.09 2.04 2dipA16 GLU 24 HB3 -0.01 0.10 0.09 -0.04 1.99 2.13 2dipA16 GLU 24 HG2 -0.03 -0.12 -0.06 -0.04 2.34 2.09 2dipA16 GLU 24 HG3 -0.02 0.05 0.02 -0.04 2.34 2.35 2dipA16 ARG 25 H -0.07 0.17 0.09 -0.55 8.46 8.10 2dipA16 ARG 25 HA -0.15 0.30 0.77 -0.75 4.34 4.51 2dipA16 ARG 25 HB2 -0.17 -0.04 0.09 -0.04 1.90 1.74 2dipA16 ARG 25 HB3 -0.26 0.01 0.06 -0.04 1.80 1.58 2dipA16 ARG 25 HG2 -0.99 0.05 -0.03 -0.04 1.67 0.66 2dipA16 ARG 25 HG3 -0.45 0.10 -0.19 -0.04 1.67 1.08 2dipA16 ARG 25 HD2 -0.14 0.11 -0.15 -0.04 3.22 3.00 2dipA16 ARG 25 HD3 -0.11 -0.15 -0.03 -0.04 3.22 2.90 2dipA16 LEU 26 H -0.05 0.22 -0.52 -0.55 8.37 7.48 2dipA16 LEU 26 HA -0.03 0.06 0.21 -0.75 4.35 3.84 2dipA16 LEU 26 HB2 -0.02 0.04 0.13 -0.04 1.64 1.75 2dipA16 LEU 26 HB3 -0.03 0.04 0.03 -0.04 1.64 1.65 2dipA16 LEU 26 HG -0.05 -0.17 -0.76 -0.04 1.64 0.62 2dipA16 LEU 26 HD13 -0.02 0.01 -0.14 -0.04 0.93 0.74 2dipA16 LEU 26 HD23 -0.02 0.02 -0.07 -0.04 0.89 0.77 2dipA16 ASP 27 H -0.05 -0.16 -0.98 -0.55 8.40 6.67 2dipA16 ASP 27 HA -0.03 -0.03 0.19 -0.75 4.63 4.00 2dipA16 ASP 27 HB2 -0.02 0.04 0.16 -0.04 2.71 2.85 2dipA16 ASP 27 HB3 -0.02 -0.04 0.01 -0.04 2.70 2.61 2dipA16 LYS 28 H -0.03 0.31 -0.33 -0.55 8.42 7.80 2dipA16 LYS 28 HA -0.00 0.20 0.98 -0.75 4.32 4.74 2dipA16 LYS 28 HB2 -0.01 0.25 -0.05 -0.04 1.87 2.02 2dipA16 LYS 28 HB3 0.01 -0.13 0.06 -0.04 1.79 1.69 2dipA16 LYS 28 HG2 -0.01 -0.03 -0.02 -0.04 1.46 1.36 2dipA16 LYS 28 HG3 0.01 -0.05 -0.06 -0.04 1.46 1.31 2dipA16 LYS 28 HD2 -0.01 0.06 0.13 -0.04 1.69 1.84 2dipA16 LYS 28 HD3 -0.01 0.03 0.02 -0.04 1.68 1.68 2dipA16 LYS 28 HE2 -0.01 -0.00 0.02 -0.04 2.99 2.96 2dipA16 LYS 28 HE3 -0.01 -0.02 0.01 -0.04 2.99 2.92 2dipA16 HIS 29 H 0.03 0.21 -0.00 -0.55 8.41 8.10 2dipA16 HIS 29 HA -0.04 0.16 0.93 -0.75 4.63 4.93 2dipA16 HIS 29 HB2 -0.04 0.01 -0.05 -0.04 3.26 3.14 2dipA16 HIS 29 HB3 -0.05 0.02 0.14 -0.04 3.20 3.26 2dipA16 HIS 29 HD2 -0.04 -0.00 0.00 -0.04 6.97 6.89 2dipA16 HIS 29 HE1 0.03 0.01 -0.12 -0.04 7.75 7.63 2dipA16 LEU 30 H -0.10 0.22 -0.12 -0.55 8.37 7.82 2dipA16 LEU 30 HA -0.22 0.07 0.49 -0.75 4.35 3.94 2dipA16 LEU 30 HB2 -0.03 0.01 0.04 -0.04 1.64 1.62 2dipA16 LEU 30 HB3 0.04 0.06 -0.01 -0.04 1.64 1.69 2dipA16 LEU 30 HG -0.06 -0.09 -0.16 -0.04 1.64 1.29 2dipA16 LEU 30 HD13 -0.01 0.03 -0.05 -0.04 0.93 0.85 2dipA16 LEU 30 HD23 -0.06 -0.01 -0.03 -0.04 0.89 0.76 2dipA16 GLY 31 H -0.20 -0.01 -0.05 -0.55 8.43 7.62 2dipA16 GLY 31 HA2 -0.10 0.01 0.27 -0.51 4.01 3.67 2dipA16 GLY 31 HA3 -0.24 -0.01 0.25 -0.51 4.01 3.50 2dipA16 ILE 32 H 0.03 0.12 0.14 -0.55 8.25 7.99 2dipA16 ILE 32 HA -0.14 0.20 0.79 -0.75 4.18 4.27 2dipA16 ILE 32 HB -0.24 -0.09 -0.02 -0.04 1.89 1.50 2dipA16 ILE 32 HG12 -0.29 0.04 -0.05 -0.04 1.49 1.14 2dipA16 ILE 32 HG13 -0.11 -0.02 -0.93 -0.04 1.21 0.10 2dipA16 ILE 32 HG23 -0.60 0.05 -0.08 -0.04 0.93 0.26 2dipA16 ILE 32 HD13 -0.31 -0.02 -0.13 -0.04 0.88 0.37 2dipA16 PRO 33 HA 0.10 0.12 0.42 -0.51 4.44 4.56 2dipA16 PRO 33 HB2 -0.30 0.11 -0.13 -0.04 2.28 1.92 2dipA16 PRO 33 HB3 -1.18 -0.01 -0.03 -0.04 2.02 0.76 2dipA16 PRO 33 HG2 -0.38 0.04 0.00 -0.04 2.03 1.65 2dipA16 PRO 33 HG3 -0.83 0.03 0.02 -0.04 2.03 1.21 2dipA16 PRO 33 HD2 -0.42 0.07 0.20 -0.04 3.68 3.50 2dipA16 PRO 33 HD3 -1.17 0.18 0.13 -0.04 3.65 2.75 2dipA16 CYS 34 H 0.05 0.22 0.10 -0.55 8.50 8.32 2dipA16 CYS 34 HA 0.03 0.39 0.53 -0.75 4.58 4.77 2dipA16 CYS 34 HB2 0.08 0.14 0.17 -0.04 2.97 3.32 2dipA16 CYS 34 HB3 0.03 -0.33 0.17 -0.04 2.97 2.80 2dipA16 ASN 35 H -0.12 0.17 0.35 -0.55 8.53 8.38 2dipA16 ASN 35 HA -0.13 0.28 0.77 -0.75 4.76 4.93 2dipA16 ASN 35 HB2 -0.46 -0.00 0.15 -0.04 2.88 2.54 2dipA16 ASN 35 HB3 -0.80 -0.13 0.05 -0.04 2.79 1.86 2dipA16 ASN 35 HD21 -0.15 0.09 0.14 -0.04 7.03 7.07 2dipA16 ASN 35 HD22 -0.02 0.01 0.08 -0.04 7.74 7.77 2dipA16 ASN 36 H -0.05 -0.14 0.10 -0.55 8.53 7.88 2dipA16 ASN 36 HA 0.03 0.27 0.65 -0.75 4.76 4.96 2dipA16 ASN 36 HB2 0.07 -0.03 0.12 -0.04 2.88 3.00 2dipA16 ASN 36 HB3 0.05 -0.24 0.23 -0.04 2.79 2.78 2dipA16 ASN 36 HD21 0.05 -0.11 0.01 -0.04 7.03 6.94 2dipA16 ASN 36 HD22 0.05 0.08 -0.02 -0.04 7.74 7.81 2dipA16 CYS 37 H 0.03 -0.07 0.12 -0.55 8.50 8.03 2dipA16 CYS 37 HA 0.03 0.21 0.45 -0.75 4.58 4.51 2dipA16 CYS 37 HB2 0.04 0.12 0.06 -0.04 2.97 3.14 2dipA16 CYS 37 HB3 0.04 -0.05 0.13 -0.04 2.97 3.05 2dipA16 LYS 38 H 0.01 -0.22 -0.43 -0.55 8.42 7.23 2dipA16 LYS 38 HA -0.01 0.39 0.14 -0.75 4.32 4.10 2dipA16 LYS 38 HB2 0.02 0.22 0.20 -0.04 1.87 2.26 2dipA16 LYS 38 HB3 -0.00 -0.02 0.10 -0.04 1.79 1.83 2dipA16 LYS 38 HG2 0.00 0.05 -0.87 -0.04 1.46 0.60 2dipA16 LYS 38 HG3 0.00 -0.02 -0.16 -0.04 1.46 1.24 2dipA16 LYS 38 HD2 -0.04 -0.00 -0.02 -0.04 1.69 1.59 2dipA16 LYS 38 HD3 -0.04 -0.18 -0.32 -0.04 1.68 1.10 2dipA16 LYS 38 HE2 -0.04 -0.05 0.08 -0.04 2.99 2.94 2dipA16 LYS 38 HE3 -0.01 0.10 0.01 -0.04 2.99 3.05 2dipA16 GLN 39 H 0.06 -0.16 -0.04 -0.55 8.47 7.79 2dipA16 GLN 39 HA 0.09 0.22 0.63 -0.75 4.36 4.55 2dipA16 GLN 39 HB2 0.07 -0.03 -0.00 -0.04 2.15 2.15 2dipA16 GLN 39 HB3 0.10 -0.14 0.13 -0.04 2.02 2.06 2dipA16 GLN 39 HG2 0.09 0.08 -0.06 -0.04 2.40 2.46 2dipA16 GLN 39 HG3 0.07 0.11 -0.01 -0.04 2.39 2.53 2dipA16 GLN 39 HE21 0.07 -0.13 0.08 -0.04 6.97 6.95 2dipA16 GLN 39 HE22 0.05 0.01 0.04 -0.04 7.69 7.75 2dipA16 PHE 40 H 0.16 0.29 0.13 -0.55 8.34 8.37 2dipA16 PHE 40 HA 0.02 -0.09 0.49 -0.75 4.62 4.28 2dipA16 PHE 40 HB2 0.00 -0.02 -0.33 -0.04 3.15 2.75 2dipA16 PHE 40 HB3 0.00 0.03 -0.00 -0.04 3.06 3.05 2dipA16 PHE 40 HD2 -0.01 0.01 -0.03 -0.04 7.28 7.21 2dipA16 PHE 40 HE2 -0.05 0.05 -0.14 -0.04 7.38 7.19 2dipA16 PHE 40 HZ -0.06 0.10 -0.05 -0.04 7.32 7.26 2dipA16 PRO 41 HA -0.86 0.13 0.30 -0.51 4.44 3.50 2dipA16 PRO 41 HB2 -0.13 0.13 -0.09 -0.04 2.28 2.15 2dipA16 PRO 41 HB3 -0.47 0.04 0.07 -0.04 2.02 1.62 2dipA16 PRO 41 HG2 -0.08 -0.01 -0.06 -0.04 2.03 1.84 2dipA16 PRO 41 HG3 -0.15 -0.04 0.04 -0.04 2.03 1.84 2dipA16 PRO 41 HD2 -0.07 0.09 0.28 -0.04 3.68 3.93 2dipA16 PRO 41 HD3 -0.20 0.10 0.09 -0.04 3.65 3.59 2dipA16 ILE 42 H 0.07 0.27 0.03 -0.55 8.25 8.07 2dipA16 ILE 42 HA 0.13 -0.01 0.68 -0.75 4.18 4.23 2dipA16 ILE 42 HB 0.23 0.05 0.12 -0.04 1.89 2.24 2dipA16 ILE 42 HG12 0.18 -0.09 0.07 -0.04 1.49 1.61 2dipA16 ILE 42 HG13 0.34 0.01 0.04 -0.04 1.21 1.56 2dipA16 ILE 42 HG23 0.19 0.04 -0.09 -0.04 0.93 1.02 2dipA16 ILE 42 HD13 0.16 -0.09 -0.05 -0.04 0.88 0.87 2dipA16 GLU 43 H 0.07 0.12 0.11 -0.55 8.60 8.35 2dipA16 GLU 43 HA 0.03 0.10 0.38 -0.75 4.29 4.05 2dipA16 GLU 43 HB2 0.04 -0.14 0.17 -0.04 2.09 2.12 2dipA16 GLU 43 HB3 0.02 0.02 -0.01 -0.04 1.99 1.97 2dipA16 GLU 43 HG2 0.02 0.05 -0.03 -0.04 2.34 2.34 2dipA16 GLU 43 HG3 0.02 -0.00 0.02 -0.04 2.34 2.33 2dipA16 GLY 44 H 0.07 -0.09 0.02 -0.55 8.43 7.89 2dipA16 GLY 44 HA2 0.05 0.11 0.38 -0.51 4.01 4.04 2dipA16 GLY 44 HA3 0.10 -0.19 0.36 -0.51 4.01 3.78 2dipA16 LYS 45 H 0.14 0.01 0.16 -0.55 8.42 8.18 2dipA16 LYS 45 HA 0.06 0.18 0.35 -0.75 4.32 4.15 2dipA16 LYS 45 HB2 0.27 -0.11 0.12 -0.04 1.87 2.11 2dipA16 LYS 45 HB3 -0.11 0.02 0.11 -0.04 1.79 1.77 2dipA16 LYS 45 HG2 0.00 -0.01 0.09 -0.04 1.46 1.50 2dipA16 LYS 45 HG3 -0.09 0.02 0.07 -0.04 1.46 1.41 2dipA16 LYS 45 HD2 0.13 0.09 0.14 -0.04 1.69 2.01 2dipA16 LYS 45 HD3 0.02 -0.06 0.14 -0.04 1.68 1.74 2dipA16 LYS 45 HE2 -0.02 -0.04 0.05 -0.04 2.99 2.94 2dipA16 LYS 45 HE3 0.10 0.09 0.18 -0.04 2.99 3.31 2dipA16 CYS 46 H 0.02 0.19 0.18 -0.55 8.50 8.35 2dipA16 CYS 46 HA 0.30 0.25 1.04 -0.75 4.58 5.41 2dipA16 CYS 46 HB2 0.10 -0.06 0.11 -0.04 2.97 3.08 2dipA16 CYS 46 HB3 0.24 0.04 -0.03 -0.04 2.97 3.18 2dipA16 TYR 47 H 0.44 0.59 0.23 -0.55 8.29 8.99 2dipA16 TYR 47 HA 0.15 0.42 0.98 -0.75 4.56 5.36 2dipA16 TYR 47 HB2 0.17 -0.16 -0.21 -0.04 3.06 2.82 2dipA16 TYR 47 HB3 0.15 0.02 -0.09 -0.04 2.98 3.01 2dipA16 TYR 47 HD2 -0.57 0.04 -0.38 -0.04 7.15 6.20 2dipA16 TYR 47 HE2 -0.38 -0.04 -0.17 -0.04 6.85 6.22 2dipA16 LYS 48 H -0.08 0.27 0.27 -0.55 8.42 8.33 2dipA16 LYS 48 HA -0.39 0.14 0.90 -0.75 4.32 4.22 2dipA16 LYS 48 HB2 -0.56 0.09 0.03 -0.04 1.87 1.38 2dipA16 LYS 48 HB3 0.01 0.02 -0.24 -0.04 1.79 1.54 2dipA16 LYS 48 HG2 -0.43 0.02 0.07 -0.04 1.46 1.08 2dipA16 LYS 48 HG3 -0.51 0.04 -0.31 -0.04 1.46 0.64 2dipA16 LYS 48 HD2 -0.37 0.01 -0.13 -0.04 1.69 1.16 2dipA16 LYS 48 HD3 -1.61 -0.01 -0.13 -0.04 1.68 -0.11 2dipA16 LYS 48 HE2 -1.53 -0.03 -0.10 -0.04 2.99 1.29 2dipA16 LYS 48 HE3 -0.67 0.04 -0.13 -0.04 2.99 2.19 2dipA16 CYS 49 H -0.65 0.58 0.22 -0.55 8.50 8.11 2dipA16 CYS 49 HA -0.86 0.21 0.64 -0.75 4.58 3.81 2dipA16 CYS 49 HB2 -0.49 0.00 -0.00 -0.04 2.97 2.44 2dipA16 CYS 49 HB3 -0.27 -0.01 0.15 -0.04 2.97 2.79 2dipA16 THR 50 H -0.15 0.85 0.39 -0.55 8.28 8.82 2dipA16 THR 50 HA -0.22 0.12 0.50 -0.75 4.39 4.04 2dipA16 THR 50 HB -0.13 -0.01 0.14 -0.04 4.32 4.28 2dipA16 THR 50 HG23 -0.19 -0.00 -0.08 -0.04 1.22 0.91 2dipA16 GLU 51 H -0.12 -0.16 -0.57 -0.55 8.60 7.21 2dipA16 GLU 51 HA -0.14 0.25 0.93 -0.75 4.29 4.57 2dipA16 GLU 51 HB2 -0.42 -0.07 0.02 -0.04 2.09 1.57 2dipA16 GLU 51 HB3 -0.42 0.04 0.04 -0.04 1.99 1.61 2dipA16 GLU 51 HG2 -0.14 0.14 -0.17 -0.04 2.34 2.13 2dipA16 GLU 51 HG3 -0.10 -0.13 0.02 -0.04 2.34 2.08 2dipA16 CYS 52 H -0.09 -0.14 -0.08 -0.55 8.50 7.64 2dipA16 CYS 52 HA -0.03 0.21 0.69 -0.75 4.58 4.69 2dipA16 CYS 52 HB2 -0.12 -0.06 0.04 -0.04 2.97 2.79 2dipA16 CYS 52 HB3 -0.03 -0.01 0.11 -0.04 2.97 2.99 2dipA16 ILE 53 H 0.00 0.18 0.10 -0.55 8.25 7.99 2dipA16 ILE 53 HA -0.06 0.20 0.93 -0.75 4.18 4.50 2dipA16 ILE 53 HB 0.01 0.00 0.06 -0.04 1.89 1.92 2dipA16 ILE 53 HG12 -0.02 -0.06 -0.31 -0.04 1.49 1.05 2dipA16 ILE 53 HG13 -0.01 0.01 -0.06 -0.04 1.21 1.10 2dipA16 ILE 53 HG23 -0.01 0.01 -0.08 -0.04 0.93 0.82 2dipA16 ILE 53 HD13 -0.04 0.04 -0.09 -0.04 0.88 0.75 2dipA16 GLU 54 H -0.04 0.19 0.09 -0.55 8.60 8.30 2dipA16 GLU 54 HA 0.15 0.03 0.29 -0.75 4.29 4.00 2dipA16 GLU 54 HB2 0.04 0.13 -0.20 -0.04 2.09 2.02 2dipA16 GLU 54 HB3 0.06 0.02 0.22 -0.04 1.99 2.25 2dipA16 GLU 54 HG2 0.03 -0.04 -0.06 -0.04 2.34 2.22 2dipA16 GLU 54 HG3 0.03 0.03 -0.01 -0.04 2.34 2.34 2dipA16 TYR 55 H -0.29 0.13 -0.28 -0.55 8.29 7.30 2dipA16 TYR 55 HA -0.09 0.23 0.92 -0.75 4.56 4.86 2dipA16 TYR 55 HB2 -0.14 0.10 -0.24 -0.04 3.06 2.75 2dipA16 TYR 55 HB3 -0.33 -0.14 0.07 -0.04 2.98 2.55 2dipA16 TYR 55 HD2 -0.14 0.01 -0.15 -0.04 7.15 6.84 2dipA16 TYR 55 HE2 0.04 -0.02 -0.09 -0.04 6.85 6.74 2dipA16 HIS 56 H -0.13 0.31 0.08 -0.55 8.41 8.13 2dipA16 HIS 56 HA -0.06 0.13 1.15 -0.75 4.63 5.10 2dipA16 HIS 56 HB2 -0.04 0.17 -0.03 -0.04 3.26 3.32 2dipA16 HIS 56 HB3 0.04 0.15 0.07 -0.04 3.20 3.42 2dipA16 HIS 56 HD2 -0.01 0.02 -0.15 -0.04 6.97 6.78 2dipA16 HIS 56 HE1 -0.05 -0.03 -0.12 -0.04 7.75 7.50 2dipA16 LEU 57 H 0.21 0.44 0.06 -0.55 8.37 8.54 2dipA16 LEU 57 HA 0.09 -0.03 1.01 -0.75 4.35 4.67 2dipA16 LEU 57 HB2 0.43 0.06 -0.09 -0.04 1.64 2.00 2dipA16 LEU 57 HB3 0.19 -0.13 0.10 -0.04 1.64 1.76 2dipA16 LEU 57 HG 0.26 0.05 -0.28 -0.04 1.64 1.62 2dipA16 LEU 57 HD13 0.38 0.02 -0.14 -0.04 0.93 1.16 2dipA16 LEU 57 HD23 0.07 -0.03 0.09 -0.04 0.89 0.97 2dipA16 CYS 58 H 0.11 0.02 0.21 -0.55 8.50 8.30 2dipA16 CYS 58 HA 0.25 0.48 0.96 -0.75 4.58 5.52 2dipA16 CYS 58 HB2 0.13 0.03 0.09 -0.04 2.97 3.18 2dipA16 CYS 58 HB3 0.14 0.17 0.03 -0.04 2.97 3.26 2dipA16 GLN 59 H 0.26 0.55 -0.05 -0.55 8.47 8.69 2dipA16 GLN 59 HA -0.33 0.09 0.23 -0.75 4.36 3.59 2dipA16 GLN 59 HB2 0.32 -0.03 0.16 -0.04 2.15 2.55 2dipA16 GLN 59 HB3 0.13 -0.08 0.15 -0.04 2.02 2.18 2dipA16 GLN 59 HG2 0.10 0.04 0.01 -0.04 2.40 2.51 2dipA16 GLN 59 HG3 0.08 0.05 -0.27 -0.04 2.39 2.22 2dipA16 GLN 59 HE21 0.10 -0.06 0.12 -0.04 6.97 7.08 2dipA16 GLN 59 HE22 0.24 0.07 -0.02 -0.04 7.69 7.95 2dipA16 GLU 60 H 0.07 -0.01 -0.49 -0.55 8.60 7.62 2dipA16 GLU 60 HA 0.05 0.15 0.40 -0.75 4.29 4.13 2dipA16 GLU 60 HB2 0.05 -0.02 0.11 -0.04 2.09 2.19 2dipA16 GLU 60 HB3 0.05 -0.14 0.14 -0.04 1.99 2.01 2dipA16 GLU 60 HG2 0.04 0.04 -0.06 -0.04 2.34 2.32 2dipA16 GLU 60 HG3 0.04 0.04 0.03 -0.04 2.34 2.41 2dipA16 CYS 61 H 0.05 0.02 0.08 -0.55 8.50 8.11 2dipA16 CYS 61 HA 0.04 0.11 0.40 -0.75 4.58 4.38 2dipA16 CYS 61 HB2 0.08 -0.15 0.26 -0.04 2.97 3.12 2dipA16 CYS 61 HB3 0.08 0.02 0.05 -0.04 2.97 3.08 2dipA16 PHE 62 H 0.05 0.55 -0.36 -0.55 8.34 8.03 2dipA16 PHE 62 HA -0.19 -0.10 0.27 -0.75 4.62 3.85 2dipA16 PHE 62 HB2 -0.74 -0.09 -0.21 -0.04 3.15 2.06 2dipA16 PHE 62 HB3 -0.45 0.23 -0.05 -0.04 3.06 2.75 2dipA16 PHE 62 HD2 -0.17 -0.03 -0.13 -0.04 7.28 6.90 2dipA16 PHE 62 HE2 -0.09 0.04 -0.09 -0.04 7.38 7.20 2dipA16 PHE 62 HZ 0.05 0.10 -0.07 -0.04 7.32 7.36 2dipA16 ASP 63 H 0.06 0.53 -0.30 -0.55 8.40 8.13 2dipA16 ASP 63 HA 0.15 0.02 0.38 -0.75 4.63 4.42 2dipA16 ASP 63 HB2 0.07 -0.01 0.19 -0.04 2.71 2.92 2dipA16 ASP 63 HB3 0.04 0.09 0.14 -0.04 2.70 2.93 2dipA16 SER 64 H 0.02 0.44 -0.27 -0.55 8.46 8.11 2dipA16 SER 64 HA 0.01 0.07 0.40 -0.75 4.49 4.21 2dipA16 SER 64 HB2 0.02 -0.04 0.15 -0.04 3.95 4.04 2dipA16 SER 64 HB3 0.01 -0.06 0.13 -0.04 3.93 3.97 2dipA16 TYR 65 H -0.05 0.46 -0.41 -0.55 8.29 7.74 2dipA16 TYR 65 HA -0.40 -0.02 0.28 -0.75 4.56 3.67 2dipA16 TYR 65 HB2 -0.14 0.21 -0.34 -0.04 3.06 2.75 2dipA16 TYR 65 HB3 -0.17 -0.06 0.23 -0.04 2.98 2.95 2dipA16 TYR 65 HD2 -0.20 0.07 -0.04 -0.04 7.15 6.94 2dipA16 TYR 65 HE2 -0.12 -0.07 -0.02 -0.04 6.85 6.60 2dipA16 CYS 66 H -0.06 0.05 -0.30 -0.55 8.50 7.64 2dipA16 CYS 66 HA -0.04 0.24 0.45 -0.75 4.58 4.47 2dipA16 CYS 66 HB2 0.01 0.09 0.01 -0.04 2.97 3.04 2dipA16 CYS 66 HB3 0.04 -0.22 0.13 -0.04 2.97 2.87 2dipA16 HIS 67 H 0.04 0.08 0.02 -0.55 8.41 8.00 2dipA16 HIS 67 HA -0.15 0.20 0.48 -0.75 4.63 4.40 2dipA16 HIS 67 HB2 0.16 -0.01 0.03 -0.04 3.26 3.39 2dipA16 HIS 67 HB3 0.04 -0.01 -0.13 -0.04 3.20 3.05 2dipA16 HIS 67 HD2 0.21 -0.04 -0.01 -0.04 6.97 7.08 2dipA16 HIS 67 HE1 -0.75 0.06 -0.03 -0.04 7.75 6.97 2dipA16 LEU 68 H -0.32 -0.04 -0.62 -0.55 8.37 6.85 2dipA16 LEU 68 HA -0.71 0.01 0.18 -0.75 4.35 3.07 2dipA16 LEU 68 HB2 -0.84 -0.14 -0.02 -0.04 1.64 0.60 2dipA16 LEU 68 HB3 -0.46 0.17 -0.17 -0.04 1.64 1.14 2dipA16 LEU 68 HG -0.63 -0.04 0.01 -0.04 1.64 0.95 2dipA16 LEU 68 HD13 -2.31 0.01 -0.01 -0.04 0.93 -1.43 2dipA16 LEU 68 HD23 -0.32 0.04 -0.14 -0.04 0.89 0.44 2dipA16 SER 69 H -0.20 0.11 -1.00 -0.55 8.46 6.82 2dipA16 SER 69 HA -0.07 -0.02 0.28 -0.75 4.49 3.93 2dipA16 SER 69 HB2 -0.28 -0.05 0.02 -0.04 3.95 3.60 2dipA16 SER 69 HB3 -0.12 -0.04 0.02 -0.04 3.93 3.75 2dipA16 HIS 70 H 0.03 0.46 -0.23 -0.55 8.41 8.13 2dipA16 HIS 70 HA 0.07 0.09 0.56 -0.75 4.63 4.60 2dipA16 HIS 70 HB2 0.45 0.06 0.01 -0.04 3.26 3.75 2dipA16 HIS 70 HB3 0.27 -0.10 -0.01 -0.04 3.20 3.32 2dipA16 HIS 70 HD2 0.02 0.08 -0.10 -0.04 6.97 6.93 2dipA16 HIS 70 HE1 -0.01 0.02 -0.06 -0.04 7.75 7.65 2dipA16 THR 71 H 0.17 0.07 0.11 -0.55 8.28 8.08 2dipA16 THR 71 HA 0.20 0.14 0.50 -0.75 4.39 4.47 2dipA16 THR 71 HB 0.04 -0.09 0.13 -0.04 4.32 4.36 2dipA16 THR 71 HG23 0.07 0.04 -0.03 -0.04 1.22 1.26 2dipA16 PHE 72 H 0.38 0.25 0.25 -0.55 8.34 8.68 2dipA16 PHE 72 HA 0.06 0.28 1.03 -0.75 4.62 5.24 2dipA16 PHE 72 HB2 0.37 0.11 0.03 -0.04 3.15 3.62 2dipA16 PHE 72 HB3 0.20 -0.09 -0.04 -0.04 3.06 3.09 2dipA16 PHE 72 HD2 0.23 -0.04 -0.63 -0.04 7.28 6.80 2dipA16 PHE 72 HE2 0.21 -0.07 -0.26 -0.04 7.38 7.22 2dipA16 PHE 72 HZ -0.20 -0.04 -0.23 -0.04 7.32 6.82 2dipA16 THR 73 H 0.01 0.26 0.31 -0.55 8.28 8.31 2dipA16 THR 73 HA 0.11 0.16 0.91 -0.75 4.39 4.82 2dipA16 THR 73 HB 0.03 -0.01 -0.08 -0.04 4.32 4.22 2dipA16 THR 73 HG23 -0.02 0.01 -0.15 -0.04 1.22 1.02 2dipA16 PHE 74 H 0.06 0.46 0.31 -0.55 8.34 8.62 2dipA16 PHE 74 HA -0.19 0.45 1.12 -0.75 4.62 5.24 2dipA16 PHE 74 HB2 -0.71 -0.04 0.12 -0.04 3.15 2.48 2dipA16 PHE 74 HB3 -0.61 -0.08 0.03 -0.04 3.06 2.36 2dipA16 PHE 74 HD2 -0.10 0.13 -0.07 -0.04 7.28 7.19 2dipA16 PHE 74 HE2 -0.02 0.02 -0.15 -0.04 7.38 7.19 2dipA16 PHE 74 HZ -0.00 0.01 -0.07 -0.04 7.32 7.21 2dipA16 ARG 75 H -0.01 0.24 0.29 -0.55 8.46 8.43 2dipA16 ARG 75 HA -0.45 0.21 0.81 -0.75 4.34 4.15 2dipA16 ARG 75 HB2 -1.01 0.00 -0.01 -0.04 1.90 0.84 2dipA16 ARG 75 HB3 -1.74 -0.01 -0.08 -0.04 1.80 -0.07 2dipA16 ARG 75 HG2 -0.34 -0.03 0.00 -0.04 1.67 1.26 2dipA16 ARG 75 HG3 -0.23 -0.00 -0.39 -0.04 1.67 1.01 2dipA16 ARG 75 HD2 -0.39 0.22 -0.12 -0.04 3.22 2.89 2dipA16 ARG 75 HD3 -0.85 -0.03 -0.08 -0.04 3.22 2.23 2dipA16 GLU 76 H -0.31 0.17 -0.00 -0.55 8.60 7.90 2dipA16 GLU 76 HA -0.01 0.14 0.89 -0.75 4.29 4.55 2dipA16 GLU 76 HB2 -0.09 0.06 -0.01 -0.04 2.09 2.00 2dipA16 GLU 76 HB3 -0.01 -0.05 0.11 -0.04 1.99 1.99 2dipA16 GLU 76 HG2 0.19 0.01 -0.16 -0.04 2.34 2.35 2dipA16 GLU 76 HG3 -0.11 -0.06 -0.37 -0.04 2.34 1.76 2dipA16 LYS 77 H -0.05 0.07 0.10 -0.55 8.42 7.99 2dipA16 LYS 77 HA -0.05 -0.00 0.31 -0.75 4.32 3.82 2dipA16 LYS 77 HB2 -0.04 0.13 -0.01 -0.04 1.87 1.91 2dipA16 LYS 77 HB3 -0.04 -0.04 0.13 -0.04 1.79 1.79 2dipA16 LYS 77 HG2 -0.07 -0.03 0.09 -0.04 1.46 1.41 2dipA16 LYS 77 HG3 -0.04 0.00 0.09 -0.04 1.46 1.47 2dipA16 LYS 77 HD2 -0.04 0.03 0.02 -0.04 1.69 1.66 2dipA16 LYS 77 HD3 -0.06 0.00 0.03 -0.04 1.68 1.61 2dipA16 LYS 77 HE2 -0.05 0.01 0.01 -0.04 2.99 2.92 2dipA16 LYS 77 HE3 -0.06 -0.02 0.02 -0.04 2.99 2.90 2dipA16 ARG 78 H -0.03 0.04 0.14 -0.55 8.46 8.06 2dipA16 ARG 78 HA -0.06 0.01 0.37 -0.75 4.34 3.89 2dipA16 ARG 78 HB2 -0.02 0.02 0.17 -0.04 1.90 2.03 2dipA16 ARG 78 HB3 -0.03 0.01 0.04 -0.04 1.80 1.79 2dipA16 ARG 78 HG2 -0.02 0.03 0.03 -0.04 1.67 1.67 2dipA16 ARG 78 HG3 -0.03 0.05 -0.01 -0.04 1.67 1.64 2dipA16 ARG 78 HD2 -0.03 0.01 0.11 -0.04 3.22 3.26 2dipA16 ARG 78 HD3 -0.05 0.00 0.16 -0.04 3.22 3.29 2dipA16 ASN 79 H -0.05 0.07 0.19 -0.55 8.53 8.19 2dipA16 ASN 79 HA -0.04 -0.01 0.37 -0.75 4.76 4.32 2dipA16 ASN 79 HB2 -0.03 0.19 -0.29 -0.04 2.88 2.70 2dipA16 ASN 79 HB3 -0.03 -0.01 0.27 -0.04 2.79 2.98 2dipA16 ASN 79 HD21 -0.02 0.02 0.03 -0.04 7.03 7.02 2dipA16 ASN 79 HD22 -0.02 -0.02 0.01 -0.04 7.74 7.67 2dipA16 GLN 80 H -0.10 0.03 -0.03 -0.55 8.47 7.82 2dipA16 GLN 80 HA -0.07 0.15 0.70 -0.75 4.36 4.38 2dipA16 GLN 80 HB2 -0.15 0.15 -0.20 -0.04 2.15 1.91 2dipA16 GLN 80 HB3 -0.12 -0.15 0.11 -0.04 2.02 1.82 2dipA16 GLN 80 HG2 -0.06 0.15 -0.90 -0.04 2.40 1.55 2dipA16 GLN 80 HG3 -0.06 -0.17 -0.27 -0.04 2.39 1.84 2dipA16 GLN 80 HE21 -0.04 0.58 0.39 -0.04 6.97 7.85 2dipA16 GLN 80 HE22 -0.03 -0.12 0.07 -0.04 7.69 7.58 2dipA16 LYS 81 H -0.14 0.26 0.17 -0.55 8.42 8.16 2dipA16 LYS 81 HA -0.23 0.09 0.79 -0.75 4.32 4.22 2dipA16 LYS 81 HB2 -0.05 0.02 0.03 -0.04 1.87 1.83 2dipA16 LYS 81 HB3 0.00 0.01 0.08 -0.04 1.79 1.84 2dipA16 LYS 81 HG2 -0.06 -0.04 -0.65 -0.04 1.46 0.67 2dipA16 LYS 81 HG3 -0.02 -0.01 -0.09 -0.04 1.46 1.31 2dipA16 LYS 81 HD2 0.03 -0.06 0.08 -0.04 1.69 1.70 2dipA16 LYS 81 HD3 -0.05 0.18 0.14 -0.04 1.68 1.91 2dipA16 LYS 81 HE2 0.00 -0.01 -0.03 -0.04 2.99 2.91 2dipA16 LYS 81 HE3 0.02 -0.03 0.01 -0.04 2.99 2.96 2dipA16 TRP 82 H -0.14 0.07 0.12 -0.55 7.97 7.47 2dipA16 TRP 82 HA -0.26 0.08 0.36 -0.75 4.62 4.05 2dipA16 TRP 82 HB2 -0.12 -0.01 -0.03 -0.04 3.23 3.03 2dipA16 TRP 82 HB3 -0.17 0.01 -0.06 -0.04 3.23 2.97 2dipA16 TRP 82 HD1 -0.06 -0.00 0.04 -0.04 7.22 7.16 2dipA16 TRP 82 HE1 -0.04 0.02 -0.02 -0.04 10.20 10.12 2dipA16 TRP 82 HE3 -0.15 0.03 -0.51 -0.04 7.59 6.92 2dipA16 TRP 82 HZ2 -0.02 0.01 -0.07 -0.04 7.44 7.32 2dipA16 TRP 82 HZ3 -0.04 0.07 -0.16 -0.04 7.13 6.96 2dipA16 TRP 82 HH2 0.02 -0.01 -0.13 -0.04 7.19 7.02 2dipA16 ARG 83 H -0.22 0.50 0.29 -0.55 8.46 8.48 2dipA16 ARG 83 HA -0.12 0.10 0.83 -0.75 4.34 4.39 2dipA16 ARG 83 HB2 -1.55 -0.06 0.05 -0.04 1.90 0.30 2dipA16 ARG 83 HB3 -0.21 0.01 0.04 -0.04 1.80 1.60 2dipA16 ARG 83 HG2 -0.25 0.30 -0.30 -0.04 1.67 1.38 2dipA16 ARG 83 HG3 -0.72 -0.02 -0.18 -0.04 1.67 0.71 2dipA16 ARG 83 HD2 -0.07 -0.03 -0.04 -0.04 3.22 3.03 2dipA16 ARG 83 HD3 0.08 -0.05 -0.05 -0.04 3.22 3.15 2dipA16 SER 84 H -0.01 0.15 0.13 -0.55 8.46 8.18 2dipA16 SER 84 HA 0.06 0.04 0.59 -0.75 4.49 4.42 2dipA16 SER 84 HB2 0.05 -0.02 0.17 -0.04 3.95 4.10 2dipA16 SER 84 HB3 0.06 0.12 0.06 -0.04 3.93 4.13 2dipA16 LEU 85 H 0.17 0.25 0.36 -0.55 8.37 8.60 2dipA16 LEU 85 HA 0.27 0.08 0.55 -0.75 4.35 4.50 2dipA16 LEU 85 HB2 0.30 0.08 0.05 -0.04 1.64 2.04 2dipA16 LEU 85 HB3 0.33 0.03 0.09 -0.04 1.64 2.05 2dipA16 LEU 85 HG 0.42 0.01 0.05 -0.04 1.64 2.07 2dipA16 LEU 85 HD13 0.23 -0.02 -0.32 -0.04 0.93 0.78 2dipA16 LEU 85 HD23 0.26 -0.00 -0.01 -0.04 0.89 1.10 2dipA16 GLU 86 H 0.19 0.07 0.14 -0.55 8.60 8.45 2dipA16 GLU 86 HA 0.11 0.11 0.68 -0.75 4.29 4.43 2dipA16 GLU 86 HB2 0.13 -0.06 0.11 -0.04 2.09 2.23 2dipA16 GLU 86 HB3 0.10 0.14 0.00 -0.04 1.99 2.19 2dipA16 GLU 86 HG2 0.09 0.01 0.01 -0.04 2.34 2.40 2dipA16 GLU 86 HG3 0.09 0.03 -0.01 -0.04 2.34 2.41 2dipA16 LYS 87 H 0.08 0.07 0.11 -0.55 8.42 8.13 2dipA16 LYS 87 HA 0.07 0.10 0.40 -0.75 4.32 4.14 2dipA16 LYS 87 HB2 0.06 -0.02 0.07 -0.04 1.87 1.94 2dipA16 LYS 87 HB3 0.05 0.03 0.02 -0.04 1.79 1.84 2dipA16 LYS 87 HG2 0.06 0.06 0.02 -0.04 1.46 1.56 2dipA16 LYS 87 HG3 0.07 -0.00 0.01 -0.04 1.46 1.50 2dipA16 LYS 87 HD2 0.05 -0.01 0.01 -0.04 1.69 1.70 2dipA16 LYS 87 HD3 0.04 -0.01 0.01 -0.04 1.68 1.69 2dipA16 LYS 87 HE2 0.03 -0.03 0.03 -0.04 2.99 2.98 2dipA16 LYS 87 HE3 0.04 -0.01 0.03 -0.04 2.99 3.00 2dipA16 ARG 88 H 0.04 0.09 0.06 -0.55 8.46 8.10 2dipA16 ARG 88 HA 0.15 0.01 0.30 -0.75 4.34 4.05 2dipA16 ARG 88 HB2 0.04 0.04 0.02 -0.04 1.90 1.96 2dipA16 ARG 88 HB3 0.06 -0.03 0.03 -0.04 1.80 1.81 2dipA16 ARG 88 HG2 0.03 0.01 0.04 -0.04 1.67 1.70 2dipA16 ARG 88 HG3 0.03 0.02 0.03 -0.04 1.67 1.70 2dipA16 ARG 88 HD2 0.27 -0.05 0.05 -0.04 3.22 3.45 2dipA16 ARG 88 HD3 0.16 0.02 -0.02 -0.04 3.22 3.34 2dipA16 ALA 89 H 0.08 0.08 0.13 -0.55 8.40 8.15 2dipA16 ALA 89 HA 0.04 0.05 0.35 -0.75 4.34 4.03 2dipA16 ALA 89 HB3 0.01 -0.00 0.09 -0.04 1.41 1.46 2dipA16 ASP 90 H 0.02 0.04 -0.34 -0.55 8.40 7.58 2dipA16 ASP 90 HA 0.02 0.16 0.90 -0.75 4.63 4.96 2dipA16 ASP 90 HB2 0.01 0.06 -0.00 -0.04 2.71 2.73 2dipA16 ASP 90 HB3 0.01 0.00 -0.08 -0.04 2.70 2.58 2dipA16 GLU 91 H 0.02 0.09 0.09 -0.55 8.60 8.25 2dipA16 GLU 91 HA 0.02 0.02 0.37 -0.75 4.29 3.95 2dipA16 GLU 91 HB2 0.02 -0.01 0.13 -0.04 2.09 2.18 2dipA16 GLU 91 HB3 0.01 0.00 -0.02 -0.04 1.99 1.94 2dipA16 GLU 91 HG2 0.02 -0.02 0.03 -0.04 2.34 2.33 2dipA16 GLU 91 HG3 0.01 0.15 0.02 -0.04 2.34 2.49 2dipA16 VAL 92 H 0.01 0.07 0.19 -0.55 8.24 7.96 2dipA16 VAL 92 HA 0.00 0.10 0.60 -0.75 4.13 4.07 2dipA16 VAL 92 HB -0.00 0.04 0.01 -0.04 2.12 2.13 2dipA16 VAL 92 HG13 0.00 0.01 0.06 -0.04 0.97 0.99 2dipA16 VAL 92 HG23 0.01 -0.01 0.09 -0.04 0.95 1.00 2dipA16 SER 93 H -0.00 0.19 0.22 -0.55 8.46 8.33 2dipA16 SER 93 HA 0.00 0.19 0.89 -0.75 4.49 4.82 2dipA16 SER 93 HB2 0.00 0.06 -0.14 -0.04 3.95 3.84 2dipA16 SER 93 HB3 -0.00 -0.01 0.01 -0.04 3.93 3.89 2dipA16 GLY 94 H -0.00 0.23 0.21 -0.55 8.43 8.32 2dipA16 GLY 94 HA2 -0.00 0.16 0.59 -0.51 4.01 4.24 2dipA16 GLY 94 HA3 -0.00 0.06 0.24 -0.51 4.01 3.80 2dipA16 PRO 95 HA -0.00 0.04 0.47 -0.51 4.44 4.44 2dipA16 PRO 95 HB2 -0.00 0.05 0.09 -0.04 2.28 2.38 2dipA16 PRO 95 HB3 -0.00 0.03 0.11 -0.04 2.02 2.11 2dipA16 PRO 95 HG2 -0.00 0.05 0.12 -0.04 2.03 2.16 2dipA16 PRO 95 HG3 -0.01 0.05 0.09 -0.04 2.03 2.13 2dipA16 PRO 95 HD2 -0.01 0.12 0.17 -0.04 3.68 3.92 2dipA16 PRO 95 HD3 -0.01 0.15 0.17 -0.04 3.65 3.92 2dipA16 SER 96 H -0.00 0.22 0.29 -0.55 8.46 8.42 2dipA16 SER 96 HA -0.00 0.04 0.29 -0.75 4.49 4.06 2dipA16 SER 96 HB2 -0.00 0.26 0.01 -0.04 3.95 4.17 2dipA16 SER 96 HB3 -0.00 -0.03 0.20 -0.04 3.93 4.05 2dipA16 SER 97 H -0.00 0.22 -0.26 -0.55 8.46 7.88 2dipA16 SER 97 HA -0.00 0.10 0.45 -0.75 4.49 4.28 2dipA16 SER 97 HB2 -0.00 -0.04 -0.15 -0.04 3.95 3.72 2dipA16 SER 97 HB3 0.00 -0.02 0.11 -0.04 3.93 3.99 2dipA16 GLY 98 H -0.00 0.27 0.10 -0.55 8.43 8.26 2dipA16 GLY 98 HA2 0.00 0.05 0.13 -0.51 4.01 3.69 2dipA16 GLY 98 HA3 0.00 0.13 0.30 -0.51 4.01 3.93