============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. HIS 8 0.900 -2.195 -22.900 2.241 -99.200 -91.000 HIS 34 0.900 -13.311 1.460 1.191 -99.200 -91.000 TRP 35 1.040 -7.357 -4.236 3.764 -99.200 -91.000 TRP6 35 1.020 -6.731 -1.919 3.755 -99.200 -91.000 HIS 46 0.900 -0.531 -11.500 18.055 -99.200 -91.000 TYR 50 0.840 -4.779 -5.822 6.539 -99.200 -91.000 TYR 53 0.840 5.188 -2.251 -1.462 -99.200 -91.000 TYR 54 0.840 0.890 5.217 -3.039 -99.200 -91.000 TRP 55 1.040 2.408 1.426 -10.616 -99.200 -91.000 TRP6 55 1.020 2.136 -0.722 -9.581 -99.200 -91.000 HIS 67 0.900 15.658 1.283 -11.950 -99.200 -91.000 PHE 75 1.000 -3.273 2.670 5.005 -99.200 -91.000 HIS 81 0.900 -12.263 1.959 6.213 -99.200 -91.000 PHE 90 1.000 -8.105 14.899 -16.697 -99.200 -91.000 HIS 92 0.900 -5.579 3.833 -14.176 -99.200 -91.000 TYR 93 0.840 -2.228 8.429 -8.693 -99.200 -91.000 PHE 114 1.000 -6.378 5.735 -6.650 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1uenA16 GLY 1 HA2 0.00 -0.02 0.14 -0.51 4.01 3.62 1uenA16 GLY 1 HA3 0.00 -0.09 0.20 -0.51 4.01 3.62 1uenA16 SER 2 H 0.00 0.12 0.00 -0.55 8.46 8.04 1uenA16 SER 2 HA 0.00 0.19 0.78 -0.75 4.49 4.70 1uenA16 SER 2 HB2 0.00 -0.02 0.04 -0.04 3.95 3.93 1uenA16 SER 2 HB3 0.00 0.08 -0.11 -0.04 3.93 3.86 1uenA16 SER 3 H -0.00 0.33 0.07 -0.55 8.46 8.32 1uenA16 SER 3 HA 0.00 0.09 0.78 -0.75 4.49 4.61 1uenA16 SER 3 HB2 -0.00 0.03 0.04 -0.04 3.95 3.97 1uenA16 SER 3 HB3 0.00 0.06 -0.08 -0.04 3.93 3.87 1uenA16 GLY 4 H 0.00 0.10 -0.03 -0.55 8.43 7.96 1uenA16 GLY 4 HA2 -0.00 0.22 0.71 -0.51 4.01 4.42 1uenA16 GLY 4 HA3 -0.00 -0.01 0.40 -0.51 4.01 3.89 1uenA16 SER 5 H 0.00 0.13 0.09 -0.55 8.46 8.13 1uenA16 SER 5 HA 0.01 0.01 0.42 -0.75 4.49 4.17 1uenA16 SER 5 HB2 0.00 0.03 -0.26 -0.04 3.95 3.69 1uenA16 SER 5 HB3 0.01 0.15 0.07 -0.04 3.93 4.12 1uenA16 SER 6 H 0.00 0.59 0.02 -0.55 8.46 8.52 1uenA16 SER 6 HA 0.01 0.04 0.21 -0.75 4.49 4.00 1uenA16 SER 6 HB2 0.01 -0.06 -0.25 -0.04 3.95 3.61 1uenA16 SER 6 HB3 0.02 0.13 -0.04 -0.04 3.93 4.00 1uenA16 GLY 7 H 0.05 0.21 -0.05 -0.55 8.43 8.10 1uenA16 GLY 7 HA2 0.04 0.03 0.34 -0.51 4.01 3.91 1uenA16 GLY 7 HA3 0.05 0.07 0.54 -0.51 4.01 4.16 1uenA16 HIS 8 H 0.11 0.17 0.02 -0.55 8.41 8.17 1uenA16 HIS 8 HA 0.01 0.10 0.36 -0.75 4.63 4.34 1uenA16 HIS 8 HB2 0.01 -0.04 -0.04 -0.04 3.26 3.15 1uenA16 HIS 8 HB3 0.01 0.06 0.03 -0.04 3.20 3.26 1uenA16 HIS 8 HD2 0.01 0.09 -0.01 -0.04 6.97 7.02 1uenA16 HIS 8 HE1 0.01 -0.04 -0.04 -0.04 7.75 7.64 1uenA16 SER 9 H 0.01 0.14 0.04 -0.55 8.46 8.10 1uenA16 SER 9 HA -0.06 0.21 0.74 -0.75 4.49 4.63 1uenA16 SER 9 HB2 0.01 0.08 -0.22 -0.04 3.95 3.78 1uenA16 SER 9 HB3 -0.00 -0.03 -0.08 -0.04 3.93 3.78 1uenA16 GLY 10 H -0.04 0.16 0.07 -0.55 8.43 8.08 1uenA16 GLY 10 HA2 -0.02 -0.07 0.34 -0.51 4.01 3.74 1uenA16 GLY 10 HA3 -0.04 0.26 0.45 -0.51 4.01 4.17 1uenA16 GLU 11 H -0.02 -0.04 0.16 -0.55 8.60 8.16 1uenA16 GLU 11 HA -0.02 0.21 0.81 -0.75 4.29 4.55 1uenA16 GLU 11 HB2 -0.01 -0.08 0.16 -0.04 2.09 2.12 1uenA16 GLU 11 HB3 -0.01 0.06 0.03 -0.04 1.99 2.03 1uenA16 GLU 11 HG2 -0.01 -0.02 -0.19 -0.04 2.34 2.08 1uenA16 GLU 11 HG3 -0.01 -0.00 -0.01 -0.04 2.34 2.28 1uenA16 ASP 12 H -0.01 -0.10 0.17 -0.55 8.40 7.91 1uenA16 ASP 12 HA 0.00 0.28 0.68 -0.75 4.63 4.84 1uenA16 ASP 12 HB2 -0.00 -0.05 -0.21 -0.04 2.71 2.41 1uenA16 ASP 12 HB3 0.00 -0.03 -0.03 -0.04 2.70 2.60 1uenA16 LEU 13 H -0.01 -0.17 0.08 -0.55 8.37 7.73 1uenA16 LEU 13 HA -0.00 0.08 0.70 -0.75 4.35 4.37 1uenA16 LEU 13 HB2 -0.01 -0.12 0.02 -0.04 1.64 1.49 1uenA16 LEU 13 HB3 -0.00 0.26 -0.10 -0.04 1.64 1.76 1uenA16 LEU 13 HG -0.00 -0.15 -0.05 -0.04 1.64 1.40 1uenA16 LEU 13 HD13 -0.00 0.02 -0.03 -0.04 0.93 0.88 1uenA16 LEU 13 HD23 0.00 0.03 -0.22 -0.04 0.89 0.66 1uenA16 PRO 14 HA 0.00 0.28 0.52 -0.51 4.44 4.73 1uenA16 PRO 14 HB2 0.01 0.03 -0.11 -0.04 2.28 2.18 1uenA16 PRO 14 HB3 0.00 -0.02 -0.03 -0.04 2.02 1.93 1uenA16 PRO 14 HG2 -0.00 0.02 -0.10 -0.04 2.03 1.90 1uenA16 PRO 14 HG3 -0.01 -0.01 -0.06 -0.04 2.03 1.90 1uenA16 PRO 14 HD2 0.00 0.15 -0.18 -0.04 3.68 3.61 1uenA16 PRO 14 HD3 -0.00 0.02 0.09 -0.04 3.65 3.72 1uenA16 MET 15 H 0.01 0.74 0.26 -0.55 8.47 8.93 1uenA16 MET 15 HA 0.01 0.11 0.38 -0.75 4.52 4.27 1uenA16 MET 15 HB2 0.02 -0.09 0.14 -0.04 2.15 2.18 1uenA16 MET 15 HB3 -0.03 -0.08 -0.02 -0.04 2.03 1.86 1uenA16 MET 15 HG2 -0.09 0.05 -0.22 -0.04 2.63 2.34 1uenA16 MET 15 HG3 -0.06 0.19 -0.02 -0.04 2.56 2.63 1uenA16 MET 15 HE3 -0.11 0.02 -0.11 -0.04 2.10 1.85 1uenA16 VAL 16 H 0.06 0.11 0.06 -0.55 8.24 7.93 1uenA16 VAL 16 HA 0.07 0.20 0.77 -0.75 4.13 4.42 1uenA16 VAL 16 HB 0.07 0.03 0.15 -0.04 2.12 2.32 1uenA16 VAL 16 HG13 0.13 -0.00 -0.18 -0.04 0.97 0.88 1uenA16 VAL 16 HG23 0.09 -0.02 -0.08 -0.04 0.95 0.89 1uenA16 ALA 17 H 0.06 0.19 0.13 -0.55 8.40 8.24 1uenA16 ALA 17 HA 0.08 0.09 0.79 -0.75 4.34 4.55 1uenA16 ALA 17 HB3 0.05 0.02 -0.17 -0.04 1.41 1.27 1uenA16 PRO 18 HA 0.13 0.01 0.41 -0.51 4.44 4.48 1uenA16 PRO 18 HB2 0.20 -0.18 0.13 -0.04 2.28 2.39 1uenA16 PRO 18 HB3 0.24 0.19 0.21 -0.04 2.02 2.61 1uenA16 PRO 18 HG2 0.01 0.04 0.08 -0.04 2.03 2.12 1uenA16 PRO 18 HG3 -0.04 0.03 0.02 -0.04 2.03 2.00 1uenA16 PRO 18 HD2 0.05 0.19 0.25 -0.04 3.68 4.13 1uenA16 PRO 18 HD3 0.13 0.09 0.20 -0.04 3.65 4.03 1uenA16 GLY 19 H 0.10 0.03 0.14 -0.55 8.43 8.15 1uenA16 GLY 19 HA2 0.06 0.13 0.25 -0.51 4.01 3.94 1uenA16 GLY 19 HA3 0.06 -0.03 0.37 -0.51 4.01 3.90 1uenA16 ASN 20 H 0.04 0.08 0.11 -0.55 8.53 8.22 1uenA16 ASN 20 HA 0.04 0.08 0.53 -0.75 4.76 4.66 1uenA16 ASN 20 HB2 0.02 -0.02 0.15 -0.04 2.88 2.99 1uenA16 ASN 20 HB3 0.02 -0.05 0.22 -0.04 2.79 2.94 1uenA16 ASN 20 HD21 0.02 0.01 -0.24 -0.04 7.03 6.77 1uenA16 ASN 20 HD22 0.01 -0.03 -0.05 -0.04 7.74 7.63 1uenA16 VAL 21 H 0.07 0.26 0.34 -0.55 8.24 8.36 1uenA16 VAL 21 HA 0.12 0.11 0.59 -0.75 4.13 4.20 1uenA16 VAL 21 HB 0.07 0.01 0.10 -0.04 2.12 2.25 1uenA16 VAL 21 HG13 0.14 -0.01 -0.11 -0.04 0.97 0.95 1uenA16 VAL 21 HG23 0.12 0.02 0.06 -0.04 0.95 1.11 1uenA16 ARG 22 H 0.09 0.71 0.45 -0.55 8.46 9.16 1uenA16 ARG 22 HA 0.02 0.13 0.70 -0.75 4.34 4.44 1uenA16 ARG 22 HB2 -0.06 -0.04 0.04 -0.04 1.90 1.79 1uenA16 ARG 22 HB3 -0.05 -0.02 0.10 -0.04 1.80 1.79 1uenA16 ARG 22 HG2 -0.02 0.11 -0.29 -0.04 1.67 1.43 1uenA16 ARG 22 HG3 -0.07 -0.07 -0.04 -0.04 1.67 1.45 1uenA16 ARG 22 HD2 -0.02 -0.06 0.07 -0.04 3.22 3.17 1uenA16 ARG 22 HD3 0.00 0.26 -0.00 -0.04 3.22 3.44 1uenA16 VAL 23 H 0.01 0.35 0.25 -0.55 8.24 8.30 1uenA16 VAL 23 HA 0.06 0.11 0.78 -0.75 4.13 4.33 1uenA16 VAL 23 HB -0.09 -0.01 0.08 -0.04 2.12 2.06 1uenA16 VAL 23 HG13 0.05 0.02 -0.26 -0.04 0.97 0.73 1uenA16 VAL 23 HG23 -0.49 0.01 -0.20 -0.04 0.95 0.23 1uenA16 ASN 24 H -0.08 0.82 0.36 -0.55 8.53 9.08 1uenA16 ASN 24 HA -0.04 0.13 0.79 -0.75 4.76 4.88 1uenA16 ASN 24 HB2 -0.01 0.03 -0.08 -0.04 2.88 2.78 1uenA16 ASN 24 HB3 0.11 -0.04 0.03 -0.04 2.79 2.84 1uenA16 ASN 24 HD21 0.01 -0.06 -0.18 -0.04 7.03 6.76 1uenA16 ASN 24 HD22 -0.02 0.07 -0.20 -0.04 7.74 7.55 1uenA16 VAL 25 H -0.04 0.22 0.10 -0.55 8.24 7.97 1uenA16 VAL 25 HA -0.12 0.03 0.90 -0.75 4.13 4.20 1uenA16 VAL 25 HB 0.03 -0.01 0.19 -0.04 2.12 2.29 1uenA16 VAL 25 HG13 0.07 0.03 -0.04 -0.04 0.97 0.98 1uenA16 VAL 25 HG23 0.09 0.06 -0.10 -0.04 0.95 0.96 1uenA16 VAL 26 H -0.08 0.15 0.12 -0.55 8.24 7.88 1uenA16 VAL 26 HA -0.02 0.08 0.46 -0.75 4.13 3.90 1uenA16 VAL 26 HB -0.03 -0.00 -0.09 -0.04 2.12 1.95 1uenA16 VAL 26 HG13 -0.05 0.01 -0.15 -0.04 0.97 0.74 1uenA16 VAL 26 HG23 -0.07 -0.02 -0.28 -0.04 0.95 0.55 1uenA16 ASN 27 H -0.02 0.42 0.12 -0.55 8.53 8.51 1uenA16 ASN 27 HA 0.01 0.22 0.74 -0.75 4.76 4.98 1uenA16 ASN 27 HB2 0.01 -0.13 0.04 -0.04 2.88 2.76 1uenA16 ASN 27 HB3 0.01 -0.07 0.14 -0.04 2.79 2.83 1uenA16 ASN 27 HD21 0.00 -0.03 -0.05 -0.04 7.03 6.90 1uenA16 ASN 27 HD22 -0.00 0.04 -0.08 -0.04 7.74 7.66 1uenA16 SER 28 H 0.03 0.14 0.10 -0.55 8.46 8.19 1uenA16 SER 28 HA 0.08 0.13 0.52 -0.75 4.49 4.47 1uenA16 SER 28 HB2 0.07 0.07 -0.11 -0.04 3.95 3.94 1uenA16 SER 28 HB3 0.07 -0.01 0.02 -0.04 3.93 3.97 1uenA16 THR 29 H 0.03 0.01 -0.17 -0.55 8.28 7.60 1uenA16 THR 29 HA 0.04 0.22 0.41 -0.75 4.39 4.30 1uenA16 THR 29 HB 0.03 0.06 0.05 -0.04 4.32 4.42 1uenA16 THR 29 HG23 0.06 0.00 -0.33 -0.04 1.22 0.91 1uenA16 LEU 30 H 0.01 0.30 -0.24 -0.55 8.37 7.89 1uenA16 LEU 30 HA -0.04 0.39 0.79 -0.75 4.35 4.74 1uenA16 LEU 30 HB2 -0.01 -0.02 -0.05 -0.04 1.64 1.52 1uenA16 LEU 30 HB3 -0.02 -0.12 0.02 -0.04 1.64 1.49 1uenA16 LEU 30 HG -0.05 0.03 -0.16 -0.04 1.64 1.43 1uenA16 LEU 30 HD13 -0.02 0.00 -0.13 -0.04 0.93 0.74 1uenA16 LEU 30 HD23 -0.01 -0.00 -0.07 -0.04 0.89 0.76 1uenA16 ALA 31 H -0.12 0.41 0.18 -0.55 8.40 8.33 1uenA16 ALA 31 HA -0.21 -0.02 0.81 -0.75 4.34 4.16 1uenA16 ALA 31 HB3 -0.60 0.05 -0.04 -0.04 1.41 0.78 1uenA16 GLU 32 H -0.28 0.79 0.39 -0.55 8.60 8.95 1uenA16 GLU 32 HA -0.23 0.20 0.96 -0.75 4.29 4.46 1uenA16 GLU 32 HB2 -0.14 -0.05 -0.17 -0.04 2.09 1.69 1uenA16 GLU 32 HB3 -0.12 -0.02 0.05 -0.04 1.99 1.86 1uenA16 GLU 32 HG2 -0.79 -0.01 -0.18 -0.04 2.34 1.32 1uenA16 GLU 32 HG3 -0.37 0.13 0.05 -0.04 2.34 2.11 1uenA16 VAL 33 H -0.29 0.75 0.40 -0.55 8.24 8.55 1uenA16 VAL 33 HA -0.04 0.17 1.04 -0.75 4.13 4.55 1uenA16 VAL 33 HB 0.09 -0.02 -0.04 -0.04 2.12 2.10 1uenA16 VAL 33 HG13 0.16 0.02 -0.16 -0.04 0.97 0.95 1uenA16 VAL 33 HG23 -0.14 -0.02 -0.30 -0.04 0.95 0.45 1uenA16 HIS 34 H 0.17 0.84 0.35 -0.55 8.41 9.22 1uenA16 HIS 34 HA -0.41 0.21 1.07 -0.75 4.63 4.74 1uenA16 HIS 34 HB2 -0.12 -0.04 0.06 -0.04 3.26 3.12 1uenA16 HIS 34 HB3 -0.24 0.07 0.00 -0.04 3.20 3.00 1uenA16 HIS 34 HD2 -0.13 0.02 -0.35 -0.04 6.97 6.46 1uenA16 HIS 34 HE1 -0.34 -0.01 -0.12 -0.04 7.75 7.23 1uenA16 TRP 35 H -0.70 0.81 0.36 -0.55 7.97 7.89 1uenA16 TRP 35 HA -0.04 0.13 0.73 -0.75 4.62 4.68 1uenA16 TRP 35 HB2 -0.10 -0.07 0.09 -0.04 3.23 3.11 1uenA16 TRP 35 HB3 -0.10 -0.02 -0.12 -0.04 3.23 2.94 1uenA16 TRP 35 HD1 -0.46 0.11 -0.23 -0.04 7.22 6.60 1uenA16 TRP 35 HE1 -2.00 0.16 -0.07 -0.04 10.20 8.25 1uenA16 TRP 35 HE3 -0.19 -0.10 -0.41 -0.04 7.59 6.85 1uenA16 TRP 35 HZ2 -0.22 0.20 -0.22 -0.04 7.44 7.16 1uenA16 TRP 35 HZ3 -0.47 -0.03 -0.25 -0.04 7.13 6.35 1uenA16 TRP 35 HH2 -0.85 -0.01 -0.51 -0.04 7.19 5.79 1uenA16 ASP 36 H 0.25 0.09 0.08 -0.55 8.40 8.28 1uenA16 ASP 36 HA 0.00 0.24 0.78 -0.75 4.63 4.91 1uenA16 ASP 36 HB2 0.04 0.09 0.01 -0.04 2.71 2.81 1uenA16 ASP 36 HB3 0.09 -0.08 0.02 -0.04 2.70 2.69 1uenA16 PRO 37 HA 0.27 0.10 0.55 -0.51 4.44 4.85 1uenA16 PRO 37 HB2 0.10 0.04 0.07 -0.04 2.28 2.45 1uenA16 PRO 37 HB3 0.10 0.08 0.07 -0.04 2.02 2.23 1uenA16 PRO 37 HG2 0.03 0.00 0.13 -0.04 2.03 2.16 1uenA16 PRO 37 HG3 0.00 0.02 0.09 -0.04 2.03 2.10 1uenA16 PRO 37 HD2 0.02 0.06 0.19 -0.04 3.68 3.90 1uenA16 PRO 37 HD3 -0.04 0.22 0.22 -0.04 3.65 4.00 1uenA16 VAL 38 H 0.28 0.19 0.16 -0.55 8.24 8.32 1uenA16 VAL 38 HA 0.11 0.05 0.25 -0.75 4.13 3.79 1uenA16 VAL 38 HB 0.10 -0.00 -0.02 -0.04 2.12 2.16 1uenA16 VAL 38 HG13 0.15 0.03 -0.21 -0.04 0.97 0.90 1uenA16 VAL 38 HG23 0.18 0.02 -0.09 -0.04 0.95 1.02 1uenA16 PRO 39 HA 0.04 0.15 0.45 -0.51 4.44 4.57 1uenA16 PRO 39 HB2 0.05 -0.25 0.02 -0.04 2.28 2.05 1uenA16 PRO 39 HB3 0.04 0.07 0.12 -0.04 2.02 2.20 1uenA16 PRO 39 HG2 0.05 0.07 0.06 -0.04 2.03 2.17 1uenA16 PRO 39 HG3 0.05 0.11 0.08 -0.04 2.03 2.23 1uenA16 PRO 39 HD2 0.07 0.06 0.15 -0.04 3.68 3.91 1uenA16 PRO 39 HD3 0.07 0.18 0.17 -0.04 3.65 4.02 1uenA16 LEU 40 H 0.02 0.15 0.16 -0.55 8.37 8.16 1uenA16 LEU 40 HA 0.01 0.12 0.44 -0.75 4.35 4.15 1uenA16 LEU 40 HB2 -0.01 -0.04 0.09 -0.04 1.64 1.64 1uenA16 LEU 40 HB3 -0.03 0.12 -0.00 -0.04 1.64 1.69 1uenA16 LEU 40 HG -0.04 0.03 0.04 -0.04 1.64 1.62 1uenA16 LEU 40 HD13 -0.04 0.04 -0.00 -0.04 0.93 0.89 1uenA16 LEU 40 HD23 0.01 0.01 0.03 -0.04 0.89 0.90 1uenA16 LYS 41 H 0.02 -0.00 -0.24 -0.55 8.42 7.65 1uenA16 LYS 41 HA 0.01 0.16 0.37 -0.75 4.32 4.10 1uenA16 LYS 41 HB2 0.03 -0.06 0.06 -0.04 1.87 1.85 1uenA16 LYS 41 HB3 0.04 0.06 -0.08 -0.04 1.79 1.77 1uenA16 LYS 41 HG2 0.03 0.02 -0.02 -0.04 1.46 1.45 1uenA16 LYS 41 HG3 0.01 0.07 0.01 -0.04 1.46 1.52 1uenA16 LYS 41 HD2 0.01 -0.06 -0.06 -0.04 1.69 1.54 1uenA16 LYS 41 HD3 0.01 -0.01 -0.01 -0.04 1.68 1.63 1uenA16 LYS 41 HE2 0.01 0.02 -0.01 -0.04 2.99 2.97 1uenA16 LYS 41 HE3 0.00 0.06 -0.02 -0.04 2.99 2.99 1uenA16 SER 42 H 0.04 0.12 -0.26 -0.55 8.46 7.81 1uenA16 SER 42 HA 0.03 0.11 0.39 -0.75 4.49 4.27 1uenA16 SER 42 HB2 0.07 -0.13 0.05 -0.04 3.95 3.90 1uenA16 SER 42 HB3 0.08 -0.00 0.04 -0.04 3.93 4.01 1uenA16 ILE 43 H 0.02 0.30 -0.42 -0.55 8.25 7.60 1uenA16 ILE 43 HA 0.01 0.02 0.34 -0.75 4.18 3.79 1uenA16 ILE 43 HB 0.00 0.11 -0.06 -0.04 1.89 1.91 1uenA16 ILE 43 HG12 -0.01 -0.02 -0.10 -0.04 1.49 1.31 1uenA16 ILE 43 HG13 0.03 0.04 -0.14 -0.04 1.21 1.10 1uenA16 ILE 43 HG23 -0.00 -0.08 -0.43 -0.04 0.93 0.38 1uenA16 ILE 43 HD13 0.02 -0.02 -0.22 -0.04 0.88 0.62 1uenA16 ARG 44 H 0.00 0.26 -0.64 -0.55 8.46 7.54 1uenA16 ARG 44 HA -0.00 0.04 0.25 -0.75 4.34 3.86 1uenA16 ARG 44 HB2 -0.01 0.11 -0.34 -0.04 1.90 1.63 1uenA16 ARG 44 HB3 -0.01 0.03 0.03 -0.04 1.80 1.81 1uenA16 ARG 44 HG2 -0.02 -0.03 0.02 -0.04 1.67 1.60 1uenA16 ARG 44 HG3 -0.03 0.04 -0.17 -0.04 1.67 1.47 1uenA16 ARG 44 HD2 -0.07 -0.05 -0.18 -0.04 3.22 2.87 1uenA16 ARG 44 HD3 -0.04 -0.06 -0.44 -0.04 3.22 2.64 1uenA16 GLY 45 H 0.02 0.25 -1.04 -0.55 8.43 7.11 1uenA16 GLY 45 HA2 0.04 0.11 0.64 -0.51 4.01 4.28 1uenA16 GLY 45 HA3 0.08 -0.03 0.27 -0.51 4.01 3.83 1uenA16 HIS 46 H 0.13 0.19 0.14 -0.55 8.41 8.32 1uenA16 HIS 46 HA -0.01 0.13 0.78 -0.75 4.63 4.78 1uenA16 HIS 46 HB2 -0.01 -0.07 0.08 -0.04 3.26 3.22 1uenA16 HIS 46 HB3 -0.01 0.11 -0.15 -0.04 3.20 3.11 1uenA16 HIS 46 HD2 -0.00 -0.05 -0.19 -0.04 6.97 6.68 1uenA16 HIS 46 HE1 0.00 -0.01 -0.01 -0.04 7.75 7.68 1uenA16 LEU 47 H 0.01 0.15 0.13 -0.55 8.37 8.11 1uenA16 LEU 47 HA -0.06 0.17 0.77 -0.75 4.35 4.48 1uenA16 LEU 47 HB2 -0.06 0.00 0.07 -0.04 1.64 1.61 1uenA16 LEU 47 HB3 -0.02 -0.05 0.10 -0.04 1.64 1.63 1uenA16 LEU 47 HG -0.15 0.01 -0.43 -0.04 1.64 1.03 1uenA16 LEU 47 HD13 -0.63 0.03 0.01 -0.04 0.93 0.31 1uenA16 LEU 47 HD23 -0.01 0.01 -0.10 -0.04 0.89 0.75 1uenA16 GLN 48 H -0.04 0.61 0.42 -0.55 8.47 8.91 1uenA16 GLN 48 HA 0.01 0.04 0.69 -0.75 4.36 4.34 1uenA16 GLN 48 HB2 -0.03 0.05 -0.20 -0.04 2.15 1.93 1uenA16 GLN 48 HB3 -0.01 -0.02 -0.11 -0.04 2.02 1.84 1uenA16 GLN 48 HG2 -0.00 -0.12 -0.26 -0.04 2.40 1.98 1uenA16 GLN 48 HG3 -0.01 0.14 -0.37 -0.04 2.39 2.11 1uenA16 GLN 48 HE21 -0.00 -0.03 -0.12 -0.04 6.97 6.77 1uenA16 GLN 48 HE22 -0.02 -0.01 -0.03 -0.04 7.69 7.59 1uenA16 GLY 49 H -0.12 0.37 0.24 -0.55 8.43 8.38 1uenA16 GLY 49 HA2 -0.03 0.22 0.36 -0.51 4.01 4.05 1uenA16 GLY 49 HA3 0.02 0.07 0.44 -0.51 4.01 4.03 1uenA16 TYR 50 H 0.23 0.79 0.30 -0.55 8.29 9.06 1uenA16 TYR 50 HA -0.07 0.19 0.93 -0.75 4.56 4.86 1uenA16 TYR 50 HB2 0.02 0.02 0.07 -0.04 3.06 3.13 1uenA16 TYR 50 HB3 -0.61 -0.04 -0.09 -0.04 2.98 2.20 1uenA16 TYR 50 HD2 0.06 0.05 -0.13 -0.04 7.15 7.08 1uenA16 TYR 50 HE2 0.20 0.02 -0.13 -0.04 6.85 6.91 1uenA16 ARG 51 H 0.04 0.78 0.33 -0.55 8.46 9.06 1uenA16 ARG 51 HA -0.01 0.21 1.01 -0.75 4.34 4.80 1uenA16 ARG 51 HB2 0.01 -0.05 -0.01 -0.04 1.90 1.82 1uenA16 ARG 51 HB3 0.09 0.01 0.15 -0.04 1.80 2.01 1uenA16 ARG 51 HG2 -0.23 0.02 -0.23 -0.04 1.67 1.19 1uenA16 ARG 51 HG3 -0.14 0.04 0.02 -0.04 1.67 1.55 1uenA16 ARG 51 HD2 0.21 -0.00 -0.06 -0.04 3.22 3.32 1uenA16 ARG 51 HD3 -0.25 -0.00 -0.08 -0.04 3.22 2.85 1uenA16 ILE 52 H 0.03 0.55 0.24 -0.55 8.25 8.52 1uenA16 ILE 52 HA 0.06 0.27 0.96 -0.75 4.18 4.71 1uenA16 ILE 52 HB 0.26 -0.06 -0.00 -0.04 1.89 2.04 1uenA16 ILE 52 HG12 -0.23 0.00 -0.21 -0.04 1.49 1.01 1uenA16 ILE 52 HG13 0.00 -0.01 -0.27 -0.04 1.21 0.89 1uenA16 ILE 52 HG23 0.13 -0.02 -0.30 -0.04 0.93 0.70 1uenA16 ILE 52 HD13 -0.06 -0.01 -0.25 -0.04 0.88 0.52 1uenA16 TYR 53 H 0.30 0.70 0.34 -0.55 8.29 9.08 1uenA16 TYR 53 HA 0.18 0.30 0.94 -0.75 4.56 5.22 1uenA16 TYR 53 HB2 0.17 -0.00 0.12 -0.04 3.06 3.30 1uenA16 TYR 53 HB3 0.26 -0.00 0.05 -0.04 2.98 3.24 1uenA16 TYR 53 HD2 0.08 0.04 -0.09 -0.04 7.15 7.15 1uenA16 TYR 53 HE2 0.03 0.00 -0.07 -0.04 6.85 6.77 1uenA16 TYR 54 H 0.19 0.71 0.23 -0.55 8.29 8.87 1uenA16 TYR 54 HA -0.04 0.14 0.45 -0.75 4.56 4.36 1uenA16 TYR 54 HB2 0.01 0.05 0.05 -0.04 3.06 3.13 1uenA16 TYR 54 HB3 0.06 0.02 -0.06 -0.04 2.98 2.96 1uenA16 TYR 54 HD2 0.07 -0.01 -0.50 -0.04 7.15 6.67 1uenA16 TYR 54 HE2 0.01 0.05 -0.40 -0.04 6.85 6.47 1uenA16 TRP 55 H -0.17 0.72 0.36 -0.55 7.97 8.33 1uenA16 TRP 55 HA 0.04 0.11 0.51 -0.75 4.62 4.52 1uenA16 TRP 55 HB2 0.03 0.00 0.05 -0.04 3.23 3.27 1uenA16 TRP 55 HB3 0.03 0.02 -0.02 -0.04 3.23 3.21 1uenA16 TRP 55 HD1 0.01 0.32 -0.27 -0.04 7.22 7.24 1uenA16 TRP 55 HE1 0.02 -0.02 -0.12 -0.04 10.20 10.03 1uenA16 TRP 55 HE3 0.10 -0.01 -0.36 -0.04 7.59 7.27 1uenA16 TRP 55 HZ2 0.03 0.00 -0.09 -0.04 7.44 7.34 1uenA16 TRP 55 HZ3 0.07 0.01 -0.19 -0.04 7.13 6.98 1uenA16 TRP 55 HH2 0.03 0.01 -0.12 -0.04 7.19 7.08 1uenA16 LYS 56 H 0.29 0.12 0.14 -0.55 8.42 8.42 1uenA16 LYS 56 HA -0.37 0.16 0.69 -0.75 4.32 4.05 1uenA16 LYS 56 HB2 0.17 -0.03 0.14 -0.04 1.87 2.11 1uenA16 LYS 56 HB3 0.06 -0.05 -0.02 -0.04 1.79 1.74 1uenA16 LYS 56 HG2 -0.01 0.00 0.05 -0.04 1.46 1.46 1uenA16 LYS 56 HG3 0.05 -0.05 -0.00 -0.04 1.46 1.41 1uenA16 LYS 56 HD2 -0.11 -0.11 -0.23 -0.04 1.69 1.20 1uenA16 LYS 56 HD3 -0.50 0.21 0.14 -0.04 1.68 1.49 1uenA16 LYS 56 HE2 -0.13 0.13 0.04 -0.04 2.99 2.98 1uenA16 LYS 56 HE3 -0.07 -0.02 -0.00 -0.04 2.99 2.85 1uenA16 THR 57 H -0.42 0.78 0.31 -0.55 8.28 8.41 1uenA16 THR 57 HA 0.09 0.09 0.65 -0.75 4.39 4.47 1uenA16 THR 57 HB -0.08 -0.01 -0.39 -0.04 4.32 3.79 1uenA16 THR 57 HG23 0.18 0.00 -0.05 -0.04 1.22 1.31 1uenA16 GLN 58 H 0.01 0.10 0.07 -0.55 8.47 8.10 1uenA16 GLN 58 HA -0.05 -0.01 0.37 -0.75 4.36 3.92 1uenA16 GLN 58 HB2 -0.11 -0.01 0.13 -0.04 2.15 2.13 1uenA16 GLN 58 HB3 -0.12 0.07 0.15 -0.04 2.02 2.09 1uenA16 GLN 58 HG2 -0.14 -0.08 -0.07 -0.04 2.40 2.07 1uenA16 GLN 58 HG3 -0.30 0.02 -0.03 -0.04 2.39 2.04 1uenA16 GLN 58 HE21 -0.19 0.01 -0.01 -0.04 6.97 6.75 1uenA16 GLN 58 HE22 -0.11 -0.01 0.00 -0.04 7.69 7.53 1uenA16 SER 59 H -0.01 -0.03 -0.06 -0.55 8.46 7.81 1uenA16 SER 59 HA -0.02 0.08 0.32 -0.75 4.49 4.12 1uenA16 SER 59 HB2 0.01 -0.02 0.06 -0.04 3.95 3.96 1uenA16 SER 59 HB3 0.01 -0.04 -0.03 -0.04 3.93 3.82 1uenA16 SER 60 H 0.01 0.05 0.12 -0.55 8.46 8.09 1uenA16 SER 60 HA 0.03 0.06 0.60 -0.75 4.49 4.43 1uenA16 SER 60 HB2 0.03 0.01 0.14 -0.04 3.95 4.09 1uenA16 SER 60 HB3 0.02 -0.01 0.04 -0.04 3.93 3.94 1uenA16 SER 61 H 0.02 0.07 0.11 -0.55 8.46 8.12 1uenA16 SER 61 HA 0.01 0.08 0.41 -0.75 4.49 4.23 1uenA16 SER 61 HB2 0.01 0.01 0.02 -0.04 3.95 3.96 1uenA16 SER 61 HB3 0.01 -0.04 0.10 -0.04 3.93 3.96 1uenA16 LYS 62 H 0.00 0.11 0.14 -0.55 8.42 8.12 1uenA16 LYS 62 HA 0.00 0.02 0.33 -0.75 4.32 3.92 1uenA16 LYS 62 HB2 0.01 -0.06 -0.05 -0.04 1.87 1.72 1uenA16 LYS 62 HB3 0.01 0.11 0.07 -0.04 1.79 1.94 1uenA16 LYS 62 HG2 0.00 0.02 0.10 -0.04 1.46 1.54 1uenA16 LYS 62 HG3 0.00 -0.01 0.06 -0.04 1.46 1.47 1uenA16 LYS 62 HD2 0.00 -0.02 0.00 -0.04 1.69 1.64 1uenA16 LYS 62 HD3 0.01 0.01 0.02 -0.04 1.68 1.68 1uenA16 LYS 62 HE2 0.00 0.01 0.01 -0.04 2.99 2.97 1uenA16 LYS 62 HE3 0.00 -0.01 0.01 -0.04 2.99 2.95 1uenA16 ARG 63 H 0.00 0.05 -0.19 -0.55 8.46 7.77 1uenA16 ARG 63 HA 0.01 0.17 0.85 -0.75 4.34 4.61 1uenA16 ARG 63 HB2 0.01 0.10 -0.05 -0.04 1.90 1.92 1uenA16 ARG 63 HB3 0.01 -0.05 -0.07 -0.04 1.80 1.65 1uenA16 ARG 63 HG2 0.01 0.04 -0.05 -0.04 1.67 1.63 1uenA16 ARG 63 HG3 0.01 0.10 -0.27 -0.04 1.67 1.48 1uenA16 ARG 63 HD2 0.02 -0.12 0.01 -0.04 3.22 3.08 1uenA16 ARG 63 HD3 0.02 -0.01 -0.02 -0.04 3.22 3.16 1uenA16 ASN 64 H 0.00 0.32 0.19 -0.55 8.53 8.50 1uenA16 ASN 64 HA -0.01 0.10 0.59 -0.75 4.76 4.70 1uenA16 ASN 64 HB2 -0.01 0.05 0.07 -0.04 2.88 2.95 1uenA16 ASN 64 HB3 -0.00 0.03 -0.18 -0.04 2.79 2.60 1uenA16 ASN 64 HD21 -0.01 0.05 -0.24 -0.04 7.03 6.80 1uenA16 ASN 64 HD22 -0.00 -0.04 -0.14 -0.04 7.74 7.52 1uenA16 ARG 65 H -0.02 0.35 0.21 -0.55 8.46 8.45 1uenA16 ARG 65 HA -0.00 0.09 0.29 -0.75 4.34 3.97 1uenA16 ARG 65 HB2 -0.01 0.02 0.00 -0.04 1.90 1.87 1uenA16 ARG 65 HB3 0.00 0.00 0.21 -0.04 1.80 1.97 1uenA16 ARG 65 HG2 0.01 0.06 0.25 -0.04 1.67 1.95 1uenA16 ARG 65 HG3 0.01 -0.02 -0.18 -0.04 1.67 1.43 1uenA16 ARG 65 HD2 0.02 -0.00 0.03 -0.04 3.22 3.23 1uenA16 ARG 65 HD3 0.02 -0.04 0.06 -0.04 3.22 3.22 1uenA16 ARG 66 H -0.00 0.08 0.15 -0.55 8.46 8.13 1uenA16 ARG 66 HA -0.10 0.19 0.89 -0.75 4.34 4.57 1uenA16 ARG 66 HB2 -0.02 -0.01 -0.05 -0.04 1.90 1.78 1uenA16 ARG 66 HB3 0.01 -0.06 0.14 -0.04 1.80 1.84 1uenA16 ARG 66 HG2 -0.08 0.04 0.06 -0.04 1.67 1.65 1uenA16 ARG 66 HG3 -0.03 -0.01 0.00 -0.04 1.67 1.59 1uenA16 ARG 66 HD2 -0.30 -0.02 -0.10 -0.04 3.22 2.75 1uenA16 ARG 66 HD3 -0.30 0.02 -0.06 -0.04 3.22 2.84 1uenA16 HIS 67 H 0.07 0.00 0.17 -0.55 8.41 8.11 1uenA16 HIS 67 HA -0.06 0.23 0.80 -0.75 4.63 4.84 1uenA16 HIS 67 HB2 -0.03 -0.03 0.07 -0.04 3.26 3.23 1uenA16 HIS 67 HB3 -0.05 0.03 0.13 -0.04 3.20 3.27 1uenA16 HIS 67 HD2 -0.05 0.03 0.05 -0.04 6.97 6.96 1uenA16 HIS 67 HE1 -0.02 0.00 -0.03 -0.04 7.75 7.66 1uenA16 ILE 68 H 0.04 0.26 0.15 -0.55 8.25 8.15 1uenA16 ILE 68 HA -0.01 0.12 0.72 -0.75 4.18 4.25 1uenA16 ILE 68 HB -0.22 0.01 0.06 -0.04 1.89 1.70 1uenA16 ILE 68 HG12 -0.09 0.06 -0.11 -0.04 1.49 1.32 1uenA16 ILE 68 HG13 -0.13 -0.04 -0.49 -0.04 1.21 0.51 1uenA16 ILE 68 HG23 -0.18 0.01 -0.18 -0.04 0.93 0.54 1uenA16 ILE 68 HD13 -0.30 0.01 -0.08 -0.04 0.88 0.46 1uenA16 GLU 69 H 0.02 0.20 0.03 -0.55 8.60 8.30 1uenA16 GLU 69 HA 0.01 0.14 0.53 -0.75 4.29 4.22 1uenA16 GLU 69 HB2 0.01 0.06 0.13 -0.04 2.09 2.25 1uenA16 GLU 69 HB3 0.02 -0.01 0.10 -0.04 1.99 2.06 1uenA16 GLU 69 HG2 0.05 -0.05 0.12 -0.04 2.34 2.42 1uenA16 GLU 69 HG3 0.07 -0.01 0.13 -0.04 2.34 2.49 1uenA16 LYS 70 H 0.00 0.56 -0.45 -0.55 8.42 7.98 1uenA16 LYS 70 HA 0.21 0.10 0.65 -0.75 4.32 4.52 1uenA16 LYS 70 HB2 0.07 -0.02 0.19 -0.04 1.87 2.07 1uenA16 LYS 70 HB3 0.24 0.04 0.06 -0.04 1.79 2.08 1uenA16 LYS 70 HG2 -0.24 -0.03 -0.06 -0.04 1.46 1.09 1uenA16 LYS 70 HG3 -0.14 0.07 0.04 -0.04 1.46 1.39 1uenA16 LYS 70 HD2 -0.16 0.00 0.01 -0.04 1.69 1.51 1uenA16 LYS 70 HD3 -0.37 0.01 -0.05 -0.04 1.68 1.23 1uenA16 LYS 70 HE2 -0.85 -0.02 -0.04 -0.04 2.99 2.05 1uenA16 LYS 70 HE3 -0.32 -0.03 0.02 -0.04 2.99 2.62 1uenA16 LYS 71 H -0.09 0.54 0.50 -0.55 8.42 8.81 1uenA16 LYS 71 HA -0.17 0.03 0.48 -0.75 4.32 3.91 1uenA16 LYS 71 HB2 -0.40 0.10 0.18 -0.04 1.87 1.72 1uenA16 LYS 71 HB3 -1.80 -0.04 -0.04 -0.04 1.79 -0.13 1uenA16 LYS 71 HG2 -0.24 0.06 0.07 -0.04 1.46 1.31 1uenA16 LYS 71 HG3 -0.15 -0.03 0.09 -0.04 1.46 1.32 1uenA16 LYS 71 HD2 -0.07 0.00 0.03 -0.04 1.69 1.61 1uenA16 LYS 71 HD3 -0.04 -0.00 -0.04 -0.04 1.68 1.56 1uenA16 LYS 71 HE2 0.10 0.04 0.01 -0.04 2.99 3.10 1uenA16 LYS 71 HE3 0.01 -0.04 0.03 -0.04 2.99 2.94 1uenA16 ILE 72 H -0.17 0.22 0.23 -0.55 8.25 7.98 1uenA16 ILE 72 HA -0.22 0.32 1.03 -0.75 4.18 4.55 1uenA16 ILE 72 HB -0.17 -0.06 0.01 -0.04 1.89 1.62 1uenA16 ILE 72 HG12 -0.59 -0.02 -0.09 -0.04 1.49 0.74 1uenA16 ILE 72 HG13 -0.68 0.16 -0.40 -0.04 1.21 0.25 1uenA16 ILE 72 HG23 -0.33 -0.00 -0.08 -0.04 0.93 0.47 1uenA16 ILE 72 HD13 -0.06 -0.03 -0.05 -0.04 0.88 0.70 1uenA16 LEU 73 H -0.05 0.71 0.37 -0.55 8.37 8.86 1uenA16 LEU 73 HA -0.11 0.09 0.58 -0.75 4.35 4.16 1uenA16 LEU 73 HB2 0.16 -0.00 -0.00 -0.04 1.64 1.75 1uenA16 LEU 73 HB3 -0.35 -0.01 -0.06 -0.04 1.64 1.18 1uenA16 LEU 73 HG 0.17 0.16 0.02 -0.04 1.64 1.95 1uenA16 LEU 73 HD13 -0.08 0.01 -0.12 -0.04 0.93 0.70 1uenA16 LEU 73 HD23 -0.01 0.02 0.12 -0.04 0.89 0.98 1uenA16 THR 74 H -0.45 0.21 0.10 -0.55 8.28 7.59 1uenA16 THR 74 HA -0.20 0.21 0.86 -0.75 4.39 4.50 1uenA16 THR 74 HB -0.18 -0.02 0.12 -0.04 4.32 4.20 1uenA16 THR 74 HG23 -0.08 -0.00 -0.14 -0.04 1.22 0.95 1uenA16 PHE 75 H -0.06 0.66 0.20 -0.55 8.34 8.59 1uenA16 PHE 75 HA 0.08 0.08 0.94 -0.75 4.62 4.96 1uenA16 PHE 75 HB2 0.24 0.05 0.21 -0.04 3.15 3.61 1uenA16 PHE 75 HB3 0.25 0.07 0.10 -0.04 3.06 3.45 1uenA16 PHE 75 HD2 0.03 0.08 -0.03 -0.04 7.28 7.32 1uenA16 PHE 75 HE2 0.00 -0.03 -0.05 -0.04 7.38 7.27 1uenA16 PHE 75 HZ -0.01 0.35 -0.05 -0.04 7.32 7.58 1uenA16 GLN 76 H 0.06 0.14 0.05 -0.55 8.47 8.18 1uenA16 GLN 76 HA 0.08 0.20 0.92 -0.75 4.36 4.80 1uenA16 GLN 76 HB2 0.04 -0.03 0.07 -0.04 2.15 2.19 1uenA16 GLN 76 HB3 0.04 -0.01 0.14 -0.04 2.02 2.15 1uenA16 GLN 76 HG2 0.01 0.07 -0.01 -0.04 2.40 2.43 1uenA16 GLN 76 HG3 -0.01 -0.04 -0.08 -0.04 2.39 2.23 1uenA16 GLN 76 HE21 -0.02 0.01 -0.01 -0.04 6.97 6.91 1uenA16 GLN 76 HE22 -0.01 -0.01 -0.01 -0.04 7.69 7.62 1uenA16 GLY 77 H 0.07 0.27 0.20 -0.55 8.43 8.43 1uenA16 GLY 77 HA2 0.07 0.05 0.33 -0.51 4.01 3.96 1uenA16 GLY 77 HA3 0.09 0.04 0.51 -0.51 4.01 4.15 1uenA16 SER 78 H 0.09 0.10 0.13 -0.55 8.46 8.24 1uenA16 SER 78 HA 0.20 0.15 0.41 -0.75 4.49 4.50 1uenA16 SER 78 HB2 0.10 0.02 0.10 -0.04 3.95 4.13 1uenA16 SER 78 HB3 0.08 0.01 0.07 -0.04 3.93 4.05 1uenA16 LYS 79 H 0.15 0.05 -0.44 -0.55 8.42 7.63 1uenA16 LYS 79 HA -0.07 -0.05 0.23 -0.75 4.32 3.67 1uenA16 LYS 79 HB2 0.05 0.07 0.07 -0.04 1.87 2.02 1uenA16 LYS 79 HB3 -0.22 0.17 -0.02 -0.04 1.79 1.68 1uenA16 LYS 79 HG2 -0.11 -0.05 0.04 -0.04 1.46 1.30 1uenA16 LYS 79 HG3 -0.14 0.02 0.05 -0.04 1.46 1.34 1uenA16 LYS 79 HD2 -0.61 -0.18 0.12 -0.04 1.69 0.98 1uenA16 LYS 79 HD3 -0.36 -0.01 0.03 -0.04 1.68 1.30 1uenA16 LYS 79 HE2 -0.56 0.23 0.06 -0.04 2.99 2.68 1uenA16 LYS 79 HE3 -2.18 -0.08 -0.03 -0.04 2.99 0.66 1uenA16 THR 80 H -0.33 0.08 0.17 -0.55 8.28 7.66 1uenA16 THR 80 HA -1.33 0.17 0.51 -0.75 4.39 2.99 1uenA16 THR 80 HB -0.49 0.19 0.12 -0.04 4.32 4.10 1uenA16 THR 80 HG23 -0.11 0.03 -0.13 -0.04 1.22 0.97 1uenA16 HIS 81 H -0.98 0.18 0.00 -0.55 8.41 7.07 1uenA16 HIS 81 HA -1.67 0.22 0.61 -0.75 4.63 3.04 1uenA16 HIS 81 HB2 -0.83 0.05 0.15 -0.04 3.26 2.59 1uenA16 HIS 81 HB3 -0.61 0.01 0.13 -0.04 3.20 2.68 1uenA16 HIS 81 HD2 -0.33 -0.05 -0.15 -0.04 6.97 6.40 1uenA16 HIS 81 HE1 -0.12 -0.00 -0.06 -0.04 7.75 7.53 1uenA16 GLY 82 H -0.42 0.63 0.36 -0.55 8.43 8.46 1uenA16 GLY 82 HA2 -0.53 0.07 0.60 -0.51 4.01 3.64 1uenA16 GLY 82 HA3 -1.53 0.07 0.19 -0.51 4.01 2.23 1uenA16 MET 83 H 0.11 0.18 0.17 -0.55 8.47 8.39 1uenA16 MET 83 HA -0.12 0.20 1.00 -0.75 4.52 4.85 1uenA16 MET 83 HB2 0.05 -0.01 0.03 -0.04 2.15 2.18 1uenA16 MET 83 HB3 -0.04 0.06 0.05 -0.04 2.03 2.06 1uenA16 MET 83 HG2 -0.10 0.03 -0.19 -0.04 2.63 2.32 1uenA16 MET 83 HG3 -0.04 -0.05 -0.12 -0.04 2.56 2.31 1uenA16 MET 83 HE3 -0.05 0.02 -0.14 -0.04 2.10 1.88 1uenA16 LEU 84 H -0.12 0.66 0.16 -0.55 8.37 8.53 1uenA16 LEU 84 HA -0.14 0.22 0.67 -0.75 4.35 4.35 1uenA16 LEU 84 HB2 -0.24 -0.10 -0.02 -0.04 1.64 1.23 1uenA16 LEU 84 HB3 -0.18 0.01 -0.02 -0.04 1.64 1.41 1uenA16 LEU 84 HG -0.14 -0.02 -0.23 -0.04 1.64 1.21 1uenA16 LEU 84 HD13 -1.12 0.03 -0.20 -0.04 0.93 -0.40 1uenA16 LEU 84 HD23 -0.15 0.02 -0.40 -0.04 0.89 0.32 1uenA16 PRO 85 HA -0.01 0.22 0.91 -0.51 4.44 5.04 1uenA16 PRO 85 HB2 0.01 0.03 0.02 -0.04 2.28 2.30 1uenA16 PRO 85 HB3 0.01 -0.03 0.09 -0.04 2.02 2.04 1uenA16 PRO 85 HG2 0.02 0.06 0.02 -0.04 2.03 2.09 1uenA16 PRO 85 HG3 0.02 0.01 0.02 -0.04 2.03 2.05 1uenA16 PRO 85 HD2 0.01 0.18 0.23 -0.04 3.68 4.06 1uenA16 PRO 85 HD3 0.03 0.05 -0.36 -0.04 3.65 3.32 1uenA16 GLY 86 H 0.01 0.19 0.21 -0.55 8.43 8.29 1uenA16 GLY 86 HA2 0.04 -0.02 0.36 -0.51 4.01 3.88 1uenA16 GLY 86 HA3 0.05 0.10 0.55 -0.51 4.01 4.20 1uenA16 LEU 87 H -0.01 0.19 -0.19 -0.55 8.37 7.81 1uenA16 LEU 87 HA -0.05 0.09 0.40 -0.75 4.35 4.04 1uenA16 LEU 87 HB2 -0.07 -0.01 -0.20 -0.04 1.64 1.32 1uenA16 LEU 87 HB3 -0.25 0.06 -0.04 -0.04 1.64 1.37 1uenA16 LEU 87 HG -0.17 -0.03 -0.22 -0.04 1.64 1.18 1uenA16 LEU 87 HD13 -1.18 0.00 -0.16 -0.04 0.93 -0.45 1uenA16 LEU 87 HD23 -0.15 -0.01 -0.55 -0.04 0.89 0.14 1uenA16 GLU 88 H 0.19 0.19 0.12 -0.55 8.60 8.55 1uenA16 GLU 88 HA 0.12 0.13 0.77 -0.75 4.29 4.56 1uenA16 GLU 88 HB2 0.24 -0.03 0.04 -0.04 2.09 2.29 1uenA16 GLU 88 HB3 0.15 0.08 0.06 -0.04 1.99 2.24 1uenA16 GLU 88 HG2 0.11 0.11 -0.10 -0.04 2.34 2.42 1uenA16 GLU 88 HG3 0.16 -0.04 -0.21 -0.04 2.34 2.21 1uenA16 PRO 89 HA 0.17 0.16 0.58 -0.51 4.44 4.84 1uenA16 PRO 89 HB2 0.15 0.21 -0.32 -0.04 2.28 2.27 1uenA16 PRO 89 HB3 0.12 -0.11 -0.00 -0.04 2.02 1.98 1uenA16 PRO 89 HG2 0.09 0.06 0.02 -0.04 2.03 2.16 1uenA16 PRO 89 HG3 0.08 -0.12 -0.01 -0.04 2.03 1.94 1uenA16 PRO 89 HD2 0.12 0.10 0.14 -0.04 3.68 3.99 1uenA16 PRO 89 HD3 0.10 0.10 0.09 -0.04 3.65 3.90 1uenA16 PHE 90 H 0.25 0.61 -0.16 -0.55 8.34 8.49 1uenA16 PHE 90 HA 0.06 0.14 0.15 -0.75 4.62 4.21 1uenA16 PHE 90 HB2 0.04 0.00 -0.09 -0.04 3.15 3.07 1uenA16 PHE 90 HB3 0.04 0.05 -0.14 -0.04 3.06 2.96 1uenA16 PHE 90 HD2 0.02 -0.02 0.00 -0.04 7.28 7.25 1uenA16 PHE 90 HE2 0.01 -0.03 0.01 -0.04 7.38 7.33 1uenA16 PHE 90 HZ 0.01 -0.03 0.00 -0.04 7.32 7.26 1uenA16 SER 91 H 0.08 0.04 -0.23 -0.55 8.46 7.80 1uenA16 SER 91 HA -0.13 0.20 0.85 -0.75 4.49 4.65 1uenA16 SER 91 HB2 0.11 0.03 -0.12 -0.04 3.95 3.93 1uenA16 SER 91 HB3 -0.31 0.04 0.09 -0.04 3.93 3.71 1uenA16 HIS 92 H -0.23 0.46 0.25 -0.55 8.41 8.35 1uenA16 HIS 92 HA -0.24 0.24 1.08 -0.75 4.63 4.96 1uenA16 HIS 92 HB2 -0.18 -0.02 -0.03 -0.04 3.26 2.99 1uenA16 HIS 92 HB3 -0.22 -0.14 -0.32 -0.04 3.20 2.48 1uenA16 HIS 92 HD2 -0.09 -0.01 -0.15 -0.04 6.97 6.67 1uenA16 HIS 92 HE1 -0.05 -0.01 -0.06 -0.04 7.75 7.59 1uenA16 TYR 93 H -0.75 0.61 0.38 -0.55 8.29 7.98 1uenA16 TYR 93 HA -0.40 0.19 0.85 -0.75 4.56 4.44 1uenA16 TYR 93 HB2 -2.08 -0.05 -0.07 -0.04 3.06 0.82 1uenA16 TYR 93 HB3 -0.63 0.02 -0.06 -0.04 2.98 2.27 1uenA16 TYR 93 HD2 -0.31 0.03 -0.34 -0.04 7.15 6.48 1uenA16 TYR 93 HE2 0.02 0.12 -0.07 -0.04 6.85 6.88 1uenA16 THR 94 H -0.51 0.60 0.28 -0.55 8.28 8.10 1uenA16 THR 94 HA -0.40 0.33 0.88 -0.75 4.39 4.45 1uenA16 THR 94 HB -1.75 -0.05 0.04 -0.04 4.32 2.51 1uenA16 THR 94 HG23 -0.47 0.03 -0.06 -0.04 1.22 0.68 1uenA16 LEU 95 H -0.20 0.62 0.19 -0.55 8.37 8.43 1uenA16 LEU 95 HA -0.02 0.19 0.78 -0.75 4.35 4.54 1uenA16 LEU 95 HB2 0.09 0.07 -0.01 -0.04 1.64 1.75 1uenA16 LEU 95 HB3 0.12 -0.01 -0.17 -0.04 1.64 1.53 1uenA16 LEU 95 HG 0.20 -0.02 -0.29 -0.04 1.64 1.49 1uenA16 LEU 95 HD13 0.18 0.01 -0.44 -0.04 0.93 0.63 1uenA16 LEU 95 HD23 0.04 -0.00 -0.30 -0.04 0.89 0.58 1uenA16 ASN 96 H 0.13 0.73 0.24 -0.55 8.53 9.08 1uenA16 ASN 96 HA 0.05 0.19 0.76 -0.75 4.76 5.00 1uenA16 ASN 96 HB2 0.15 -0.00 -0.14 -0.04 2.88 2.84 1uenA16 ASN 96 HB3 0.10 0.16 -0.23 -0.04 2.79 2.77 1uenA16 ASN 96 HD21 0.18 0.03 -0.22 -0.04 7.03 6.98 1uenA16 ASN 96 HD22 0.16 -0.02 -0.29 -0.04 7.74 7.55 1uenA16 VAL 97 H -0.00 0.21 0.12 -0.55 8.24 8.02 1uenA16 VAL 97 HA -0.13 0.16 0.67 -0.75 4.13 4.07 1uenA16 VAL 97 HB -0.19 -0.00 0.09 -0.04 2.12 1.98 1uenA16 VAL 97 HG13 -1.10 0.01 -0.17 -0.04 0.97 -0.33 1uenA16 VAL 97 HG23 -0.19 0.00 -0.10 -0.04 0.95 0.62 1uenA16 ARG 98 H 0.01 0.74 0.39 -0.55 8.46 9.05 1uenA16 ARG 98 HA 0.04 0.17 0.93 -0.75 4.34 4.73 1uenA16 ARG 98 HB2 0.13 -0.05 -0.09 -0.04 1.90 1.85 1uenA16 ARG 98 HB3 0.14 -0.05 0.12 -0.04 1.80 1.97 1uenA16 ARG 98 HG2 0.05 0.06 -0.06 -0.04 1.67 1.68 1uenA16 ARG 98 HG3 0.04 0.09 -0.40 -0.04 1.67 1.36 1uenA16 ARG 98 HD2 0.12 -0.10 -0.05 -0.04 3.22 3.14 1uenA16 ARG 98 HD3 0.03 0.14 -0.07 -0.04 3.22 3.28 1uenA16 VAL 99 H 0.04 0.24 0.21 -0.55 8.24 8.18 1uenA16 VAL 99 HA -0.11 0.16 0.87 -0.75 4.13 4.29 1uenA16 VAL 99 HB -0.14 0.00 0.14 -0.04 2.12 2.08 1uenA16 VAL 99 HG13 0.14 0.01 0.09 -0.04 0.97 1.17 1uenA16 VAL 99 HG23 -0.00 -0.01 -0.08 -0.04 0.95 0.83 1uenA16 VAL 100 H -0.14 0.43 0.45 -0.55 8.24 8.43 1uenA16 VAL 100 HA -0.02 0.25 0.92 -0.75 4.13 4.53 1uenA16 VAL 100 HB -0.04 -0.01 0.07 -0.04 2.12 2.10 1uenA16 VAL 100 HG13 -0.01 -0.01 -0.12 -0.04 0.97 0.80 1uenA16 VAL 100 HG23 0.01 0.01 -0.21 -0.04 0.95 0.72 1uenA16 ASN 101 H -0.01 0.58 0.40 -0.55 8.53 8.95 1uenA16 ASN 101 HA -0.01 0.06 0.83 -0.75 4.76 4.89 1uenA16 ASN 101 HB2 0.02 -0.04 0.37 -0.04 2.88 3.19 1uenA16 ASN 101 HB3 -0.01 0.02 0.08 -0.04 2.79 2.85 1uenA16 ASN 101 HD21 0.00 0.45 -0.04 -0.04 7.03 7.41 1uenA16 ASN 101 HD22 0.00 0.22 -0.20 -0.04 7.74 7.73 1uenA16 GLY 102 H 0.01 0.23 0.23 -0.55 8.43 8.36 1uenA16 GLY 102 HA2 -0.01 0.07 0.32 -0.51 4.01 3.88 1uenA16 GLY 102 HA3 -0.02 0.02 0.37 -0.51 4.01 3.88 1uenA16 LYS 103 H -0.00 -0.02 -0.53 -0.55 8.42 7.32 1uenA16 LYS 103 HA -0.01 0.16 0.87 -0.75 4.32 4.59 1uenA16 LYS 103 HB2 -0.00 -0.02 -0.14 -0.04 1.87 1.67 1uenA16 LYS 103 HB3 -0.00 0.12 -0.17 -0.04 1.79 1.70 1uenA16 LYS 103 HG2 -0.00 -0.15 -0.16 -0.04 1.46 1.11 1uenA16 LYS 103 HG3 -0.00 0.02 -0.13 -0.04 1.46 1.31 1uenA16 LYS 103 HD2 -0.00 0.07 0.13 -0.04 1.69 1.84 1uenA16 LYS 103 HD3 -0.00 -0.01 -0.01 -0.04 1.68 1.61 1uenA16 LYS 103 HE2 -0.00 -0.06 -0.01 -0.04 2.99 2.87 1uenA16 LYS 103 HE3 -0.00 0.01 0.02 -0.04 2.99 2.98 1uenA16 GLY 104 H -0.00 0.06 0.15 -0.55 8.43 8.09 1uenA16 GLY 104 HA2 0.00 0.06 0.31 -0.51 4.01 3.87 1uenA16 GLY 104 HA3 0.00 0.11 0.56 -0.51 4.01 4.18 1uenA16 GLU 105 H 0.01 0.13 0.22 -0.55 8.60 8.41 1uenA16 GLU 105 HA 0.01 0.17 0.95 -0.75 4.29 4.68 1uenA16 GLU 105 HB2 0.03 0.01 0.06 -0.04 2.09 2.15 1uenA16 GLU 105 HB3 0.05 0.10 0.08 -0.04 1.99 2.18 1uenA16 GLU 105 HG2 0.05 -0.00 -0.00 -0.04 2.34 2.34 1uenA16 GLU 105 HG3 0.03 -0.09 0.09 -0.04 2.34 2.33 1uenA16 GLY 106 H 0.02 0.53 0.25 -0.55 8.43 8.68 1uenA16 GLY 106 HA2 0.02 0.18 0.54 -0.51 4.01 4.23 1uenA16 GLY 106 HA3 0.02 0.02 0.26 -0.51 4.01 3.80 1uenA16 PRO 107 HA 0.02 0.02 0.58 -0.51 4.44 4.55 1uenA16 PRO 107 HB2 0.03 0.11 -0.07 -0.04 2.28 2.31 1uenA16 PRO 107 HB3 0.03 -0.00 0.09 -0.04 2.02 2.09 1uenA16 PRO 107 HG2 0.04 -0.12 -0.26 -0.04 2.03 1.66 1uenA16 PRO 107 HG3 0.05 0.17 -0.01 -0.04 2.03 2.20 1uenA16 PRO 107 HD2 0.03 0.09 -0.19 -0.04 3.68 3.57 1uenA16 PRO 107 HD3 0.03 0.20 0.03 -0.04 3.65 3.86 1uenA16 ALA 108 H 0.02 0.06 0.13 -0.55 8.40 8.07 1uenA16 ALA 108 HA 0.04 0.08 0.57 -0.75 4.34 4.28 1uenA16 ALA 108 HB3 0.03 -0.00 0.04 -0.04 1.41 1.43 1uenA16 SER 109 H 0.04 0.57 0.34 -0.55 8.46 8.86 1uenA16 SER 109 HA 0.05 0.09 0.61 -0.75 4.49 4.49 1uenA16 SER 109 HB2 0.03 -0.05 0.29 -0.04 3.95 4.18 1uenA16 SER 109 HB3 0.02 -0.20 0.26 -0.04 3.93 3.97 1uenA16 PRO 110 HA 0.05 0.06 0.31 -0.51 4.44 4.36 1uenA16 PRO 110 HB2 0.04 0.07 -0.06 -0.04 2.28 2.29 1uenA16 PRO 110 HB3 0.04 0.01 0.07 -0.04 2.02 2.10 1uenA16 PRO 110 HG2 0.04 -0.01 0.05 -0.04 2.03 2.08 1uenA16 PRO 110 HG3 0.04 0.02 0.07 -0.04 2.03 2.11 1uenA16 PRO 110 HD2 0.05 0.04 0.24 -0.04 3.68 3.97 1uenA16 PRO 110 HD3 0.05 0.24 0.29 -0.04 3.65 4.18 1uenA16 ASP 111 H 0.07 0.07 0.12 -0.55 8.40 8.11 1uenA16 ASP 111 HA 0.02 0.17 0.43 -0.75 4.63 4.50 1uenA16 ASP 111 HB2 0.07 -0.04 0.13 -0.04 2.71 2.83 1uenA16 ASP 111 HB3 -0.03 0.00 0.01 -0.04 2.70 2.64 1uenA16 ARG 112 H -0.01 0.66 0.45 -0.55 8.46 9.02 1uenA16 ARG 112 HA 0.02 0.10 0.77 -0.75 4.34 4.48 1uenA16 ARG 112 HB2 0.04 0.03 0.03 -0.04 1.90 1.95 1uenA16 ARG 112 HB3 0.05 -0.02 -0.03 -0.04 1.80 1.76 1uenA16 ARG 112 HG2 0.04 0.05 -0.08 -0.04 1.67 1.64 1uenA16 ARG 112 HG3 0.05 -0.09 -0.26 -0.04 1.67 1.34 1uenA16 ARG 112 HD2 0.04 -0.03 -0.06 -0.04 3.22 3.13 1uenA16 ARG 112 HD3 0.04 -0.09 0.12 -0.04 3.22 3.24 1uenA16 VAL 113 H 0.03 0.23 0.19 -0.55 8.24 8.15 1uenA16 VAL 113 HA -0.16 0.27 0.85 -0.75 4.13 4.33 1uenA16 VAL 113 HB -0.54 0.05 0.15 -0.04 2.12 1.74 1uenA16 VAL 113 HG13 -0.06 0.01 -0.23 -0.04 0.97 0.65 1uenA16 VAL 113 HG23 0.09 -0.02 -0.09 -0.04 0.95 0.89 1uenA16 PHE 114 H -0.37 0.54 0.32 -0.55 8.34 8.28 1uenA16 PHE 114 HA -0.02 0.09 0.38 -0.75 4.62 4.32 1uenA16 PHE 114 HB2 0.00 0.01 -0.03 -0.04 3.15 3.09 1uenA16 PHE 114 HB3 -0.03 0.08 -0.09 -0.04 3.06 2.98 1uenA16 PHE 114 HD2 -0.03 0.00 -0.42 -0.04 7.28 6.80 1uenA16 PHE 114 HE2 -0.16 0.03 -0.27 -0.04 7.38 6.93 1uenA16 PHE 114 HZ -0.34 0.01 -0.21 -0.04 7.32 6.73 1uenA16 ASN 115 H 0.22 0.26 0.14 -0.55 8.53 8.61 1uenA16 ASN 115 HA 0.09 0.35 0.99 -0.75 4.76 5.44 1uenA16 ASN 115 HB2 0.02 0.10 -0.03 -0.04 2.88 2.93 1uenA16 ASN 115 HB3 0.19 -0.04 -0.05 -0.04 2.79 2.85 1uenA16 ASN 115 HD21 0.03 0.10 -0.14 -0.04 7.03 6.97 1uenA16 ASN 115 HD22 0.05 -0.05 -0.03 -0.04 7.74 7.67 1uenA16 THR 116 H 0.13 0.58 0.25 -0.55 8.28 8.69 1uenA16 THR 116 HA 0.20 0.11 0.52 -0.75 4.39 4.46 1uenA16 THR 116 HB 0.18 0.11 0.23 -0.04 4.32 4.80 1uenA16 THR 116 HG23 0.32 -0.01 -0.13 -0.04 1.22 1.36 1uenA16 PRO 117 HA 0.14 0.15 0.54 -0.51 4.44 4.76 1uenA16 PRO 117 HB2 0.08 -0.04 0.10 -0.04 2.28 2.38 1uenA16 PRO 117 HB3 0.08 0.09 0.09 -0.04 2.02 2.25 1uenA16 PRO 117 HG2 0.08 -0.09 -0.08 -0.04 2.03 1.90 1uenA16 PRO 117 HG3 0.07 0.11 -0.17 -0.04 2.03 1.99 1uenA16 PRO 117 HD2 0.13 0.11 0.27 -0.04 3.68 4.14 1uenA16 PRO 117 HD3 0.11 0.23 0.19 -0.04 3.65 4.14 1uenA16 GLU 118 H 0.14 0.16 0.17 -0.55 8.60 8.52 1uenA16 GLU 118 HA 0.22 0.09 0.19 -0.75 4.29 4.04 1uenA16 GLU 118 HB2 0.03 0.01 0.15 -0.04 2.09 2.24 1uenA16 GLU 118 HB3 0.01 0.02 0.09 -0.04 1.99 2.06 1uenA16 GLU 118 HG2 -0.11 -0.02 -0.13 -0.04 2.34 2.04 1uenA16 GLU 118 HG3 -0.36 0.04 0.09 -0.04 2.34 2.07 1uenA16 GLY 119 H 0.07 0.07 -0.18 -0.55 8.43 7.84 1uenA16 GLY 119 HA2 0.06 -0.01 0.20 -0.51 4.01 3.76 1uenA16 GLY 119 HA3 0.05 0.18 0.80 -0.51 4.01 4.52 1uenA16 SER 120 H 0.03 0.22 -0.09 -0.55 8.46 8.07 1uenA16 SER 120 HA 0.01 0.05 0.08 -0.75 4.49 3.87 1uenA16 SER 120 HB2 0.01 0.02 0.07 -0.04 3.95 4.01 1uenA16 SER 120 HB3 0.01 0.12 0.28 -0.04 3.93 4.30 1uenA16 GLY 121 H 0.00 0.19 -0.02 -0.55 8.43 8.06 1uenA16 GLY 121 HA2 0.01 0.14 0.71 -0.51 4.01 4.36 1uenA16 GLY 121 HA3 0.00 0.03 0.29 -0.51 4.01 3.83 1uenA16 PRO 122 HA 0.00 0.09 0.65 -0.51 4.44 4.68 1uenA16 PRO 122 HB2 0.01 0.18 0.06 -0.04 2.28 2.49 1uenA16 PRO 122 HB3 0.01 -0.02 0.09 -0.04 2.02 2.06 1uenA16 PRO 122 HG2 0.01 -0.07 0.15 -0.04 2.03 2.08 1uenA16 PRO 122 HG3 0.01 0.04 0.08 -0.04 2.03 2.12 1uenA16 PRO 122 HD2 0.01 0.07 0.33 -0.04 3.68 4.05 1uenA16 PRO 122 HD3 0.01 0.23 0.01 -0.04 3.65 3.86 1uenA16 SER 123 H 0.01 0.03 0.02 -0.55 8.46 7.97 1uenA16 SER 123 HA 0.01 -0.01 0.25 -0.75 4.49 3.99 1uenA16 SER 123 HB2 0.00 0.04 -0.20 -0.04 3.95 3.75 1uenA16 SER 123 HB3 0.00 0.01 0.06 -0.04 3.93 3.97 1uenA16 SER 124 H 0.01 0.53 -0.01 -0.55 8.46 8.44 1uenA16 SER 124 HA 0.00 0.12 0.25 -0.75 4.49 4.11 1uenA16 SER 124 HB2 0.01 -0.12 0.08 -0.04 3.95 3.87 1uenA16 SER 124 HB3 0.01 0.00 0.04 -0.04 3.93 3.93 1uenA16 GLY 125 H 0.01 0.15 0.08 -0.55 8.43 8.12 1uenA16 GLY 125 HA2 0.00 0.25 -0.03 -0.51 4.01 3.72 1uenA16 GLY 125 HA3 0.01 0.11 0.27 -0.51 4.01 3.88