============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 24 rings ring int. center anis. iso. PHE 7 1.000 3.314 21.914 -0.182 -99.200 -91.000 TYR 11 0.840 13.822 7.566 0.202 -99.200 -91.000 TYR 18 0.840 7.397 16.294 -5.620 -99.200 -91.000 PHE 19 1.000 6.586 23.809 -8.269 -99.200 -91.000 HIS 23 0.900 2.743 18.225 -7.695 -99.200 -91.000 HIS 27 0.900 8.224 11.983 -5.275 -99.200 -91.000 HIS 31 0.900 11.260 8.860 -2.603 -99.200 -91.000 TYR 37 0.840 10.112 1.774 8.597 -99.200 -91.000 PHE 41 1.000 9.999 -9.339 16.185 -99.200 -91.000 PHE 48 1.000 10.308 -7.149 6.820 -99.200 -91.000 HIS 57 0.900 9.236 -10.373 9.420 -99.200 -91.000 HIS 61 0.900 9.879 -12.322 14.207 -99.200 -91.000 PHE 67 1.000 -6.438 -9.086 8.954 -99.200 -91.000 PHE 76 1.000 -7.129 -17.700 7.382 -99.200 -91.000 HIS 81 0.900 -1.552 -15.267 3.751 -99.200 -91.000 HIS 85 0.900 -10.634 -19.782 4.970 -99.200 -91.000 HIS 89 0.900 -15.288 -21.475 4.688 -99.200 -91.000 PHE 95 1.000 -7.435 -15.481 -9.977 -99.200 -91.000 TRP 99 1.040 -3.013 -23.744 -21.215 -99.200 -91.000 TRP6 99 1.020 -1.268 -24.962 -22.322 -99.200 -91.000 PHE 106 1.000 -7.105 -24.075 -10.964 -99.200 -91.000 HIS 115 0.900 -4.937 -25.709 -14.929 -99.200 -91.000 HIS 116 0.900 -2.896 -20.970 -17.189 -99.200 -91.000 HIS 119 0.900 -3.485 -27.330 -19.128 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jpaA1 ALA 1 HA 0.01 -0.01 0.17 -0.75 4.34 3.76 2jpaA1 ALA 1 HB3 -0.00 0.01 0.04 -0.04 1.41 1.41 2jpaA1 SER 2 H 0.01 0.12 0.13 -0.55 8.46 8.17 2jpaA1 SER 2 HA -0.03 0.10 0.34 -0.75 4.49 4.15 2jpaA1 SER 2 HB2 -0.01 -0.02 -0.14 -0.04 3.95 3.74 2jpaA1 SER 2 HB3 -0.02 -0.01 0.11 -0.04 3.93 3.97 2jpaA1 GLU 3 H 0.02 0.10 0.13 -0.55 8.60 8.31 2jpaA1 GLU 3 HA 0.01 0.10 0.41 -0.75 4.29 4.05 2jpaA1 GLU 3 HB2 0.02 0.02 0.12 -0.04 2.09 2.20 2jpaA1 GLU 3 HB3 0.01 0.01 0.13 -0.04 1.99 2.10 2jpaA1 GLU 3 HG2 0.04 0.03 -0.20 -0.04 2.34 2.17 2jpaA1 GLU 3 HG3 0.03 0.01 -0.00 -0.04 2.34 2.33 2jpaA1 LYS 4 H 0.03 0.05 -0.55 -0.55 8.42 7.40 2jpaA1 LYS 4 HA 0.02 0.12 0.59 -0.75 4.32 4.30 2jpaA1 LYS 4 HB2 0.08 0.05 -0.18 -0.04 1.87 1.79 2jpaA1 LYS 4 HB3 0.20 -0.04 0.06 -0.04 1.79 1.98 2jpaA1 LYS 4 HG2 0.26 -0.01 -0.14 -0.04 1.46 1.52 2jpaA1 LYS 4 HG3 0.09 0.03 0.02 -0.04 1.46 1.56 2jpaA1 LYS 4 HD2 0.09 0.01 -0.02 -0.04 1.69 1.73 2jpaA1 LYS 4 HD3 0.18 -0.03 -0.02 -0.04 1.68 1.77 2jpaA1 LYS 4 HE2 0.20 -0.02 -0.02 -0.04 2.99 3.10 2jpaA1 LYS 4 HE3 0.09 0.02 -0.01 -0.04 2.99 3.05 2jpaA1 ARG 5 H -0.06 0.21 -0.11 -0.55 8.46 7.96 2jpaA1 ARG 5 HA -0.39 0.17 0.82 -0.75 4.34 4.19 2jpaA1 ARG 5 HB2 -0.13 0.10 0.07 -0.04 1.90 1.91 2jpaA1 ARG 5 HB3 -0.14 -0.01 -0.08 -0.04 1.80 1.53 2jpaA1 ARG 5 HG2 -0.06 0.11 -0.04 -0.04 1.67 1.64 2jpaA1 ARG 5 HG3 -0.07 -0.02 0.06 -0.04 1.67 1.59 2jpaA1 ARG 5 HD2 -0.05 -0.00 -0.03 -0.04 3.22 3.10 2jpaA1 ARG 5 HD3 -0.05 -0.02 0.04 -0.04 3.22 3.15 2jpaA1 PRO 6 HA -0.23 0.03 0.43 -0.51 4.44 4.16 2jpaA1 PRO 6 HB2 0.06 0.01 0.12 -0.04 2.28 2.43 2jpaA1 PRO 6 HB3 -0.13 -0.01 0.13 -0.04 2.02 1.96 2jpaA1 PRO 6 HG2 0.24 -0.02 0.13 -0.04 2.03 2.35 2jpaA1 PRO 6 HG3 0.05 0.01 0.06 -0.04 2.03 2.11 2jpaA1 PRO 6 HD2 -0.58 0.26 0.20 -0.04 3.68 3.53 2jpaA1 PRO 6 HD3 -0.11 0.06 -0.26 -0.04 3.65 3.30 2jpaA1 PHE 7 H -0.04 0.52 -0.05 -0.55 8.34 8.22 2jpaA1 PHE 7 HA 0.02 0.19 0.69 -0.75 4.62 4.76 2jpaA1 PHE 7 HB2 0.13 -0.15 -0.32 -0.04 3.15 2.77 2jpaA1 PHE 7 HB3 0.09 0.03 -0.05 -0.04 3.06 3.08 2jpaA1 PHE 7 HD2 0.05 0.01 -0.30 -0.04 7.28 7.00 2jpaA1 PHE 7 HE2 0.04 0.08 -0.03 -0.04 7.38 7.42 2jpaA1 PHE 7 HZ 0.03 -0.00 -0.01 -0.04 7.32 7.30 2jpaA1 MET 8 H 0.21 0.23 0.13 -0.55 8.47 8.50 2jpaA1 MET 8 HA 0.18 0.16 0.65 -0.75 4.52 4.76 2jpaA1 MET 8 HB2 0.07 0.17 -0.08 -0.04 2.15 2.27 2jpaA1 MET 8 HB3 0.03 0.02 -0.11 -0.04 2.03 1.94 2jpaA1 MET 8 HG2 0.08 0.01 -0.37 -0.04 2.63 2.31 2jpaA1 MET 8 HG3 0.04 0.05 -0.10 -0.04 2.56 2.50 2jpaA1 MET 8 HE3 0.03 -0.01 -0.06 -0.04 2.10 2.02 2jpaA1 CYS 9 H 0.25 0.76 0.12 -0.55 8.50 9.08 2jpaA1 CYS 9 HA 0.21 0.03 0.58 -0.75 4.58 4.64 2jpaA1 CYS 9 HB2 0.52 0.06 0.04 -0.04 2.97 3.56 2jpaA1 CYS 9 HB3 0.32 -0.14 0.16 -0.04 2.97 3.27 2jpaA1 ALA 10 H 0.12 0.13 0.16 -0.55 8.40 8.27 2jpaA1 ALA 10 HA 0.05 0.22 0.58 -0.75 4.34 4.43 2jpaA1 ALA 10 HB3 0.05 0.02 0.08 -0.04 1.41 1.52 2jpaA1 TYR 11 H 0.10 -0.05 -0.24 -0.55 8.29 7.56 2jpaA1 TYR 11 HA -0.16 0.24 0.66 -0.75 4.56 4.55 2jpaA1 TYR 11 HB2 -0.55 0.01 0.08 -0.04 3.06 2.56 2jpaA1 TYR 11 HB3 -0.87 -0.11 0.09 -0.04 2.98 2.05 2jpaA1 TYR 11 HD2 -0.30 -0.04 -0.09 -0.04 7.15 6.67 2jpaA1 TYR 11 HE2 -0.04 0.08 -0.08 -0.04 6.85 6.76 2jpaA1 PRO 12 HA -0.16 0.13 0.22 -0.51 4.44 4.12 2jpaA1 PRO 12 HB2 -0.22 0.05 0.02 -0.04 2.28 2.09 2jpaA1 PRO 12 HB3 -0.19 0.05 0.10 -0.04 2.02 1.94 2jpaA1 PRO 12 HG2 -0.65 0.04 0.06 -0.04 2.03 1.44 2jpaA1 PRO 12 HG3 -0.32 0.06 0.09 -0.04 2.03 1.82 2jpaA1 PRO 12 HD2 -1.18 0.07 0.25 -0.04 3.68 2.78 2jpaA1 PRO 12 HD3 -0.32 0.29 0.27 -0.04 3.65 3.85 2jpaA1 GLY 13 H -0.80 0.03 -0.42 -0.55 8.43 6.69 2jpaA1 GLY 13 HA2 -0.02 0.17 0.60 -0.51 4.01 4.26 2jpaA1 GLY 13 HA3 0.15 0.01 0.25 -0.51 4.01 3.90 2jpaA1 CYS 14 H 0.05 0.29 -0.44 -0.55 8.50 7.85 2jpaA1 CYS 14 HA 0.19 0.21 0.84 -0.75 4.58 5.07 2jpaA1 CYS 14 HB2 0.58 0.05 -0.07 -0.04 2.97 3.49 2jpaA1 CYS 14 HB3 0.29 -0.06 0.13 -0.04 2.97 3.29 2jpaA1 ASN 15 H 0.13 0.17 0.12 -0.55 8.53 8.40 2jpaA1 ASN 15 HA 0.08 0.30 0.34 -0.75 4.76 4.72 2jpaA1 ASN 15 HB2 0.01 -0.02 -0.22 -0.04 2.88 2.61 2jpaA1 ASN 15 HB3 0.02 0.11 0.09 -0.04 2.79 2.96 2jpaA1 ASN 15 HD21 0.02 0.01 0.21 -0.04 7.03 7.23 2jpaA1 ASN 15 HD22 0.01 -0.05 0.02 -0.04 7.74 7.68 2jpaA1 LYS 16 H 0.15 -0.13 -0.33 -0.55 8.42 7.56 2jpaA1 LYS 16 HA -0.02 0.22 0.55 -0.75 4.32 4.32 2jpaA1 LYS 16 HB2 -0.01 -0.11 0.00 -0.04 1.87 1.71 2jpaA1 LYS 16 HB3 -0.16 0.03 0.14 -0.04 1.79 1.76 2jpaA1 LYS 16 HG2 -0.00 0.08 0.01 -0.04 1.46 1.50 2jpaA1 LYS 16 HG3 0.07 0.05 -0.10 -0.04 1.46 1.44 2jpaA1 LYS 16 HD2 -0.05 -0.00 0.03 -0.04 1.69 1.62 2jpaA1 LYS 16 HD3 0.03 0.04 0.02 -0.04 1.68 1.73 2jpaA1 LYS 16 HE2 0.15 -0.01 0.02 -0.04 2.99 3.11 2jpaA1 LYS 16 HE3 0.00 -0.06 -0.01 -0.04 2.99 2.88 2jpaA1 ARG 17 H -0.17 0.17 0.21 -0.55 8.46 8.11 2jpaA1 ARG 17 HA -0.06 0.22 0.89 -0.75 4.34 4.64 2jpaA1 ARG 17 HB2 -0.30 0.04 0.15 -0.04 1.90 1.75 2jpaA1 ARG 17 HB3 -0.13 0.05 0.11 -0.04 1.80 1.79 2jpaA1 ARG 17 HG2 -0.11 0.10 0.14 -0.04 1.67 1.76 2jpaA1 ARG 17 HG3 -0.21 -0.10 -0.03 -0.04 1.67 1.29 2jpaA1 ARG 17 HD2 -0.26 0.09 -0.02 -0.04 3.22 2.98 2jpaA1 ARG 17 HD3 -0.10 -0.07 -0.15 -0.04 3.22 2.87 2jpaA1 TYR 18 H -0.05 0.83 0.21 -0.55 8.29 8.73 2jpaA1 TYR 18 HA 0.10 0.16 0.68 -0.75 4.56 4.74 2jpaA1 TYR 18 HB2 0.14 -0.01 -0.27 -0.04 3.06 2.89 2jpaA1 TYR 18 HB3 0.29 -0.15 -0.07 -0.04 2.98 3.02 2jpaA1 TYR 18 HD2 -0.33 -0.06 -0.31 -0.04 7.15 6.41 2jpaA1 TYR 18 HE2 -0.30 -0.03 -0.12 -0.04 6.85 6.36 2jpaA1 PHE 19 H 1.01 0.02 0.12 -0.55 8.34 8.94 2jpaA1 PHE 19 HA 0.28 0.22 0.90 -0.75 4.62 5.27 2jpaA1 PHE 19 HB2 0.01 -0.05 0.07 -0.04 3.15 3.14 2jpaA1 PHE 19 HB3 0.06 0.04 0.03 -0.04 3.06 3.14 2jpaA1 PHE 19 HD2 0.13 -0.05 -0.04 -0.04 7.28 7.28 2jpaA1 PHE 19 HE2 0.00 0.03 -0.07 -0.04 7.38 7.30 2jpaA1 PHE 19 HZ 0.00 0.03 -0.02 -0.04 7.32 7.29 2jpaA1 LYS 20 H -0.37 0.01 0.13 -0.55 8.42 7.63 2jpaA1 LYS 20 HA -0.06 0.25 0.88 -0.75 4.32 4.64 2jpaA1 LYS 20 HB2 -0.92 0.03 0.18 -0.04 1.87 1.13 2jpaA1 LYS 20 HB3 -0.17 -0.24 0.07 -0.04 1.79 1.40 2jpaA1 LYS 20 HG2 -0.13 0.05 0.03 -0.04 1.46 1.37 2jpaA1 LYS 20 HG3 -0.07 0.05 0.06 -0.04 1.46 1.46 2jpaA1 LYS 20 HD2 -0.05 0.08 -0.04 -0.04 1.69 1.64 2jpaA1 LYS 20 HD3 -0.02 0.08 -0.34 -0.04 1.68 1.36 2jpaA1 LYS 20 HE2 -0.50 -0.16 -0.00 -0.04 2.99 2.29 2jpaA1 LYS 20 HE3 -0.17 0.04 -0.00 -0.04 2.99 2.82 2jpaA1 LEU 21 H -0.40 0.32 0.10 -0.55 8.37 7.85 2jpaA1 LEU 21 HA -1.21 0.11 0.24 -0.75 4.35 2.74 2jpaA1 LEU 21 HB2 -0.39 0.07 0.05 -0.04 1.64 1.32 2jpaA1 LEU 21 HB3 -0.69 0.11 0.11 -0.04 1.64 1.12 2jpaA1 LEU 21 HG -0.12 0.01 -0.07 -0.04 1.64 1.42 2jpaA1 LEU 21 HD13 0.02 0.04 0.01 -0.04 0.93 0.95 2jpaA1 LEU 21 HD23 -0.05 -0.03 0.09 -0.04 0.89 0.85 2jpaA1 SER 22 H -0.14 0.10 -0.21 -0.55 8.46 7.67 2jpaA1 SER 22 HA -0.07 0.13 0.45 -0.75 4.49 4.25 2jpaA1 SER 22 HB2 -0.04 0.05 0.08 -0.04 3.95 4.00 2jpaA1 SER 22 HB3 -0.02 -0.02 0.04 -0.04 3.93 3.88 2jpaA1 HIS 23 H 0.03 0.05 -0.17 -0.55 8.41 7.78 2jpaA1 HIS 23 HA -0.01 0.10 0.42 -0.75 4.63 4.38 2jpaA1 HIS 23 HB2 0.06 0.07 0.13 -0.04 3.26 3.48 2jpaA1 HIS 23 HB3 0.04 -0.05 0.15 -0.04 3.20 3.30 2jpaA1 HIS 23 HD2 0.17 0.25 0.01 -0.04 6.97 7.35 2jpaA1 HIS 23 HE1 0.26 0.13 0.04 -0.04 7.75 8.13 2jpaA1 LEU 24 H 0.08 0.53 -0.33 -0.55 8.37 8.11 2jpaA1 LEU 24 HA -0.71 0.05 0.48 -0.75 4.35 3.42 2jpaA1 LEU 24 HB2 0.04 -0.08 -0.10 -0.04 1.64 1.45 2jpaA1 LEU 24 HB3 -0.18 0.18 0.03 -0.04 1.64 1.63 2jpaA1 LEU 24 HG 0.11 -0.01 -0.30 -0.04 1.64 1.40 2jpaA1 LEU 24 HD13 0.01 0.03 -0.16 -0.04 0.93 0.77 2jpaA1 LEU 24 HD23 -0.44 -0.03 -0.12 -0.04 0.89 0.27 2jpaA1 GLN 25 H -0.10 0.42 -0.11 -0.55 8.47 8.14 2jpaA1 GLN 25 HA -0.07 -0.00 0.38 -0.75 4.36 3.91 2jpaA1 GLN 25 HB2 -0.05 -0.03 0.11 -0.04 2.15 2.14 2jpaA1 GLN 25 HB3 -0.07 0.04 0.28 -0.04 2.02 2.23 2jpaA1 GLN 25 HG2 -0.03 0.10 -0.09 -0.04 2.40 2.33 2jpaA1 GLN 25 HG3 -0.03 -0.04 -0.14 -0.04 2.39 2.13 2jpaA1 GLN 25 HE21 -0.02 0.00 -0.02 -0.04 6.97 6.90 2jpaA1 GLN 25 HE22 -0.02 -0.01 -0.01 -0.04 7.69 7.61 2jpaA1 MET 26 H -0.05 0.53 -0.25 -0.55 8.47 8.15 2jpaA1 MET 26 HA -0.05 0.04 0.48 -0.75 4.52 4.24 2jpaA1 MET 26 HB2 -0.00 0.07 0.18 -0.04 2.15 2.36 2jpaA1 MET 26 HB3 -0.02 -0.00 0.01 -0.04 2.03 1.98 2jpaA1 MET 26 HG2 -0.01 -0.00 -0.00 -0.04 2.63 2.57 2jpaA1 MET 26 HG3 0.01 -0.04 -0.01 -0.04 2.56 2.49 2jpaA1 MET 26 HE3 -0.01 -0.00 -0.02 -0.04 2.10 2.03 2jpaA1 HIS 27 H -0.11 0.46 -0.09 -0.55 8.41 8.13 2jpaA1 HIS 27 HA -0.15 0.02 0.34 -0.75 4.63 4.09 2jpaA1 HIS 27 HB2 -0.33 0.02 0.13 -0.04 3.26 3.03 2jpaA1 HIS 27 HB3 -0.74 0.06 0.23 -0.04 3.20 2.70 2jpaA1 HIS 27 HD2 -0.27 -0.02 -0.10 -0.04 6.97 6.53 2jpaA1 HIS 27 HE1 -0.15 0.03 -0.04 -0.04 7.75 7.55 2jpaA1 SER 28 H -0.21 0.73 -0.20 -0.55 8.46 8.24 2jpaA1 SER 28 HA -0.25 -0.07 0.24 -0.75 4.49 3.66 2jpaA1 SER 28 HB2 -0.05 -0.04 0.08 -0.04 3.95 3.89 2jpaA1 SER 28 HB3 -0.09 0.23 0.13 -0.04 3.93 4.16 2jpaA1 ARG 29 H -0.16 0.46 -0.50 -0.55 8.46 7.72 2jpaA1 ARG 29 HA -0.07 -0.05 0.35 -0.75 4.34 3.82 2jpaA1 ARG 29 HB2 -0.09 0.17 0.15 -0.04 1.90 2.08 2jpaA1 ARG 29 HB3 -0.06 -0.08 0.07 -0.04 1.80 1.68 2jpaA1 ARG 29 HG2 -0.04 -0.09 0.09 -0.04 1.67 1.58 2jpaA1 ARG 29 HG3 -0.07 0.22 0.24 -0.04 1.67 2.02 2jpaA1 ARG 29 HD2 -0.03 -0.06 0.03 -0.04 3.22 3.13 2jpaA1 ARG 29 HD3 -0.03 -0.04 0.02 -0.04 3.22 3.13 2jpaA1 LYS 30 H -0.27 0.48 -0.22 -0.55 8.42 7.86 2jpaA1 LYS 30 HA -0.15 0.01 0.40 -0.75 4.32 3.83 2jpaA1 LYS 30 HB2 -0.23 0.01 0.16 -0.04 1.87 1.77 2jpaA1 LYS 30 HB3 -0.56 0.05 0.10 -0.04 1.79 1.34 2jpaA1 LYS 30 HG2 -0.14 -0.02 0.07 -0.04 1.46 1.33 2jpaA1 LYS 30 HG3 -0.14 -0.01 0.03 -0.04 1.46 1.29 2jpaA1 LYS 30 HD2 -0.24 -0.01 -0.23 -0.04 1.69 1.17 2jpaA1 LYS 30 HD3 -0.12 -0.00 -0.04 -0.04 1.68 1.48 2jpaA1 LYS 30 HE2 -0.21 -0.00 -0.04 -0.04 2.99 2.71 2jpaA1 LYS 30 HE3 -0.96 -0.01 -0.13 -0.04 2.99 1.86 2jpaA1 HIS 31 H -0.32 0.29 -0.20 -0.55 8.41 7.63 2jpaA1 HIS 31 HA -0.48 0.09 0.43 -0.75 4.63 3.93 2jpaA1 HIS 31 HB2 -0.24 0.12 0.12 -0.04 3.26 3.22 2jpaA1 HIS 31 HB3 -0.55 -0.05 0.04 -0.04 3.20 2.60 2jpaA1 HIS 31 HD2 -0.16 -0.05 -0.02 -0.04 6.97 6.69 2jpaA1 HIS 31 HE1 0.11 0.08 -0.14 -0.04 7.75 7.76 2jpaA1 THR 32 H -0.06 0.44 -0.15 -0.55 8.28 7.96 2jpaA1 THR 32 HA 0.04 -0.01 0.48 -0.75 4.39 4.15 2jpaA1 THR 32 HB 0.03 -0.15 0.16 -0.04 4.32 4.32 2jpaA1 THR 32 HG23 -0.00 0.02 -0.01 -0.04 1.22 1.19 2jpaA1 GLY 33 H -0.04 0.31 -0.53 -0.55 8.43 7.62 2jpaA1 GLY 33 HA2 0.05 0.06 0.64 -0.51 4.01 4.26 2jpaA1 GLY 33 HA3 0.00 -0.02 0.29 -0.51 4.01 3.78 2jpaA1 GLU 34 H -0.03 0.53 -0.27 -0.55 8.60 8.28 2jpaA1 GLU 34 HA 0.02 0.10 0.82 -0.75 4.29 4.47 2jpaA1 GLU 34 HB2 -0.46 0.02 0.16 -0.04 2.09 1.76 2jpaA1 GLU 34 HB3 -0.07 -0.05 0.20 -0.04 1.99 2.03 2jpaA1 GLU 34 HG2 -0.04 0.03 -0.04 -0.04 2.34 2.25 2jpaA1 GLU 34 HG3 -0.10 0.09 -0.20 -0.04 2.34 2.09 2jpaA1 LYS 35 H 0.08 0.58 0.06 -0.55 8.42 8.60 2jpaA1 LYS 35 HA 0.09 0.17 0.82 -0.75 4.32 4.65 2jpaA1 LYS 35 HB2 0.07 0.02 0.17 -0.04 1.87 2.08 2jpaA1 LYS 35 HB3 -0.30 -0.04 0.01 -0.04 1.79 1.42 2jpaA1 LYS 35 HG2 0.17 0.01 -0.01 -0.04 1.46 1.58 2jpaA1 LYS 35 HG3 0.15 0.13 -0.08 -0.04 1.46 1.63 2jpaA1 LYS 35 HD2 0.11 -0.03 0.06 -0.04 1.69 1.78 2jpaA1 LYS 35 HD3 0.02 -0.02 0.00 -0.04 1.68 1.64 2jpaA1 LYS 35 HE2 0.09 -0.04 -0.05 -0.04 2.99 2.95 2jpaA1 LYS 35 HE3 0.20 0.01 -0.06 -0.04 2.99 3.10 2jpaA1 PRO 36 HA 0.05 0.06 0.15 -0.51 4.44 4.19 2jpaA1 PRO 36 HB2 -0.01 0.02 0.06 -0.04 2.28 2.32 2jpaA1 PRO 36 HB3 0.01 -0.00 -0.02 -0.04 2.02 1.96 2jpaA1 PRO 36 HG2 -0.05 0.00 0.12 -0.04 2.03 2.06 2jpaA1 PRO 36 HG3 -0.01 0.03 0.07 -0.04 2.03 2.09 2jpaA1 PRO 36 HD2 -0.04 0.04 0.22 -0.04 3.68 3.86 2jpaA1 PRO 36 HD3 0.06 0.33 0.12 -0.04 3.65 4.11 2jpaA1 TYR 37 H 0.26 0.70 0.44 -0.55 8.29 9.14 2jpaA1 TYR 37 HA 0.05 0.10 0.62 -0.75 4.56 4.58 2jpaA1 TYR 37 HB2 0.16 -0.08 0.04 -0.04 3.06 3.13 2jpaA1 TYR 37 HB3 0.09 -0.01 0.10 -0.04 2.98 3.12 2jpaA1 TYR 37 HD2 0.07 0.12 -0.06 -0.04 7.15 7.24 2jpaA1 TYR 37 HE2 0.05 -0.05 -0.03 -0.04 6.85 6.77 2jpaA1 GLN 38 H 0.21 0.20 0.18 -0.55 8.47 8.51 2jpaA1 GLN 38 HA 0.14 0.20 1.00 -0.75 4.36 4.94 2jpaA1 GLN 38 HB2 0.06 0.08 0.03 -0.04 2.15 2.27 2jpaA1 GLN 38 HB3 0.06 0.01 -0.14 -0.04 2.02 1.91 2jpaA1 GLN 38 HG2 0.05 0.21 -0.27 -0.04 2.40 2.35 2jpaA1 GLN 38 HG3 0.04 0.00 -0.06 -0.04 2.39 2.33 2jpaA1 GLN 38 HE21 0.09 -0.02 0.09 -0.04 6.97 7.09 2jpaA1 GLN 38 HE22 0.09 -0.02 0.05 -0.04 7.69 7.78 2jpaA1 CYS 39 H 0.19 0.65 0.19 -0.55 8.50 8.99 2jpaA1 CYS 39 HA 0.18 -0.02 0.43 -0.75 4.58 4.41 2jpaA1 CYS 39 HB2 0.28 -0.08 0.11 -0.04 2.97 3.24 2jpaA1 CYS 39 HB3 0.36 -0.04 -0.08 -0.04 2.97 3.16 2jpaA1 ASP 40 H -0.39 0.06 0.18 -0.55 8.40 7.71 2jpaA1 ASP 40 HA -0.12 0.22 0.61 -0.75 4.63 4.58 2jpaA1 ASP 40 HB2 -0.22 0.02 0.11 -0.04 2.71 2.58 2jpaA1 ASP 40 HB3 -0.19 0.04 0.09 -0.04 2.70 2.59 2jpaA1 PHE 41 H -0.50 -0.09 -0.14 -0.55 8.34 7.06 2jpaA1 PHE 41 HA -0.07 0.10 0.41 -0.75 4.62 4.30 2jpaA1 PHE 41 HB2 -0.19 -0.02 -0.08 -0.04 3.15 2.83 2jpaA1 PHE 41 HB3 -0.16 -0.07 0.06 -0.04 3.06 2.84 2jpaA1 PHE 41 HD2 -0.24 -0.00 -0.00 -0.04 7.28 7.00 2jpaA1 PHE 41 HE2 -0.04 0.03 -0.01 -0.04 7.38 7.32 2jpaA1 PHE 41 HZ -0.04 0.02 0.10 -0.04 7.32 7.36 2jpaA1 LYS 42 H 0.12 0.12 0.19 -0.55 8.42 8.30 2jpaA1 LYS 42 HA 0.06 0.25 0.72 -0.75 4.32 4.60 2jpaA1 LYS 42 HB2 0.06 -0.02 0.08 -0.04 1.87 1.94 2jpaA1 LYS 42 HB3 0.04 0.03 0.15 -0.04 1.79 1.97 2jpaA1 LYS 42 HG2 0.03 -0.04 0.07 -0.04 1.46 1.49 2jpaA1 LYS 42 HG3 0.03 0.00 0.05 -0.04 1.46 1.49 2jpaA1 LYS 42 HD2 0.01 -0.01 0.00 -0.04 1.69 1.64 2jpaA1 LYS 42 HD3 0.02 0.01 0.02 -0.04 1.68 1.69 2jpaA1 LYS 42 HE2 0.02 0.11 -0.65 -0.04 2.99 2.43 2jpaA1 LYS 42 HE3 -0.01 0.09 -0.11 -0.04 2.99 2.92 2jpaA1 ASP 43 H 0.15 -0.06 -0.12 -0.55 8.40 7.82 2jpaA1 ASP 43 HA 0.08 0.23 0.73 -0.75 4.63 4.91 2jpaA1 ASP 43 HB2 0.08 0.04 0.16 -0.04 2.71 2.94 2jpaA1 ASP 43 HB3 0.07 0.02 0.03 -0.04 2.70 2.77 2jpaA1 CYS 44 H 0.16 0.29 -0.48 -0.55 8.50 7.92 2jpaA1 CYS 44 HA 0.20 0.19 0.67 -0.75 4.58 4.89 2jpaA1 CYS 44 HB2 0.26 -0.02 -0.20 -0.04 2.97 2.97 2jpaA1 CYS 44 HB3 0.37 -0.02 -0.09 -0.04 2.97 3.19 2jpaA1 GLU 45 H 0.17 0.02 0.12 -0.55 8.60 8.37 2jpaA1 GLU 45 HA 0.09 0.20 0.43 -0.75 4.29 4.26 2jpaA1 GLU 45 HB2 0.06 0.06 -0.31 -0.04 2.09 1.86 2jpaA1 GLU 45 HB3 0.04 -0.03 0.03 -0.04 1.99 1.99 2jpaA1 GLU 45 HG2 0.03 -0.01 0.13 -0.04 2.34 2.45 2jpaA1 GLU 45 HG3 0.04 0.09 0.10 -0.04 2.34 2.53 2jpaA1 ARG 46 H 0.17 -0.03 0.16 -0.55 8.46 8.22 2jpaA1 ARG 46 HA -0.08 0.19 0.61 -0.75 4.34 4.31 2jpaA1 ARG 46 HB2 0.15 -0.07 0.08 -0.04 1.90 2.02 2jpaA1 ARG 46 HB3 -0.43 0.07 0.04 -0.04 1.80 1.45 2jpaA1 ARG 46 HG2 -0.06 0.09 0.04 -0.04 1.67 1.69 2jpaA1 ARG 46 HG3 0.09 -0.13 0.02 -0.04 1.67 1.61 2jpaA1 ARG 46 HD2 0.24 -0.03 0.02 -0.04 3.22 3.41 2jpaA1 ARG 46 HD3 -0.08 0.02 0.01 -0.04 3.22 3.13 2jpaA1 ARG 47 H -0.40 0.21 0.21 -0.55 8.46 7.93 2jpaA1 ARG 47 HA -0.05 0.22 1.03 -0.75 4.34 4.78 2jpaA1 ARG 47 HB2 -0.14 -0.07 0.06 -0.04 1.90 1.71 2jpaA1 ARG 47 HB3 -0.07 0.05 -0.06 -0.04 1.80 1.69 2jpaA1 ARG 47 HG2 -0.02 -0.01 -0.10 -0.04 1.67 1.50 2jpaA1 ARG 47 HG3 0.01 0.08 -0.10 -0.04 1.67 1.62 2jpaA1 ARG 47 HD2 -0.01 0.03 -0.59 -0.04 3.22 2.61 2jpaA1 ARG 47 HD3 -0.05 -0.05 -0.10 -0.04 3.22 2.97 2jpaA1 PHE 48 H 0.15 0.55 0.12 -0.55 8.34 8.61 2jpaA1 PHE 48 HA 0.04 0.15 0.90 -0.75 4.62 4.96 2jpaA1 PHE 48 HB2 0.09 0.01 0.02 -0.04 3.15 3.23 2jpaA1 PHE 48 HB3 0.06 -0.12 0.00 -0.04 3.06 2.97 2jpaA1 PHE 48 HD2 0.03 -0.01 -0.18 -0.04 7.28 7.08 2jpaA1 PHE 48 HE2 -0.15 -0.01 -0.13 -0.04 7.38 7.05 2jpaA1 PHE 48 HZ -1.23 0.01 -0.07 -0.04 7.32 6.00 2jpaA1 SER 49 H 0.15 0.16 0.12 -0.55 8.46 8.34 2jpaA1 SER 49 HA 0.13 0.19 -0.01 -0.75 4.49 4.04 2jpaA1 SER 49 HB2 0.06 0.03 -0.25 -0.04 3.95 3.75 2jpaA1 SER 49 HB3 0.05 -0.02 -0.03 -0.04 3.93 3.89 2jpaA1 ARG 50 H 0.27 0.01 -0.31 -0.55 8.46 7.88 2jpaA1 ARG 50 HA 0.25 0.41 0.93 -0.75 4.34 5.18 2jpaA1 ARG 50 HB2 0.10 0.14 -0.05 -0.04 1.90 2.05 2jpaA1 ARG 50 HB3 0.09 -0.23 0.05 -0.04 1.80 1.67 2jpaA1 ARG 50 HG2 0.05 -0.40 0.08 -0.04 1.67 1.36 2jpaA1 ARG 50 HG3 0.08 0.32 0.14 -0.04 1.67 2.17 2jpaA1 ARG 50 HD2 0.03 -0.12 -0.01 -0.04 3.22 3.08 2jpaA1 ARG 50 HD3 0.02 0.03 0.02 -0.04 3.22 3.25 2jpaA1 SER 51 H 0.15 0.31 0.22 -0.55 8.46 8.58 2jpaA1 SER 51 HA -0.73 0.12 0.41 -0.75 4.49 3.54 2jpaA1 SER 51 HB2 -0.07 0.00 0.07 -0.04 3.95 3.91 2jpaA1 SER 51 HB3 -0.25 0.07 0.11 -0.04 3.93 3.82 2jpaA1 ASP 52 H -0.02 0.15 -0.05 -0.55 8.40 7.94 2jpaA1 ASP 52 HA -0.05 0.11 0.40 -0.75 4.63 4.34 2jpaA1 ASP 52 HB2 -0.01 0.05 0.10 -0.04 2.71 2.82 2jpaA1 ASP 52 HB3 0.00 0.00 0.06 -0.04 2.70 2.72 2jpaA1 GLN 53 H 0.01 0.09 -0.38 -0.55 8.47 7.64 2jpaA1 GLN 53 HA -0.04 0.06 0.40 -0.75 4.36 4.03 2jpaA1 GLN 53 HB2 0.16 0.06 0.15 -0.04 2.15 2.48 2jpaA1 GLN 53 HB3 0.25 0.03 0.02 -0.04 2.02 2.28 2jpaA1 GLN 53 HG2 0.07 -0.04 0.02 -0.04 2.40 2.41 2jpaA1 GLN 53 HG3 0.14 0.04 0.04 -0.04 2.39 2.57 2jpaA1 GLN 53 HE21 0.22 0.02 0.03 -0.04 6.97 7.20 2jpaA1 GLN 53 HE22 0.09 0.01 0.02 -0.04 7.69 7.76 2jpaA1 LEU 54 H -0.08 0.52 -0.10 -0.55 8.37 8.16 2jpaA1 LEU 54 HA -0.78 0.02 0.37 -0.75 4.35 3.20 2jpaA1 LEU 54 HB2 0.10 0.00 0.02 -0.04 1.64 1.72 2jpaA1 LEU 54 HB3 -0.22 0.11 0.15 -0.04 1.64 1.63 2jpaA1 LEU 54 HG -0.07 0.01 -0.26 -0.04 1.64 1.28 2jpaA1 LEU 54 HD13 0.20 -0.04 -0.17 -0.04 0.93 0.88 2jpaA1 LEU 54 HD23 -0.03 0.01 -0.09 -0.04 0.89 0.74 2jpaA1 LYS 55 H -0.14 0.68 -0.05 -0.55 8.42 8.35 2jpaA1 LYS 55 HA -0.05 0.01 0.37 -0.75 4.32 3.90 2jpaA1 LYS 55 HB2 -0.09 0.04 0.11 -0.04 1.87 1.90 2jpaA1 LYS 55 HB3 -0.06 0.00 0.16 -0.04 1.79 1.85 2jpaA1 LYS 55 HG2 -0.03 -0.02 -0.01 -0.04 1.46 1.36 2jpaA1 LYS 55 HG3 -0.01 0.01 -0.14 -0.04 1.46 1.27 2jpaA1 LYS 55 HD2 -0.01 0.01 0.01 -0.04 1.69 1.65 2jpaA1 LYS 55 HD3 -0.01 -0.03 0.10 -0.04 1.68 1.69 2jpaA1 LYS 55 HE2 -0.03 0.01 0.01 -0.04 2.99 2.94 2jpaA1 LYS 55 HE3 -0.06 -0.01 0.03 -0.04 2.99 2.90 2jpaA1 ARG 56 H -0.08 0.62 -0.17 -0.55 8.46 8.27 2jpaA1 ARG 56 HA -0.01 0.05 0.55 -0.75 4.34 4.17 2jpaA1 ARG 56 HB2 -0.04 0.03 0.17 -0.04 1.90 2.02 2jpaA1 ARG 56 HB3 -0.07 0.09 0.21 -0.04 1.80 1.98 2jpaA1 ARG 56 HG2 -0.04 -0.00 -0.08 -0.04 1.67 1.50 2jpaA1 ARG 56 HG3 -0.03 0.01 0.11 -0.04 1.67 1.72 2jpaA1 ARG 56 HD2 -0.10 -0.11 0.03 -0.04 3.22 3.00 2jpaA1 ARG 56 HD3 -0.05 -0.02 0.02 -0.04 3.22 3.13 2jpaA1 HIS 57 H -0.18 0.61 -0.08 -0.55 8.41 8.21 2jpaA1 HIS 57 HA -0.13 -0.01 0.31 -0.75 4.63 4.04 2jpaA1 HIS 57 HB2 -0.92 0.04 0.12 -0.04 3.26 2.45 2jpaA1 HIS 57 HB3 -0.75 0.08 0.18 -0.04 3.20 2.66 2jpaA1 HIS 57 HD2 0.06 0.01 0.04 -0.04 6.97 7.03 2jpaA1 HIS 57 HE1 0.46 -0.04 -0.03 -0.04 7.75 8.10 2jpaA1 GLN 58 H 0.01 0.70 -0.16 -0.55 8.47 8.47 2jpaA1 GLN 58 HA 0.43 -0.06 0.36 -0.75 4.36 4.34 2jpaA1 GLN 58 HB2 0.07 0.26 0.17 -0.04 2.15 2.61 2jpaA1 GLN 58 HB3 0.22 -0.06 0.04 -0.04 2.02 2.18 2jpaA1 GLN 58 HG2 0.25 -0.12 0.05 -0.04 2.40 2.54 2jpaA1 GLN 58 HG3 0.13 0.15 0.00 -0.04 2.39 2.63 2jpaA1 GLN 58 HE21 -0.20 -0.09 0.02 -0.04 6.97 6.65 2jpaA1 GLN 58 HE22 -0.08 0.03 -0.01 -0.04 7.69 7.58 2jpaA1 ARG 59 H -0.02 0.48 -0.37 -0.55 8.46 8.00 2jpaA1 ARG 59 HA 0.01 -0.09 0.41 -0.75 4.34 3.92 2jpaA1 ARG 59 HB2 -0.01 0.11 0.16 -0.04 1.90 2.11 2jpaA1 ARG 59 HB3 0.02 0.08 0.16 -0.04 1.80 2.02 2jpaA1 ARG 59 HG2 0.02 -0.11 0.11 -0.04 1.67 1.66 2jpaA1 ARG 59 HG3 0.01 0.23 0.27 -0.04 1.67 2.13 2jpaA1 ARG 59 HD2 0.06 0.05 0.21 -0.04 3.22 3.50 2jpaA1 ARG 59 HD3 0.09 -0.03 0.14 -0.04 3.22 3.38 2jpaA1 ARG 60 H -0.20 0.46 -0.28 -0.55 8.46 7.89 2jpaA1 ARG 60 HA -0.15 0.01 0.39 -0.75 4.34 3.83 2jpaA1 ARG 60 HB2 -0.28 -0.06 0.14 -0.04 1.90 1.66 2jpaA1 ARG 60 HB3 -0.72 0.15 0.14 -0.04 1.80 1.32 2jpaA1 ARG 60 HG2 -0.43 0.02 -0.12 -0.04 1.67 1.11 2jpaA1 ARG 60 HG3 -0.18 -0.03 0.07 -0.04 1.67 1.48 2jpaA1 ARG 60 HD2 -0.08 -0.04 0.03 -0.04 3.22 3.09 2jpaA1 ARG 60 HD3 -0.38 -0.01 -0.00 -0.04 3.22 2.79 2jpaA1 HIS 61 H -0.20 0.38 -0.27 -0.55 8.41 7.77 2jpaA1 HIS 61 HA -0.28 0.12 0.63 -0.75 4.63 4.35 2jpaA1 HIS 61 HB2 -0.84 0.10 0.14 -0.04 3.26 2.63 2jpaA1 HIS 61 HB3 -0.72 -0.05 0.02 -0.04 3.20 2.41 2jpaA1 HIS 61 HD2 -0.64 0.08 0.01 -0.04 6.97 6.38 2jpaA1 HIS 61 HE1 -0.06 0.04 -0.13 -0.04 7.75 7.56 2jpaA1 THR 62 H 0.00 0.36 0.10 -0.55 8.28 8.20 2jpaA1 THR 62 HA 0.04 0.09 0.51 -0.75 4.39 4.27 2jpaA1 THR 62 HB 0.04 -0.01 0.09 -0.04 4.32 4.41 2jpaA1 THR 62 HG23 0.14 0.05 -0.00 -0.04 1.22 1.36 2jpaA1 GLY 63 H -0.03 0.56 -0.14 -0.55 8.43 8.27 2jpaA1 GLY 63 HA2 -0.03 0.04 0.21 -0.51 4.01 3.72 2jpaA1 GLY 63 HA3 -0.02 0.08 0.40 -0.51 4.01 3.96 2jpaA1 VAL 64 H 0.00 -0.02 -0.37 -0.55 8.24 7.30 2jpaA1 VAL 64 HA -0.01 0.05 0.33 -0.75 4.13 3.75 2jpaA1 VAL 64 HB 0.00 0.02 0.01 -0.04 2.12 2.12 2jpaA1 VAL 64 HG13 0.01 -0.02 0.04 -0.04 0.97 0.96 2jpaA1 VAL 64 HG23 -0.02 -0.00 -0.07 -0.04 0.95 0.82 2jpaA1 LYS 65 H -0.01 0.17 0.01 -0.55 8.42 8.05 2jpaA1 LYS 65 HA 0.09 0.10 0.59 -0.75 4.32 4.35 2jpaA1 LYS 65 HB2 -0.01 0.03 -0.00 -0.04 1.87 1.85 2jpaA1 LYS 65 HB3 0.03 -0.11 -0.38 -0.04 1.79 1.28 2jpaA1 LYS 65 HG2 0.06 -0.22 -0.37 -0.04 1.46 0.89 2jpaA1 LYS 65 HG3 0.01 0.16 -0.67 -0.04 1.46 0.92 2jpaA1 LYS 65 HD2 -0.04 0.06 -0.08 -0.04 1.69 1.58 2jpaA1 LYS 65 HD3 -0.08 0.14 -0.15 -0.04 1.68 1.54 2jpaA1 LYS 65 HE2 0.00 -0.13 -0.05 -0.04 2.99 2.77 2jpaA1 LYS 65 HE3 -0.02 0.06 -0.10 -0.04 2.99 2.89 2jpaA1 PRO 66 HA -0.09 0.12 0.38 -0.51 4.44 4.34 2jpaA1 PRO 66 HB2 -0.37 0.00 0.00 -0.04 2.28 1.88 2jpaA1 PRO 66 HB3 -0.16 0.02 0.03 -0.04 2.02 1.87 2jpaA1 PRO 66 HG2 -0.82 -0.02 -0.02 -0.04 2.03 1.12 2jpaA1 PRO 66 HG3 -0.22 0.03 -0.01 -0.04 2.03 1.80 2jpaA1 PRO 66 HD2 0.10 0.11 0.20 -0.04 3.68 4.05 2jpaA1 PRO 66 HD3 -0.03 0.08 -0.28 -0.04 3.65 3.39 2jpaA1 PHE 67 H 0.14 0.43 -0.17 -0.55 8.34 8.18 2jpaA1 PHE 67 HA 0.07 0.11 0.59 -0.75 4.62 4.64 2jpaA1 PHE 67 HB2 0.18 -0.07 -0.06 -0.04 3.15 3.15 2jpaA1 PHE 67 HB3 0.12 -0.03 -0.09 -0.04 3.06 3.02 2jpaA1 PHE 67 HD2 0.05 0.09 -0.22 -0.04 7.28 7.16 2jpaA1 PHE 67 HE2 0.01 0.14 -0.12 -0.04 7.38 7.36 2jpaA1 PHE 67 HZ -0.00 0.04 -0.03 -0.04 7.32 7.28 2jpaA1 GLN 68 H 0.12 0.25 0.16 -0.55 8.47 8.45 2jpaA1 GLN 68 HA 0.13 0.28 0.90 -0.75 4.36 4.91 2jpaA1 GLN 68 HB2 0.03 0.03 -0.08 -0.04 2.15 2.09 2jpaA1 GLN 68 HB3 0.05 -0.05 0.04 -0.04 2.02 2.03 2jpaA1 GLN 68 HG2 0.04 0.05 -0.20 -0.04 2.40 2.25 2jpaA1 GLN 68 HG3 0.03 0.16 -0.24 -0.04 2.39 2.29 2jpaA1 GLN 68 HE21 -0.01 0.61 0.07 -0.04 6.97 7.61 2jpaA1 GLN 68 HE22 -0.01 -0.10 -0.00 -0.04 7.69 7.54 2jpaA1 CYS 69 H 0.17 0.81 0.17 -0.55 8.50 9.10 2jpaA1 CYS 69 HA 0.24 0.04 0.44 -0.75 4.58 4.56 2jpaA1 CYS 69 HB2 0.46 0.12 0.08 -0.04 2.97 3.59 2jpaA1 CYS 69 HB3 0.22 -0.23 0.13 -0.04 2.97 3.05 2jpaA1 LYS 70 H 0.11 0.12 0.19 -0.55 8.42 8.29 2jpaA1 LYS 70 HA 0.04 0.19 0.55 -0.75 4.32 4.35 2jpaA1 LYS 70 HB2 0.01 0.05 0.09 -0.04 1.87 1.99 2jpaA1 LYS 70 HB3 0.04 0.04 0.11 -0.04 1.79 1.94 2jpaA1 LYS 70 HG2 0.03 0.04 0.03 -0.04 1.46 1.52 2jpaA1 LYS 70 HG3 0.05 -0.13 0.12 -0.04 1.46 1.46 2jpaA1 LYS 70 HD2 -0.05 0.00 -0.31 -0.04 1.69 1.29 2jpaA1 LYS 70 HD3 -0.01 0.04 -0.09 -0.04 1.68 1.58 2jpaA1 LYS 70 HE2 -0.03 0.06 -0.04 -0.04 2.99 2.93 2jpaA1 LYS 70 HE3 0.00 0.01 -0.02 -0.04 2.99 2.95 2jpaA1 THR 71 H 0.02 -0.09 -0.13 -0.55 8.28 7.53 2jpaA1 THR 71 HA -0.12 0.23 0.57 -0.75 4.39 4.32 2jpaA1 THR 71 HB -0.99 0.00 0.04 -0.04 4.32 3.33 2jpaA1 THR 71 HG23 -0.39 0.04 0.00 -0.04 1.22 0.83 2jpaA1 CYS 72 H 0.12 -0.01 0.06 -0.55 8.50 8.12 2jpaA1 CYS 72 HA 0.06 0.26 0.67 -0.75 4.58 4.81 2jpaA1 CYS 72 HB2 0.15 0.07 0.12 -0.04 2.97 3.27 2jpaA1 CYS 72 HB3 0.34 0.04 0.03 -0.04 2.97 3.34 2jpaA1 GLN 73 H 0.08 -0.02 -0.35 -0.55 8.47 7.63 2jpaA1 GLN 73 HA 0.05 0.32 0.23 -0.75 4.36 4.20 2jpaA1 GLN 73 HB2 0.01 0.10 -0.38 -0.04 2.15 1.84 2jpaA1 GLN 73 HB3 0.00 -0.03 0.16 -0.04 2.02 2.11 2jpaA1 GLN 73 HG2 0.01 -0.04 -0.05 -0.04 2.40 2.28 2jpaA1 GLN 73 HG3 0.02 0.02 -0.01 -0.04 2.39 2.38 2jpaA1 GLN 73 HE21 0.04 0.51 -0.03 -0.04 6.97 7.44 2jpaA1 GLN 73 HE22 0.01 0.33 -0.43 -0.04 7.69 7.57 2jpaA1 ARG 74 H 0.07 -0.16 -0.36 -0.55 8.46 7.45 2jpaA1 ARG 74 HA -0.16 0.14 0.47 -0.75 4.34 4.04 2jpaA1 ARG 74 HB2 -0.14 -0.13 0.02 -0.04 1.90 1.60 2jpaA1 ARG 74 HB3 -0.70 0.06 -0.06 -0.04 1.80 1.05 2jpaA1 ARG 74 HG2 -0.18 0.06 0.03 -0.04 1.67 1.54 2jpaA1 ARG 74 HG3 -0.04 0.04 -0.04 -0.04 1.67 1.59 2jpaA1 ARG 74 HD2 -0.06 0.04 -0.01 -0.04 3.22 3.15 2jpaA1 ARG 74 HD3 -0.11 -0.05 -0.02 -0.04 3.22 2.99 2jpaA1 LYS 75 H -0.37 0.18 0.18 -0.55 8.42 7.86 2jpaA1 LYS 75 HA -0.06 0.22 0.94 -0.75 4.32 4.66 2jpaA1 LYS 75 HB2 -0.13 -0.05 0.10 -0.04 1.87 1.75 2jpaA1 LYS 75 HB3 -0.05 0.21 0.00 -0.04 1.79 1.91 2jpaA1 LYS 75 HG2 -0.03 0.02 -0.21 -0.04 1.46 1.20 2jpaA1 LYS 75 HG3 -0.08 0.03 -0.13 -0.04 1.46 1.24 2jpaA1 LYS 75 HD2 -0.03 0.00 -0.02 -0.04 1.69 1.60 2jpaA1 LYS 75 HD3 -0.05 -0.05 0.00 -0.04 1.68 1.55 2jpaA1 LYS 75 HE2 -0.03 -0.08 -0.01 -0.04 2.99 2.83 2jpaA1 LYS 75 HE3 -0.02 0.22 0.04 -0.04 2.99 3.18 2jpaA1 PHE 76 H 0.22 0.78 0.21 -0.55 8.34 8.99 2jpaA1 PHE 76 HA 0.07 0.20 0.85 -0.75 4.62 4.99 2jpaA1 PHE 76 HB2 0.13 0.03 -0.00 -0.04 3.15 3.27 2jpaA1 PHE 76 HB3 0.11 -0.18 0.10 -0.04 3.06 3.05 2jpaA1 PHE 76 HD2 0.04 0.08 -0.10 -0.04 7.28 7.26 2jpaA1 PHE 76 HE2 -0.21 -0.02 -0.11 -0.04 7.38 7.00 2jpaA1 PHE 76 HZ -0.94 0.01 -0.07 -0.04 7.32 6.27 2jpaA1 SER 77 H 0.29 0.16 0.17 -0.55 8.46 8.53 2jpaA1 SER 77 HA 0.33 0.17 0.88 -0.75 4.49 5.12 2jpaA1 SER 77 HB2 0.10 0.07 -0.01 -0.04 3.95 4.07 2jpaA1 SER 77 HB3 0.10 -0.06 0.04 -0.04 3.93 3.96 2jpaA1 ARG 78 H 0.10 0.11 -0.03 -0.55 8.46 8.08 2jpaA1 ARG 78 HA -0.29 0.24 0.89 -0.75 4.34 4.42 2jpaA1 ARG 78 HB2 -0.63 -0.02 0.12 -0.04 1.90 1.34 2jpaA1 ARG 78 HB3 -0.48 -0.13 0.05 -0.04 1.80 1.20 2jpaA1 ARG 78 HG2 -0.19 0.05 0.05 -0.04 1.67 1.55 2jpaA1 ARG 78 HG3 -0.12 0.10 -0.40 -0.04 1.67 1.20 2jpaA1 ARG 78 HD2 -0.14 0.09 -0.04 -0.04 3.22 3.09 2jpaA1 ARG 78 HD3 -0.40 0.01 -0.04 -0.04 3.22 2.75 2jpaA1 SER 79 H -0.85 0.29 0.12 -0.55 8.46 7.48 2jpaA1 SER 79 HA -0.93 0.11 0.38 -0.75 4.49 3.29 2jpaA1 SER 79 HB2 -0.23 0.07 0.03 -0.04 3.95 3.78 2jpaA1 SER 79 HB3 -0.56 0.09 0.09 -0.04 3.93 3.52 2jpaA1 ASP 80 H -0.31 0.09 -0.21 -0.55 8.40 7.43 2jpaA1 ASP 80 HA -0.11 0.14 0.40 -0.75 4.63 4.30 2jpaA1 ASP 80 HB2 -0.13 0.04 0.08 -0.04 2.71 2.66 2jpaA1 ASP 80 HB3 -0.21 -0.02 0.05 -0.04 2.70 2.49 2jpaA1 HIS 81 H -0.25 0.09 -0.25 -0.55 8.41 7.45 2jpaA1 HIS 81 HA -0.17 0.09 0.47 -0.75 4.63 4.27 2jpaA1 HIS 81 HB2 -0.15 0.04 0.16 -0.04 3.26 3.27 2jpaA1 HIS 81 HB3 -0.21 0.06 0.02 -0.04 3.20 3.02 2jpaA1 HIS 81 HD2 0.08 -0.03 0.05 -0.04 6.97 7.02 2jpaA1 HIS 81 HE1 -0.02 0.03 -0.02 -0.04 7.75 7.70 2jpaA1 LEU 82 H -0.27 0.49 -0.10 -0.55 8.37 7.95 2jpaA1 LEU 82 HA -0.71 0.06 0.37 -0.75 4.35 3.32 2jpaA1 LEU 82 HB2 0.03 0.02 -0.02 -0.04 1.64 1.62 2jpaA1 LEU 82 HB3 -0.15 0.01 0.08 -0.04 1.64 1.55 2jpaA1 LEU 82 HG 0.12 -0.07 -0.13 -0.04 1.64 1.51 2jpaA1 LEU 82 HD13 0.36 0.06 -0.46 -0.04 0.93 0.85 2jpaA1 LEU 82 HD23 0.10 0.01 -0.25 -0.04 0.89 0.71 2jpaA1 LYS 83 H -0.14 0.70 -0.04 -0.55 8.42 8.38 2jpaA1 LYS 83 HA -0.03 0.03 0.44 -0.75 4.32 4.01 2jpaA1 LYS 83 HB2 -0.06 0.02 0.13 -0.04 1.87 1.92 2jpaA1 LYS 83 HB3 -0.06 0.03 0.12 -0.04 1.79 1.84 2jpaA1 LYS 83 HG2 -0.01 0.02 -0.08 -0.04 1.46 1.35 2jpaA1 LYS 83 HG3 -0.01 -0.01 0.07 -0.04 1.46 1.46 2jpaA1 LYS 83 HD2 -0.02 -0.02 -0.01 -0.04 1.69 1.61 2jpaA1 LYS 83 HD3 -0.02 -0.02 -0.02 -0.04 1.68 1.58 2jpaA1 LYS 83 HE2 -0.00 0.01 -0.01 -0.04 2.99 2.95 2jpaA1 LYS 83 HE3 -0.00 0.01 -0.00 -0.04 2.99 2.95 2jpaA1 THR 84 H -0.09 0.36 -0.38 -0.55 8.28 7.62 2jpaA1 THR 84 HA -0.01 0.08 0.50 -0.75 4.39 4.21 2jpaA1 THR 84 HB -0.06 0.07 0.29 -0.04 4.32 4.58 2jpaA1 THR 84 HG23 -0.02 -0.02 -0.05 -0.04 1.22 1.09 2jpaA1 HIS 85 H -0.13 0.70 -0.02 -0.55 8.41 8.41 2jpaA1 HIS 85 HA -0.11 0.01 0.29 -0.75 4.63 4.07 2jpaA1 HIS 85 HB2 -0.34 -0.01 0.10 -0.04 3.26 2.97 2jpaA1 HIS 85 HB3 -0.55 0.09 0.20 -0.04 3.20 2.89 2jpaA1 HIS 85 HD2 0.19 0.03 -0.12 -0.04 6.97 7.03 2jpaA1 HIS 85 HE1 -0.08 0.04 -0.02 -0.04 7.75 7.64 2jpaA1 THR 86 H -0.07 0.46 -0.42 -0.55 8.28 7.70 2jpaA1 THR 86 HA -0.05 -0.06 0.39 -0.75 4.39 3.92 2jpaA1 THR 86 HB -0.02 0.26 0.19 -0.04 4.32 4.72 2jpaA1 THR 86 HG23 0.02 -0.02 -0.03 -0.04 1.22 1.15 2jpaA1 ARG 87 H -0.06 0.49 -0.27 -0.55 8.46 8.07 2jpaA1 ARG 87 HA -0.02 -0.04 0.41 -0.75 4.34 3.93 2jpaA1 ARG 87 HB2 -0.01 0.19 0.24 -0.04 1.90 2.28 2jpaA1 ARG 87 HB3 0.00 0.16 0.21 -0.04 1.80 2.14 2jpaA1 ARG 87 HG2 -0.01 -0.10 0.10 -0.04 1.67 1.63 2jpaA1 ARG 87 HG3 -0.00 0.20 0.18 -0.04 1.67 2.01 2jpaA1 ARG 87 HD2 0.02 0.08 0.12 -0.04 3.22 3.40 2jpaA1 ARG 87 HD3 0.02 -0.09 0.06 -0.04 3.22 3.16 2jpaA1 THR 88 H -0.16 0.34 -0.42 -0.55 8.28 7.49 2jpaA1 THR 88 HA -0.08 0.03 0.43 -0.75 4.39 4.01 2jpaA1 THR 88 HB -0.41 0.24 0.20 -0.04 4.32 4.31 2jpaA1 THR 88 HG23 -0.18 -0.02 -0.04 -0.04 1.22 0.95 2jpaA1 HIS 89 H -0.15 0.36 -0.17 -0.55 8.41 7.90 2jpaA1 HIS 89 HA -0.06 0.11 0.63 -0.75 4.63 4.56 2jpaA1 HIS 89 HB2 -0.12 0.08 0.17 -0.04 3.26 3.35 2jpaA1 HIS 89 HB3 -0.04 -0.02 0.06 -0.04 3.20 3.16 2jpaA1 HIS 89 HD2 -0.12 -0.04 0.00 -0.04 6.97 6.77 2jpaA1 HIS 89 HE1 0.08 0.05 -0.04 -0.04 7.75 7.80 2jpaA1 THR 90 H 0.00 0.33 -0.10 -0.55 8.28 7.96 2jpaA1 THR 90 HA 0.01 0.12 0.57 -0.75 4.39 4.33 2jpaA1 THR 90 HB -0.01 -0.08 0.10 -0.04 4.32 4.29 2jpaA1 THR 90 HG23 -0.00 -0.01 0.04 -0.04 1.22 1.21 2jpaA1 GLY 91 H -0.01 0.24 -0.40 -0.55 8.43 7.71 2jpaA1 GLY 91 HA2 -0.02 0.03 0.23 -0.51 4.01 3.74 2jpaA1 GLY 91 HA3 -0.01 0.04 0.39 -0.51 4.01 3.91 2jpaA1 GLU 92 H -0.02 0.15 -0.39 -0.55 8.60 7.80 2jpaA1 GLU 92 HA -0.03 0.08 0.40 -0.75 4.29 3.99 2jpaA1 GLU 92 HB2 -0.02 0.05 0.01 -0.04 2.09 2.10 2jpaA1 GLU 92 HB3 -0.01 -0.07 0.20 -0.04 1.99 2.06 2jpaA1 GLU 92 HG2 -0.04 -0.03 -0.10 -0.04 2.34 2.13 2jpaA1 GLU 92 HG3 -0.04 0.03 -0.05 -0.04 2.34 2.23 2jpaA1 LYS 93 H -0.03 0.31 0.08 -0.55 8.42 8.21 2jpaA1 LYS 93 HA 0.04 0.12 0.57 -0.75 4.32 4.30 2jpaA1 LYS 93 HB2 -0.06 0.07 -0.02 -0.04 1.87 1.81 2jpaA1 LYS 93 HB3 -0.07 -0.10 -0.46 -0.04 1.79 1.11 2jpaA1 LYS 93 HG2 -0.00 -0.16 -0.41 -0.04 1.46 0.85 2jpaA1 LYS 93 HG3 -0.03 0.05 -0.61 -0.04 1.46 0.83 2jpaA1 LYS 93 HD2 -0.09 0.04 -0.11 -0.04 1.69 1.49 2jpaA1 LYS 93 HD3 -0.16 0.17 -0.17 -0.04 1.68 1.47 2jpaA1 LYS 93 HE2 -0.03 -0.12 -0.08 -0.04 2.99 2.72 2jpaA1 LYS 93 HE3 -0.04 0.04 -0.11 -0.04 2.99 2.84 2jpaA1 PRO 94 HA -0.11 0.13 0.46 -0.51 4.44 4.42 2jpaA1 PRO 94 HB2 -0.34 0.00 0.02 -0.04 2.28 1.92 2jpaA1 PRO 94 HB3 -0.17 0.02 0.02 -0.04 2.02 1.85 2jpaA1 PRO 94 HG2 -0.90 -0.02 -0.05 -0.04 2.03 1.02 2jpaA1 PRO 94 HG3 -0.26 0.02 -0.02 -0.04 2.03 1.73 2jpaA1 PRO 94 HD2 0.03 0.12 0.24 -0.04 3.68 4.02 2jpaA1 PRO 94 HD3 -0.06 0.11 -0.40 -0.04 3.65 3.26 2jpaA1 PHE 95 H 0.07 0.50 -0.16 -0.55 8.34 8.19 2jpaA1 PHE 95 HA 0.06 0.14 0.54 -0.75 4.62 4.60 2jpaA1 PHE 95 HB2 0.14 -0.07 0.02 -0.04 3.15 3.20 2jpaA1 PHE 95 HB3 0.09 -0.00 0.00 -0.04 3.06 3.11 2jpaA1 PHE 95 HD2 0.05 0.09 -0.30 -0.04 7.28 7.08 2jpaA1 PHE 95 HE2 0.02 0.15 -0.14 -0.04 7.38 7.36 2jpaA1 PHE 95 HZ 0.01 0.02 -0.03 -0.04 7.32 7.29 2jpaA1 SER 96 H 0.06 0.42 0.02 -0.55 8.46 8.42 2jpaA1 SER 96 HA 0.04 0.21 0.61 -0.75 4.49 4.60 2jpaA1 SER 96 HB2 0.02 -0.01 0.07 -0.04 3.95 3.99 2jpaA1 SER 96 HB3 0.06 0.05 -0.07 -0.04 3.93 3.92 2jpaA1 CYS 97 H 0.12 0.57 -0.09 -0.55 8.50 8.54 2jpaA1 CYS 97 HA 0.48 0.07 0.31 -0.75 4.58 4.68 2jpaA1 CYS 97 HB2 0.37 0.16 0.09 -0.04 2.97 3.55 2jpaA1 CYS 97 HB3 0.32 -0.27 0.14 -0.04 2.97 3.12 2jpaA1 ARG 98 H 0.60 0.09 0.18 -0.55 8.46 8.77 2jpaA1 ARG 98 HA 0.15 0.24 0.79 -0.75 4.34 4.77 2jpaA1 ARG 98 HB2 0.08 -0.03 0.03 -0.04 1.90 1.94 2jpaA1 ARG 98 HB3 0.04 0.02 0.12 -0.04 1.80 1.94 2jpaA1 ARG 98 HG2 0.26 0.01 -0.06 -0.04 1.67 1.84 2jpaA1 ARG 98 HG3 0.12 -0.03 -0.01 -0.04 1.67 1.72 2jpaA1 ARG 98 HD2 0.10 -0.02 -0.04 -0.04 3.22 3.23 2jpaA1 ARG 98 HD3 0.07 -0.03 -0.00 -0.04 3.22 3.21 2jpaA1 TRP 99 H 0.56 -0.10 0.00 -0.55 7.97 7.88 2jpaA1 TRP 99 HA -0.07 0.16 0.41 -0.75 4.62 4.37 2jpaA1 TRP 99 HB2 -0.09 -0.12 0.02 -0.04 3.23 3.00 2jpaA1 TRP 99 HB3 -0.26 0.10 0.00 -0.04 3.23 3.03 2jpaA1 TRP 99 HD1 -0.05 -0.21 0.07 -0.04 7.22 7.00 2jpaA1 TRP 99 HE1 -0.44 -0.01 0.04 -0.04 10.20 9.76 2jpaA1 TRP 99 HE3 -0.26 -0.00 0.02 -0.04 7.59 7.31 2jpaA1 TRP 99 HZ2 -0.05 0.02 0.03 -0.04 7.44 7.40 2jpaA1 TRP 99 HZ3 -0.08 0.03 0.02 -0.04 7.13 7.07 2jpaA1 TRP 99 HH2 -0.03 0.03 0.02 -0.04 7.19 7.17 2jpaA1 PRO 100 HA 0.03 0.12 0.23 -0.51 4.44 4.31 2jpaA1 PRO 100 HB2 0.05 0.04 0.03 -0.04 2.28 2.35 2jpaA1 PRO 100 HB3 0.00 0.03 0.14 -0.04 2.02 2.15 2jpaA1 PRO 100 HG2 -0.05 0.04 0.07 -0.04 2.03 2.05 2jpaA1 PRO 100 HG3 -0.10 0.06 0.09 -0.04 2.03 2.04 2jpaA1 PRO 100 HD2 0.19 0.13 0.13 -0.04 3.68 4.10 2jpaA1 PRO 100 HD3 -0.24 0.10 0.22 -0.04 3.65 3.69 2jpaA1 SER 101 H 0.16 0.02 -1.12 -0.55 8.46 6.97 2jpaA1 SER 101 HA 0.08 0.07 0.31 -0.75 4.49 4.20 2jpaA1 SER 101 HB2 0.08 -0.06 -0.11 -0.04 3.95 3.82 2jpaA1 SER 101 HB3 0.07 -0.01 0.11 -0.04 3.93 4.06 2jpaA1 CYS 102 H 0.13 0.22 -0.12 -0.55 8.50 8.19 2jpaA1 CYS 102 HA 0.15 0.16 0.49 -0.75 4.58 4.63 2jpaA1 CYS 102 HB2 0.29 0.23 -0.09 -0.04 2.97 3.35 2jpaA1 CYS 102 HB3 0.35 -0.18 0.01 -0.04 2.97 3.11 2jpaA1 GLN 103 H 0.24 0.08 0.03 -0.55 8.47 8.28 2jpaA1 GLN 103 HA 0.14 0.32 0.31 -0.75 4.36 4.37 2jpaA1 GLN 103 HB2 0.06 0.15 -0.16 -0.04 2.15 2.16 2jpaA1 GLN 103 HB3 0.04 -0.01 0.16 -0.04 2.02 2.17 2jpaA1 GLN 103 HG2 0.06 -0.01 -0.07 -0.04 2.40 2.33 2jpaA1 GLN 103 HG3 0.08 0.13 0.02 -0.04 2.39 2.59 2jpaA1 GLN 103 HE21 0.16 0.47 -0.14 -0.04 6.97 7.42 2jpaA1 GLN 103 HE22 0.16 0.57 -0.19 -0.04 7.69 8.19 2jpaA1 LYS 104 H 0.08 -0.08 -0.48 -0.55 8.42 7.38 2jpaA1 LYS 104 HA -0.16 0.08 0.34 -0.75 4.32 3.83 2jpaA1 LYS 104 HB2 -0.28 -0.09 0.04 -0.04 1.87 1.50 2jpaA1 LYS 104 HB3 -0.40 0.06 -0.02 -0.04 1.79 1.39 2jpaA1 LYS 104 HG2 -0.08 0.04 0.02 -0.04 1.46 1.41 2jpaA1 LYS 104 HG3 0.02 0.03 -0.04 -0.04 1.46 1.43 2jpaA1 LYS 104 HD2 0.18 -0.04 -0.01 -0.04 1.69 1.78 2jpaA1 LYS 104 HD3 0.05 0.01 -0.01 -0.04 1.68 1.69 2jpaA1 LYS 104 HE2 0.09 0.01 0.00 -0.04 2.99 3.05 2jpaA1 LYS 104 HE3 0.04 0.01 0.00 -0.04 2.99 3.01 2jpaA1 LYS 105 H -0.39 0.13 0.20 -0.55 8.42 7.80 2jpaA1 LYS 105 HA -0.18 0.21 0.68 -0.75 4.32 4.28 2jpaA1 LYS 105 HB2 -0.11 0.22 -0.09 -0.04 1.87 1.84 2jpaA1 LYS 105 HB3 -0.12 0.07 0.00 -0.04 1.79 1.70 2jpaA1 LYS 105 HG2 -0.23 -0.10 0.15 -0.04 1.46 1.24 2jpaA1 LYS 105 HG3 -0.18 -0.03 -0.07 -0.04 1.46 1.14 2jpaA1 LYS 105 HD2 -0.09 0.02 0.03 -0.04 1.69 1.61 2jpaA1 LYS 105 HD3 -0.09 -0.04 0.03 -0.04 1.68 1.53 2jpaA1 LYS 105 HE2 -0.05 -0.04 0.02 -0.04 2.99 2.88 2jpaA1 LYS 105 HE3 -0.07 -0.02 0.03 -0.04 2.99 2.89 2jpaA1 PHE 106 H 0.07 0.48 0.00 -0.55 8.34 8.34 2jpaA1 PHE 106 HA 0.00 0.20 0.81 -0.75 4.62 4.87 2jpaA1 PHE 106 HB2 0.02 0.07 0.03 -0.04 3.15 3.23 2jpaA1 PHE 106 HB3 -0.03 -0.18 0.10 -0.04 3.06 2.91 2jpaA1 PHE 106 HD2 -0.08 0.10 -0.07 -0.04 7.28 7.19 2jpaA1 PHE 106 HE2 -0.46 0.01 -0.14 -0.04 7.38 6.75 2jpaA1 PHE 106 HZ -0.35 -0.00 -0.12 -0.04 7.32 6.81 2jpaA1 ALA 107 H 0.18 0.18 0.13 -0.55 8.40 8.34 2jpaA1 ALA 107 HA 0.23 0.21 0.90 -0.75 4.34 4.93 2jpaA1 ALA 107 HB3 0.06 0.02 0.03 -0.04 1.41 1.49 2jpaA1 ARG 108 H 0.16 0.09 -0.13 -0.55 8.46 8.02 2jpaA1 ARG 108 HA -0.15 0.23 0.87 -0.75 4.34 4.53 2jpaA1 ARG 108 HB2 -0.08 -0.02 0.07 -0.04 1.90 1.82 2jpaA1 ARG 108 HB3 -0.17 -0.11 0.01 -0.04 1.80 1.49 2jpaA1 ARG 108 HG2 -0.03 0.03 0.02 -0.04 1.67 1.65 2jpaA1 ARG 108 HG3 0.02 0.11 -0.47 -0.04 1.67 1.29 2jpaA1 ARG 108 HD2 -0.02 0.06 -0.07 -0.04 3.22 3.15 2jpaA1 ARG 108 HD3 -0.01 0.00 -0.07 -0.04 3.22 3.10 2jpaA1 SER 109 H -0.88 0.24 0.12 -0.55 8.46 7.40 2jpaA1 SER 109 HA -1.33 0.15 0.37 -0.75 4.49 2.92 2jpaA1 SER 109 HB2 -0.22 0.08 0.01 -0.04 3.95 3.78 2jpaA1 SER 109 HB3 -0.41 0.10 0.10 -0.04 3.93 3.67 2jpaA1 ASP 110 H -0.28 0.11 -0.08 -0.55 8.40 7.61 2jpaA1 ASP 110 HA -0.14 0.12 0.35 -0.75 4.63 4.20 2jpaA1 ASP 110 HB2 -0.10 0.08 0.02 -0.04 2.71 2.67 2jpaA1 ASP 110 HB3 -0.10 0.05 0.07 -0.04 2.70 2.67 2jpaA1 GLU 111 H -0.24 0.04 -0.44 -0.55 8.60 7.40 2jpaA1 GLU 111 HA -0.25 0.09 0.46 -0.75 4.29 3.83 2jpaA1 GLU 111 HB2 -0.11 0.02 0.16 -0.04 2.09 2.12 2jpaA1 GLU 111 HB3 -0.27 0.07 -0.01 -0.04 1.99 1.75 2jpaA1 GLU 111 HG2 -0.08 0.06 0.03 -0.04 2.34 2.31 2jpaA1 GLU 111 HG3 -0.07 -0.05 0.01 -0.04 2.34 2.18 2jpaA1 LEU 112 H -0.34 0.43 -0.16 -0.55 8.37 7.75 2jpaA1 LEU 112 HA -0.70 0.05 0.37 -0.75 4.35 3.31 2jpaA1 LEU 112 HB2 0.08 0.05 0.07 -0.04 1.64 1.79 2jpaA1 LEU 112 HB3 -0.17 0.12 0.13 -0.04 1.64 1.68 2jpaA1 LEU 112 HG -0.59 -0.05 -0.22 -0.04 1.64 0.74 2jpaA1 LEU 112 HD13 0.04 0.02 -0.13 -0.04 0.93 0.82 2jpaA1 LEU 112 HD23 0.22 -0.01 -0.21 -0.04 0.89 0.85 2jpaA1 VAL 113 H -0.22 0.43 -0.16 -0.55 8.24 7.75 2jpaA1 VAL 113 HA 0.03 0.02 0.36 -0.75 4.13 3.79 2jpaA1 VAL 113 HB -0.10 0.05 0.20 -0.04 2.12 2.23 2jpaA1 VAL 113 HG13 -0.00 -0.00 -0.10 -0.04 0.97 0.82 2jpaA1 VAL 113 HG23 -0.03 0.03 -0.04 -0.04 0.95 0.88 2jpaA1 ARG 114 H -0.18 0.60 -0.11 -0.55 8.46 8.22 2jpaA1 ARG 114 HA -0.09 0.03 0.42 -0.75 4.34 3.95 2jpaA1 ARG 114 HB2 -0.11 -0.03 0.10 -0.04 1.90 1.82 2jpaA1 ARG 114 HB3 -0.19 0.07 0.17 -0.04 1.80 1.81 2jpaA1 ARG 114 HG2 -0.13 0.02 -0.20 -0.04 1.67 1.32 2jpaA1 ARG 114 HG3 -0.10 -0.02 0.00 -0.04 1.67 1.52 2jpaA1 ARG 114 HD2 -0.07 0.01 -0.04 -0.04 3.22 3.08 2jpaA1 ARG 114 HD3 -0.07 -0.02 -0.01 -0.04 3.22 3.08 2jpaA1 HIS 115 H -0.31 0.57 -0.12 -0.55 8.41 8.01 2jpaA1 HIS 115 HA -0.28 0.02 0.32 -0.75 4.63 3.93 2jpaA1 HIS 115 HB2 -0.74 -0.02 0.06 -0.04 3.26 2.52 2jpaA1 HIS 115 HB3 -0.75 0.08 0.19 -0.04 3.20 2.67 2jpaA1 HIS 115 HD2 -0.20 0.06 -0.07 -0.04 6.97 6.72 2jpaA1 HIS 115 HE1 -0.10 0.00 -0.05 -0.04 7.75 7.57 2jpaA1 HIS 116 H -0.13 0.71 -0.17 -0.55 8.41 8.28 2jpaA1 HIS 116 HA -0.32 -0.04 0.39 -0.75 4.63 3.90 2jpaA1 HIS 116 HB2 0.08 0.18 0.16 -0.04 3.26 3.65 2jpaA1 HIS 116 HB3 0.30 -0.05 0.04 -0.04 3.20 3.45 2jpaA1 HIS 116 HD2 0.37 -0.03 0.00 -0.04 6.97 7.27 2jpaA1 HIS 116 HE1 0.24 0.03 -0.04 -0.04 7.75 7.93 2jpaA1 ASN 117 H -0.07 0.41 -0.37 -0.55 8.53 7.95 2jpaA1 ASN 117 HA 0.00 0.00 0.41 -0.75 4.76 4.43 2jpaA1 ASN 117 HB2 -0.06 0.14 0.20 -0.04 2.88 3.11 2jpaA1 ASN 117 HB3 -0.04 -0.06 0.09 -0.04 2.79 2.73 2jpaA1 ASN 117 HD21 0.02 0.65 0.10 -0.04 7.03 7.77 2jpaA1 ASN 117 HD22 0.04 -0.11 -0.03 -0.04 7.74 7.60 2jpaA1 MET 118 H -0.31 0.39 -0.48 -0.55 8.47 7.51 2jpaA1 MET 118 HA -0.17 0.04 0.55 -0.75 4.52 4.18 2jpaA1 MET 118 HB2 -0.26 -0.02 0.11 -0.04 2.15 1.94 2jpaA1 MET 118 HB3 -0.48 0.07 0.06 -0.04 2.03 1.64 2jpaA1 MET 118 HG2 -0.15 -0.06 0.02 -0.04 2.63 2.41 2jpaA1 MET 118 HG3 -0.17 -0.01 0.09 -0.04 2.56 2.43 2jpaA1 MET 118 HE3 -0.09 -0.00 -0.05 -0.04 2.10 1.92 2jpaA1 HIS 119 H -0.42 0.37 -0.43 -0.55 8.41 7.38 2jpaA1 HIS 119 HA -0.47 0.10 0.46 -0.75 4.63 3.97 2jpaA1 HIS 119 HB2 -1.66 0.22 0.17 -0.04 3.26 1.94 2jpaA1 HIS 119 HB3 -2.18 -0.07 0.08 -0.04 3.20 1.00 2jpaA1 HIS 119 HD2 -1.34 -0.05 0.03 -0.04 6.97 5.57 2jpaA1 HIS 119 HE1 -0.05 0.03 -0.01 -0.04 7.75 7.67