============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. PHE 13 1.000 7.134 -3.800 -6.439 -99.200 -91.000 PHE 22 1.000 1.920 -7.864 -0.094 -99.200 -91.000 TRP 24 1.040 9.438 -11.068 -1.843 -99.200 -91.000 TRP6 24 1.020 11.478 -12.161 -2.299 -99.200 -91.000 PHE 29 1.000 -1.713 -10.414 -10.232 -99.200 -91.000 HIS 31 0.900 -2.987 -8.580 0.319 -99.200 -91.000 HIS 35 0.900 -8.132 -6.232 -1.502 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2en3A19 GLY 1 HA2 -0.00 -0.01 0.13 -0.51 4.01 3.62 2en3A19 GLY 1 HA3 -0.00 -0.12 0.21 -0.51 4.01 3.59 2en3A19 SER 2 H -0.00 0.09 0.06 -0.55 8.46 8.06 2en3A19 SER 2 HA -0.00 -0.06 0.26 -0.75 4.49 3.94 2en3A19 SER 2 HB2 -0.00 -0.04 0.12 -0.04 3.95 3.98 2en3A19 SER 2 HB3 -0.00 -0.03 -0.02 -0.04 3.93 3.84 2en3A19 SER 3 H -0.01 -0.04 -0.46 -0.55 8.46 7.40 2en3A19 SER 3 HA -0.01 0.15 0.33 -0.75 4.49 4.20 2en3A19 SER 3 HB2 -0.01 -0.10 0.07 -0.04 3.95 3.87 2en3A19 SER 3 HB3 -0.01 0.04 -0.05 -0.04 3.93 3.86 2en3A19 GLY 4 H -0.01 0.05 -0.17 -0.55 8.43 7.76 2en3A19 GLY 4 HA2 -0.01 0.00 0.24 -0.51 4.01 3.74 2en3A19 GLY 4 HA3 -0.01 0.18 0.43 -0.51 4.01 4.10 2en3A19 SER 5 H -0.01 0.14 0.08 -0.55 8.46 8.13 2en3A19 SER 5 HA -0.01 0.13 0.52 -0.75 4.49 4.38 2en3A19 SER 5 HB2 -0.01 -0.03 0.12 -0.04 3.95 3.99 2en3A19 SER 5 HB3 -0.01 0.03 0.02 -0.04 3.93 3.94 2en3A19 SER 6 H -0.01 0.05 -0.03 -0.55 8.46 7.92 2en3A19 SER 6 HA -0.01 0.09 0.52 -0.75 4.49 4.34 2en3A19 SER 6 HB2 -0.01 -0.02 0.10 -0.04 3.95 3.99 2en3A19 SER 6 HB3 -0.01 0.02 0.19 -0.04 3.93 4.09 2en3A19 GLY 7 H -0.01 0.36 0.08 -0.55 8.43 8.31 2en3A19 GLY 7 HA2 -0.02 0.09 0.71 -0.51 4.01 4.28 2en3A19 GLY 7 HA3 -0.02 0.10 0.18 -0.51 4.01 3.76 2en3A19 THR 8 H -0.02 0.13 0.06 -0.55 8.28 7.91 2en3A19 THR 8 HA -0.02 0.21 0.81 -0.75 4.39 4.64 2en3A19 THR 8 HB -0.01 -0.01 0.02 -0.04 4.32 4.28 2en3A19 THR 8 HG23 -0.02 -0.02 -0.01 -0.04 1.22 1.13 2en3A19 GLY 9 H -0.03 0.05 0.03 -0.55 8.43 7.95 2en3A19 GLY 9 HA2 -0.03 0.17 0.86 -0.51 4.01 4.50 2en3A19 GLY 9 HA3 -0.04 0.02 0.25 -0.51 4.01 3.73 2en3A19 GLU 10 H -0.04 0.12 0.10 -0.55 8.60 8.24 2en3A19 GLU 10 HA -0.03 0.11 0.55 -0.75 4.29 4.17 2en3A19 GLU 10 HB2 -0.03 0.05 -0.01 -0.04 2.09 2.07 2en3A19 GLU 10 HB3 -0.03 0.00 0.03 -0.04 1.99 1.95 2en3A19 GLU 10 HG2 -0.04 0.02 -0.28 -0.04 2.34 1.99 2en3A19 GLU 10 HG3 -0.04 0.03 -0.09 -0.04 2.34 2.20 2en3A19 LYS 11 H -0.02 0.16 0.10 -0.55 8.42 8.10 2en3A19 LYS 11 HA -0.00 0.17 0.80 -0.75 4.32 4.54 2en3A19 LYS 11 HB2 -0.00 0.02 0.13 -0.04 1.87 1.98 2en3A19 LYS 11 HB3 0.04 0.05 -0.04 -0.04 1.79 1.80 2en3A19 LYS 11 HG2 -0.03 0.02 -0.10 -0.04 1.46 1.31 2en3A19 LYS 11 HG3 -0.04 -0.01 -0.06 -0.04 1.46 1.32 2en3A19 LYS 11 HD2 -0.01 0.08 -0.24 -0.04 1.69 1.48 2en3A19 LYS 11 HD3 -0.04 0.02 -0.19 -0.04 1.68 1.44 2en3A19 LYS 11 HE2 -0.03 -0.06 -0.61 -0.04 2.99 2.25 2en3A19 LYS 11 HE3 0.00 -0.27 -0.22 -0.04 2.99 2.47 2en3A19 PRO 12 HA -0.13 0.04 0.42 -0.51 4.44 4.26 2en3A19 PRO 12 HB2 -0.57 -0.01 0.00 -0.04 2.28 1.67 2en3A19 PRO 12 HB3 -0.17 -0.02 0.09 -0.04 2.02 1.88 2en3A19 PRO 12 HG2 0.18 0.08 0.23 -0.04 2.03 2.48 2en3A19 PRO 12 HG3 -0.00 0.01 0.16 -0.04 2.03 2.15 2en3A19 PRO 12 HD2 0.06 0.10 0.33 -0.04 3.68 4.13 2en3A19 PRO 12 HD3 -0.03 0.24 0.21 -0.04 3.65 4.03 2en3A19 PHE 13 H 0.18 0.27 0.10 -0.55 8.34 8.33 2en3A19 PHE 13 HA 0.06 0.12 0.75 -0.75 4.62 4.79 2en3A19 PHE 13 HB2 0.15 0.24 0.14 -0.04 3.15 3.64 2en3A19 PHE 13 HB3 0.11 -0.07 0.10 -0.04 3.06 3.16 2en3A19 PHE 13 HD2 0.06 0.14 -0.01 -0.04 7.28 7.43 2en3A19 PHE 13 HE2 0.04 -0.01 -0.05 -0.04 7.38 7.31 2en3A19 PHE 13 HZ 0.04 -0.03 -0.02 -0.04 7.32 7.26 2en3A19 GLN 14 H 0.23 0.20 0.21 -0.55 8.47 8.57 2en3A19 GLN 14 HA 0.20 0.16 0.72 -0.75 4.36 4.68 2en3A19 GLN 14 HB2 0.07 0.12 -0.28 -0.04 2.15 2.02 2en3A19 GLN 14 HB3 0.07 -0.04 -0.13 -0.04 2.02 1.88 2en3A19 GLN 14 HG2 0.06 -0.04 -0.30 -0.04 2.40 2.07 2en3A19 GLN 14 HG3 0.06 0.14 -0.23 -0.04 2.39 2.32 2en3A19 GLN 14 HE21 0.02 0.33 0.12 -0.04 6.97 7.39 2en3A19 GLN 14 HE22 0.01 -0.04 0.00 -0.04 7.69 7.62 2en3A19 CYS 15 H 0.14 0.52 -0.13 -0.55 8.50 8.48 2en3A19 CYS 15 HA 0.12 0.12 0.79 -0.75 4.58 4.85 2en3A19 CYS 15 HB2 0.23 0.32 0.16 -0.04 2.97 3.64 2en3A19 CYS 15 HB3 0.13 -0.53 0.31 -0.04 2.97 2.84 2en3A19 LYS 16 H 0.05 0.26 0.17 -0.55 8.42 8.34 2en3A19 LYS 16 HA 0.02 0.16 0.38 -0.75 4.32 4.13 2en3A19 LYS 16 HB2 0.00 -0.01 0.05 -0.04 1.87 1.87 2en3A19 LYS 16 HB3 0.01 0.05 0.13 -0.04 1.79 1.94 2en3A19 LYS 16 HG2 0.05 0.02 0.06 -0.04 1.46 1.55 2en3A19 LYS 16 HG3 0.04 0.01 0.03 -0.04 1.46 1.50 2en3A19 LYS 16 HD2 0.03 0.02 -0.10 -0.04 1.69 1.60 2en3A19 LYS 16 HD3 0.04 0.02 -0.08 -0.04 1.68 1.62 2en3A19 LYS 16 HE2 0.02 -0.00 0.01 -0.04 2.99 2.98 2en3A19 LYS 16 HE3 0.02 0.02 -0.02 -0.04 2.99 2.97 2en3A19 GLU 17 H -0.05 -0.18 -0.66 -0.55 8.60 7.15 2en3A19 GLU 17 HA -0.18 0.24 0.73 -0.75 4.29 4.33 2en3A19 GLU 17 HB2 -0.85 -0.11 0.06 -0.04 2.09 1.15 2en3A19 GLU 17 HB3 -1.35 0.11 0.01 -0.04 1.99 0.73 2en3A19 GLU 17 HG2 -0.19 -0.17 -0.00 -0.04 2.34 1.93 2en3A19 GLU 17 HG3 -0.51 0.09 0.03 -0.04 2.34 1.91 2en3A19 CYS 18 H 0.04 -0.18 0.06 -0.55 8.50 7.87 2en3A19 CYS 18 HA 0.08 0.29 0.91 -0.75 4.58 5.11 2en3A19 CYS 18 HB2 0.15 0.06 0.07 -0.04 2.97 3.21 2en3A19 CYS 18 HB3 0.31 0.07 -0.05 -0.04 2.97 3.27 2en3A19 GLY 19 H 0.07 -0.13 0.19 -0.55 8.43 8.02 2en3A19 GLY 19 HA2 0.04 0.16 0.34 -0.51 4.01 4.05 2en3A19 GLY 19 HA3 0.03 0.23 0.85 -0.51 4.01 4.62 2en3A19 MET 20 H 0.08 -0.09 0.03 -0.55 8.47 7.95 2en3A19 MET 20 HA -0.10 0.10 0.40 -0.75 4.52 4.17 2en3A19 MET 20 HB2 -0.09 -0.14 0.13 -0.04 2.15 2.01 2en3A19 MET 20 HB3 -0.37 0.09 -0.07 -0.04 2.03 1.64 2en3A19 MET 20 HG2 0.02 0.02 -0.00 -0.04 2.63 2.62 2en3A19 MET 20 HG3 -0.07 0.01 0.01 -0.04 2.56 2.47 2en3A19 MET 20 HE3 -0.27 -0.00 -0.02 -0.04 2.10 1.77 2en3A19 ASN 21 H -0.22 0.13 0.25 -0.55 8.53 8.14 2en3A19 ASN 21 HA 0.08 0.17 0.87 -0.75 4.76 5.13 2en3A19 ASN 21 HB2 -0.02 0.00 0.05 -0.04 2.88 2.86 2en3A19 ASN 21 HB3 -0.02 0.09 0.12 -0.04 2.79 2.94 2en3A19 ASN 21 HD21 -0.04 0.03 0.03 -0.04 7.03 7.01 2en3A19 ASN 21 HD22 -0.07 0.00 0.03 -0.04 7.74 7.67 2en3A19 PHE 22 H 0.25 0.59 0.08 -0.55 8.34 8.71 2en3A19 PHE 22 HA 0.10 0.09 0.73 -0.75 4.62 4.78 2en3A19 PHE 22 HB2 0.12 0.05 -0.12 -0.04 3.15 3.16 2en3A19 PHE 22 HB3 0.17 -0.16 -0.13 -0.04 3.06 2.90 2en3A19 PHE 22 HD2 0.07 -0.02 -0.35 -0.04 7.28 6.94 2en3A19 PHE 22 HE2 -0.13 -0.01 -0.18 -0.04 7.38 7.02 2en3A19 PHE 22 HZ -0.68 -0.00 -0.09 -0.04 7.32 6.51 2en3A19 SER 23 H 0.17 0.12 0.11 -0.55 8.46 8.31 2en3A19 SER 23 HA 0.02 0.14 0.52 -0.75 4.49 4.41 2en3A19 SER 23 HB2 -0.13 0.02 0.13 -0.04 3.95 3.93 2en3A19 SER 23 HB3 -0.72 -0.07 0.08 -0.04 3.93 3.18 2en3A19 TRP 24 H 0.27 -0.03 -0.04 -0.55 7.97 7.62 2en3A19 TRP 24 HA 0.06 0.19 0.51 -0.75 4.62 4.63 2en3A19 TRP 24 HB2 -0.02 -0.16 -0.03 -0.04 3.23 2.98 2en3A19 TRP 24 HB3 -0.02 -0.03 0.16 -0.04 3.23 3.30 2en3A19 TRP 24 HD1 0.12 -0.05 0.05 -0.04 7.22 7.29 2en3A19 TRP 24 HE1 0.06 0.06 0.02 -0.04 10.20 10.30 2en3A19 TRP 24 HE3 0.02 -0.03 0.04 -0.04 7.59 7.57 2en3A19 TRP 24 HZ2 0.03 0.03 0.00 -0.04 7.44 7.47 2en3A19 TRP 24 HZ3 0.02 0.03 0.01 -0.04 7.13 7.15 2en3A19 TRP 24 HH2 0.02 0.04 0.00 -0.04 7.19 7.21 2en3A19 SER 25 H 0.06 0.06 0.15 -0.55 8.46 8.19 2en3A19 SER 25 HA -1.82 0.29 0.78 -0.75 4.49 2.99 2en3A19 SER 25 HB2 -0.19 -0.10 0.17 -0.04 3.95 3.79 2en3A19 SER 25 HB3 -0.56 0.08 0.04 -0.04 3.93 3.46 2en3A19 CYS 26 H -0.10 0.10 0.15 -0.55 8.50 8.10 2en3A19 CYS 26 HA -0.11 0.14 0.43 -0.75 4.58 4.28 2en3A19 CYS 26 HB2 -0.07 0.07 0.02 -0.04 2.97 2.95 2en3A19 CYS 26 HB3 -0.09 0.07 0.12 -0.04 2.97 3.03 2en3A19 SER 27 H -0.04 0.03 -0.19 -0.55 8.46 7.71 2en3A19 SER 27 HA -0.09 0.08 0.25 -0.75 4.49 3.98 2en3A19 SER 27 HB2 0.23 -0.04 -0.17 -0.04 3.95 3.93 2en3A19 SER 27 HB3 0.17 0.10 -0.10 -0.04 3.93 4.07 2en3A19 LEU 28 H -0.21 0.18 -0.71 -0.55 8.37 7.08 2en3A19 LEU 28 HA -1.63 0.04 0.24 -0.75 4.35 2.24 2en3A19 LEU 28 HB2 -0.22 0.03 -0.08 -0.04 1.64 1.33 2en3A19 LEU 28 HB3 -0.19 0.25 0.06 -0.04 1.64 1.72 2en3A19 LEU 28 HG -0.05 -0.03 -0.32 -0.04 1.64 1.20 2en3A19 LEU 28 HD13 -0.10 -0.04 -0.14 -0.04 0.93 0.61 2en3A19 LEU 28 HD23 0.12 0.07 -0.06 -0.04 0.89 0.99 2en3A19 PHE 29 H -0.01 0.34 -0.07 -0.55 8.34 8.05 2en3A19 PHE 29 HA -0.08 -0.02 0.39 -0.75 4.62 4.16 2en3A19 PHE 29 HB2 -0.10 -0.00 0.19 -0.04 3.15 3.20 2en3A19 PHE 29 HB3 -0.09 0.02 0.07 -0.04 3.06 3.02 2en3A19 PHE 29 HD2 -0.04 -0.00 -0.04 -0.04 7.28 7.16 2en3A19 PHE 29 HE2 -0.02 0.02 -0.02 -0.04 7.38 7.32 2en3A19 PHE 29 HZ -0.01 0.03 -0.02 -0.04 7.32 7.27 2en3A19 LYS 30 H -0.00 0.36 -0.31 -0.55 8.42 7.92 2en3A19 LYS 30 HA -0.05 0.00 0.34 -0.75 4.32 3.85 2en3A19 LYS 30 HB2 -0.02 -0.08 0.06 -0.04 1.87 1.79 2en3A19 LYS 30 HB3 -0.03 0.11 0.01 -0.04 1.79 1.84 2en3A19 LYS 30 HG2 -0.02 0.02 0.03 -0.04 1.46 1.45 2en3A19 LYS 30 HG3 -0.02 -0.03 0.04 -0.04 1.46 1.42 2en3A19 LYS 30 HD2 -0.02 0.01 -0.02 -0.04 1.69 1.62 2en3A19 LYS 30 HD3 -0.02 0.01 -0.01 -0.04 1.68 1.61 2en3A19 LYS 30 HE2 -0.03 -0.00 -0.02 -0.04 2.99 2.90 2en3A19 LYS 30 HE3 -0.06 -0.05 -0.03 -0.04 2.99 2.80 2en3A19 HIS 31 H -0.12 0.47 -0.42 -0.55 8.41 7.79 2en3A19 HIS 31 HA -0.03 0.11 0.71 -0.75 4.63 4.66 2en3A19 HIS 31 HB2 0.08 -0.03 0.02 -0.04 3.26 3.31 2en3A19 HIS 31 HB3 -0.40 0.12 0.15 -0.04 3.20 3.04 2en3A19 HIS 31 HD2 0.26 0.02 -0.00 -0.04 6.97 7.19 2en3A19 HIS 31 HE1 0.32 -0.07 -0.04 -0.04 7.75 7.92 2en3A19 LEU 32 H -0.05 0.66 0.14 -0.55 8.37 8.57 2en3A19 LEU 32 HA 0.22 -0.04 0.37 -0.75 4.35 4.14 2en3A19 LEU 32 HB2 -0.22 0.10 0.20 -0.04 1.64 1.68 2en3A19 LEU 32 HB3 -0.13 -0.00 -0.02 -0.04 1.64 1.45 2en3A19 LEU 32 HG 0.03 0.01 -0.04 -0.04 1.64 1.60 2en3A19 LEU 32 HD13 0.09 -0.00 -0.04 -0.04 0.93 0.94 2en3A19 LEU 32 HD23 0.03 -0.03 0.05 -0.04 0.89 0.89 2en3A19 ARG 33 H -0.26 0.50 -0.33 -0.55 8.46 7.83 2en3A19 ARG 33 HA -0.19 -0.01 0.37 -0.75 4.34 3.75 2en3A19 ARG 33 HB2 -0.14 -0.04 0.00 -0.04 1.90 1.68 2en3A19 ARG 33 HB3 -0.28 0.02 0.06 -0.04 1.80 1.56 2en3A19 ARG 33 HG2 -0.13 -0.01 0.06 -0.04 1.67 1.54 2en3A19 ARG 33 HG3 -0.16 -0.03 -0.17 -0.04 1.67 1.27 2en3A19 ARG 33 HD2 -0.13 0.01 -0.51 -0.04 3.22 2.55 2en3A19 ARG 33 HD3 -0.10 -0.07 -0.08 -0.04 3.22 2.93 2en3A19 SER 34 H -0.21 0.46 -0.41 -0.55 8.46 7.76 2en3A19 SER 34 HA -0.20 -0.02 0.31 -0.75 4.49 3.83 2en3A19 SER 34 HB2 -0.37 -0.05 0.11 -0.04 3.95 3.60 2en3A19 SER 34 HB3 -0.40 0.01 0.19 -0.04 3.93 3.68 2en3A19 HIS 35 H -0.04 0.48 -0.69 -0.55 8.41 7.62 2en3A19 HIS 35 HA -0.05 0.17 0.80 -0.75 4.63 4.80 2en3A19 HIS 35 HB2 -0.04 0.04 0.08 -0.04 3.26 3.30 2en3A19 HIS 35 HB3 -0.02 -0.02 0.05 -0.04 3.20 3.17 2en3A19 HIS 35 HD2 -0.02 0.10 0.07 -0.04 6.97 7.07 2en3A19 HIS 35 HE1 0.06 0.03 -0.17 -0.04 7.75 7.62 2en3A19 GLU 36 H -0.02 0.13 0.12 -0.55 8.60 8.28 2en3A19 GLU 36 HA -0.00 0.02 0.45 -0.75 4.29 4.00 2en3A19 GLU 36 HB2 -0.04 -0.06 0.08 -0.04 2.09 2.03 2en3A19 GLU 36 HB3 -0.08 -0.08 0.12 -0.04 1.99 1.91 2en3A19 GLU 36 HG2 -0.10 0.12 0.15 -0.04 2.34 2.48 2en3A19 GLU 36 HG3 -0.05 0.01 -0.42 -0.04 2.34 1.83 2en3A19 ARG 37 H -0.06 0.45 -0.21 -0.55 8.46 8.08 2en3A19 ARG 37 HA -0.04 -0.06 0.35 -0.75 4.34 3.84 2en3A19 ARG 37 HB2 -0.07 -0.03 -0.01 -0.04 1.90 1.75 2en3A19 ARG 37 HB3 -0.06 0.16 -0.11 -0.04 1.80 1.74 2en3A19 ARG 37 HG2 -0.05 -0.01 -0.01 -0.04 1.67 1.56 2en3A19 ARG 37 HG3 -0.04 -0.10 0.08 -0.04 1.67 1.57 2en3A19 ARG 37 HD2 -0.04 0.00 0.03 -0.04 3.22 3.18 2en3A19 ARG 37 HD3 -0.05 -0.01 -0.02 -0.04 3.22 3.10 2en3A19 THR 38 H -0.03 -0.02 0.10 -0.55 8.28 7.79 2en3A19 THR 38 HA -0.01 -0.04 0.36 -0.75 4.39 3.95 2en3A19 THR 38 HB -0.02 -0.03 0.04 -0.04 4.32 4.27 2en3A19 THR 38 HG23 -0.01 0.04 -0.07 -0.04 1.22 1.14 2en3A19 ASP 39 H -0.01 -0.02 0.17 -0.55 8.40 8.00 2en3A19 ASP 39 HA -0.01 0.21 0.58 -0.75 4.63 4.65 2en3A19 ASP 39 HB2 0.00 -0.11 0.13 -0.04 2.71 2.69 2en3A19 ASP 39 HB3 0.01 0.06 0.09 -0.04 2.70 2.81 2en3A19 PRO 40 HA -0.01 0.04 0.43 -0.51 4.44 4.39 2en3A19 PRO 40 HB2 -0.01 -0.08 -0.00 -0.04 2.28 2.15 2en3A19 PRO 40 HB3 -0.01 0.05 0.11 -0.04 2.02 2.12 2en3A19 PRO 40 HG2 0.00 0.00 0.08 -0.04 2.03 2.07 2en3A19 PRO 40 HG3 -0.01 0.05 0.09 -0.04 2.03 2.12 2en3A19 PRO 40 HD2 0.00 0.07 0.26 -0.04 3.68 3.98 2en3A19 PRO 40 HD3 -0.02 0.26 0.25 -0.04 3.65 4.10 2en3A19 SER 41 H -0.01 0.12 0.09 -0.55 8.46 8.12 2en3A19 SER 41 HA -0.00 0.23 0.77 -0.75 4.49 4.74 2en3A19 SER 41 HB2 -0.00 0.03 0.07 -0.04 3.95 4.01 2en3A19 SER 41 HB3 -0.00 -0.03 0.18 -0.04 3.93 4.03 2en3A19 GLY 42 H 0.00 0.19 -0.54 -0.55 8.43 7.54 2en3A19 GLY 42 HA2 0.00 0.19 0.89 -0.51 4.01 4.59 2en3A19 GLY 42 HA3 0.00 0.01 0.24 -0.51 4.01 3.76 2en3A19 PRO 43 HA 0.01 0.04 0.43 -0.51 4.44 4.41 2en3A19 PRO 43 HB2 0.01 0.07 -0.11 -0.04 2.28 2.20 2en3A19 PRO 43 HB3 0.00 0.02 0.07 -0.04 2.02 2.07 2en3A19 PRO 43 HG2 0.00 0.03 0.06 -0.04 2.03 2.09 2en3A19 PRO 43 HG3 0.00 0.03 0.06 -0.04 2.03 2.09 2en3A19 PRO 43 HD2 0.00 0.08 0.20 -0.04 3.68 3.92 2en3A19 PRO 43 HD3 0.00 0.14 0.18 -0.04 3.65 3.93 2en3A19 SER 44 H 0.01 0.10 0.14 -0.55 8.46 8.17 2en3A19 SER 44 HA 0.01 0.08 0.43 -0.75 4.49 4.26 2en3A19 SER 44 HB2 0.01 -0.04 0.21 -0.04 3.95 4.09 2en3A19 SER 44 HB3 0.01 0.00 0.02 -0.04 3.93 3.93 2en3A19 SER 45 H 0.02 0.27 0.20 -0.55 8.46 8.40 2en3A19 SER 45 HA 0.01 0.12 0.87 -0.75 4.49 4.73 2en3A19 SER 45 HB2 0.01 -0.02 -0.01 -0.04 3.95 3.89 2en3A19 SER 45 HB3 0.01 0.01 -0.17 -0.04 3.93 3.74 2en3A19 GLY 46 H 0.02 0.23 -0.00 -0.55 8.43 8.12 2en3A19 GLY 46 HA2 0.02 0.05 0.16 -0.51 4.01 3.73 2en3A19 GLY 46 HA3 0.03 0.26 0.71 -0.51 4.01 4.49