============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. TYR 13 0.840 -7.831 1.434 -1.553 -99.200 -91.000 TYR 22 0.840 -1.863 -1.345 5.149 -99.200 -91.000 PHE 26 1.000 -8.311 7.275 8.777 -99.200 -91.000 HIS 31 0.900 2.231 0.842 5.277 -99.200 -91.000 HIS 35 0.900 6.834 2.362 3.406 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yspA19 GLY 1 HA2 -0.00 -0.12 0.22 -0.51 4.01 3.60 2yspA19 GLY 1 HA3 -0.00 -0.00 0.13 -0.51 4.01 3.62 2yspA19 SER 2 H -0.01 0.02 0.13 -0.55 8.46 8.05 2yspA19 SER 2 HA -0.00 0.28 0.82 -0.75 4.49 4.83 2yspA19 SER 2 HB2 -0.00 0.05 0.07 -0.04 3.95 4.02 2yspA19 SER 2 HB3 -0.00 0.05 0.03 -0.04 3.93 3.97 2yspA19 SER 3 H -0.01 -0.02 0.04 -0.55 8.46 7.93 2yspA19 SER 3 HA -0.01 0.00 0.28 -0.75 4.49 4.01 2yspA19 SER 3 HB2 -0.00 0.21 0.19 -0.04 3.95 4.31 2yspA19 SER 3 HB3 -0.01 -0.03 0.16 -0.04 3.93 4.01 2yspA19 GLY 4 H -0.01 -0.03 -0.30 -0.55 8.43 7.54 2yspA19 GLY 4 HA2 -0.01 0.26 0.75 -0.51 4.01 4.50 2yspA19 GLY 4 HA3 -0.01 0.01 0.27 -0.51 4.01 3.77 2yspA19 SER 5 H -0.01 0.29 -0.28 -0.55 8.46 7.91 2yspA19 SER 5 HA -0.02 0.09 0.63 -0.75 4.49 4.43 2yspA19 SER 5 HB2 -0.02 0.03 0.05 -0.04 3.95 3.98 2yspA19 SER 5 HB3 -0.02 0.04 -0.06 -0.04 3.93 3.85 2yspA19 SER 6 H -0.01 0.23 0.19 -0.55 8.46 8.32 2yspA19 SER 6 HA -0.01 0.11 0.77 -0.75 4.49 4.61 2yspA19 SER 6 HB2 -0.01 0.00 0.02 -0.04 3.95 3.92 2yspA19 SER 6 HB3 -0.01 -0.04 0.00 -0.04 3.93 3.85 2yspA19 GLY 7 H -0.01 0.09 0.05 -0.55 8.43 8.01 2yspA19 GLY 7 HA2 -0.01 -0.04 0.37 -0.51 4.01 3.82 2yspA19 GLY 7 HA3 -0.01 0.25 0.73 -0.51 4.01 4.47 2yspA19 THR 8 H -0.01 0.11 0.09 -0.55 8.28 7.92 2yspA19 THR 8 HA -0.01 -0.05 0.35 -0.75 4.39 3.93 2yspA19 THR 8 HB -0.01 0.04 0.11 -0.04 4.32 4.42 2yspA19 THR 8 HG23 -0.01 0.01 -0.15 -0.04 1.22 1.03 2yspA19 GLY 9 H -0.01 0.04 0.19 -0.55 8.43 8.10 2yspA19 GLY 9 HA2 -0.02 0.18 0.56 -0.51 4.01 4.23 2yspA19 GLY 9 HA3 -0.02 -0.04 0.33 -0.51 4.01 3.78 2yspA19 GLU 10 H -0.01 0.06 0.08 -0.55 8.60 8.18 2yspA19 GLU 10 HA -0.02 0.03 0.26 -0.75 4.29 3.81 2yspA19 GLU 10 HB2 -0.02 0.16 -0.38 -0.04 2.09 1.82 2yspA19 GLU 10 HB3 -0.02 0.02 0.13 -0.04 1.99 2.08 2yspA19 GLU 10 HG2 -0.01 -0.09 -0.16 -0.04 2.34 2.03 2yspA19 GLU 10 HG3 -0.01 0.03 -0.06 -0.04 2.34 2.25 2yspA19 LYS 11 H -0.01 -0.06 -0.32 -0.55 8.42 7.47 2yspA19 LYS 11 HA -0.02 0.14 0.31 -0.75 4.32 4.00 2yspA19 LYS 11 HB2 0.03 0.01 0.02 -0.04 1.87 1.89 2yspA19 LYS 11 HB3 -0.01 -0.02 -0.01 -0.04 1.79 1.71 2yspA19 LYS 11 HG2 -0.00 -0.07 -0.01 -0.04 1.46 1.34 2yspA19 LYS 11 HG3 0.02 0.01 -0.25 -0.04 1.46 1.20 2yspA19 LYS 11 HD2 0.02 0.01 -0.13 -0.04 1.69 1.56 2yspA19 LYS 11 HD3 0.01 -0.10 0.04 -0.04 1.68 1.58 2yspA19 LYS 11 HE2 -0.02 0.03 -0.05 -0.04 2.99 2.91 2yspA19 LYS 11 HE3 -0.02 -0.02 -0.02 -0.04 2.99 2.88 2yspA19 PRO 12 HA -0.19 0.10 0.42 -0.51 4.44 4.26 2yspA19 PRO 12 HB2 -0.75 -0.04 0.02 -0.04 2.28 1.47 2yspA19 PRO 12 HB3 -0.23 0.05 0.14 -0.04 2.02 1.94 2yspA19 PRO 12 HG2 -0.13 0.01 0.12 -0.04 2.03 1.98 2yspA19 PRO 12 HG3 -0.09 0.03 0.09 -0.04 2.03 2.02 2yspA19 PRO 12 HD2 -0.01 0.07 0.23 -0.04 3.68 3.94 2yspA19 PRO 12 HD3 -0.05 0.28 0.25 -0.04 3.65 4.09 2yspA19 TYR 13 H 0.02 0.18 -0.25 -0.55 8.29 7.68 2yspA19 TYR 13 HA 0.05 0.17 0.82 -0.75 4.56 4.84 2yspA19 TYR 13 HB2 0.10 0.03 0.05 -0.04 3.06 3.20 2yspA19 TYR 13 HB3 0.08 -0.00 -0.07 -0.04 2.98 2.95 2yspA19 TYR 13 HD2 0.05 -0.03 -0.11 -0.04 7.15 7.03 2yspA19 TYR 13 HE2 0.04 -0.07 -0.02 -0.04 6.85 6.75 2yspA19 LYS 14 H 0.18 0.23 0.06 -0.55 8.42 8.34 2yspA19 LYS 14 HA 0.14 0.22 0.94 -0.75 4.32 4.86 2yspA19 LYS 14 HB2 0.06 0.03 -0.17 -0.04 1.87 1.75 2yspA19 LYS 14 HB3 0.07 -0.01 0.00 -0.04 1.79 1.81 2yspA19 LYS 14 HG2 0.06 0.02 -0.39 -0.04 1.46 1.11 2yspA19 LYS 14 HG3 0.04 -0.00 -0.20 -0.04 1.46 1.26 2yspA19 LYS 14 HD2 0.03 -0.02 -0.14 -0.04 1.69 1.53 2yspA19 LYS 14 HD3 0.03 0.06 -0.15 -0.04 1.68 1.58 2yspA19 LYS 14 HE2 0.01 0.01 -0.07 -0.04 2.99 2.90 2yspA19 LYS 14 HE3 0.02 -0.03 -0.10 -0.04 2.99 2.83 2yspA19 CYS 15 H 0.19 0.72 0.17 -0.55 8.50 9.03 2yspA19 CYS 15 HA 0.14 0.08 0.58 -0.75 4.58 4.62 2yspA19 CYS 15 HB2 0.41 0.14 0.12 -0.04 2.97 3.60 2yspA19 CYS 15 HB3 0.30 -0.38 0.33 -0.04 2.97 3.18 2yspA19 GLU 16 H 0.06 0.26 0.25 -0.55 8.60 8.62 2yspA19 GLU 16 HA 0.02 0.12 0.29 -0.75 4.29 3.97 2yspA19 GLU 16 HB2 0.03 0.05 0.12 -0.04 2.09 2.24 2yspA19 GLU 16 HB3 0.00 -0.02 0.05 -0.04 1.99 1.98 2yspA19 GLU 16 HG2 0.01 -0.00 -0.01 -0.04 2.34 2.29 2yspA19 GLU 16 HG3 -0.01 0.04 -0.10 -0.04 2.34 2.24 2yspA19 LYS 17 H -0.02 -0.00 -0.14 -0.55 8.42 7.70 2yspA19 LYS 17 HA -0.13 0.08 0.33 -0.75 4.32 3.84 2yspA19 LYS 17 HB2 -0.26 -0.14 0.09 -0.04 1.87 1.52 2yspA19 LYS 17 HB3 -0.80 0.07 0.00 -0.04 1.79 1.02 2yspA19 LYS 17 HG2 -0.06 -0.06 0.10 -0.04 1.46 1.40 2yspA19 LYS 17 HG3 -0.02 0.03 0.10 -0.04 1.46 1.53 2yspA19 LYS 17 HD2 -0.12 0.05 0.06 -0.04 1.69 1.63 2yspA19 LYS 17 HD3 -0.05 0.02 0.04 -0.04 1.68 1.65 2yspA19 LYS 17 HE2 0.02 -0.01 0.06 -0.04 2.99 3.02 2yspA19 LYS 17 HE3 -0.24 -0.02 0.04 -0.04 2.99 2.72 2yspA19 CYS 18 H -0.06 -0.12 -0.23 -0.55 8.50 7.55 2yspA19 CYS 18 HA -0.05 0.26 0.92 -0.75 4.58 4.95 2yspA19 CYS 18 HB2 0.10 0.05 -0.04 -0.04 2.97 3.04 2yspA19 CYS 18 HB3 0.04 0.02 -0.03 -0.04 2.97 2.96 2yspA19 GLY 19 H 0.11 -0.18 0.16 -0.55 8.43 7.98 2yspA19 GLY 19 HA2 0.05 0.10 0.25 -0.51 4.01 3.90 2yspA19 GLY 19 HA3 0.03 0.21 0.94 -0.51 4.01 4.68 2yspA19 LYS 20 H 0.16 -0.06 0.25 -0.55 8.42 8.21 2yspA19 LYS 20 HA -0.05 0.20 0.86 -0.75 4.32 4.57 2yspA19 LYS 20 HB2 0.02 0.03 0.02 -0.04 1.87 1.91 2yspA19 LYS 20 HB3 0.09 -0.07 0.09 -0.04 1.79 1.85 2yspA19 LYS 20 HG2 -0.54 -0.01 -0.03 -0.04 1.46 0.84 2yspA19 LYS 20 HG3 -0.59 0.15 0.05 -0.04 1.46 1.02 2yspA19 LYS 20 HD2 -0.24 0.00 0.06 -0.04 1.69 1.47 2yspA19 LYS 20 HD3 -0.11 0.02 0.05 -0.04 1.68 1.59 2yspA19 LYS 20 HE2 -0.13 0.00 -0.00 -0.04 2.99 2.81 2yspA19 LYS 20 HE3 -0.07 0.01 0.00 -0.04 2.99 2.89 2yspA19 GLY 21 H -0.21 0.15 0.19 -0.55 8.43 8.02 2yspA19 GLY 21 HA2 0.01 0.23 0.85 -0.51 4.01 4.60 2yspA19 GLY 21 HA3 -0.10 0.01 0.33 -0.51 4.01 3.74 2yspA19 TYR 22 H 0.12 0.45 0.26 -0.55 8.29 8.56 2yspA19 TYR 22 HA 0.02 0.11 0.69 -0.75 4.56 4.62 2yspA19 TYR 22 HB2 0.09 0.03 -0.01 -0.04 3.06 3.13 2yspA19 TYR 22 HB3 0.06 -0.07 0.02 -0.04 2.98 2.95 2yspA19 TYR 22 HD2 -0.00 -0.03 -0.19 -0.04 7.15 6.89 2yspA19 TYR 22 HE2 -0.31 -0.03 -0.10 -0.04 6.85 6.37 2yspA19 ASN 23 H 0.14 0.21 0.08 -0.55 8.53 8.41 2yspA19 ASN 23 HA 0.10 0.20 0.81 -0.75 4.76 5.11 2yspA19 ASN 23 HB2 0.04 0.05 0.07 -0.04 2.88 3.00 2yspA19 ASN 23 HB3 0.07 0.00 0.16 -0.04 2.79 2.98 2yspA19 ASN 23 HD21 0.04 -0.01 0.09 -0.04 7.03 7.11 2yspA19 ASN 23 HD22 0.03 0.02 0.09 -0.04 7.74 7.83 2yspA19 SER 24 H 0.28 0.23 -0.63 -0.55 8.46 7.79 2yspA19 SER 24 HA 0.20 0.11 0.48 -0.75 4.49 4.53 2yspA19 SER 24 HB2 0.15 -0.03 -0.17 -0.04 3.95 3.86 2yspA19 SER 24 HB3 0.16 -0.21 -0.00 -0.04 3.93 3.84 2yspA19 LYS 25 H 0.22 0.25 0.11 -0.55 8.42 8.45 2yspA19 LYS 25 HA -0.43 0.11 0.40 -0.75 4.32 3.65 2yspA19 LYS 25 HB2 -0.22 0.08 0.02 -0.04 1.87 1.70 2yspA19 LYS 25 HB3 -0.13 0.07 0.10 -0.04 1.79 1.79 2yspA19 LYS 25 HG2 0.13 -0.01 0.13 -0.04 1.46 1.66 2yspA19 LYS 25 HG3 0.08 -0.04 0.01 -0.04 1.46 1.48 2yspA19 LYS 25 HD2 0.06 0.02 -0.00 -0.04 1.69 1.73 2yspA19 LYS 25 HD3 0.01 0.04 -0.02 -0.04 1.68 1.67 2yspA19 LYS 25 HE2 0.08 0.04 0.01 -0.04 2.99 3.09 2yspA19 LYS 25 HE3 0.19 0.00 0.02 -0.04 2.99 3.16 2yspA19 PHE 26 H 0.17 0.08 -0.10 -0.55 8.34 7.94 2yspA19 PHE 26 HA -0.06 0.13 0.36 -0.75 4.62 4.30 2yspA19 PHE 26 HB2 -0.01 0.04 0.09 -0.04 3.15 3.22 2yspA19 PHE 26 HB3 -0.00 -0.05 0.05 -0.04 3.06 3.01 2yspA19 PHE 26 HD2 -0.01 -0.01 -0.05 -0.04 7.28 7.16 2yspA19 PHE 26 HE2 -0.01 0.03 -0.03 -0.04 7.38 7.32 2yspA19 PHE 26 HZ -0.01 0.03 -0.02 -0.04 7.32 7.28 2yspA19 ASN 27 H 0.08 0.02 -0.36 -0.55 8.53 7.73 2yspA19 ASN 27 HA -0.25 0.10 0.36 -0.75 4.76 4.22 2yspA19 ASN 27 HB2 0.05 0.04 0.09 -0.04 2.88 3.01 2yspA19 ASN 27 HB3 -0.03 0.05 -0.06 -0.04 2.79 2.72 2yspA19 ASN 27 HD21 0.15 -0.04 -0.05 -0.04 7.03 7.05 2yspA19 ASN 27 HD22 0.12 0.05 -0.03 -0.04 7.74 7.84 2yspA19 LEU 28 H -0.18 0.46 -0.07 -0.55 8.37 8.03 2yspA19 LEU 28 HA -0.76 0.01 0.27 -0.75 4.35 3.11 2yspA19 LEU 28 HB2 -0.12 0.01 0.05 -0.04 1.64 1.54 2yspA19 LEU 28 HB3 -0.22 0.13 0.06 -0.04 1.64 1.56 2yspA19 LEU 28 HG -0.09 -0.02 -0.15 -0.04 1.64 1.35 2yspA19 LEU 28 HD13 0.07 -0.01 -0.12 -0.04 0.93 0.83 2yspA19 LEU 28 HD23 -0.08 -0.01 -0.12 -0.04 0.89 0.64 2yspA19 ASP 29 H -0.23 0.39 -0.56 -0.55 8.40 7.44 2yspA19 ASP 29 HA -0.15 -0.01 0.38 -0.75 4.63 4.10 2yspA19 ASP 29 HB2 -0.31 0.20 0.19 -0.04 2.71 2.75 2yspA19 ASP 29 HB3 -0.15 -0.03 0.04 -0.04 2.70 2.52 2yspA19 MET 30 H -0.34 0.41 0.02 -0.55 8.47 8.01 2yspA19 MET 30 HA -0.18 0.03 0.37 -0.75 4.52 3.98 2yspA19 MET 30 HB2 -0.28 0.10 0.17 -0.04 2.15 2.10 2yspA19 MET 30 HB3 -0.15 -0.01 -0.02 -0.04 2.03 1.81 2yspA19 MET 30 HG2 -0.24 -0.03 0.03 -0.04 2.63 2.34 2yspA19 MET 30 HG3 -0.18 0.01 0.06 -0.04 2.56 2.40 2yspA19 MET 30 HE3 -1.90 -0.05 -0.06 -0.04 2.10 0.05 2yspA19 HIS 31 H -0.18 0.35 -0.56 -0.55 8.41 7.48 2yspA19 HIS 31 HA -0.16 0.08 0.47 -0.75 4.63 4.27 2yspA19 HIS 31 HB2 -0.32 -0.04 -0.03 -0.04 3.26 2.84 2yspA19 HIS 31 HB3 -0.52 0.10 0.09 -0.04 3.20 2.83 2yspA19 HIS 31 HD2 0.04 -0.02 -0.09 -0.04 6.97 6.87 2yspA19 HIS 31 HE1 0.13 0.02 -0.01 -0.04 7.75 7.85 2yspA19 GLN 32 H -0.17 0.63 0.02 -0.55 8.47 8.40 2yspA19 GLN 32 HA -0.17 -0.09 0.47 -0.75 4.36 3.83 2yspA19 GLN 32 HB2 -0.11 0.25 0.26 -0.04 2.15 2.50 2yspA19 GLN 32 HB3 -0.07 -0.06 0.06 -0.04 2.02 1.91 2yspA19 GLN 32 HG2 -0.03 -0.11 0.07 -0.04 2.40 2.29 2yspA19 GLN 32 HG3 -0.06 0.08 0.01 -0.04 2.39 2.37 2yspA19 GLN 32 HE21 -0.03 -0.07 -0.06 -0.04 6.97 6.78 2yspA19 GLN 32 HE22 -0.08 0.00 -0.05 -0.04 7.69 7.52 2yspA19 LYS 33 H -0.16 0.39 -0.43 -0.55 8.42 7.67 2yspA19 LYS 33 HA -0.09 0.05 0.58 -0.75 4.32 4.10 2yspA19 LYS 33 HB2 -0.07 0.01 0.16 -0.04 1.87 1.92 2yspA19 LYS 33 HB3 -0.08 -0.05 0.05 -0.04 1.79 1.66 2yspA19 LYS 33 HG2 -0.13 0.07 0.07 -0.04 1.46 1.43 2yspA19 LYS 33 HG3 -0.10 0.07 0.03 -0.04 1.46 1.42 2yspA19 LYS 33 HD2 -0.07 -0.03 0.04 -0.04 1.69 1.59 2yspA19 LYS 33 HD3 -0.09 -0.05 -0.01 -0.04 1.68 1.48 2yspA19 LYS 33 HE2 -0.08 -0.07 0.02 -0.04 2.99 2.82 2yspA19 LYS 33 HE3 -0.11 0.03 0.11 -0.04 2.99 2.98 2yspA19 VAL 34 H -0.30 0.19 -0.76 -0.55 8.24 6.81 2yspA19 VAL 34 HA -0.16 0.22 0.91 -0.75 4.13 4.35 2yspA19 VAL 34 HB -0.70 0.07 0.14 -0.04 2.12 1.59 2yspA19 VAL 34 HG13 -0.17 -0.02 -0.11 -0.04 0.97 0.63 2yspA19 VAL 34 HG23 -0.13 -0.03 -0.06 -0.04 0.95 0.70 2yspA19 HIS 35 H -0.53 0.12 0.12 -0.55 8.41 7.58 2yspA19 HIS 35 HA -0.04 0.13 0.47 -0.75 4.63 4.44 2yspA19 HIS 35 HB2 -0.07 -0.04 0.15 -0.04 3.26 3.27 2yspA19 HIS 35 HB3 -0.04 0.05 0.04 -0.04 3.20 3.21 2yspA19 HIS 35 HD2 -0.18 0.07 0.16 -0.04 6.97 6.98 2yspA19 HIS 35 HE1 0.09 -0.01 -0.03 -0.04 7.75 7.75 2yspA19 THR 36 H 0.05 0.12 0.05 -0.55 8.28 7.95 2yspA19 THR 36 HA 0.02 0.03 0.32 -0.75 4.39 4.00 2yspA19 THR 36 HB -0.01 0.04 -0.04 -0.04 4.32 4.27 2yspA19 THR 36 HG23 0.00 0.02 0.08 -0.04 1.22 1.28 2yspA19 GLY 37 H -0.04 0.05 -0.65 -0.55 8.43 7.25 2yspA19 GLY 37 HA2 -0.03 0.14 0.15 -0.51 4.01 3.76 2yspA19 GLY 37 HA3 -0.01 0.14 0.88 -0.51 4.01 4.50 2yspA19 GLU 38 H -0.01 0.20 0.04 -0.55 8.60 8.28 2yspA19 GLU 38 HA -0.02 0.20 0.71 -0.75 4.29 4.43 2yspA19 GLU 38 HB2 -0.01 -0.01 0.08 -0.04 2.09 2.10 2yspA19 GLU 38 HB3 -0.01 0.01 0.18 -0.04 1.99 2.12 2yspA19 GLU 38 HG2 -0.01 -0.01 0.13 -0.04 2.34 2.40 2yspA19 GLU 38 HG3 -0.02 0.03 0.06 -0.04 2.34 2.38 2yspA19 ARG 39 H -0.02 0.20 -0.87 -0.55 8.46 7.21 2yspA19 ARG 39 HA -0.01 0.22 0.85 -0.75 4.34 4.64 2yspA19 ARG 39 HB2 -0.01 -0.01 -0.11 -0.04 1.90 1.73 2yspA19 ARG 39 HB3 -0.01 -0.00 0.01 -0.04 1.80 1.75 2yspA19 ARG 39 HG2 -0.01 0.07 -0.02 -0.04 1.67 1.67 2yspA19 ARG 39 HG3 -0.01 -0.04 -0.23 -0.04 1.67 1.35 2yspA19 ARG 39 HD2 -0.01 -0.01 -0.04 -0.04 3.22 3.12 2yspA19 ARG 39 HD3 -0.01 -0.02 -0.03 -0.04 3.22 3.12 2yspA19 PRO 40 HA -0.03 0.04 0.39 -0.51 4.44 4.34 2yspA19 PRO 40 HB2 -0.02 0.01 -0.15 -0.04 2.28 2.09 2yspA19 PRO 40 HB3 -0.02 0.04 0.01 -0.04 2.02 2.01 2yspA19 PRO 40 HG2 -0.01 -0.01 0.02 -0.04 2.03 1.99 2yspA19 PRO 40 HG3 -0.02 0.04 -0.01 -0.04 2.03 2.00 2yspA19 PRO 40 HD2 -0.01 0.15 0.08 -0.04 3.68 3.86 2yspA19 PRO 40 HD3 -0.02 0.11 -0.31 -0.04 3.65 3.40 2yspA19 SER 41 H -0.02 0.13 0.10 -0.55 8.46 8.12 2yspA19 SER 41 HA -0.01 0.10 0.73 -0.75 4.49 4.55 2yspA19 SER 41 HB2 -0.01 0.07 0.03 -0.04 3.95 4.00 2yspA19 SER 41 HB3 -0.02 0.01 0.05 -0.04 3.93 3.94 2yspA19 GLY 42 H -0.01 0.18 0.04 -0.55 8.43 8.09 2yspA19 GLY 42 HA2 -0.01 0.06 0.27 -0.51 4.01 3.83 2yspA19 GLY 42 HA3 -0.01 -0.02 0.33 -0.51 4.01 3.81 2yspA19 PRO 43 HA -0.00 0.14 0.43 -0.51 4.44 4.50 2yspA19 PRO 43 HB2 -0.00 -0.05 0.03 -0.04 2.28 2.22 2yspA19 PRO 43 HB3 -0.00 0.06 0.11 -0.04 2.02 2.15 2yspA19 PRO 43 HG2 -0.00 -0.08 0.16 -0.04 2.03 2.06 2yspA19 PRO 43 HG3 -0.00 0.09 0.10 -0.04 2.03 2.17 2yspA19 PRO 43 HD2 -0.00 0.09 0.21 -0.04 3.68 3.94 2yspA19 PRO 43 HD3 -0.00 0.16 0.17 -0.04 3.65 3.93 2yspA19 SER 44 H -0.00 0.10 -0.03 -0.55 8.46 7.99 2yspA19 SER 44 HA -0.00 0.01 0.23 -0.75 4.49 3.97 2yspA19 SER 44 HB2 -0.00 -0.01 0.11 -0.04 3.95 4.00 2yspA19 SER 44 HB3 -0.00 -0.04 -0.08 -0.04 3.93 3.77 2yspA19 SER 45 H -0.00 -0.03 -0.52 -0.55 8.46 7.36 2yspA19 SER 45 HA -0.00 0.16 0.81 -0.75 4.49 4.71 2yspA19 SER 45 HB2 -0.00 0.11 -0.02 -0.04 3.95 4.00 2yspA19 SER 45 HB3 -0.00 -0.06 0.05 -0.04 3.93 3.88 2yspA19 GLY 46 H -0.00 0.22 0.06 -0.55 8.43 8.17 2yspA19 GLY 46 HA2 -0.00 0.06 0.09 -0.51 4.01 3.65 2yspA19 GLY 46 HA3 -0.00 0.04 0.18 -0.51 4.01 3.72