============================================================================= 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. PHE 13 1.000 7.248 12.508 -5.851 -99.200 -91.000 PHE 22 1.000 7.214 7.368 0.604 -99.200 -91.000 HIS 31 0.900 7.602 2.338 1.812 -99.200 -91.000 HIS 32 0.900 8.060 2.293 -4.790 -99.200 -91.000 HIS 35 0.900 5.405 -2.245 0.126 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2elyA4 GLY 1 HA2 -0.00 -0.11 0.22 -0.51 4.01 3.61 2elyA4 GLY 1 HA3 -0.00 0.01 0.12 -0.51 4.01 3.62 2elyA4 SER 2 H -0.00 0.08 0.09 -0.55 8.46 8.08 2elyA4 SER 2 HA -0.00 0.01 0.35 -0.75 4.49 4.09 2elyA4 SER 2 HB2 0.00 0.09 -0.31 -0.04 3.95 3.69 2elyA4 SER 2 HB3 0.00 0.01 0.22 -0.04 3.93 4.11 2elyA4 SER 3 H -0.00 -0.04 -0.20 -0.55 8.46 7.67 2elyA4 SER 3 HA -0.00 0.15 0.38 -0.75 4.49 4.27 2elyA4 SER 3 HB2 -0.00 -0.06 0.01 -0.04 3.95 3.86 2elyA4 SER 3 HB3 -0.00 0.09 -0.01 -0.04 3.93 3.97 2elyA4 GLY 4 H -0.00 0.14 0.05 -0.55 8.43 8.07 2elyA4 GLY 4 HA2 -0.00 0.24 0.88 -0.51 4.01 4.62 2elyA4 GLY 4 HA3 -0.00 0.03 0.36 -0.51 4.01 3.89 2elyA4 SER 5 H -0.00 0.26 -0.18 -0.55 8.46 7.99 2elyA4 SER 5 HA -0.00 0.16 0.93 -0.75 4.49 4.82 2elyA4 SER 5 HB2 -0.00 0.03 -0.05 -0.04 3.95 3.89 2elyA4 SER 5 HB3 -0.00 -0.02 -0.04 -0.04 3.93 3.82 2elyA4 SER 6 H -0.01 0.06 0.08 -0.55 8.46 8.05 2elyA4 SER 6 HA -0.01 0.25 0.92 -0.75 4.49 4.89 2elyA4 SER 6 HB2 -0.01 -0.04 0.03 -0.04 3.95 3.89 2elyA4 SER 6 HB3 -0.01 0.02 -0.10 -0.04 3.93 3.79 2elyA4 GLY 7 H -0.01 0.08 -0.00 -0.55 8.43 7.95 2elyA4 GLY 7 HA2 -0.01 0.04 0.27 -0.51 4.01 3.80 2elyA4 GLY 7 HA3 -0.01 0.18 0.80 -0.51 4.01 4.47 2elyA4 THR 8 H -0.01 0.19 0.01 -0.55 8.28 7.92 2elyA4 THR 8 HA -0.01 0.08 0.51 -0.75 4.39 4.21 2elyA4 THR 8 HB -0.02 -0.00 0.18 -0.04 4.32 4.43 2elyA4 THR 8 HG23 -0.02 0.02 -0.06 -0.04 1.22 1.13 2elyA4 GLY 9 H -0.01 0.26 0.19 -0.55 8.43 8.31 2elyA4 GLY 9 HA2 -0.02 0.13 0.53 -0.51 4.01 4.15 2elyA4 GLY 9 HA3 -0.01 -0.04 0.30 -0.51 4.01 3.75 2elyA4 GLU 10 H -0.01 0.14 0.11 -0.55 8.60 8.29 2elyA4 GLU 10 HA -0.01 0.06 0.33 -0.75 4.29 3.91 2elyA4 GLU 10 HB2 -0.01 0.01 -0.25 -0.04 2.09 1.79 2elyA4 GLU 10 HB3 -0.02 0.02 0.22 -0.04 1.99 2.17 2elyA4 GLU 10 HG2 -0.01 0.04 0.06 -0.04 2.34 2.39 2elyA4 GLU 10 HG3 -0.01 -0.05 0.04 -0.04 2.34 2.28 2elyA4 LYS 11 H -0.00 -0.00 -0.23 -0.55 8.42 7.63 2elyA4 LYS 11 HA -0.03 0.21 0.66 -0.75 4.32 4.40 2elyA4 LYS 11 HB2 0.04 -0.07 0.01 -0.04 1.87 1.81 2elyA4 LYS 11 HB3 0.04 0.20 0.12 -0.04 1.79 2.11 2elyA4 LYS 11 HG2 -0.01 -0.02 -0.34 -0.04 1.46 1.06 2elyA4 LYS 11 HG3 -0.01 -0.11 -0.15 -0.04 1.46 1.15 2elyA4 LYS 11 HD2 0.00 -0.08 -0.20 -0.04 1.69 1.37 2elyA4 LYS 11 HD3 0.03 0.22 0.00 -0.04 1.68 1.90 2elyA4 LYS 11 HE2 -0.01 0.14 -0.17 -0.04 2.99 2.91 2elyA4 LYS 11 HE3 -0.01 -0.05 -0.10 -0.04 2.99 2.80 2elyA4 PRO 12 HA -0.17 0.11 0.38 -0.51 4.44 4.26 2elyA4 PRO 12 HB2 -0.81 -0.02 -0.05 -0.04 2.28 1.35 2elyA4 PRO 12 HB3 -0.29 0.05 0.09 -0.04 2.02 1.83 2elyA4 PRO 12 HG2 -0.65 -0.05 -0.00 -0.04 2.03 1.28 2elyA4 PRO 12 HG3 -0.29 0.06 0.07 -0.04 2.03 1.83 2elyA4 PRO 12 HD2 -0.08 0.19 0.25 -0.04 3.68 4.00 2elyA4 PRO 12 HD3 -0.11 0.22 0.23 -0.04 3.65 3.95 2elyA4 PHE 13 H -0.08 0.20 -0.26 -0.55 8.34 7.65 2elyA4 PHE 13 HA 0.02 0.20 0.82 -0.75 4.62 4.91 2elyA4 PHE 13 HB2 0.09 -0.08 -0.18 -0.04 3.15 2.94 2elyA4 PHE 13 HB3 -0.07 0.02 -0.17 -0.04 3.06 2.80 2elyA4 PHE 13 HD2 0.01 0.04 -0.41 -0.04 7.28 6.89 2elyA4 PHE 13 HE2 0.00 0.09 -0.07 -0.04 7.38 7.36 2elyA4 PHE 13 HZ -0.00 0.05 -0.01 -0.04 7.32 7.32 2elyA4 LYS 14 H 0.16 0.28 0.03 -0.55 8.42 8.34 2elyA4 LYS 14 HA 0.29 0.25 0.83 -0.75 4.32 4.94 2elyA4 LYS 14 HB2 0.09 -0.05 -0.04 -0.04 1.87 1.83 2elyA4 LYS 14 HB3 0.10 0.04 -0.09 -0.04 1.79 1.80 2elyA4 LYS 14 HG2 0.10 0.07 -0.02 -0.04 1.46 1.56 2elyA4 LYS 14 HG3 0.07 0.07 -0.41 -0.04 1.46 1.15 2elyA4 LYS 14 HD2 0.04 0.19 -0.01 -0.04 1.69 1.87 2elyA4 LYS 14 HD3 0.02 -0.20 -0.02 -0.04 1.68 1.44 2elyA4 LYS 14 HE2 0.04 -0.03 -0.05 -0.04 2.99 2.90 2elyA4 LYS 14 HE3 0.02 -0.05 -0.02 -0.04 2.99 2.90 2elyA4 CYS 15 H 0.28 0.20 0.01 -0.55 8.50 8.44 2elyA4 CYS 15 HA 0.24 0.13 0.44 -0.75 4.58 4.63 2elyA4 CYS 15 HB2 0.32 0.15 0.13 -0.04 2.97 3.54 2elyA4 CYS 15 HB3 0.19 -0.42 0.28 -0.04 2.97 2.98 2elyA4 VAL 16 H 0.27 0.19 0.20 -0.55 8.24 8.35 2elyA4 VAL 16 HA 0.03 0.20 0.48 -0.75 4.13 4.09 2elyA4 VAL 16 HB 0.03 0.04 0.13 -0.04 2.12 2.28 2elyA4 VAL 16 HG13 -0.15 -0.01 -0.01 -0.04 0.97 0.75 2elyA4 VAL 16 HG23 -0.02 0.02 0.11 -0.04 0.95 1.02 2elyA4 GLU 17 H -0.06 -0.25 -0.68 -0.55 8.60 7.07 2elyA4 GLU 17 HA -0.12 0.29 0.90 -0.75 4.29 4.61 2elyA4 GLU 17 HB2 -1.53 -0.10 0.04 -0.04 2.09 0.46 2elyA4 GLU 17 HB3 -0.56 0.10 0.01 -0.04 1.99 1.49 2elyA4 GLU 17 HG2 -0.25 -0.14 -0.30 -0.04 2.34 1.61 2elyA4 GLU 17 HG3 -0.44 -0.00 -0.00 -0.04 2.34 1.85 2elyA4 CYS 18 H -0.01 -0.25 0.04 -0.55 8.50 7.73 2elyA4 CYS 18 HA 0.09 0.31 0.92 -0.75 4.58 5.14 2elyA4 CYS 18 HB2 0.15 0.06 0.02 -0.04 2.97 3.16 2elyA4 CYS 18 HB3 0.32 0.08 -0.04 -0.04 2.97 3.29 2elyA4 GLY 19 H 0.09 -0.18 0.19 -0.55 8.43 7.98 2elyA4 GLY 19 HA2 0.07 0.20 0.31 -0.51 4.01 4.09 2elyA4 GLY 19 HA3 0.05 0.19 0.73 -0.51 4.01 4.46 2elyA4 LYS 20 H 0.10 -0.16 0.08 -0.55 8.42 7.89 2elyA4 LYS 20 HA -0.05 0.15 0.32 -0.75 4.32 3.98 2elyA4 LYS 20 HB2 -0.06 -0.06 0.13 -0.04 1.87 1.84 2elyA4 LYS 20 HB3 -0.21 -0.01 -0.04 -0.04 1.79 1.49 2elyA4 LYS 20 HG2 -0.33 -0.08 0.15 -0.04 1.46 1.15 2elyA4 LYS 20 HG3 -0.15 0.05 0.05 -0.04 1.46 1.37 2elyA4 LYS 20 HD2 -0.90 -0.03 -0.02 -0.04 1.69 0.70 2elyA4 LYS 20 HD3 -0.42 0.05 0.02 -0.04 1.68 1.29 2elyA4 LYS 20 HE2 -0.23 -0.05 0.02 -0.04 2.99 2.68 2elyA4 LYS 20 HE3 -0.41 0.02 0.01 -0.04 2.99 2.57 2elyA4 GLY 21 H -0.26 0.16 0.16 -0.55 8.43 7.94 2elyA4 GLY 21 HA2 0.06 0.27 1.02 -0.51 4.01 4.85 2elyA4 GLY 21 HA3 -0.07 0.01 0.33 -0.51 4.01 3.77 2elyA4 PHE 22 H 0.32 0.71 0.24 -0.55 8.34 9.06 2elyA4 PHE 22 HA 0.01 0.21 0.90 -0.75 4.62 4.98 2elyA4 PHE 22 HB2 0.12 0.06 -0.09 -0.04 3.15 3.21 2elyA4 PHE 22 HB3 0.03 -0.22 0.03 -0.04 3.06 2.86 2elyA4 PHE 22 HD2 -0.02 0.09 -0.29 -0.04 7.28 7.02 2elyA4 PHE 22 HE2 -0.11 -0.06 -0.04 -0.04 7.38 7.12 2elyA4 PHE 22 HZ -0.71 -0.01 -0.01 -0.04 7.32 6.55 2elyA4 SER 23 H 0.24 0.06 0.17 -0.55 8.46 8.38 2elyA4 SER 23 HA 0.16 0.26 0.92 -0.75 4.49 5.08 2elyA4 SER 23 HB2 0.08 0.04 0.11 -0.04 3.95 4.14 2elyA4 SER 23 HB3 0.07 0.06 -0.04 -0.04 3.93 3.98 2elyA4 ARG 24 H 0.23 0.01 0.11 -0.55 8.46 8.25 2elyA4 ARG 24 HA 0.21 0.26 0.84 -0.75 4.34 4.89 2elyA4 ARG 24 HB2 0.06 0.19 -0.04 -0.04 1.90 2.07 2elyA4 ARG 24 HB3 0.03 -0.04 0.06 -0.04 1.80 1.81 2elyA4 ARG 24 HG2 -0.03 0.11 -0.00 -0.04 1.67 1.71 2elyA4 ARG 24 HG3 -0.14 -0.34 -0.31 -0.04 1.67 0.84 2elyA4 ARG 24 HD2 -0.09 -0.06 0.06 -0.04 3.22 3.09 2elyA4 ARG 24 HD3 -0.01 0.01 0.18 -0.04 3.22 3.36 2elyA4 ARG 25 H -0.64 0.27 0.09 -0.55 8.46 7.62 2elyA4 ARG 25 HA -1.89 0.12 0.30 -0.75 4.34 2.11 2elyA4 ARG 25 HB2 -0.68 0.08 0.14 -0.04 1.90 1.40 2elyA4 ARG 25 HB3 -0.37 -0.07 0.13 -0.04 1.80 1.45 2elyA4 ARG 25 HG2 -0.26 0.01 -0.10 -0.04 1.67 1.28 2elyA4 ARG 25 HG3 -0.50 0.02 0.01 -0.04 1.67 1.15 2elyA4 ARG 25 HD2 0.00 0.05 -0.01 -0.04 3.22 3.22 2elyA4 ARG 25 HD3 0.02 0.02 0.01 -0.04 3.22 3.23 2elyA4 SER 26 H -0.27 0.15 -0.09 -0.55 8.46 7.71 2elyA4 SER 26 HA -0.18 0.10 0.38 -0.75 4.49 4.04 2elyA4 SER 26 HB2 -0.10 0.05 0.10 -0.04 3.95 3.96 2elyA4 SER 26 HB3 -0.09 -0.02 0.04 -0.04 3.93 3.82 2elyA4 ALA 27 H -0.12 0.06 -0.27 -0.55 8.40 7.51 2elyA4 ALA 27 HA 0.01 0.06 0.33 -0.75 4.34 3.98 2elyA4 ALA 27 HB3 0.15 0.04 0.12 -0.04 1.41 1.68 2elyA4 LEU 28 H -0.45 0.46 -0.64 -0.55 8.37 7.19 2elyA4 LEU 28 HA -2.36 0.07 0.62 -0.75 4.35 1.93 2elyA4 LEU 28 HB2 -1.05 -0.04 -0.18 -0.04 1.64 0.34 2elyA4 LEU 28 HB3 -0.58 0.21 0.07 -0.04 1.64 1.30 2elyA4 LEU 28 HG -0.61 0.04 -0.43 -0.04 1.64 0.60 2elyA4 LEU 28 HD13 -0.77 -0.02 -0.34 -0.04 0.93 -0.24 2elyA4 LEU 28 HD23 0.00 -0.01 -0.25 -0.04 0.89 0.59 2elyA4 ASN 29 H -0.37 0.42 0.16 -0.55 8.53 8.19 2elyA4 ASN 29 HA -0.20 0.05 0.49 -0.75 4.76 4.35 2elyA4 ASN 29 HB2 -0.15 -0.02 0.19 -0.04 2.88 2.86 2elyA4 ASN 29 HB3 -0.06 0.01 0.02 -0.04 2.79 2.73 2elyA4 ASN 29 HD21 -0.17 -0.11 -0.22 -0.04 7.03 6.49 2elyA4 ASN 29 HD22 -0.13 0.00 -0.11 -0.04 7.74 7.46 2elyA4 VAL 30 H -0.16 0.68 -0.11 -0.55 8.24 8.10 2elyA4 VAL 30 HA -0.02 0.09 0.46 -0.75 4.13 3.92 2elyA4 VAL 30 HB -0.02 -0.03 0.01 -0.04 2.12 2.03 2elyA4 VAL 30 HG13 0.01 -0.05 -0.06 -0.04 0.97 0.82 2elyA4 VAL 30 HG23 0.02 0.00 -0.09 -0.04 0.95 0.85 2elyA4 HIS 31 H -0.05 0.23 -0.36 -0.55 8.41 7.69 2elyA4 HIS 31 HA 0.08 0.11 0.44 -0.75 4.63 4.50 2elyA4 HIS 31 HB2 0.31 0.04 0.11 -0.04 3.26 3.68 2elyA4 HIS 31 HB3 -0.07 0.09 0.12 -0.04 3.20 3.30 2elyA4 HIS 31 HD2 0.16 0.04 0.05 -0.04 6.97 7.16 2elyA4 HIS 31 HE1 0.52 -0.08 0.00 -0.04 7.75 8.15 2elyA4 HIS 32 H -0.03 0.22 -0.66 -0.55 8.41 7.40 2elyA4 HIS 32 HA 0.07 -0.02 0.47 -0.75 4.63 4.41 2elyA4 HIS 32 HB2 -0.03 0.32 0.18 -0.04 3.26 3.69 2elyA4 HIS 32 HB3 -0.01 -0.02 -0.01 -0.04 3.20 3.12 2elyA4 HIS 32 HD2 0.06 -0.07 0.03 -0.04 6.97 6.94 2elyA4 HIS 32 HE1 -0.05 0.02 -0.05 -0.04 7.75 7.63 2elyA4 LYS 33 H 0.06 0.29 -0.24 -0.55 8.42 7.98 2elyA4 LYS 33 HA 0.03 0.03 0.24 -0.75 4.32 3.86 2elyA4 LYS 33 HB2 0.00 0.16 0.06 -0.04 1.87 2.05 2elyA4 LYS 33 HB3 -0.00 -0.00 -0.02 -0.04 1.79 1.73 2elyA4 LYS 33 HG2 0.00 -0.03 0.02 -0.04 1.46 1.41 2elyA4 LYS 33 HG3 0.01 -0.01 0.02 -0.04 1.46 1.44 2elyA4 LYS 33 HD2 0.04 0.03 0.12 -0.04 1.69 1.84 2elyA4 LYS 33 HD3 0.01 0.15 0.22 -0.04 1.68 2.02 2elyA4 LYS 33 HE2 0.00 -0.02 -0.01 -0.04 2.99 2.91 2elyA4 LYS 33 HE3 -0.01 -0.04 -0.14 -0.04 2.99 2.76 2elyA4 LEU 34 H -0.06 0.10 -0.90 -0.55 8.37 6.97 2elyA4 LEU 34 HA -0.08 0.05 0.43 -0.75 4.35 4.00 2elyA4 LEU 34 HB2 -0.38 0.12 0.08 -0.04 1.64 1.42 2elyA4 LEU 34 HB3 -0.19 -0.05 0.04 -0.04 1.64 1.40 2elyA4 LEU 34 HG -0.09 -0.02 -0.01 -0.04 1.64 1.49 2elyA4 LEU 34 HD13 -0.14 -0.03 0.05 -0.04 0.93 0.78 2elyA4 LEU 34 HD23 -0.04 -0.01 -0.02 -0.04 0.89 0.79 2elyA4 HIS 35 H 0.04 0.24 -0.09 -0.55 8.41 8.06 2elyA4 HIS 35 HA -0.02 0.05 0.57 -0.75 4.63 4.46 2elyA4 HIS 35 HB2 0.01 0.02 0.26 -0.04 3.26 3.52 2elyA4 HIS 35 HB3 -0.00 -0.02 0.01 -0.04 3.20 3.14 2elyA4 HIS 35 HD2 -0.08 0.11 0.04 -0.04 6.97 7.00 2elyA4 HIS 35 HE1 0.09 0.07 -0.17 -0.04 7.75 7.70 2elyA4 THR 36 H 0.09 0.20 0.07 -0.55 8.28 8.09 2elyA4 THR 36 HA 0.02 -0.04 0.30 -0.75 4.39 3.92 2elyA4 THR 36 HB -0.01 -0.09 0.06 -0.04 4.32 4.24 2elyA4 THR 36 HG23 0.02 0.04 -0.23 -0.04 1.22 1.01 2elyA4 GLY 37 H 0.00 0.04 0.13 -0.55 8.43 8.05 2elyA4 GLY 37 HA2 -0.00 0.18 0.78 -0.51 4.01 4.45 2elyA4 GLY 37 HA3 -0.00 0.02 0.29 -0.51 4.01 3.81 2elyA4 GLU 38 H -0.01 0.11 0.15 -0.55 8.60 8.31 2elyA4 GLU 38 HA -0.00 0.10 0.49 -0.75 4.29 4.13 2elyA4 GLU 38 HB2 -0.01 -0.07 0.18 -0.04 2.09 2.15 2elyA4 GLU 38 HB3 -0.00 -0.02 -0.01 -0.04 1.99 1.91 2elyA4 GLU 38 HG2 -0.01 0.12 0.03 -0.04 2.34 2.44 2elyA4 GLU 38 HG3 -0.01 -0.04 0.02 -0.04 2.34 2.27 2elyA4 LYS 39 H -0.00 -0.01 0.06 -0.55 8.42 7.91 2elyA4 LYS 39 HA -0.00 0.04 0.40 -0.75 4.32 4.01 2elyA4 LYS 39 HB2 -0.00 0.10 0.06 -0.04 1.87 1.99 2elyA4 LYS 39 HB3 -0.00 -0.07 0.11 -0.04 1.79 1.79 2elyA4 LYS 39 HG2 -0.00 -0.10 0.07 -0.04 1.46 1.39 2elyA4 LYS 39 HG3 -0.00 0.05 -0.10 -0.04 1.46 1.37 2elyA4 LYS 39 HD2 -0.00 0.09 -0.02 -0.04 1.69 1.71 2elyA4 LYS 39 HD3 -0.00 -0.05 0.01 -0.04 1.68 1.60 2elyA4 LYS 39 HE2 -0.00 0.04 -0.05 -0.04 2.99 2.93 2elyA4 LYS 39 HE3 -0.00 -0.02 -0.01 -0.04 2.99 2.92 2elyA4 PRO 40 HA -0.00 0.06 0.37 -0.51 4.44 4.35 2elyA4 PRO 40 HB2 -0.00 0.12 -0.04 -0.04 2.28 2.32 2elyA4 PRO 40 HB3 -0.00 -0.08 -0.08 -0.04 2.02 1.82 2elyA4 PRO 40 HG2 -0.00 0.01 0.00 -0.04 2.03 2.00 2elyA4 PRO 40 HG3 -0.00 0.09 0.05 -0.04 2.03 2.13 2elyA4 PRO 40 HD2 -0.00 0.03 0.20 -0.04 3.68 3.86 2elyA4 PRO 40 HD3 -0.00 0.11 0.16 -0.04 3.65 3.87 2elyA4 SER 41 H -0.00 0.03 0.15 -0.55 8.46 8.09 2elyA4 SER 41 HA -0.00 0.21 0.90 -0.75 4.49 4.84 2elyA4 SER 41 HB2 -0.00 -0.01 0.01 -0.04 3.95 3.90 2elyA4 SER 41 HB3 -0.00 0.05 -0.00 -0.04 3.93 3.93 2elyA4 GLY 42 H -0.00 -0.01 0.12 -0.55 8.43 7.99 2elyA4 GLY 42 HA2 -0.00 0.22 0.89 -0.51 4.01 4.60 2elyA4 GLY 42 HA3 -0.00 0.02 0.35 -0.51 4.01 3.87 2elyA4 PRO 43 HA -0.00 0.08 0.42 -0.51 4.44 4.43 2elyA4 PRO 43 HB2 -0.00 0.02 0.04 -0.04 2.28 2.30 2elyA4 PRO 43 HB3 -0.00 0.04 0.12 -0.04 2.02 2.13 2elyA4 PRO 43 HG2 -0.00 0.05 -0.00 -0.04 2.03 2.03 2elyA4 PRO 43 HG3 -0.00 0.05 0.06 -0.04 2.03 2.10 2elyA4 PRO 43 HD2 -0.00 0.09 0.19 -0.04 3.68 3.92 2elyA4 PRO 43 HD3 -0.00 0.15 0.17 -0.04 3.65 3.93 2elyA4 SER 44 H -0.00 0.11 0.13 -0.55 8.46 8.15 2elyA4 SER 44 HA -0.00 -0.00 0.31 -0.75 4.49 4.04 2elyA4 SER 44 HB2 -0.00 -0.06 -0.12 -0.04 3.95 3.72 2elyA4 SER 44 HB3 -0.00 0.14 0.12 -0.04 3.93 4.14 2elyA4 SER 45 H -0.00 0.09 -0.28 -0.55 8.46 7.72 2elyA4 SER 45 HA -0.00 0.11 0.75 -0.75 4.49 4.60 2elyA4 SER 45 HB2 -0.00 0.15 -0.31 -0.04 3.95 3.75 2elyA4 SER 45 HB3 -0.00 0.05 0.07 -0.04 3.93 4.00 2elyA4 GLY 46 H -0.00 0.27 -0.01 -0.55 8.43 8.14 2elyA4 GLY 46 HA2 -0.00 0.23 0.52 -0.51 4.01 4.24 2elyA4 GLY 46 HA3 -0.00 0.03 0.13 -0.51 4.01 3.65