============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. PHE 10 1.000 0.265 -11.348 12.245 -99.200 -91.000 TYR 17 0.840 -0.668 0.304 -10.938 -99.200 -91.000 HIS 23 0.900 -5.577 11.775 6.389 -99.200 -91.000 PHE 29 1.000 1.891 2.075 -1.003 -99.200 -91.000 PHE 35 1.000 2.017 -1.675 1.163 -99.200 -91.000 HIS 39 0.900 -6.959 -5.001 8.732 -99.200 -91.000 TRP 46 1.040 -9.777 3.495 0.790 -99.200 -91.000 TRP6 46 1.020 -7.797 4.438 -0.050 -99.200 -91.000 TYR 62 0.840 -1.666 3.255 -6.680 -99.200 -91.000 PHE 65 1.000 -4.412 -8.787 0.050 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ugvA1 GLY 1 HA2 0.00 -0.10 0.19 -0.51 4.01 3.59 1ugvA1 GLY 1 HA3 -0.00 -0.00 0.07 -0.51 4.01 3.56 1ugvA1 SER 2 H 0.00 0.06 0.06 -0.55 8.46 8.04 1ugvA1 SER 2 HA -0.00 0.06 0.55 -0.75 4.49 4.35 1ugvA1 SER 2 HB2 0.00 -0.02 0.14 -0.04 3.95 4.04 1ugvA1 SER 2 HB3 0.00 0.01 -0.03 -0.04 3.93 3.87 1ugvA1 SER 3 H -0.01 0.07 0.11 -0.55 8.46 8.08 1ugvA1 SER 3 HA -0.01 -0.04 0.35 -0.75 4.49 4.03 1ugvA1 SER 3 HB2 -0.00 0.22 0.23 -0.04 3.95 4.36 1ugvA1 SER 3 HB3 -0.01 0.00 0.04 -0.04 3.93 3.93 1ugvA1 GLY 4 H -0.02 0.08 -0.05 -0.55 8.43 7.90 1ugvA1 GLY 4 HA2 -0.01 0.22 0.79 -0.51 4.01 4.50 1ugvA1 GLY 4 HA3 -0.01 -0.03 0.30 -0.51 4.01 3.76 1ugvA1 SER 5 H -0.02 0.09 0.12 -0.55 8.46 8.11 1ugvA1 SER 5 HA -0.01 0.10 0.56 -0.75 4.49 4.38 1ugvA1 SER 5 HB2 -0.02 -0.03 0.14 -0.04 3.95 4.00 1ugvA1 SER 5 HB3 -0.02 0.15 0.02 -0.04 3.93 4.04 1ugvA1 SER 6 H -0.01 0.05 0.17 -0.55 8.46 8.12 1ugvA1 SER 6 HA -0.02 0.08 0.38 -0.75 4.49 4.17 1ugvA1 SER 6 HB2 -0.01 0.02 0.08 -0.04 3.95 3.99 1ugvA1 SER 6 HB3 -0.01 0.01 0.15 -0.04 3.93 4.03 1ugvA1 GLY 7 H -0.02 0.28 0.26 -0.55 8.43 8.39 1ugvA1 GLY 7 HA2 -0.03 0.01 0.36 -0.51 4.01 3.84 1ugvA1 GLY 7 HA3 -0.05 0.12 0.42 -0.51 4.01 3.99 1ugvA1 THR 8 H -0.05 0.17 0.19 -0.55 8.28 8.03 1ugvA1 THR 8 HA -0.03 0.24 0.99 -0.75 4.39 4.83 1ugvA1 THR 8 HB -0.01 -0.02 -0.03 -0.04 4.32 4.22 1ugvA1 THR 8 HG23 -0.01 -0.01 -0.03 -0.04 1.22 1.13 1ugvA1 PRO 9 HA -0.32 0.04 0.57 -0.51 4.44 4.22 1ugvA1 PRO 9 HB2 0.16 0.00 0.20 -0.04 2.28 2.59 1ugvA1 PRO 9 HB3 0.01 0.00 0.11 -0.04 2.02 2.11 1ugvA1 PRO 9 HG2 0.05 0.03 0.15 -0.04 2.03 2.22 1ugvA1 PRO 9 HG3 0.02 0.02 0.11 -0.04 2.03 2.15 1ugvA1 PRO 9 HD2 0.01 0.13 0.19 -0.04 3.68 3.97 1ugvA1 PRO 9 HD3 -0.01 0.16 0.26 -0.04 3.65 4.01 1ugvA1 PHE 10 H -0.41 0.30 0.27 -0.55 8.34 7.95 1ugvA1 PHE 10 HA 0.05 0.02 0.37 -0.75 4.62 4.30 1ugvA1 PHE 10 HB2 0.04 0.21 0.04 -0.04 3.15 3.39 1ugvA1 PHE 10 HB3 0.06 -0.11 0.24 -0.04 3.06 3.21 1ugvA1 PHE 10 HD2 0.03 0.06 -0.14 -0.04 7.28 7.20 1ugvA1 PHE 10 HE2 0.02 0.01 -0.02 -0.04 7.38 7.35 1ugvA1 PHE 10 HZ 0.02 0.01 -0.02 -0.04 7.32 7.29 1ugvA1 ARG 11 H 0.26 0.10 0.24 -0.55 8.46 8.51 1ugvA1 ARG 11 HA 0.14 0.31 1.03 -0.75 4.34 5.06 1ugvA1 ARG 11 HB2 0.20 0.01 0.09 -0.04 1.90 2.17 1ugvA1 ARG 11 HB3 0.29 0.01 0.01 -0.04 1.80 2.07 1ugvA1 ARG 11 HG2 0.18 0.05 0.09 -0.04 1.67 1.95 1ugvA1 ARG 11 HG3 0.11 0.10 0.05 -0.04 1.67 1.88 1ugvA1 ARG 11 HD2 0.07 -0.04 -0.08 -0.04 3.22 3.13 1ugvA1 ARG 11 HD3 0.07 -0.01 -0.01 -0.04 3.22 3.24 1ugvA1 LYS 12 H 0.13 0.31 0.27 -0.55 8.42 8.59 1ugvA1 LYS 12 HA 0.06 0.13 0.87 -0.75 4.32 4.63 1ugvA1 LYS 12 HB2 0.05 -0.02 0.07 -0.04 1.87 1.93 1ugvA1 LYS 12 HB3 0.03 0.08 0.12 -0.04 1.79 1.98 1ugvA1 LYS 12 HG2 0.04 0.16 0.23 -0.04 1.46 1.85 1ugvA1 LYS 12 HG3 0.09 -0.07 -0.54 -0.04 1.46 0.89 1ugvA1 LYS 12 HD2 0.02 -0.00 -0.03 -0.04 1.69 1.64 1ugvA1 LYS 12 HD3 0.05 -0.01 -0.03 -0.04 1.68 1.65 1ugvA1 LYS 12 HE2 0.07 -0.02 -0.07 -0.04 2.99 2.93 1ugvA1 LYS 12 HE3 0.04 -0.02 -0.02 -0.04 2.99 2.95 1ugvA1 ALA 13 H 0.03 0.30 0.21 -0.55 8.40 8.39 1ugvA1 ALA 13 HA -0.12 0.14 0.79 -0.75 4.34 4.39 1ugvA1 ALA 13 HB3 -0.53 -0.01 -0.19 -0.04 1.41 0.65 1ugvA1 LYS 14 H -0.05 0.25 -0.07 -0.55 8.42 7.99 1ugvA1 LYS 14 HA -0.06 0.43 0.96 -0.75 4.32 4.90 1ugvA1 LYS 14 HB2 -0.05 0.02 -0.15 -0.04 1.87 1.65 1ugvA1 LYS 14 HB3 -0.03 0.09 0.01 -0.04 1.79 1.82 1ugvA1 LYS 14 HG2 -0.06 -0.02 -0.57 -0.04 1.46 0.76 1ugvA1 LYS 14 HG3 -0.07 -0.04 -0.28 -0.04 1.46 1.03 1ugvA1 LYS 14 HD2 -0.06 0.05 -0.05 -0.04 1.69 1.59 1ugvA1 LYS 14 HD3 -0.04 -0.05 -0.09 -0.04 1.68 1.46 1ugvA1 LYS 14 HE2 -0.04 -0.03 -0.10 -0.04 2.99 2.78 1ugvA1 LYS 14 HE3 -0.04 0.01 -0.10 -0.04 2.99 2.82 1ugvA1 ALA 15 H -0.09 0.72 0.13 -0.55 8.40 8.62 1ugvA1 ALA 15 HA 0.13 0.22 0.70 -0.75 4.34 4.64 1ugvA1 ALA 15 HB3 0.11 0.01 -0.05 -0.04 1.41 1.44 1ugvA1 LEU 16 H -0.00 0.56 -0.04 -0.55 8.37 8.33 1ugvA1 LEU 16 HA -0.27 0.08 0.44 -0.75 4.35 3.84 1ugvA1 LEU 16 HB2 -0.19 -0.04 -0.06 -0.04 1.64 1.32 1ugvA1 LEU 16 HB3 -0.81 -0.01 -0.07 -0.04 1.64 0.72 1ugvA1 LEU 16 HG -0.06 -0.04 -0.50 -0.04 1.64 0.99 1ugvA1 LEU 16 HD13 0.06 -0.01 -0.14 -0.04 0.93 0.80 1ugvA1 LEU 16 HD23 -0.13 -0.01 -0.13 -0.04 0.89 0.59 1ugvA1 TYR 17 H -0.28 0.22 0.10 -0.55 8.29 7.78 1ugvA1 TYR 17 HA -0.16 0.18 0.93 -0.75 4.56 4.76 1ugvA1 TYR 17 HB2 -1.78 0.01 -0.01 -0.04 3.06 1.25 1ugvA1 TYR 17 HB3 -0.32 0.03 0.07 -0.04 2.98 2.72 1ugvA1 TYR 17 HD2 -0.39 -0.01 0.04 -0.04 7.15 6.75 1ugvA1 TYR 17 HE2 -0.06 0.03 -0.03 -0.04 6.85 6.74 1ugvA1 ALA 18 H 0.08 0.14 0.18 -0.55 8.40 8.26 1ugvA1 ALA 18 HA 0.16 0.11 0.57 -0.75 4.34 4.42 1ugvA1 ALA 18 HB3 0.07 -0.03 0.19 -0.04 1.41 1.60 1ugvA1 CYS 19 H -0.13 0.39 0.35 -0.55 8.50 8.56 1ugvA1 CYS 19 HA 0.10 0.18 0.99 -0.75 4.58 5.09 1ugvA1 CYS 19 HB2 0.14 0.08 -0.01 -0.04 2.97 3.13 1ugvA1 CYS 19 HB3 -0.48 0.01 0.15 -0.04 2.97 2.61 1ugvA1 LYS 20 H -0.04 0.17 0.04 -0.55 8.42 8.04 1ugvA1 LYS 20 HA -0.06 0.20 0.91 -0.75 4.32 4.62 1ugvA1 LYS 20 HB2 -0.01 -0.00 -0.02 -0.04 1.87 1.79 1ugvA1 LYS 20 HB3 -0.01 -0.03 0.14 -0.04 1.79 1.85 1ugvA1 LYS 20 HG2 -0.02 0.14 -0.05 -0.04 1.46 1.50 1ugvA1 LYS 20 HG3 -0.01 0.00 0.00 -0.04 1.46 1.42 1ugvA1 LYS 20 HD2 -0.01 -0.04 0.03 -0.04 1.69 1.63 1ugvA1 LYS 20 HD3 -0.00 0.01 -0.01 -0.04 1.68 1.64 1ugvA1 LYS 20 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.93 1ugvA1 LYS 20 HE3 0.00 -0.02 -0.00 -0.04 2.99 2.93 1ugvA1 ALA 21 H -0.12 0.21 -0.29 -0.55 8.40 7.66 1ugvA1 ALA 21 HA -0.03 -0.10 0.28 -0.75 4.34 3.74 1ugvA1 ALA 21 HB3 -0.02 0.07 -0.35 -0.04 1.41 1.07 1ugvA1 GLU 22 H 0.01 -0.07 0.20 -0.55 8.60 8.19 1ugvA1 GLU 22 HA 0.00 0.28 0.93 -0.75 4.29 4.76 1ugvA1 GLU 22 HB2 0.00 0.00 0.11 -0.04 2.09 2.16 1ugvA1 GLU 22 HB3 -0.00 0.08 0.05 -0.04 1.99 2.07 1ugvA1 GLU 22 HG2 0.02 -0.12 -0.00 -0.04 2.34 2.20 1ugvA1 GLU 22 HG3 0.00 -0.02 -0.18 -0.04 2.34 2.11 1ugvA1 HIS 23 H 0.06 -0.09 0.10 -0.55 8.41 7.93 1ugvA1 HIS 23 HA -0.05 0.21 0.80 -0.75 4.63 4.84 1ugvA1 HIS 23 HB2 -0.08 0.05 0.06 -0.04 3.26 3.25 1ugvA1 HIS 23 HB3 -0.11 -0.06 0.07 -0.04 3.20 3.06 1ugvA1 HIS 23 HD2 -0.17 0.03 -0.00 -0.04 6.97 6.79 1ugvA1 HIS 23 HE1 -0.05 0.08 0.07 -0.04 7.75 7.81 1ugvA1 ASP 24 H -0.27 0.10 0.16 -0.55 8.40 7.84 1ugvA1 ASP 24 HA -0.13 0.17 0.34 -0.75 4.63 4.26 1ugvA1 ASP 24 HB2 -0.11 0.03 0.12 -0.04 2.71 2.72 1ugvA1 ASP 24 HB3 -0.33 -0.13 0.20 -0.04 2.70 2.39 1ugvA1 SER 25 H -1.06 -0.01 0.01 -0.55 8.46 6.85 1ugvA1 SER 25 HA -0.20 0.12 0.38 -0.75 4.49 4.03 1ugvA1 SER 25 HB2 -0.30 -0.01 0.12 -0.04 3.95 3.72 1ugvA1 SER 25 HB3 -0.18 -0.05 0.02 -0.04 3.93 3.67 1ugvA1 GLU 26 H -0.22 -0.14 -0.54 -0.55 8.60 7.15 1ugvA1 GLU 26 HA -0.05 0.10 0.56 -0.75 4.29 4.14 1ugvA1 GLU 26 HB2 -0.02 -0.03 0.04 -0.04 2.09 2.03 1ugvA1 GLU 26 HB3 0.00 0.05 0.09 -0.04 1.99 2.09 1ugvA1 GLU 26 HG2 -0.24 0.07 -0.02 -0.04 2.34 2.11 1ugvA1 GLU 26 HG3 -0.14 -0.11 -0.02 -0.04 2.34 2.04 1ugvA1 LEU 27 H 0.12 0.29 0.28 -0.55 8.37 8.52 1ugvA1 LEU 27 HA 0.08 0.28 0.92 -0.75 4.35 4.87 1ugvA1 LEU 27 HB2 0.38 -0.08 -0.07 -0.04 1.64 1.83 1ugvA1 LEU 27 HB3 0.28 0.03 -0.02 -0.04 1.64 1.90 1ugvA1 LEU 27 HG 0.07 -0.05 -0.36 -0.04 1.64 1.26 1ugvA1 LEU 27 HD13 0.10 -0.04 -0.21 -0.04 0.93 0.74 1ugvA1 LEU 27 HD23 0.05 0.09 -0.34 -0.04 0.89 0.65 1ugvA1 SER 28 H 0.11 0.26 0.15 -0.55 8.46 8.43 1ugvA1 SER 28 HA -0.25 0.12 1.08 -0.75 4.49 4.69 1ugvA1 SER 28 HB2 -0.05 0.07 0.15 -0.04 3.95 4.07 1ugvA1 SER 28 HB3 -0.03 0.05 -0.02 -0.04 3.93 3.90 1ugvA1 PHE 29 H -0.52 0.41 0.36 -0.55 8.34 8.04 1ugvA1 PHE 29 HA 0.02 0.14 0.58 -0.75 4.62 4.61 1ugvA1 PHE 29 HB2 -0.07 -0.01 0.05 -0.04 3.15 3.08 1ugvA1 PHE 29 HB3 0.01 0.12 -0.12 -0.04 3.06 3.02 1ugvA1 PHE 29 HD2 0.27 0.01 -0.50 -0.04 7.28 7.02 1ugvA1 PHE 29 HE2 0.30 0.09 -0.04 -0.04 7.38 7.68 1ugvA1 PHE 29 HZ 0.24 -0.03 -0.01 -0.04 7.32 7.48 1ugvA1 THR 30 H 0.16 0.20 0.16 -0.55 8.28 8.25 1ugvA1 THR 30 HA 0.11 0.08 0.99 -0.75 4.39 4.82 1ugvA1 THR 30 HB 0.04 0.06 0.05 -0.04 4.32 4.42 1ugvA1 THR 30 HG23 0.04 -0.01 -0.17 -0.04 1.22 1.04 1ugvA1 ALA 31 H 0.08 0.03 0.02 -0.55 8.40 7.98 1ugvA1 ALA 31 HA 0.04 0.07 -0.12 -0.75 4.34 3.58 1ugvA1 ALA 31 HB3 -0.05 0.05 -0.03 -0.04 1.41 1.35 1ugvA1 GLY 32 H -0.05 0.99 0.25 -0.55 8.43 9.08 1ugvA1 GLY 32 HA2 -0.07 -0.01 0.30 -0.51 4.01 3.73 1ugvA1 GLY 32 HA3 -0.05 0.13 0.65 -0.51 4.01 4.23 1ugvA1 THR 33 H -0.06 0.47 -0.14 -0.55 8.28 8.01 1ugvA1 THR 33 HA -0.18 0.02 0.49 -0.75 4.39 3.96 1ugvA1 THR 33 HB -0.16 -0.02 0.11 -0.04 4.32 4.21 1ugvA1 THR 33 HG23 -0.66 -0.01 -0.13 -0.04 1.22 0.38 1ugvA1 VAL 34 H -0.23 0.14 0.26 -0.55 8.24 7.86 1ugvA1 VAL 34 HA -0.19 0.30 1.01 -0.75 4.13 4.49 1ugvA1 VAL 34 HB -0.11 -0.05 0.19 -0.04 2.12 2.11 1ugvA1 VAL 34 HG13 -0.04 -0.02 -0.10 -0.04 0.97 0.77 1ugvA1 VAL 34 HG23 -0.07 0.01 -0.05 -0.04 0.95 0.80 1ugvA1 PHE 35 H 0.05 0.73 0.37 -0.55 8.34 8.94 1ugvA1 PHE 35 HA -0.10 0.16 0.74 -0.75 4.62 4.66 1ugvA1 PHE 35 HB2 -0.18 -0.15 -0.01 -0.04 3.15 2.77 1ugvA1 PHE 35 HB3 -0.13 0.01 -0.10 -0.04 3.06 2.80 1ugvA1 PHE 35 HD2 -0.22 0.04 -0.25 -0.04 7.28 6.82 1ugvA1 PHE 35 HE2 -0.48 -0.00 -0.22 -0.04 7.38 6.64 1ugvA1 PHE 35 HZ -3.96 0.00 -0.17 -0.04 7.32 3.15 1ugvA1 ASP 36 H 0.08 0.37 0.19 -0.55 8.40 8.49 1ugvA1 ASP 36 HA 0.03 0.19 0.93 -0.75 4.63 5.01 1ugvA1 ASP 36 HB2 -0.00 0.21 0.28 -0.04 2.71 3.15 1ugvA1 ASP 36 HB3 -0.04 0.00 0.01 -0.04 2.70 2.62 1ugvA1 ASN 37 H 0.03 0.19 0.17 -0.55 8.53 8.37 1ugvA1 ASN 37 HA 0.10 0.01 0.49 -0.75 4.76 4.61 1ugvA1 ASN 37 HB2 -0.34 -0.04 -0.05 -0.04 2.88 2.41 1ugvA1 ASN 37 HB3 -0.11 0.05 0.17 -0.04 2.79 2.86 1ugvA1 ASN 37 HD21 -0.50 -0.01 -0.02 -0.04 7.03 6.46 1ugvA1 ASN 37 HD22 -0.32 -0.00 -0.01 -0.04 7.74 7.37 1ugvA1 VAL 38 H 0.11 0.48 -0.01 -0.55 8.24 8.27 1ugvA1 VAL 38 HA -0.02 0.15 0.67 -0.75 4.13 4.18 1ugvA1 VAL 38 HB -0.02 -0.03 -0.27 -0.04 2.12 1.76 1ugvA1 VAL 38 HG13 -0.34 -0.01 -0.33 -0.04 0.97 0.25 1ugvA1 VAL 38 HG23 -0.07 0.01 -0.31 -0.04 0.95 0.54 1ugvA1 HIS 39 H -0.08 0.30 0.01 -0.55 8.41 8.10 1ugvA1 HIS 39 HA 0.17 0.14 0.66 -0.75 4.63 4.85 1ugvA1 HIS 39 HB2 0.09 0.01 0.10 -0.04 3.26 3.42 1ugvA1 HIS 39 HB3 0.10 -0.02 -0.32 -0.04 3.20 2.91 1ugvA1 HIS 39 HD2 0.04 0.04 -0.01 -0.04 6.97 6.99 1ugvA1 HIS 39 HE1 0.04 -0.04 -0.13 -0.04 7.75 7.58 1ugvA1 PRO 40 HA 0.10 -0.01 0.67 -0.51 4.44 4.68 1ugvA1 PRO 40 HB2 0.13 0.15 0.08 -0.04 2.28 2.61 1ugvA1 PRO 40 HB3 0.11 -0.05 0.10 -0.04 2.02 2.14 1ugvA1 PRO 40 HG2 0.15 0.06 0.13 -0.04 2.03 2.33 1ugvA1 PRO 40 HG3 0.10 0.02 0.09 -0.04 2.03 2.20 1ugvA1 PRO 40 HD2 0.35 0.13 0.19 -0.04 3.68 4.30 1ugvA1 PRO 40 HD3 0.22 0.11 0.20 -0.04 3.65 4.14 1ugvA1 SER 41 H 0.03 0.37 0.62 -0.55 8.46 8.93 1ugvA1 SER 41 HA 0.05 0.06 0.37 -0.75 4.49 4.22 1ugvA1 SER 41 HB2 0.02 -0.09 -0.45 -0.04 3.95 3.39 1ugvA1 SER 41 HB3 0.13 -0.00 -0.09 -0.04 3.93 3.93 1ugvA1 GLN 42 H 0.09 0.07 0.13 -0.55 8.47 8.21 1ugvA1 GLN 42 HA 0.09 0.13 0.41 -0.75 4.36 4.23 1ugvA1 GLN 42 HB2 0.05 -0.06 0.13 -0.04 2.15 2.23 1ugvA1 GLN 42 HB3 0.04 0.00 -0.03 -0.04 2.02 1.99 1ugvA1 GLN 42 HG2 0.08 0.03 0.03 -0.04 2.40 2.50 1ugvA1 GLN 42 HG3 0.04 -0.01 0.03 -0.04 2.39 2.41 1ugvA1 GLN 42 HE21 0.03 -0.02 0.00 -0.04 6.97 6.94 1ugvA1 GLN 42 HE22 0.03 -0.01 0.01 -0.04 7.69 7.68 1ugvA1 GLU 43 H 0.09 -0.07 -0.25 -0.55 8.60 7.82 1ugvA1 GLU 43 HA 0.10 0.15 0.51 -0.75 4.29 4.30 1ugvA1 GLU 43 HB2 0.06 -0.09 -0.04 -0.04 2.09 1.98 1ugvA1 GLU 43 HB3 0.27 0.12 -0.11 -0.04 1.99 2.22 1ugvA1 GLU 43 HG2 -0.19 -0.03 -0.04 -0.04 2.34 2.04 1ugvA1 GLU 43 HG3 -0.00 0.06 -0.00 -0.04 2.34 2.35 1ugvA1 PRO 44 HA 0.10 0.09 0.55 -0.51 4.44 4.67 1ugvA1 PRO 44 HB2 0.07 0.01 -0.00 -0.04 2.28 2.32 1ugvA1 PRO 44 HB3 0.07 0.05 0.09 -0.04 2.02 2.19 1ugvA1 PRO 44 HG2 0.13 0.01 0.09 -0.04 2.03 2.23 1ugvA1 PRO 44 HG3 0.08 0.05 0.09 -0.04 2.03 2.21 1ugvA1 PRO 44 HD2 0.22 0.05 0.16 -0.04 3.68 4.07 1ugvA1 PRO 44 HD3 0.11 0.18 0.22 -0.04 3.65 4.12 1ugvA1 GLY 45 H 0.04 0.18 0.18 -0.55 8.43 8.28 1ugvA1 GLY 45 HA2 -0.08 0.00 0.32 -0.51 4.01 3.74 1ugvA1 GLY 45 HA3 -0.20 0.07 0.44 -0.51 4.01 3.82 1ugvA1 TRP 46 H 0.15 0.37 -0.16 -0.55 7.97 7.78 1ugvA1 TRP 46 HA -0.01 0.14 0.94 -0.75 4.62 4.94 1ugvA1 TRP 46 HB2 -0.00 0.00 -0.24 -0.04 3.23 2.95 1ugvA1 TRP 46 HB3 -0.02 -0.04 -0.10 -0.04 3.23 3.03 1ugvA1 TRP 46 HD1 0.00 0.10 -0.36 -0.04 7.22 6.92 1ugvA1 TRP 46 HE1 -0.01 -0.01 -0.06 -0.04 10.20 10.08 1ugvA1 TRP 46 HE3 -0.02 0.07 -0.57 -0.04 7.59 7.03 1ugvA1 TRP 46 HZ2 -0.03 0.00 -0.03 -0.04 7.44 7.33 1ugvA1 TRP 46 HZ3 -0.02 0.02 -0.19 -0.04 7.13 6.89 1ugvA1 TRP 46 HH2 -0.07 -0.01 -0.04 -0.04 7.19 7.03 1ugvA1 LEU 47 H 0.11 0.86 0.32 -0.55 8.37 9.11 1ugvA1 LEU 47 HA -0.01 0.05 1.05 -0.75 4.35 4.68 1ugvA1 LEU 47 HB2 -0.15 -0.04 -0.07 -0.04 1.64 1.34 1ugvA1 LEU 47 HB3 -0.12 0.06 -0.07 -0.04 1.64 1.47 1ugvA1 LEU 47 HG -0.00 -0.10 -0.17 -0.04 1.64 1.33 1ugvA1 LEU 47 HD13 -0.11 0.01 -0.18 -0.04 0.93 0.61 1ugvA1 LEU 47 HD23 0.16 0.01 -0.27 -0.04 0.89 0.76 1ugvA1 GLU 48 H -0.36 0.92 0.32 -0.55 8.60 8.93 1ugvA1 GLU 48 HA -0.13 0.39 1.23 -0.75 4.29 5.03 1ugvA1 GLU 48 HB2 -0.18 -0.18 -0.01 -0.04 2.09 1.68 1ugvA1 GLU 48 HB3 -0.76 0.01 0.10 -0.04 1.99 1.30 1ugvA1 GLU 48 HG2 -0.03 0.01 -0.08 -0.04 2.34 2.21 1ugvA1 GLU 48 HG3 -0.06 0.34 0.05 -0.04 2.34 2.64 1ugvA1 GLY 49 H -0.13 0.17 0.08 -0.55 8.43 8.01 1ugvA1 GLY 49 HA2 -0.04 0.57 1.06 -0.51 4.01 5.10 1ugvA1 GLY 49 HA3 -0.08 -0.12 0.26 -0.51 4.01 3.56 1ugvA1 THR 50 H 0.03 0.65 0.20 -0.55 8.28 8.60 1ugvA1 THR 50 HA 0.03 0.35 0.85 -0.75 4.39 4.87 1ugvA1 THR 50 HB -0.03 -0.01 0.07 -0.04 4.32 4.31 1ugvA1 THR 50 HG23 -0.01 -0.06 -0.29 -0.04 1.22 0.82 1ugvA1 LEU 51 H 0.09 0.80 0.18 -0.55 8.37 8.89 1ugvA1 LEU 51 HA 0.05 0.05 0.92 -0.75 4.35 4.62 1ugvA1 LEU 51 HB2 0.33 -0.08 -0.06 -0.04 1.64 1.79 1ugvA1 LEU 51 HB3 0.19 0.09 0.12 -0.04 1.64 1.99 1ugvA1 LEU 51 HG 0.04 0.04 -0.20 -0.04 1.64 1.49 1ugvA1 LEU 51 HD13 -0.23 -0.03 -0.06 -0.04 0.93 0.57 1ugvA1 LEU 51 HD23 0.27 -0.01 -0.05 -0.04 0.89 1.05 1ugvA1 ASN 52 H -0.00 0.17 0.13 -0.55 8.53 8.28 1ugvA1 ASN 52 HA -0.01 -0.00 0.36 -0.75 4.76 4.36 1ugvA1 ASN 52 HB2 0.02 0.25 -0.05 -0.04 2.88 3.06 1ugvA1 ASN 52 HB3 0.00 0.01 0.15 -0.04 2.79 2.91 1ugvA1 ASN 52 HD21 0.01 0.07 -0.16 -0.04 7.03 6.91 1ugvA1 ASN 52 HD22 -0.02 -0.01 -0.02 -0.04 7.74 7.65 1ugvA1 GLY 53 H -0.00 0.08 -0.04 -0.55 8.43 7.91 1ugvA1 GLY 53 HA2 -0.01 -0.01 0.20 -0.51 4.01 3.68 1ugvA1 GLY 53 HA3 -0.00 0.03 0.30 -0.51 4.01 3.83 1ugvA1 LYS 54 H 0.01 -0.05 -0.91 -0.55 8.42 6.92 1ugvA1 LYS 54 HA 0.01 0.07 0.72 -0.75 4.32 4.36 1ugvA1 LYS 54 HB2 0.01 0.16 -0.16 -0.04 1.87 1.85 1ugvA1 LYS 54 HB3 0.04 0.15 0.08 -0.04 1.79 2.01 1ugvA1 LYS 54 HG2 0.01 0.07 -0.13 -0.04 1.46 1.36 1ugvA1 LYS 54 HG3 0.00 -0.04 0.08 -0.04 1.46 1.47 1ugvA1 LYS 54 HD2 0.01 -0.05 0.02 -0.04 1.69 1.63 1ugvA1 LYS 54 HD3 0.03 -0.01 0.01 -0.04 1.68 1.67 1ugvA1 LYS 54 HE2 0.01 0.04 -0.01 -0.04 2.99 2.99 1ugvA1 LYS 54 HE3 -0.01 0.04 -0.02 -0.04 2.99 2.95 1ugvA1 THR 55 H 0.00 0.16 0.11 -0.55 8.28 8.01 1ugvA1 THR 55 HA 0.01 0.35 1.11 -0.75 4.39 5.11 1ugvA1 THR 55 HB 0.00 -0.05 0.08 -0.04 4.32 4.31 1ugvA1 THR 55 HG23 0.01 0.02 -0.06 -0.04 1.22 1.15 1ugvA1 GLY 56 H -0.00 0.37 0.28 -0.55 8.43 8.53 1ugvA1 GLY 56 HA2 -0.04 -0.00 0.57 -0.51 4.01 4.03 1ugvA1 GLY 56 HA3 -0.01 0.23 0.34 -0.51 4.01 4.06 1ugvA1 LEU 57 H -0.06 0.68 0.14 -0.55 8.37 8.58 1ugvA1 LEU 57 HA 0.01 0.21 0.85 -0.75 4.35 4.67 1ugvA1 LEU 57 HB2 -0.24 -0.09 -0.09 -0.04 1.64 1.18 1ugvA1 LEU 57 HB3 -0.21 -0.01 -0.06 -0.04 1.64 1.32 1ugvA1 LEU 57 HG -0.12 0.02 -0.13 -0.04 1.64 1.37 1ugvA1 LEU 57 HD13 -0.29 -0.02 -0.08 -0.04 0.93 0.50 1ugvA1 LEU 57 HD23 -0.04 0.02 -0.15 -0.04 0.89 0.68 1ugvA1 ILE 58 H 0.20 0.71 0.38 -0.55 8.25 8.98 1ugvA1 ILE 58 HA 0.33 0.20 0.93 -0.75 4.18 4.89 1ugvA1 ILE 58 HB -0.21 -0.05 -0.05 -0.04 1.89 1.54 1ugvA1 ILE 58 HG12 0.02 0.03 -0.19 -0.04 1.49 1.31 1ugvA1 ILE 58 HG13 0.03 -0.00 -0.94 -0.04 1.21 0.25 1ugvA1 ILE 58 HG23 -0.32 0.01 -0.19 -0.04 0.93 0.39 1ugvA1 ILE 58 HD13 -0.43 -0.02 -0.21 -0.04 0.88 0.18 1ugvA1 PRO 59 HA -0.84 0.20 0.68 -0.51 4.44 3.96 1ugvA1 PRO 59 HB2 -0.22 -0.04 -0.04 -0.04 2.28 1.93 1ugvA1 PRO 59 HB3 -0.63 0.09 0.08 -0.04 2.02 1.52 1ugvA1 PRO 59 HG2 0.13 0.04 0.07 -0.04 2.03 2.24 1ugvA1 PRO 59 HG3 -0.01 0.06 0.06 -0.04 2.03 2.11 1ugvA1 PRO 59 HD2 0.46 0.12 0.15 -0.04 3.68 4.37 1ugvA1 PRO 59 HD3 0.43 0.20 0.21 -0.04 3.65 4.46 1ugvA1 GLU 60 H -0.37 0.50 0.19 -0.55 8.60 8.38 1ugvA1 GLU 60 HA -0.06 0.06 0.32 -0.75 4.29 3.86 1ugvA1 GLU 60 HB2 -0.02 -0.02 -0.10 -0.04 2.09 1.91 1ugvA1 GLU 60 HB3 -0.15 0.08 -0.01 -0.04 1.99 1.87 1ugvA1 GLU 60 HG2 -0.01 0.04 -0.19 -0.04 2.34 2.14 1ugvA1 GLU 60 HG3 0.07 -0.00 0.07 -0.04 2.34 2.44 1ugvA1 ASN 61 H -0.18 0.09 -0.34 -0.55 8.53 7.56 1ugvA1 ASN 61 HA 0.04 0.20 0.63 -0.75 4.76 4.88 1ugvA1 ASN 61 HB2 -0.05 0.00 0.03 -0.04 2.88 2.81 1ugvA1 ASN 61 HB3 0.02 0.04 0.17 -0.04 2.79 2.98 1ugvA1 ASN 61 HD21 -0.34 -0.02 0.06 -0.04 7.03 6.70 1ugvA1 ASN 61 HD22 -0.24 0.05 0.05 -0.04 7.74 7.55 1ugvA1 TYR 62 H 0.14 0.28 -0.69 -0.55 8.29 7.47 1ugvA1 TYR 62 HA 0.30 0.13 0.77 -0.75 4.56 5.01 1ugvA1 TYR 62 HB2 0.08 -0.09 -0.09 -0.04 3.06 2.93 1ugvA1 TYR 62 HB3 0.30 0.01 0.08 -0.04 2.98 3.33 1ugvA1 TYR 62 HD2 0.17 0.14 -0.08 -0.04 7.15 7.33 1ugvA1 TYR 62 HE2 -0.06 0.04 -0.49 -0.04 6.85 6.29 1ugvA1 VAL 63 H 0.08 0.29 -0.00 -0.55 8.24 8.05 1ugvA1 VAL 63 HA 0.02 0.24 0.91 -0.75 4.13 4.54 1ugvA1 VAL 63 HB -0.25 -0.13 -0.12 -0.04 2.12 1.58 1ugvA1 VAL 63 HG13 -0.28 0.04 -0.37 -0.04 0.97 0.32 1ugvA1 VAL 63 HG23 -0.14 0.07 -0.09 -0.04 0.95 0.75 1ugvA1 GLU 64 H -0.07 0.17 0.09 -0.55 8.60 8.24 1ugvA1 GLU 64 HA 0.06 0.12 0.74 -0.75 4.29 4.46 1ugvA1 GLU 64 HB2 -0.00 0.06 -0.07 -0.04 2.09 2.04 1ugvA1 GLU 64 HB3 -0.03 0.04 -0.02 -0.04 1.99 1.94 1ugvA1 GLU 64 HG2 0.01 -0.06 -0.04 -0.04 2.34 2.21 1ugvA1 GLU 64 HG3 0.05 0.14 -0.19 -0.04 2.34 2.31 1ugvA1 PHE 65 H 0.22 0.13 0.04 -0.55 8.34 8.18 1ugvA1 PHE 65 HA 0.02 0.03 0.53 -0.75 4.62 4.44 1ugvA1 PHE 65 HB2 0.01 -0.03 0.08 -0.04 3.15 3.18 1ugvA1 PHE 65 HB3 0.02 0.10 -0.06 -0.04 3.06 3.07 1ugvA1 PHE 65 HD2 0.01 0.05 -0.02 -0.04 7.28 7.28 1ugvA1 PHE 65 HE2 0.01 0.06 -0.15 -0.04 7.38 7.26 1ugvA1 PHE 65 HZ 0.00 -0.02 -0.24 -0.04 7.32 7.02 1ugvA1 LEU 66 H 0.11 0.45 0.36 -0.55 8.37 8.74 1ugvA1 LEU 66 HA 0.06 0.12 0.91 -0.75 4.35 4.69 1ugvA1 LEU 66 HB2 0.04 -0.00 0.05 -0.04 1.64 1.69 1ugvA1 LEU 66 HB3 0.03 0.01 0.04 -0.04 1.64 1.67 1ugvA1 LEU 66 HG 0.01 0.02 -0.05 -0.04 1.64 1.58 1ugvA1 LEU 66 HD13 -0.00 -0.02 -0.30 -0.04 0.93 0.57 1ugvA1 LEU 66 HD23 -0.01 0.01 -0.05 -0.04 0.89 0.80 1ugvA1 SER 67 H 0.04 0.06 0.18 -0.55 8.46 8.19 1ugvA1 SER 67 HA 0.05 0.22 0.97 -0.75 4.49 4.97 1ugvA1 SER 67 HB2 0.04 0.02 -0.15 -0.04 3.95 3.83 1ugvA1 SER 67 HB3 0.03 -0.06 0.09 -0.04 3.93 3.95 1ugvA1 GLY 68 H 0.02 0.01 0.17 -0.55 8.43 8.09 1ugvA1 GLY 68 HA2 0.01 0.17 0.62 -0.51 4.01 4.31 1ugvA1 GLY 68 HA3 0.01 0.04 0.31 -0.51 4.01 3.86 1ugvA1 PRO 69 HA 0.01 0.02 0.54 -0.51 4.44 4.49 1ugvA1 PRO 69 HB2 0.00 0.05 0.00 -0.04 2.28 2.29 1ugvA1 PRO 69 HB3 0.00 0.03 0.07 -0.04 2.02 2.09 1ugvA1 PRO 69 HG2 0.00 0.03 0.12 -0.04 2.03 2.15 1ugvA1 PRO 69 HG3 0.00 0.05 0.10 -0.04 2.03 2.14 1ugvA1 PRO 69 HD2 0.01 0.08 0.22 -0.04 3.68 3.94 1ugvA1 PRO 69 HD3 0.01 0.16 0.25 -0.04 3.65 4.02 1ugvA1 SER 70 H 0.00 0.03 0.14 -0.55 8.46 8.08 1ugvA1 SER 70 HA -0.00 0.12 0.61 -0.75 4.49 4.46 1ugvA1 SER 70 HB2 0.00 -0.01 -0.39 -0.04 3.95 3.52 1ugvA1 SER 70 HB3 -0.01 -0.03 0.02 -0.04 3.93 3.88 1ugvA1 SER 71 H -0.01 0.07 0.14 -0.55 8.46 8.11 1ugvA1 SER 71 HA -0.01 0.04 0.36 -0.75 4.49 4.11 1ugvA1 SER 71 HB2 -0.01 -0.01 -0.43 -0.04 3.95 3.45 1ugvA1 SER 71 HB3 -0.01 0.07 0.05 -0.04 3.93 4.00 1ugvA1 GLY 72 H -0.02 0.15 0.06 -0.55 8.43 8.07 1ugvA1 GLY 72 HA2 -0.02 0.04 0.19 -0.51 4.01 3.71 1ugvA1 GLY 72 HA3 -0.02 0.25 0.55 -0.51 4.01 4.29