============================================================================= 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 -0.539 -11.192 12.040 -99.200 -91.000 TYR 17 0.840 -0.553 0.855 -10.674 -99.200 -91.000 HIS 23 0.900 -6.388 10.563 5.537 -99.200 -91.000 PHE 29 1.000 2.082 2.308 -0.787 -99.200 -91.000 PHE 35 1.000 2.245 -1.706 1.351 -99.200 -91.000 HIS 39 0.900 -6.959 -5.201 8.722 -99.200 -91.000 TRP 46 1.040 -9.543 3.843 0.999 -99.200 -91.000 TRP6 46 1.020 -7.505 4.723 0.234 -99.200 -91.000 TYR 62 0.840 -1.461 3.552 -6.364 -99.200 -91.000 PHE 65 1.000 -4.742 -8.484 0.129 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ugvA7 GLY 1 HA2 0.00 -0.07 0.19 -0.51 4.01 3.62 1ugvA7 GLY 1 HA3 0.00 -0.04 0.11 -0.51 4.01 3.57 1ugvA7 SER 2 H 0.00 0.17 0.01 -0.55 8.46 8.10 1ugvA7 SER 2 HA 0.00 0.13 0.71 -0.75 4.49 4.57 1ugvA7 SER 2 HB2 -0.00 -0.03 -0.14 -0.04 3.95 3.74 1ugvA7 SER 2 HB3 -0.00 -0.03 -0.09 -0.04 3.93 3.77 1ugvA7 SER 3 H 0.00 0.18 0.09 -0.55 8.46 8.19 1ugvA7 SER 3 HA 0.00 0.19 0.90 -0.75 4.49 4.82 1ugvA7 SER 3 HB2 0.00 0.01 0.06 -0.04 3.95 3.98 1ugvA7 SER 3 HB3 0.00 -0.01 0.01 -0.04 3.93 3.89 1ugvA7 GLY 4 H 0.00 0.18 0.17 -0.55 8.43 8.23 1ugvA7 GLY 4 HA2 0.01 0.02 0.30 -0.51 4.01 3.83 1ugvA7 GLY 4 HA3 0.00 0.15 0.83 -0.51 4.01 4.49 1ugvA7 SER 5 H 0.00 0.24 -0.01 -0.55 8.46 8.14 1ugvA7 SER 5 HA -0.00 -0.02 0.37 -0.75 4.49 4.08 1ugvA7 SER 5 HB2 -0.01 -0.04 -0.08 -0.04 3.95 3.78 1ugvA7 SER 5 HB3 -0.01 0.15 0.09 -0.04 3.93 4.13 1ugvA7 SER 6 H -0.00 0.10 0.06 -0.55 8.46 8.07 1ugvA7 SER 6 HA -0.00 0.04 0.37 -0.75 4.49 4.15 1ugvA7 SER 6 HB2 -0.01 -0.10 0.14 -0.04 3.95 3.94 1ugvA7 SER 6 HB3 -0.00 0.02 0.02 -0.04 3.93 3.93 1ugvA7 GLY 7 H -0.01 -0.05 -0.10 -0.55 8.43 7.72 1ugvA7 GLY 7 HA2 -0.01 -0.01 0.31 -0.51 4.01 3.79 1ugvA7 GLY 7 HA3 -0.02 -0.00 0.24 -0.51 4.01 3.72 1ugvA7 THR 8 H -0.01 0.04 0.17 -0.55 8.28 7.93 1ugvA7 THR 8 HA 0.00 0.24 0.89 -0.75 4.39 4.77 1ugvA7 THR 8 HB 0.01 -0.03 0.09 -0.04 4.32 4.35 1ugvA7 THR 8 HG23 0.03 0.03 0.03 -0.04 1.22 1.27 1ugvA7 PRO 9 HA -0.12 0.07 0.45 -0.51 4.44 4.33 1ugvA7 PRO 9 HB2 0.15 -0.12 0.19 -0.04 2.28 2.47 1ugvA7 PRO 9 HB3 0.02 0.01 0.11 -0.04 2.02 2.12 1ugvA7 PRO 9 HG2 0.08 0.04 0.04 -0.04 2.03 2.15 1ugvA7 PRO 9 HG3 0.05 0.02 0.07 -0.04 2.03 2.13 1ugvA7 PRO 9 HD2 0.03 0.09 0.17 -0.04 3.68 3.94 1ugvA7 PRO 9 HD3 0.01 0.24 0.25 -0.04 3.65 4.12 1ugvA7 PHE 10 H 0.03 0.02 0.14 -0.55 8.34 7.97 1ugvA7 PHE 10 HA 0.04 0.04 0.36 -0.75 4.62 4.31 1ugvA7 PHE 10 HB2 0.04 -0.03 0.10 -0.04 3.15 3.22 1ugvA7 PHE 10 HB3 0.06 -0.02 0.22 -0.04 3.06 3.28 1ugvA7 PHE 10 HD2 0.04 0.00 0.08 -0.04 7.28 7.36 1ugvA7 PHE 10 HE2 0.02 0.01 0.01 -0.04 7.38 7.37 1ugvA7 PHE 10 HZ 0.01 0.00 0.00 -0.04 7.32 7.30 1ugvA7 ARG 11 H 0.27 0.09 0.25 -0.55 8.46 8.51 1ugvA7 ARG 11 HA 0.14 0.28 0.78 -0.75 4.34 4.79 1ugvA7 ARG 11 HB2 0.21 0.02 0.20 -0.04 1.90 2.29 1ugvA7 ARG 11 HB3 0.30 -0.03 0.03 -0.04 1.80 2.06 1ugvA7 ARG 11 HG2 0.19 0.13 0.14 -0.04 1.67 2.09 1ugvA7 ARG 11 HG3 0.11 0.05 0.04 -0.04 1.67 1.84 1ugvA7 ARG 11 HD2 0.04 -0.02 0.02 -0.04 3.22 3.22 1ugvA7 ARG 11 HD3 0.10 -0.02 0.05 -0.04 3.22 3.30 1ugvA7 LYS 12 H 0.14 0.36 0.29 -0.55 8.42 8.66 1ugvA7 LYS 12 HA 0.07 0.22 0.94 -0.75 4.32 4.79 1ugvA7 LYS 12 HB2 0.06 -0.02 0.04 -0.04 1.87 1.91 1ugvA7 LYS 12 HB3 0.04 0.05 0.04 -0.04 1.79 1.88 1ugvA7 LYS 12 HG2 0.06 -0.03 0.11 -0.04 1.46 1.56 1ugvA7 LYS 12 HG3 0.10 -0.03 -0.72 -0.04 1.46 0.77 1ugvA7 LYS 12 HD2 0.03 -0.00 -0.10 -0.04 1.69 1.58 1ugvA7 LYS 12 HD3 0.06 -0.02 -0.09 -0.04 1.68 1.59 1ugvA7 LYS 12 HE2 0.06 0.01 -0.06 -0.04 2.99 2.97 1ugvA7 LYS 12 HE3 0.03 -0.03 -0.06 -0.04 2.99 2.90 1ugvA7 ALA 13 H 0.03 0.38 0.27 -0.55 8.40 8.53 1ugvA7 ALA 13 HA -0.12 0.17 0.85 -0.75 4.34 4.48 1ugvA7 ALA 13 HB3 -0.54 -0.00 -0.12 -0.04 1.41 0.71 1ugvA7 LYS 14 H -0.04 0.23 -0.06 -0.55 8.42 7.99 1ugvA7 LYS 14 HA 0.00 0.33 0.91 -0.75 4.32 4.81 1ugvA7 LYS 14 HB2 -0.02 0.00 -0.16 -0.04 1.87 1.64 1ugvA7 LYS 14 HB3 -0.01 0.12 0.02 -0.04 1.79 1.88 1ugvA7 LYS 14 HG2 -0.04 0.01 -0.25 -0.04 1.46 1.14 1ugvA7 LYS 14 HG3 -0.04 0.01 -0.18 -0.04 1.46 1.20 1ugvA7 LYS 14 HD2 -0.04 -0.06 -0.29 -0.04 1.69 1.26 1ugvA7 LYS 14 HD3 -0.06 0.09 -0.23 -0.04 1.68 1.44 1ugvA7 LYS 14 HE2 -0.04 -0.00 -0.06 -0.04 2.99 2.85 1ugvA7 LYS 14 HE3 -0.03 -0.00 -0.07 -0.04 2.99 2.85 1ugvA7 ALA 15 H -0.00 0.64 0.20 -0.55 8.40 8.70 1ugvA7 ALA 15 HA 0.14 0.25 0.74 -0.75 4.34 4.71 1ugvA7 ALA 15 HB3 0.16 0.02 -0.00 -0.04 1.41 1.54 1ugvA7 LEU 16 H 0.03 0.60 0.06 -0.55 8.37 8.52 1ugvA7 LEU 16 HA -0.22 0.09 0.55 -0.75 4.35 4.02 1ugvA7 LEU 16 HB2 -0.15 -0.03 -0.02 -0.04 1.64 1.40 1ugvA7 LEU 16 HB3 -0.62 -0.01 -0.04 -0.04 1.64 0.93 1ugvA7 LEU 16 HG -0.02 -0.03 -0.46 -0.04 1.64 1.09 1ugvA7 LEU 16 HD13 0.07 -0.00 -0.14 -0.04 0.93 0.82 1ugvA7 LEU 16 HD23 -0.09 -0.00 -0.16 -0.04 0.89 0.60 1ugvA7 TYR 17 H -0.20 0.18 0.14 -0.55 8.29 7.86 1ugvA7 TYR 17 HA -0.16 0.19 0.94 -0.75 4.56 4.78 1ugvA7 TYR 17 HB2 -2.00 0.01 -0.01 -0.04 3.06 1.02 1ugvA7 TYR 17 HB3 -0.37 0.03 0.10 -0.04 2.98 2.69 1ugvA7 TYR 17 HD2 -0.37 -0.03 0.05 -0.04 7.15 6.76 1ugvA7 TYR 17 HE2 -0.07 0.03 -0.02 -0.04 6.85 6.75 1ugvA7 ALA 18 H 0.09 0.16 0.19 -0.55 8.40 8.29 1ugvA7 ALA 18 HA 0.15 0.14 0.68 -0.75 4.34 4.55 1ugvA7 ALA 18 HB3 0.06 0.02 0.20 -0.04 1.41 1.65 1ugvA7 CYS 19 H -0.21 0.42 0.32 -0.55 8.50 8.47 1ugvA7 CYS 19 HA 0.04 0.19 0.92 -0.75 4.58 4.98 1ugvA7 CYS 19 HB2 0.06 0.07 -0.12 -0.04 2.97 2.94 1ugvA7 CYS 19 HB3 -0.43 -0.01 0.06 -0.04 2.97 2.55 1ugvA7 LYS 20 H -0.07 0.17 0.00 -0.55 8.42 7.98 1ugvA7 LYS 20 HA -0.08 0.19 0.90 -0.75 4.32 4.57 1ugvA7 LYS 20 HB2 -0.02 -0.00 -0.05 -0.04 1.87 1.75 1ugvA7 LYS 20 HB3 -0.02 0.01 0.07 -0.04 1.79 1.80 1ugvA7 LYS 20 HG2 -0.02 0.08 0.06 -0.04 1.46 1.53 1ugvA7 LYS 20 HG3 -0.02 -0.00 0.02 -0.04 1.46 1.41 1ugvA7 LYS 20 HD2 -0.01 -0.02 0.01 -0.04 1.69 1.63 1ugvA7 LYS 20 HD3 -0.01 0.02 0.01 -0.04 1.68 1.66 1ugvA7 LYS 20 HE2 -0.01 0.00 -0.02 -0.04 2.99 2.93 1ugvA7 LYS 20 HE3 -0.00 -0.01 -0.02 -0.04 2.99 2.91 1ugvA7 ALA 21 H -0.16 0.15 -0.39 -0.55 8.40 7.46 1ugvA7 ALA 21 HA -0.03 0.02 0.21 -0.75 4.34 3.79 1ugvA7 ALA 21 HB3 -0.03 0.08 -0.51 -0.04 1.41 0.91 1ugvA7 GLU 22 H 0.01 0.08 -0.02 -0.55 8.60 8.12 1ugvA7 GLU 22 HA 0.00 0.15 0.31 -0.75 4.29 4.01 1ugvA7 GLU 22 HB2 0.08 -0.04 0.06 -0.04 2.09 2.14 1ugvA7 GLU 22 HB3 0.04 0.02 0.03 -0.04 1.99 2.04 1ugvA7 GLU 22 HG2 -0.01 0.00 -0.06 -0.04 2.34 2.23 1ugvA7 GLU 22 HG3 -0.02 -0.02 0.00 -0.04 2.34 2.27 1ugvA7 HIS 23 H 0.00 0.10 -0.65 -0.55 8.41 7.32 1ugvA7 HIS 23 HA -0.07 0.17 0.70 -0.75 4.63 4.67 1ugvA7 HIS 23 HB2 -0.14 0.14 -0.10 -0.04 3.26 3.11 1ugvA7 HIS 23 HB3 -0.24 -0.07 -0.07 -0.04 3.20 2.77 1ugvA7 HIS 23 HD2 -0.39 0.03 -0.06 -0.04 6.97 6.50 1ugvA7 HIS 23 HE1 -0.09 0.08 0.03 -0.04 7.75 7.73 1ugvA7 ASP 24 H 0.12 0.14 0.08 -0.55 8.40 8.20 1ugvA7 ASP 24 HA -0.09 0.12 0.30 -0.75 4.63 4.21 1ugvA7 ASP 24 HB2 -0.05 -0.14 0.17 -0.04 2.71 2.65 1ugvA7 ASP 24 HB3 -0.10 0.07 -0.00 -0.04 2.70 2.63 1ugvA7 SER 25 H -1.10 -0.01 -0.12 -0.55 8.46 6.68 1ugvA7 SER 25 HA -0.27 0.06 0.36 -0.75 4.49 3.89 1ugvA7 SER 25 HB2 -0.79 -0.06 0.01 -0.04 3.95 3.06 1ugvA7 SER 25 HB3 -0.24 -0.02 0.04 -0.04 3.93 3.67 1ugvA7 GLU 26 H -0.56 -0.07 -0.41 -0.55 8.60 7.01 1ugvA7 GLU 26 HA -0.10 0.02 0.54 -0.75 4.29 3.99 1ugvA7 GLU 26 HB2 -0.08 -0.07 0.06 -0.04 2.09 1.96 1ugvA7 GLU 26 HB3 0.04 0.03 0.14 -0.04 1.99 2.15 1ugvA7 GLU 26 HG2 -0.42 -0.02 -0.10 -0.04 2.34 1.76 1ugvA7 GLU 26 HG3 -0.30 -0.10 -0.02 -0.04 2.34 1.88 1ugvA7 LEU 27 H 0.14 0.30 0.27 -0.55 8.37 8.53 1ugvA7 LEU 27 HA 0.06 0.28 0.89 -0.75 4.35 4.83 1ugvA7 LEU 27 HB2 0.34 -0.04 -0.06 -0.04 1.64 1.83 1ugvA7 LEU 27 HB3 0.21 -0.03 0.08 -0.04 1.64 1.87 1ugvA7 LEU 27 HG 0.04 -0.00 -0.23 -0.04 1.64 1.41 1ugvA7 LEU 27 HD13 0.08 -0.02 -0.16 -0.04 0.93 0.79 1ugvA7 LEU 27 HD23 0.04 0.05 -0.34 -0.04 0.89 0.61 1ugvA7 SER 28 H 0.14 0.20 0.17 -0.55 8.46 8.42 1ugvA7 SER 28 HA -0.25 0.09 0.99 -0.75 4.49 4.57 1ugvA7 SER 28 HB2 0.02 0.00 0.05 -0.04 3.95 3.98 1ugvA7 SER 28 HB3 -0.03 0.06 0.05 -0.04 3.93 3.96 1ugvA7 PHE 29 H -0.40 0.58 0.39 -0.55 8.34 8.35 1ugvA7 PHE 29 HA 0.03 0.08 0.42 -0.75 4.62 4.40 1ugvA7 PHE 29 HB2 -0.01 -0.01 0.08 -0.04 3.15 3.17 1ugvA7 PHE 29 HB3 0.04 0.16 0.01 -0.04 3.06 3.23 1ugvA7 PHE 29 HD2 0.26 0.06 -0.55 -0.04 7.28 7.01 1ugvA7 PHE 29 HE2 0.29 0.09 -0.09 -0.04 7.38 7.63 1ugvA7 PHE 29 HZ 0.21 -0.04 -0.04 -0.04 7.32 7.41 1ugvA7 THR 30 H 0.19 0.24 0.14 -0.55 8.28 8.31 1ugvA7 THR 30 HA 0.12 0.05 0.96 -0.75 4.39 4.76 1ugvA7 THR 30 HB 0.04 0.05 0.03 -0.04 4.32 4.39 1ugvA7 THR 30 HG23 0.04 0.04 -0.19 -0.04 1.22 1.06 1ugvA7 ALA 31 H 0.08 0.02 -0.08 -0.55 8.40 7.86 1ugvA7 ALA 31 HA 0.05 0.05 -0.16 -0.75 4.34 3.52 1ugvA7 ALA 31 HB3 -0.06 -0.01 -0.02 -0.04 1.41 1.28 1ugvA7 GLY 32 H -0.03 0.84 0.26 -0.55 8.43 8.96 1ugvA7 GLY 32 HA2 -0.05 -0.01 0.30 -0.51 4.01 3.74 1ugvA7 GLY 32 HA3 -0.04 0.09 0.62 -0.51 4.01 4.17 1ugvA7 THR 33 H -0.05 0.10 0.08 -0.55 8.28 7.86 1ugvA7 THR 33 HA -0.17 0.15 0.88 -0.75 4.39 4.48 1ugvA7 THR 33 HB -0.16 -0.07 0.12 -0.04 4.32 4.17 1ugvA7 THR 33 HG23 -0.53 0.03 -0.09 -0.04 1.22 0.58 1ugvA7 VAL 34 H -0.20 0.20 0.20 -0.55 8.24 7.88 1ugvA7 VAL 34 HA -0.13 0.25 0.87 -0.75 4.13 4.36 1ugvA7 VAL 34 HB -0.10 -0.01 0.13 -0.04 2.12 2.10 1ugvA7 VAL 34 HG13 -0.03 0.00 -0.16 -0.04 0.97 0.75 1ugvA7 VAL 34 HG23 -0.05 -0.01 -0.13 -0.04 0.95 0.72 1ugvA7 PHE 35 H 0.11 0.83 0.42 -0.55 8.34 9.14 1ugvA7 PHE 35 HA -0.10 0.22 0.96 -0.75 4.62 4.95 1ugvA7 PHE 35 HB2 -0.17 -0.22 0.07 -0.04 3.15 2.79 1ugvA7 PHE 35 HB3 -0.13 0.09 -0.13 -0.04 3.06 2.85 1ugvA7 PHE 35 HD2 -0.21 0.08 -0.30 -0.04 7.28 6.81 1ugvA7 PHE 35 HE2 -0.46 -0.04 -0.18 -0.04 7.38 6.67 1ugvA7 PHE 35 HZ -3.27 -0.03 -0.17 -0.04 7.32 3.81 1ugvA7 ASP 36 H 0.03 0.44 0.28 -0.55 8.40 8.60 1ugvA7 ASP 36 HA 0.03 0.09 0.69 -0.75 4.63 4.69 1ugvA7 ASP 36 HB2 -0.01 0.04 0.13 -0.04 2.71 2.83 1ugvA7 ASP 36 HB3 -0.02 -0.02 -0.05 -0.04 2.70 2.57 1ugvA7 ASN 37 H 0.07 0.26 0.18 -0.55 8.53 8.48 1ugvA7 ASN 37 HA 0.10 0.02 0.46 -0.75 4.76 4.59 1ugvA7 ASN 37 HB2 -0.25 -0.07 -0.25 -0.04 2.88 2.27 1ugvA7 ASN 37 HB3 -0.13 0.04 0.36 -0.04 2.79 3.01 1ugvA7 ASN 37 HD21 -0.87 -0.01 -0.02 -0.04 7.03 6.09 1ugvA7 ASN 37 HD22 -2.30 -0.01 0.00 -0.04 7.74 5.39 1ugvA7 VAL 38 H 0.14 0.39 0.07 -0.55 8.24 8.29 1ugvA7 VAL 38 HA -0.01 0.20 0.81 -0.75 4.13 4.38 1ugvA7 VAL 38 HB 0.00 -0.03 -0.25 -0.04 2.12 1.80 1ugvA7 VAL 38 HG13 -0.36 0.00 -0.26 -0.04 0.97 0.31 1ugvA7 VAL 38 HG23 -0.06 0.02 -0.31 -0.04 0.95 0.57 1ugvA7 HIS 39 H -0.06 0.28 0.05 -0.55 8.41 8.13 1ugvA7 HIS 39 HA 0.21 0.11 0.54 -0.75 4.63 4.73 1ugvA7 HIS 39 HB2 0.11 0.02 0.13 -0.04 3.26 3.48 1ugvA7 HIS 39 HB3 0.12 -0.00 -0.37 -0.04 3.20 2.91 1ugvA7 HIS 39 HD2 0.04 0.01 -0.08 -0.04 6.97 6.90 1ugvA7 HIS 39 HE1 0.05 -0.03 -0.15 -0.04 7.75 7.57 1ugvA7 PRO 40 HA 0.10 -0.03 0.66 -0.51 4.44 4.66 1ugvA7 PRO 40 HB2 0.13 0.16 0.09 -0.04 2.28 2.61 1ugvA7 PRO 40 HB3 0.11 -0.04 0.10 -0.04 2.02 2.15 1ugvA7 PRO 40 HG2 0.15 0.06 0.14 -0.04 2.03 2.33 1ugvA7 PRO 40 HG3 0.09 0.02 0.10 -0.04 2.03 2.20 1ugvA7 PRO 40 HD2 0.35 0.13 0.20 -0.04 3.68 4.32 1ugvA7 PRO 40 HD3 0.22 0.11 0.21 -0.04 3.65 4.15 1ugvA7 SER 41 H 0.02 0.27 0.53 -0.55 8.46 8.74 1ugvA7 SER 41 HA 0.06 0.06 0.36 -0.75 4.49 4.22 1ugvA7 SER 41 HB2 0.01 -0.07 -0.42 -0.04 3.95 3.43 1ugvA7 SER 41 HB3 0.12 -0.02 -0.06 -0.04 3.93 3.92 1ugvA7 GLN 42 H 0.08 0.05 0.12 -0.55 8.47 8.18 1ugvA7 GLN 42 HA 0.09 0.16 0.49 -0.75 4.36 4.34 1ugvA7 GLN 42 HB2 0.06 -0.01 0.11 -0.04 2.15 2.27 1ugvA7 GLN 42 HB3 0.04 -0.03 0.00 -0.04 2.02 1.99 1ugvA7 GLN 42 HG2 0.03 -0.02 -0.00 -0.04 2.40 2.37 1ugvA7 GLN 42 HG3 0.05 0.02 0.06 -0.04 2.39 2.48 1ugvA7 GLN 42 HE21 0.03 -0.02 0.01 -0.04 6.97 6.95 1ugvA7 GLN 42 HE22 0.03 0.00 -0.00 -0.04 7.69 7.69 1ugvA7 GLU 43 H 0.09 -0.07 -0.12 -0.55 8.60 7.96 1ugvA7 GLU 43 HA 0.10 0.13 0.45 -0.75 4.29 4.22 1ugvA7 GLU 43 HB2 0.07 -0.09 -0.01 -0.04 2.09 2.02 1ugvA7 GLU 43 HB3 0.28 0.12 -0.11 -0.04 1.99 2.24 1ugvA7 GLU 43 HG2 -0.20 -0.02 -0.03 -0.04 2.34 2.05 1ugvA7 GLU 43 HG3 -0.00 0.06 0.01 -0.04 2.34 2.37 1ugvA7 PRO 44 HA 0.10 0.09 0.55 -0.51 4.44 4.67 1ugvA7 PRO 44 HB2 0.07 0.02 -0.01 -0.04 2.28 2.32 1ugvA7 PRO 44 HB3 0.07 0.06 0.09 -0.04 2.02 2.19 1ugvA7 PRO 44 HG2 0.14 0.02 0.09 -0.04 2.03 2.23 1ugvA7 PRO 44 HG3 0.08 0.06 0.08 -0.04 2.03 2.21 1ugvA7 PRO 44 HD2 0.23 0.05 0.16 -0.04 3.68 4.08 1ugvA7 PRO 44 HD3 0.11 0.17 0.22 -0.04 3.65 4.10 1ugvA7 GLY 45 H 0.04 0.19 0.17 -0.55 8.43 8.28 1ugvA7 GLY 45 HA2 -0.08 0.01 0.31 -0.51 4.01 3.74 1ugvA7 GLY 45 HA3 -0.20 0.06 0.42 -0.51 4.01 3.79 1ugvA7 TRP 46 H 0.15 0.37 -0.24 -0.55 7.97 7.71 1ugvA7 TRP 46 HA -0.01 0.16 0.96 -0.75 4.62 4.97 1ugvA7 TRP 46 HB2 0.00 -0.02 -0.25 -0.04 3.23 2.92 1ugvA7 TRP 46 HB3 -0.01 -0.04 -0.09 -0.04 3.23 3.04 1ugvA7 TRP 46 HD1 0.01 0.11 -0.31 -0.04 7.22 6.98 1ugvA7 TRP 46 HE1 -0.01 -0.01 -0.06 -0.04 10.20 10.08 1ugvA7 TRP 46 HE3 -0.02 0.06 -0.56 -0.04 7.59 7.03 1ugvA7 TRP 46 HZ2 -0.03 0.01 -0.05 -0.04 7.44 7.34 1ugvA7 TRP 46 HZ3 -0.02 0.00 -0.19 -0.04 7.13 6.88 1ugvA7 TRP 46 HH2 -0.06 -0.03 -0.05 -0.04 7.19 7.00 1ugvA7 LEU 47 H 0.11 0.83 0.31 -0.55 8.37 9.07 1ugvA7 LEU 47 HA 0.01 0.01 0.99 -0.75 4.35 4.60 1ugvA7 LEU 47 HB2 -0.14 -0.03 -0.09 -0.04 1.64 1.33 1ugvA7 LEU 47 HB3 -0.10 0.06 -0.04 -0.04 1.64 1.52 1ugvA7 LEU 47 HG 0.01 -0.10 -0.17 -0.04 1.64 1.34 1ugvA7 LEU 47 HD13 -0.16 0.01 -0.16 -0.04 0.93 0.59 1ugvA7 LEU 47 HD23 0.21 0.01 -0.22 -0.04 0.89 0.84 1ugvA7 GLU 48 H -0.32 1.11 0.36 -0.55 8.60 9.20 1ugvA7 GLU 48 HA -0.13 0.35 1.16 -0.75 4.29 4.92 1ugvA7 GLU 48 HB2 -0.23 -0.16 -0.07 -0.04 2.09 1.59 1ugvA7 GLU 48 HB3 -0.72 0.01 0.05 -0.04 1.99 1.29 1ugvA7 GLU 48 HG2 -0.02 -0.00 -0.11 -0.04 2.34 2.17 1ugvA7 GLU 48 HG3 -0.06 0.33 -0.01 -0.04 2.34 2.56 1ugvA7 GLY 49 H -0.12 0.27 0.14 -0.55 8.43 8.17 1ugvA7 GLY 49 HA2 -0.03 0.41 0.94 -0.51 4.01 4.82 1ugvA7 GLY 49 HA3 -0.08 -0.08 0.29 -0.51 4.01 3.63 1ugvA7 THR 50 H 0.03 0.67 0.22 -0.55 8.28 8.65 1ugvA7 THR 50 HA 0.05 0.24 1.01 -0.75 4.39 4.94 1ugvA7 THR 50 HB -0.01 0.18 0.12 -0.04 4.32 4.56 1ugvA7 THR 50 HG23 0.00 -0.04 -0.22 -0.04 1.22 0.92 1ugvA7 LEU 51 H 0.08 0.32 0.21 -0.55 8.37 8.43 1ugvA7 LEU 51 HA -0.01 0.20 1.04 -0.75 4.35 4.83 1ugvA7 LEU 51 HB2 0.19 0.01 -0.06 -0.04 1.64 1.74 1ugvA7 LEU 51 HB3 0.17 0.03 0.14 -0.04 1.64 1.93 1ugvA7 LEU 51 HG 0.03 -0.01 -0.15 -0.04 1.64 1.48 1ugvA7 LEU 51 HD13 -0.20 -0.01 -0.02 -0.04 0.93 0.66 1ugvA7 LEU 51 HD23 0.23 -0.06 0.07 -0.04 0.89 1.10 1ugvA7 ASN 52 H 0.04 0.19 0.14 -0.55 8.53 8.35 1ugvA7 ASN 52 HA -0.01 0.24 0.98 -0.75 4.76 5.22 1ugvA7 ASN 52 HB2 0.02 -0.01 0.09 -0.04 2.88 2.94 1ugvA7 ASN 52 HB3 0.01 0.03 0.19 -0.04 2.79 2.97 1ugvA7 ASN 52 HD21 0.00 -0.01 -0.02 -0.04 7.03 6.96 1ugvA7 ASN 52 HD22 -0.01 0.01 -0.00 -0.04 7.74 7.69 1ugvA7 GLY 53 H -0.00 0.21 -0.03 -0.55 8.43 8.06 1ugvA7 GLY 53 HA2 -0.00 0.03 0.28 -0.51 4.01 3.80 1ugvA7 GLY 53 HA3 -0.00 0.07 0.35 -0.51 4.01 3.92 1ugvA7 LYS 54 H 0.02 -0.11 -0.61 -0.55 8.42 7.16 1ugvA7 LYS 54 HA 0.01 0.15 0.82 -0.75 4.32 4.54 1ugvA7 LYS 54 HB2 0.02 0.18 -0.14 -0.04 1.87 1.88 1ugvA7 LYS 54 HB3 0.03 -0.11 0.03 -0.04 1.79 1.70 1ugvA7 LYS 54 HG2 0.00 0.05 0.07 -0.04 1.46 1.55 1ugvA7 LYS 54 HG3 0.00 0.01 0.08 -0.04 1.46 1.51 1ugvA7 LYS 54 HD2 0.02 -0.05 -0.06 -0.04 1.69 1.56 1ugvA7 LYS 54 HD3 -0.01 0.06 -0.01 -0.04 1.68 1.68 1ugvA7 LYS 54 HE2 0.01 0.01 0.01 -0.04 2.99 2.98 1ugvA7 LYS 54 HE3 0.01 -0.01 0.01 -0.04 2.99 2.96 1ugvA7 THR 55 H 0.00 0.19 0.15 -0.55 8.28 8.07 1ugvA7 THR 55 HA 0.02 0.30 1.05 -0.75 4.39 5.00 1ugvA7 THR 55 HB -0.00 -0.03 0.06 -0.04 4.32 4.30 1ugvA7 THR 55 HG23 0.00 0.04 -0.13 -0.04 1.22 1.09 1ugvA7 GLY 56 H -0.01 0.44 0.28 -0.55 8.43 8.60 1ugvA7 GLY 56 HA2 -0.04 0.02 0.48 -0.51 4.01 3.96 1ugvA7 GLY 56 HA3 -0.03 0.30 0.38 -0.51 4.01 4.15 1ugvA7 LEU 57 H -0.10 0.28 -0.12 -0.55 8.37 7.89 1ugvA7 LEU 57 HA 0.01 0.25 0.78 -0.75 4.35 4.63 1ugvA7 LEU 57 HB2 -0.26 -0.07 -0.05 -0.04 1.64 1.22 1ugvA7 LEU 57 HB3 -0.15 0.01 -0.04 -0.04 1.64 1.42 1ugvA7 LEU 57 HG -0.13 0.00 -0.10 -0.04 1.64 1.38 1ugvA7 LEU 57 HD13 -0.26 -0.01 -0.06 -0.04 0.93 0.56 1ugvA7 LEU 57 HD23 -0.02 0.02 -0.14 -0.04 0.89 0.71 1ugvA7 ILE 58 H 0.20 0.74 0.37 -0.55 8.25 9.02 1ugvA7 ILE 58 HA 0.30 0.18 0.88 -0.75 4.18 4.79 1ugvA7 ILE 58 HB -0.20 -0.06 -0.12 -0.04 1.89 1.47 1ugvA7 ILE 58 HG12 -0.09 0.02 -0.19 -0.04 1.49 1.18 1ugvA7 ILE 58 HG13 -0.01 0.01 -0.96 -0.04 1.21 0.20 1ugvA7 ILE 58 HG23 -0.38 0.02 -0.23 -0.04 0.93 0.30 1ugvA7 ILE 58 HD13 -0.45 -0.01 -0.25 -0.04 0.88 0.13 1ugvA7 PRO 59 HA -0.84 0.21 0.68 -0.51 4.44 3.99 1ugvA7 PRO 59 HB2 -0.24 -0.04 -0.05 -0.04 2.28 1.91 1ugvA7 PRO 59 HB3 -0.65 0.09 0.08 -0.04 2.02 1.49 1ugvA7 PRO 59 HG2 0.14 0.05 0.05 -0.04 2.03 2.22 1ugvA7 PRO 59 HG3 -0.01 0.04 0.05 -0.04 2.03 2.07 1ugvA7 PRO 59 HD2 0.41 0.14 0.13 -0.04 3.68 4.31 1ugvA7 PRO 59 HD3 0.45 0.18 0.19 -0.04 3.65 4.43 1ugvA7 GLU 60 H -0.37 0.53 0.21 -0.55 8.60 8.42 1ugvA7 GLU 60 HA -0.06 0.07 0.35 -0.75 4.29 3.89 1ugvA7 GLU 60 HB2 -0.02 -0.02 -0.09 -0.04 2.09 1.92 1ugvA7 GLU 60 HB3 -0.14 0.08 0.01 -0.04 1.99 1.90 1ugvA7 GLU 60 HG2 -0.01 0.04 -0.18 -0.04 2.34 2.15 1ugvA7 GLU 60 HG3 0.07 0.00 0.08 -0.04 2.34 2.44 1ugvA7 ASN 61 H -0.18 0.09 -0.28 -0.55 8.53 7.61 1ugvA7 ASN 61 HA 0.03 0.21 0.62 -0.75 4.76 4.87 1ugvA7 ASN 61 HB2 0.01 0.04 0.18 -0.04 2.88 3.07 1ugvA7 ASN 61 HB3 -0.07 0.01 0.08 -0.04 2.79 2.77 1ugvA7 ASN 61 HD21 0.04 0.03 -0.04 -0.04 7.03 7.01 1ugvA7 ASN 61 HD22 -0.20 -0.01 -0.06 -0.04 7.74 7.42 1ugvA7 TYR 62 H 0.14 0.26 -0.74 -0.55 8.29 7.40 1ugvA7 TYR 62 HA 0.30 0.13 0.79 -0.75 4.56 5.03 1ugvA7 TYR 62 HB2 0.07 -0.08 -0.09 -0.04 3.06 2.92 1ugvA7 TYR 62 HB3 0.29 0.01 0.06 -0.04 2.98 3.30 1ugvA7 TYR 62 HD2 0.14 0.14 -0.17 -0.04 7.15 7.22 1ugvA7 TYR 62 HE2 -0.10 0.05 -0.50 -0.04 6.85 6.26 1ugvA7 VAL 63 H 0.08 0.28 -0.02 -0.55 8.24 8.03 1ugvA7 VAL 63 HA 0.02 0.26 0.91 -0.75 4.13 4.57 1ugvA7 VAL 63 HB -0.25 -0.14 -0.09 -0.04 2.12 1.60 1ugvA7 VAL 63 HG13 -0.29 0.03 -0.39 -0.04 0.97 0.27 1ugvA7 VAL 63 HG23 -0.16 0.06 -0.08 -0.04 0.95 0.72 1ugvA7 GLU 64 H -0.07 0.09 0.08 -0.55 8.60 8.15 1ugvA7 GLU 64 HA 0.06 0.12 0.71 -0.75 4.29 4.43 1ugvA7 GLU 64 HB2 0.01 0.07 -0.05 -0.04 2.09 2.08 1ugvA7 GLU 64 HB3 -0.01 0.02 -0.01 -0.04 1.99 1.95 1ugvA7 GLU 64 HG2 0.02 -0.06 -0.00 -0.04 2.34 2.26 1ugvA7 GLU 64 HG3 0.06 0.16 -0.15 -0.04 2.34 2.36 1ugvA7 PHE 65 H 0.19 0.11 0.06 -0.55 8.34 8.14 1ugvA7 PHE 65 HA 0.03 -0.00 0.54 -0.75 4.62 4.43 1ugvA7 PHE 65 HB2 0.01 -0.04 0.10 -0.04 3.15 3.18 1ugvA7 PHE 65 HB3 0.02 0.20 -0.01 -0.04 3.06 3.23 1ugvA7 PHE 65 HD2 0.02 0.06 -0.01 -0.04 7.28 7.31 1ugvA7 PHE 65 HE2 0.01 0.03 -0.17 -0.04 7.38 7.22 1ugvA7 PHE 65 HZ 0.01 -0.05 -0.22 -0.04 7.32 7.01 1ugvA7 LEU 66 H 0.12 0.56 0.47 -0.55 8.37 8.97 1ugvA7 LEU 66 HA 0.07 0.13 0.98 -0.75 4.35 4.77 1ugvA7 LEU 66 HB2 0.05 -0.02 0.05 -0.04 1.64 1.68 1ugvA7 LEU 66 HB3 0.03 -0.05 0.10 -0.04 1.64 1.68 1ugvA7 LEU 66 HG 0.03 0.05 -0.05 -0.04 1.64 1.62 1ugvA7 LEU 66 HD13 0.01 -0.01 -0.36 -0.04 0.93 0.52 1ugvA7 LEU 66 HD23 0.00 -0.00 -0.04 -0.04 0.89 0.81 1ugvA7 SER 67 H 0.05 0.06 0.14 -0.55 8.46 8.16 1ugvA7 SER 67 HA 0.03 0.00 0.41 -0.75 4.49 4.17 1ugvA7 SER 67 HB2 0.04 -0.05 -0.08 -0.04 3.95 3.81 1ugvA7 SER 67 HB3 0.05 0.19 0.05 -0.04 3.93 4.18 1ugvA7 GLY 68 H 0.02 0.25 0.23 -0.55 8.43 8.38 1ugvA7 GLY 68 HA2 0.01 0.10 0.33 -0.51 4.01 3.94 1ugvA7 GLY 68 HA3 0.01 0.11 0.37 -0.51 4.01 3.99 1ugvA7 PRO 69 HA -0.00 0.08 0.51 -0.51 4.44 4.52 1ugvA7 PRO 69 HB2 -0.01 0.03 0.24 -0.04 2.28 2.50 1ugvA7 PRO 69 HB3 -0.01 0.03 0.12 -0.04 2.02 2.12 1ugvA7 PRO 69 HG2 -0.02 0.04 0.09 -0.04 2.03 2.10 1ugvA7 PRO 69 HG3 -0.02 0.05 0.09 -0.04 2.03 2.10 1ugvA7 PRO 69 HD2 -0.02 0.13 0.09 -0.04 3.68 3.84 1ugvA7 PRO 69 HD3 -0.02 0.14 0.18 -0.04 3.65 3.91 1ugvA7 SER 70 H 0.00 0.67 -0.13 -0.55 8.46 8.46 1ugvA7 SER 70 HA -0.00 0.18 0.86 -0.75 4.49 4.78 1ugvA7 SER 70 HB2 0.00 -0.00 -0.27 -0.04 3.95 3.64 1ugvA7 SER 70 HB3 0.01 -0.01 0.09 -0.04 3.93 3.97 1ugvA7 SER 71 H -0.00 0.17 -0.10 -0.55 8.46 7.98 1ugvA7 SER 71 HA 0.00 0.10 0.43 -0.75 4.49 4.27 1ugvA7 SER 71 HB2 0.00 0.24 -0.02 -0.04 3.95 4.13 1ugvA7 SER 71 HB3 0.00 -0.10 -0.03 -0.04 3.93 3.76 1ugvA7 GLY 72 H -0.00 0.14 -0.00 -0.55 8.43 8.02 1ugvA7 GLY 72 HA2 -0.00 0.17 0.31 -0.51 4.01 3.98 1ugvA7 GLY 72 HA3 -0.00 0.06 0.18 -0.51 4.01 3.74