============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. PHE 16 1.000 6.896 3.502 -13.153 -99.200 -91.000 TYR 22 0.840 8.165 -3.905 -1.729 -99.200 -91.000 PHE 28 1.000 -2.172 -7.389 -11.645 -99.200 -91.000 TYR 33 0.840 -12.346 -5.064 -7.898 -99.200 -91.000 HIS 41 0.900 -3.884 6.605 2.119 -99.200 -91.000 TRP 56 1.040 2.314 -0.421 -13.791 -99.200 -91.000 TRP6 56 1.020 1.700 -2.303 -12.489 -99.200 -91.000 PHE 57 1.000 -2.685 -1.326 -10.170 -99.200 -91.000 HIS 60 0.900 1.857 -4.340 -15.358 -99.200 -91.000 TYR 62 0.840 -5.773 -11.020 -19.701 -99.200 -91.000 TYR 73 0.840 -16.212 -10.517 -19.565 -99.200 -91.000 HIS 76 0.900 -21.855 -8.756 -28.932 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1vndA10 ALA 1 HA -0.01 -0.02 0.07 -0.75 4.34 3.63 1vndA10 ALA 1 HB3 -0.01 -0.01 -0.04 -0.04 1.41 1.32 1vndA10 SER 2 H -0.01 0.04 0.05 -0.55 8.46 7.99 1vndA10 SER 2 HA -0.01 0.03 0.69 -0.75 4.49 4.44 1vndA10 SER 2 HB2 -0.00 0.00 0.03 -0.04 3.95 3.94 1vndA10 SER 2 HB3 -0.00 -0.00 -0.00 -0.04 3.93 3.88 1vndA10 ASP 3 H -0.01 0.08 0.08 -0.55 8.40 8.00 1vndA10 ASP 3 HA -0.01 0.16 0.78 -0.75 4.63 4.81 1vndA10 ASP 3 HB2 -0.00 -0.03 0.16 -0.04 2.71 2.80 1vndA10 ASP 3 HB3 -0.00 0.03 0.05 -0.04 2.70 2.74 1vndA10 GLY 4 H -0.01 0.31 -0.04 -0.55 8.43 8.15 1vndA10 GLY 4 HA2 -0.01 0.04 0.34 -0.51 4.01 3.88 1vndA10 GLY 4 HA3 -0.01 0.12 0.37 -0.51 4.01 3.98 1vndA10 LEU 5 H -0.01 0.20 0.13 -0.55 8.37 8.14 1vndA10 LEU 5 HA -0.01 0.12 0.73 -0.75 4.35 4.43 1vndA10 LEU 5 HB2 -0.01 0.02 0.07 -0.04 1.64 1.68 1vndA10 LEU 5 HB3 -0.01 -0.02 0.06 -0.04 1.64 1.63 1vndA10 LEU 5 HG -0.01 -0.05 -0.17 -0.04 1.64 1.37 1vndA10 LEU 5 HD13 -0.01 -0.00 -0.01 -0.04 0.93 0.87 1vndA10 LEU 5 HD23 -0.01 0.05 -0.02 -0.04 0.89 0.88 1vndA10 PRO 6 HA -0.02 0.07 0.74 -0.51 4.44 4.72 1vndA10 PRO 6 HB2 -0.01 0.08 0.03 -0.04 2.28 2.34 1vndA10 PRO 6 HB3 -0.01 0.01 0.12 -0.04 2.02 2.10 1vndA10 PRO 6 HG2 -0.01 0.07 0.15 -0.04 2.03 2.20 1vndA10 PRO 6 HG3 -0.01 0.04 0.09 -0.04 2.03 2.12 1vndA10 PRO 6 HD2 -0.01 -0.12 0.29 -0.04 3.68 3.80 1vndA10 PRO 6 HD3 -0.01 0.15 0.10 -0.04 3.65 3.85 1vndA10 ASN 7 H -0.02 0.13 0.08 -0.55 8.53 8.16 1vndA10 ASN 7 HA -0.01 0.20 0.54 -0.75 4.76 4.73 1vndA10 ASN 7 HB2 -0.02 0.02 -0.42 -0.04 2.88 2.41 1vndA10 ASN 7 HB3 -0.03 0.05 -0.04 -0.04 2.79 2.74 1vndA10 ASN 7 HD21 -0.02 0.04 0.03 -0.04 7.03 7.04 1vndA10 ASN 7 HD22 -0.01 0.06 0.00 -0.04 7.74 7.75 1vndA10 LYS 8 H -0.02 0.22 0.06 -0.55 8.42 8.13 1vndA10 LYS 8 HA -0.02 0.13 0.57 -0.75 4.32 4.26 1vndA10 LYS 8 HB2 -0.01 0.08 -0.10 -0.04 1.87 1.79 1vndA10 LYS 8 HB3 -0.01 0.02 0.03 -0.04 1.79 1.79 1vndA10 LYS 8 HG2 -0.01 -0.15 0.12 -0.04 1.46 1.38 1vndA10 LYS 8 HG3 -0.01 0.07 0.09 -0.04 1.46 1.56 1vndA10 LYS 8 HD2 -0.01 -0.00 0.01 -0.04 1.69 1.65 1vndA10 LYS 8 HD3 -0.01 0.03 -0.02 -0.04 1.68 1.65 1vndA10 LYS 8 HE2 -0.00 0.00 -0.02 -0.04 2.99 2.92 1vndA10 LYS 8 HE3 -0.01 0.02 -0.06 -0.04 2.99 2.90 1vndA10 LYS 9 H -0.01 0.22 0.02 -0.55 8.42 8.10 1vndA10 LYS 9 HA -0.01 0.11 0.71 -0.75 4.32 4.37 1vndA10 LYS 9 HB2 -0.01 0.01 -0.01 -0.04 1.87 1.82 1vndA10 LYS 9 HB3 -0.01 0.01 0.19 -0.04 1.79 1.94 1vndA10 LYS 9 HG2 -0.00 0.00 0.04 -0.04 1.46 1.46 1vndA10 LYS 9 HG3 -0.00 0.02 0.00 -0.04 1.46 1.44 1vndA10 LYS 9 HD2 0.00 0.04 -0.00 -0.04 1.69 1.69 1vndA10 LYS 9 HD3 -0.01 -0.05 0.01 -0.04 1.68 1.59 1vndA10 LYS 9 HE2 -0.01 -0.02 -0.05 -0.04 2.99 2.87 1vndA10 LYS 9 HE3 0.01 -0.02 0.01 -0.04 2.99 2.94 1vndA10 ARG 10 H -0.01 0.10 -0.20 -0.55 8.46 7.80 1vndA10 ARG 10 HA -0.00 0.15 0.68 -0.75 4.34 4.41 1vndA10 ARG 10 HB2 -0.01 0.00 0.04 -0.04 1.90 1.90 1vndA10 ARG 10 HB3 -0.00 0.02 -0.00 -0.04 1.80 1.77 1vndA10 ARG 10 HG2 -0.00 0.06 0.05 -0.04 1.67 1.73 1vndA10 ARG 10 HG3 -0.01 -0.08 -0.33 -0.04 1.67 1.21 1vndA10 ARG 10 HD2 -0.00 -0.01 -0.03 -0.04 3.22 3.14 1vndA10 ARG 10 HD3 -0.00 -0.00 -0.04 -0.04 3.22 3.13 1vndA10 LYS 11 H -0.01 0.16 0.04 -0.55 8.42 8.05 1vndA10 LYS 11 HA -0.00 0.13 0.82 -0.75 4.32 4.51 1vndA10 LYS 11 HB2 -0.01 0.15 0.26 -0.04 1.87 2.23 1vndA10 LYS 11 HB3 -0.01 0.03 0.10 -0.04 1.79 1.88 1vndA10 LYS 11 HG2 -0.00 0.04 -0.01 -0.04 1.46 1.45 1vndA10 LYS 11 HG3 -0.00 -0.10 -0.12 -0.04 1.46 1.19 1vndA10 LYS 11 HD2 -0.00 0.09 -0.06 -0.04 1.69 1.68 1vndA10 LYS 11 HD3 -0.00 0.00 0.00 -0.04 1.68 1.64 1vndA10 LYS 11 HE2 -0.00 0.01 -0.03 -0.04 2.99 2.93 1vndA10 LYS 11 HE3 -0.00 -0.03 -0.05 -0.04 2.99 2.86 1vndA10 ARG 12 H -0.00 0.18 -0.04 -0.55 8.46 8.04 1vndA10 ARG 12 HA -0.02 -0.04 0.24 -0.75 4.34 3.77 1vndA10 ARG 12 HB2 -0.00 0.00 0.07 -0.04 1.90 1.93 1vndA10 ARG 12 HB3 0.00 -0.02 0.11 -0.04 1.80 1.85 1vndA10 ARG 12 HG2 -0.00 0.16 -0.03 -0.04 1.67 1.76 1vndA10 ARG 12 HG3 -0.01 -0.05 0.04 -0.04 1.67 1.61 1vndA10 ARG 12 HD2 0.01 0.07 0.02 -0.04 3.22 3.28 1vndA10 ARG 12 HD3 0.01 -0.01 -0.01 -0.04 3.22 3.16 1vndA10 ARG 13 H -0.04 0.12 0.21 -0.55 8.46 8.20 1vndA10 ARG 13 HA -0.04 0.15 0.69 -0.75 4.34 4.38 1vndA10 ARG 13 HB2 -0.08 -0.02 0.09 -0.04 1.90 1.84 1vndA10 ARG 13 HB3 -0.07 -0.04 0.16 -0.04 1.80 1.81 1vndA10 ARG 13 HG2 -0.03 0.13 0.09 -0.04 1.67 1.82 1vndA10 ARG 13 HG3 -0.04 -0.00 -0.03 -0.04 1.67 1.56 1vndA10 ARG 13 HD2 -0.02 0.02 -0.21 -0.04 3.22 2.98 1vndA10 ARG 13 HD3 -0.02 0.08 -0.06 -0.04 3.22 3.18 1vndA10 VAL 14 H -0.12 0.24 0.11 -0.55 8.24 7.93 1vndA10 VAL 14 HA -0.21 0.15 0.48 -0.75 4.13 3.80 1vndA10 VAL 14 HB -0.13 0.02 0.12 -0.04 2.12 2.09 1vndA10 VAL 14 HG13 0.03 0.01 0.06 -0.04 0.97 1.03 1vndA10 VAL 14 HG23 0.01 0.01 -0.02 -0.04 0.95 0.91 1vndA10 LEU 15 H -0.27 0.07 -0.73 -0.55 8.37 6.89 1vndA10 LEU 15 HA -0.41 0.08 0.59 -0.75 4.35 3.85 1vndA10 LEU 15 HB2 -0.11 0.05 -0.01 -0.04 1.64 1.54 1vndA10 LEU 15 HB3 -0.13 -0.04 -0.00 -0.04 1.64 1.43 1vndA10 LEU 15 HG -0.07 0.00 -0.16 -0.04 1.64 1.37 1vndA10 LEU 15 HD13 -0.04 -0.02 -0.23 -0.04 0.93 0.60 1vndA10 LEU 15 HD23 -0.07 -0.00 -0.06 -0.04 0.89 0.72 1vndA10 PHE 16 H -0.26 0.17 0.21 -0.55 8.34 7.90 1vndA10 PHE 16 HA -0.01 0.09 0.68 -0.75 4.62 4.62 1vndA10 PHE 16 HB2 0.01 0.01 0.03 -0.04 3.15 3.16 1vndA10 PHE 16 HB3 -0.03 -0.08 0.06 -0.04 3.06 2.97 1vndA10 PHE 16 HD2 0.01 -0.02 -0.08 -0.04 7.28 7.14 1vndA10 PHE 16 HE2 0.08 -0.04 -0.06 -0.04 7.38 7.32 1vndA10 PHE 16 HZ 0.08 -0.06 -0.02 -0.04 7.32 7.28 1vndA10 THR 17 H 0.15 0.08 0.20 -0.55 8.28 8.16 1vndA10 THR 17 HA 0.06 0.26 0.69 -0.75 4.39 4.65 1vndA10 THR 17 HB 0.03 -0.02 0.22 -0.04 4.32 4.50 1vndA10 THR 17 HG23 0.03 -0.03 0.06 -0.04 1.22 1.24 1vndA10 LYS 18 H 0.02 0.25 0.16 -0.55 8.42 8.29 1vndA10 LYS 18 HA 0.03 0.10 0.32 -0.75 4.32 4.01 1vndA10 LYS 18 HB2 -0.02 0.06 0.13 -0.04 1.87 1.99 1vndA10 LYS 18 HB3 0.01 0.05 0.10 -0.04 1.79 1.90 1vndA10 LYS 18 HG2 -0.02 0.06 0.04 -0.04 1.46 1.49 1vndA10 LYS 18 HG3 -0.01 -0.04 0.09 -0.04 1.46 1.46 1vndA10 LYS 18 HD2 -0.04 -0.03 -0.23 -0.04 1.69 1.34 1vndA10 LYS 18 HD3 -0.09 0.03 -0.09 -0.04 1.68 1.50 1vndA10 LYS 18 HE2 -0.04 0.03 -0.01 -0.04 2.99 2.92 1vndA10 LYS 18 HE3 -0.03 -0.00 -0.01 -0.04 2.99 2.91 1vndA10 ALA 19 H 0.02 0.06 -0.20 -0.55 8.40 7.73 1vndA10 ALA 19 HA 0.04 0.17 0.67 -0.75 4.34 4.46 1vndA10 ALA 19 HB3 0.01 0.04 0.05 -0.04 1.41 1.48 1vndA10 GLN 20 H 0.01 0.11 -0.08 -0.55 8.47 7.96 1vndA10 GLN 20 HA -0.12 0.14 0.35 -0.75 4.36 3.97 1vndA10 GLN 20 HB2 0.03 0.02 0.15 -0.04 2.15 2.31 1vndA10 GLN 20 HB3 -0.20 0.07 0.00 -0.04 2.02 1.85 1vndA10 GLN 20 HG2 0.06 -0.15 0.07 -0.04 2.40 2.34 1vndA10 GLN 20 HG3 0.22 0.03 0.08 -0.04 2.39 2.68 1vndA10 GLN 20 HE21 0.04 -0.12 0.03 -0.04 6.97 6.88 1vndA10 GLN 20 HE22 0.03 0.58 0.05 -0.04 7.69 8.31 1vndA10 THR 21 H -0.06 0.31 -0.00 -0.55 8.28 7.98 1vndA10 THR 21 HA -0.31 0.09 0.37 -0.75 4.39 3.78 1vndA10 THR 21 HB 0.00 0.03 0.03 -0.04 4.32 4.35 1vndA10 THR 21 HG23 0.04 0.01 -0.05 -0.04 1.22 1.18 1vndA10 TYR 22 H 0.07 0.11 -0.45 -0.55 8.29 7.47 1vndA10 TYR 22 HA -0.05 0.06 0.35 -0.75 4.56 4.16 1vndA10 TYR 22 HB2 -0.03 0.15 0.14 -0.04 3.06 3.27 1vndA10 TYR 22 HB3 -0.05 0.08 0.10 -0.04 2.98 3.06 1vndA10 TYR 22 HD2 -0.02 0.01 0.00 -0.04 7.15 7.09 1vndA10 TYR 22 HE2 -0.01 0.00 -0.02 -0.04 6.85 6.78 1vndA10 GLU 23 H -0.05 0.34 -0.17 -0.55 8.60 8.17 1vndA10 GLU 23 HA -0.26 0.05 0.43 -0.75 4.29 3.76 1vndA10 GLU 23 HB2 -0.11 0.07 0.11 -0.04 2.09 2.12 1vndA10 GLU 23 HB3 -0.10 -0.02 0.01 -0.04 1.99 1.84 1vndA10 GLU 23 HG2 0.07 0.09 0.07 -0.04 2.34 2.53 1vndA10 GLU 23 HG3 -0.01 0.01 0.00 -0.04 2.34 2.30 1vndA10 LEU 24 H -0.36 0.35 -0.17 -0.55 8.37 7.65 1vndA10 LEU 24 HA -0.26 0.06 0.47 -0.75 4.35 3.87 1vndA10 LEU 24 HB2 -1.13 0.04 0.10 -0.04 1.64 0.61 1vndA10 LEU 24 HB3 -2.51 -0.01 -0.03 -0.04 1.64 -0.95 1vndA10 LEU 24 HG -0.61 0.15 0.08 -0.04 1.64 1.21 1vndA10 LEU 24 HD13 -1.47 -0.03 -0.08 -0.04 0.93 -0.69 1vndA10 LEU 24 HD23 -0.33 -0.02 -0.05 -0.04 0.89 0.45 1vndA10 GLU 25 H -0.27 0.39 -0.11 -0.55 8.60 8.07 1vndA10 GLU 25 HA 0.16 0.06 0.50 -0.75 4.29 4.26 1vndA10 GLU 25 HB2 -0.04 0.13 0.13 -0.04 2.09 2.26 1vndA10 GLU 25 HB3 0.05 -0.03 -0.00 -0.04 1.99 1.97 1vndA10 GLU 25 HG2 0.01 -0.06 0.05 -0.04 2.34 2.30 1vndA10 GLU 25 HG3 0.03 0.04 0.05 -0.04 2.34 2.41 1vndA10 ARG 26 H -0.15 0.34 -0.22 -0.55 8.46 7.88 1vndA10 ARG 26 HA -0.05 0.07 0.49 -0.75 4.34 4.10 1vndA10 ARG 26 HB2 -0.19 -0.04 0.09 -0.04 1.90 1.71 1vndA10 ARG 26 HB3 -0.36 0.18 0.14 -0.04 1.80 1.72 1vndA10 ARG 26 HG2 -0.23 0.10 0.09 -0.04 1.67 1.59 1vndA10 ARG 26 HG3 -0.17 -0.03 -0.17 -0.04 1.67 1.26 1vndA10 ARG 26 HD2 -0.93 0.01 -0.19 -0.04 3.22 2.07 1vndA10 ARG 26 HD3 -0.29 -0.03 -0.05 -0.04 3.22 2.80 1vndA10 ARG 27 H -0.01 0.34 -0.15 -0.55 8.46 8.10 1vndA10 ARG 27 HA -0.01 0.06 0.69 -0.75 4.34 4.32 1vndA10 ARG 27 HB2 0.19 0.08 -0.04 -0.04 1.90 2.10 1vndA10 ARG 27 HB3 -0.04 -0.05 0.00 -0.04 1.80 1.68 1vndA10 ARG 27 HG2 0.00 0.22 0.07 -0.04 1.67 1.92 1vndA10 ARG 27 HG3 -0.06 -0.06 -0.03 -0.04 1.67 1.48 1vndA10 ARG 27 HD2 -0.06 -0.00 -0.02 -0.04 3.22 3.09 1vndA10 ARG 27 HD3 -0.05 -0.04 -0.01 -0.04 3.22 3.08 1vndA10 PHE 28 H 0.29 0.16 -0.36 -0.55 8.34 7.88 1vndA10 PHE 28 HA 0.29 0.24 0.52 -0.75 4.62 4.92 1vndA10 PHE 28 HB2 0.28 0.10 0.16 -0.04 3.15 3.65 1vndA10 PHE 28 HB3 0.16 0.05 0.11 -0.04 3.06 3.34 1vndA10 PHE 28 HD2 0.18 0.00 -0.07 -0.04 7.28 7.35 1vndA10 PHE 28 HE2 0.11 -0.06 -0.04 -0.04 7.38 7.35 1vndA10 PHE 28 HZ 0.10 -0.07 0.06 -0.04 7.32 7.38 1vndA10 ARG 29 H 0.13 0.22 -0.23 -0.55 8.46 8.03 1vndA10 ARG 29 HA 0.05 0.08 0.51 -0.75 4.34 4.23 1vndA10 ARG 29 HB2 0.04 0.04 0.07 -0.04 1.90 2.01 1vndA10 ARG 29 HB3 0.04 -0.04 0.08 -0.04 1.80 1.84 1vndA10 ARG 29 HG2 0.13 0.12 0.04 -0.04 1.67 1.92 1vndA10 ARG 29 HG3 0.08 -0.06 0.02 -0.04 1.67 1.67 1vndA10 ARG 29 HD2 0.12 -0.02 0.01 -0.04 3.22 3.29 1vndA10 ARG 29 HD3 0.29 0.03 -0.15 -0.04 3.22 3.35 1vndA10 GLN 30 H -0.03 0.18 -0.34 -0.55 8.47 7.73 1vndA10 GLN 30 HA -0.05 0.08 0.74 -0.75 4.36 4.37 1vndA10 GLN 30 HB2 -0.06 0.08 0.07 -0.04 2.15 2.20 1vndA10 GLN 30 HB3 -0.07 -0.07 0.03 -0.04 2.02 1.87 1vndA10 GLN 30 HG2 -0.03 0.09 -0.01 -0.04 2.40 2.41 1vndA10 GLN 30 HG3 -0.04 -0.05 0.02 -0.04 2.39 2.27 1vndA10 GLN 30 HE21 -0.02 0.00 -0.14 -0.04 6.97 6.77 1vndA10 GLN 30 HE22 -0.02 -0.04 -0.02 -0.04 7.69 7.57 1vndA10 GLN 31 H -0.14 0.53 -0.05 -0.55 8.47 8.27 1vndA10 GLN 31 HA -0.21 0.01 0.61 -0.75 4.36 4.01 1vndA10 GLN 31 HB2 -0.39 0.02 0.09 -0.04 2.15 1.84 1vndA10 GLN 31 HB3 -0.22 0.05 -0.15 -0.04 2.02 1.66 1vndA10 GLN 31 HG2 -0.13 0.01 -0.07 -0.04 2.40 2.17 1vndA10 GLN 31 HG3 -0.18 0.01 -0.26 -0.04 2.39 1.92 1vndA10 GLN 31 HE21 -0.31 0.43 0.16 -0.04 6.97 7.21 1vndA10 GLN 31 HE22 -0.18 -0.15 0.04 -0.04 7.69 7.37 1vndA10 ARG 32 H -0.24 0.00 0.20 -0.55 8.46 7.87 1vndA10 ARG 32 HA -0.33 0.21 0.79 -0.75 4.34 4.25 1vndA10 ARG 32 HB2 0.09 -0.06 0.06 -0.04 1.90 1.96 1vndA10 ARG 32 HB3 0.04 0.03 0.08 -0.04 1.80 1.91 1vndA10 ARG 32 HG2 -0.40 0.11 -0.03 -0.04 1.67 1.31 1vndA10 ARG 32 HG3 -0.13 -0.05 -0.01 -0.04 1.67 1.43 1vndA10 ARG 32 HD2 0.05 -0.04 0.02 -0.04 3.22 3.21 1vndA10 ARG 32 HD3 0.09 0.00 0.03 -0.04 3.22 3.31 1vndA10 TYR 33 H -0.26 -0.03 0.17 -0.55 8.29 7.63 1vndA10 TYR 33 HA -0.05 0.19 0.78 -0.75 4.56 4.73 1vndA10 TYR 33 HB2 -0.02 -0.01 0.01 -0.04 3.06 2.99 1vndA10 TYR 33 HB3 -0.00 0.06 -0.03 -0.04 2.98 2.97 1vndA10 TYR 33 HD2 -0.03 -0.02 -0.11 -0.04 7.15 6.95 1vndA10 TYR 33 HE2 -0.03 0.00 -0.00 -0.04 6.85 6.78 1vndA10 LEU 34 H 0.00 0.33 0.05 -0.55 8.37 8.21 1vndA10 LEU 34 HA -0.11 0.03 0.63 -0.75 4.35 4.14 1vndA10 LEU 34 HB2 -0.16 -0.04 -0.16 -0.04 1.64 1.24 1vndA10 LEU 34 HB3 -0.20 0.10 -0.08 -0.04 1.64 1.42 1vndA10 LEU 34 HG -0.38 0.05 -0.18 -0.04 1.64 1.09 1vndA10 LEU 34 HD13 -0.61 0.03 -0.42 -0.04 0.93 -0.11 1vndA10 LEU 34 HD23 -0.59 -0.01 -0.07 -0.04 0.89 0.18 1vndA10 SER 35 H -0.01 0.14 0.11 -0.55 8.46 8.15 1vndA10 SER 35 HA 0.03 0.16 0.47 -0.75 4.49 4.39 1vndA10 SER 35 HB2 0.02 -0.01 0.13 -0.04 3.95 4.05 1vndA10 SER 35 HB3 0.06 0.08 0.06 -0.04 3.93 4.09 1vndA10 ALA 36 H 0.01 0.19 0.16 -0.55 8.40 8.22 1vndA10 ALA 36 HA 0.00 0.01 0.30 -0.75 4.34 3.91 1vndA10 ALA 36 HB3 0.01 0.04 0.12 -0.04 1.41 1.54 1vndA10 PRO 37 HA 0.01 0.12 0.53 -0.51 4.44 4.58 1vndA10 PRO 37 HB2 -0.03 0.03 -0.00 -0.04 2.28 2.23 1vndA10 PRO 37 HB3 -0.03 0.08 0.07 -0.04 2.02 2.10 1vndA10 PRO 37 HG2 -0.01 0.08 0.03 -0.04 2.03 2.08 1vndA10 PRO 37 HG3 -0.00 0.07 0.02 -0.04 2.03 2.08 1vndA10 PRO 37 HD2 -0.01 0.06 -0.09 -0.04 3.68 3.60 1vndA10 PRO 37 HD3 0.00 0.09 0.08 -0.04 3.65 3.78 1vndA10 GLU 38 H -0.03 0.26 -0.10 -0.55 8.60 8.18 1vndA10 GLU 38 HA -0.04 0.15 0.71 -0.75 4.29 4.36 1vndA10 GLU 38 HB2 -0.07 0.05 0.02 -0.04 2.09 2.05 1vndA10 GLU 38 HB3 -0.08 0.04 0.02 -0.04 1.99 1.93 1vndA10 GLU 38 HG2 -0.05 -0.05 0.01 -0.04 2.34 2.21 1vndA10 GLU 38 HG3 -0.06 0.09 0.05 -0.04 2.34 2.38 1vndA10 ARG 39 H -0.02 0.39 -0.04 -0.55 8.46 8.24 1vndA10 ARG 39 HA -0.08 0.13 0.37 -0.75 4.34 4.02 1vndA10 ARG 39 HB2 -0.06 0.18 -0.28 -0.04 1.90 1.70 1vndA10 ARG 39 HB3 -0.01 -0.08 -0.13 -0.04 1.80 1.54 1vndA10 ARG 39 HG2 -0.00 -0.08 -0.23 -0.04 1.67 1.31 1vndA10 ARG 39 HG3 -0.08 0.05 -0.08 -0.04 1.67 1.52 1vndA10 ARG 39 HD2 0.01 -0.06 -0.08 -0.04 3.22 3.05 1vndA10 ARG 39 HD3 0.03 -0.02 -0.08 -0.04 3.22 3.11 1vndA10 GLU 40 H 0.02 0.37 -0.06 -0.55 8.60 8.39 1vndA10 GLU 40 HA 0.02 0.06 0.46 -0.75 4.29 4.07 1vndA10 GLU 40 HB2 0.03 0.16 0.09 -0.04 2.09 2.33 1vndA10 GLU 40 HB3 0.02 -0.00 0.06 -0.04 1.99 2.03 1vndA10 GLU 40 HG2 0.02 -0.03 0.12 -0.04 2.34 2.40 1vndA10 GLU 40 HG3 0.02 0.01 0.06 -0.04 2.34 2.39 1vndA10 HIS 41 H 0.11 0.13 -0.47 -0.55 8.41 7.63 1vndA10 HIS 41 HA -0.01 0.11 0.51 -0.75 4.63 4.48 1vndA10 HIS 41 HB2 -0.02 0.19 0.11 -0.04 3.26 3.50 1vndA10 HIS 41 HB3 -0.03 0.05 0.03 -0.04 3.20 3.21 1vndA10 HIS 41 HD2 -0.01 -0.00 0.03 -0.04 6.97 6.94 1vndA10 HIS 41 HE1 -0.01 0.00 -0.01 -0.04 7.75 7.68 1vndA10 LEU 42 H 0.05 0.21 -0.41 -0.55 8.37 7.68 1vndA10 LEU 42 HA 0.00 0.10 0.54 -0.75 4.35 4.24 1vndA10 LEU 42 HB2 -0.01 0.15 0.12 -0.04 1.64 1.86 1vndA10 LEU 42 HB3 -0.03 0.14 0.09 -0.04 1.64 1.81 1vndA10 LEU 42 HG -0.05 0.05 -0.03 -0.04 1.64 1.57 1vndA10 LEU 42 HD13 -0.04 -0.02 -0.18 -0.04 0.93 0.66 1vndA10 LEU 42 HD23 -0.04 -0.01 0.00 -0.04 0.89 0.81 1vndA10 ALA 43 H -0.00 0.20 -0.34 -0.55 8.40 7.71 1vndA10 ALA 43 HA -0.01 0.04 0.42 -0.75 4.34 4.04 1vndA10 ALA 43 HB3 0.01 0.05 -0.08 -0.04 1.41 1.35 1vndA10 SER 44 H -0.05 0.23 -0.31 -0.55 8.46 7.78 1vndA10 SER 44 HA -0.04 0.13 0.70 -0.75 4.49 4.52 1vndA10 SER 44 HB2 -0.14 0.03 0.10 -0.04 3.95 3.90 1vndA10 SER 44 HB3 -0.09 -0.00 0.04 -0.04 3.93 3.84 1vndA10 LEU 45 H -0.10 0.15 -0.36 -0.55 8.37 7.52 1vndA10 LEU 45 HA -0.09 0.07 0.49 -0.75 4.35 4.08 1vndA10 LEU 45 HB2 -0.13 0.12 0.15 -0.04 1.64 1.74 1vndA10 LEU 45 HB3 -0.05 0.01 0.14 -0.04 1.64 1.70 1vndA10 LEU 45 HG -0.03 -0.02 0.03 -0.04 1.64 1.58 1vndA10 LEU 45 HD13 0.01 -0.01 -0.00 -0.04 0.93 0.88 1vndA10 LEU 45 HD23 -0.01 -0.01 -0.16 -0.04 0.89 0.67 1vndA10 ILE 46 H -0.03 0.17 -0.25 -0.55 8.25 7.58 1vndA10 ILE 46 HA -0.02 0.15 0.67 -0.75 4.18 4.23 1vndA10 ILE 46 HB -0.03 0.03 -0.03 -0.04 1.89 1.81 1vndA10 ILE 46 HG12 -0.03 0.06 0.00 -0.04 1.49 1.48 1vndA10 ILE 46 HG13 -0.03 -0.02 -0.31 -0.04 1.21 0.81 1vndA10 ILE 46 HG23 -0.02 -0.01 -0.06 -0.04 0.93 0.79 1vndA10 ILE 46 HD13 -0.11 -0.03 -0.08 -0.04 0.88 0.62 1vndA10 ARG 47 H -0.02 0.06 -0.33 -0.55 8.46 7.63 1vndA10 ARG 47 HA -0.01 0.10 0.27 -0.75 4.34 3.95 1vndA10 ARG 47 HB2 -0.01 0.01 -0.46 -0.04 1.90 1.41 1vndA10 ARG 47 HB3 0.01 0.11 0.27 -0.04 1.80 2.15 1vndA10 ARG 47 HG2 0.00 -0.04 -0.00 -0.04 1.67 1.59 1vndA10 ARG 47 HG3 0.00 -0.03 0.03 -0.04 1.67 1.63 1vndA10 ARG 47 HD2 -0.01 0.04 -0.01 -0.04 3.22 3.21 1vndA10 ARG 47 HD3 -0.01 0.04 -0.04 -0.04 3.22 3.17 1vndA10 LEU 48 H 0.01 0.51 0.23 -0.55 8.37 8.57 1vndA10 LEU 48 HA 0.04 0.18 0.77 -0.75 4.35 4.58 1vndA10 LEU 48 HB2 0.03 -0.02 -0.02 -0.04 1.64 1.60 1vndA10 LEU 48 HB3 0.07 -0.20 0.16 -0.04 1.64 1.64 1vndA10 LEU 48 HG 0.03 -0.01 -0.57 -0.04 1.64 1.05 1vndA10 LEU 48 HD13 0.02 -0.02 -0.13 -0.04 0.93 0.77 1vndA10 LEU 48 HD23 0.12 0.05 -0.06 -0.04 0.89 0.96 1vndA10 THR 49 H 0.06 0.12 0.17 -0.55 8.28 8.07 1vndA10 THR 49 HA 0.03 0.27 0.76 -0.75 4.39 4.70 1vndA10 THR 49 HB 0.03 0.13 0.06 -0.04 4.32 4.51 1vndA10 THR 49 HG23 0.03 -0.03 0.07 -0.04 1.22 1.25 1vndA10 PRO 50 HA 0.05 0.10 0.41 -0.51 4.44 4.48 1vndA10 PRO 50 HB2 0.03 0.04 0.04 -0.04 2.28 2.35 1vndA10 PRO 50 HB3 0.03 0.04 0.09 -0.04 2.02 2.15 1vndA10 PRO 50 HG2 0.02 0.08 0.08 -0.04 2.03 2.17 1vndA10 PRO 50 HG3 0.02 0.06 0.05 -0.04 2.03 2.13 1vndA10 PRO 50 HD2 0.03 0.12 0.24 -0.04 3.68 4.03 1vndA10 PRO 50 HD3 0.02 0.29 0.19 -0.04 3.65 4.12 1vndA10 THR 51 H 0.05 0.10 -0.28 -0.55 8.28 7.60 1vndA10 THR 51 HA 0.07 0.15 0.56 -0.75 4.39 4.42 1vndA10 THR 51 HB 0.05 0.02 0.02 -0.04 4.32 4.37 1vndA10 THR 51 HG23 0.04 0.02 -0.02 -0.04 1.22 1.21 1vndA10 GLN 52 H 0.09 0.13 -0.10 -0.55 8.47 8.04 1vndA10 GLN 52 HA 0.14 0.15 0.59 -0.75 4.36 4.49 1vndA10 GLN 52 HB2 0.19 0.05 0.05 -0.04 2.15 2.41 1vndA10 GLN 52 HB3 0.11 0.00 0.04 -0.04 2.02 2.13 1vndA10 GLN 52 HG2 0.10 0.01 0.15 -0.04 2.40 2.62 1vndA10 GLN 52 HG3 0.16 0.06 -0.14 -0.04 2.39 2.43 1vndA10 GLN 52 HE21 0.26 -0.01 -0.04 -0.04 6.97 7.13 1vndA10 GLN 52 HE22 0.06 0.17 -0.09 -0.04 7.69 7.80 1vndA10 VAL 53 H 0.12 0.28 -0.09 -0.55 8.24 8.00 1vndA10 VAL 53 HA 0.22 0.10 0.55 -0.75 4.13 4.25 1vndA10 VAL 53 HB 0.08 0.01 0.02 -0.04 2.12 2.19 1vndA10 VAL 53 HG13 0.07 0.03 0.00 -0.04 0.97 1.04 1vndA10 VAL 53 HG23 0.15 0.03 -0.08 -0.04 0.95 1.00 1vndA10 LYS 54 H 0.14 0.26 -0.27 -0.55 8.42 7.99 1vndA10 LYS 54 HA 0.18 0.06 0.40 -0.75 4.32 4.21 1vndA10 LYS 54 HB2 0.10 0.06 0.23 -0.04 1.87 2.21 1vndA10 LYS 54 HB3 0.09 0.01 -0.03 -0.04 1.79 1.82 1vndA10 LYS 54 HG2 0.08 -0.04 0.06 -0.04 1.46 1.52 1vndA10 LYS 54 HG3 0.06 0.00 0.06 -0.04 1.46 1.54 1vndA10 LYS 54 HD2 0.05 -0.03 0.01 -0.04 1.69 1.68 1vndA10 LYS 54 HD3 0.06 0.01 -0.00 -0.04 1.68 1.71 1vndA10 LYS 54 HE2 0.12 -0.02 0.08 -0.04 2.99 3.13 1vndA10 LYS 54 HE3 0.08 -0.00 0.03 -0.04 2.99 3.06 1vndA10 ILE 55 H 0.16 0.36 -0.21 -0.55 8.25 8.00 1vndA10 ILE 55 HA 0.10 0.08 0.58 -0.75 4.18 4.19 1vndA10 ILE 55 HB 0.06 -0.01 0.13 -0.04 1.89 2.03 1vndA10 ILE 55 HG12 0.07 -0.02 -0.08 -0.04 1.49 1.42 1vndA10 ILE 55 HG13 0.09 0.22 0.10 -0.04 1.21 1.57 1vndA10 ILE 55 HG23 0.11 0.01 -0.02 -0.04 0.93 0.98 1vndA10 ILE 55 HD13 0.05 -0.01 0.00 -0.04 0.88 0.88 1vndA10 TRP 56 H 0.34 0.31 -0.32 -0.55 7.97 7.75 1vndA10 TRP 56 HA 0.02 0.08 0.70 -0.75 4.62 4.66 1vndA10 TRP 56 HB2 -0.01 0.12 0.14 -0.04 3.23 3.44 1vndA10 TRP 56 HB3 -0.09 0.07 0.10 -0.04 3.23 3.26 1vndA10 TRP 56 HD1 0.01 0.01 0.01 -0.04 7.22 7.21 1vndA10 TRP 56 HE1 -0.22 -0.01 -0.02 -0.04 10.20 9.91 1vndA10 TRP 56 HE3 -1.56 0.06 -0.35 -0.04 7.59 5.70 1vndA10 TRP 56 HZ2 -0.75 -0.01 -0.05 -0.04 7.44 6.59 1vndA10 TRP 56 HZ3 -0.93 0.10 -0.09 -0.04 7.13 6.17 1vndA10 TRP 56 HH2 -0.69 0.01 -0.15 -0.04 7.19 6.32 1vndA10 PHE 57 H 0.48 0.40 -0.08 -0.55 8.34 8.58 1vndA10 PHE 57 HA 0.28 0.07 0.49 -0.75 4.62 4.71 1vndA10 PHE 57 HB2 0.20 0.08 0.12 -0.04 3.15 3.52 1vndA10 PHE 57 HB3 0.21 0.06 0.10 -0.04 3.06 3.40 1vndA10 PHE 57 HD2 0.32 0.18 0.08 -0.04 7.28 7.82 1vndA10 PHE 57 HE2 0.15 -0.00 -0.07 -0.04 7.38 7.42 1vndA10 PHE 57 HZ 0.05 0.05 0.02 -0.04 7.32 7.40 1vndA10 GLN 58 H 0.17 0.11 -0.32 -0.55 8.47 7.88 1vndA10 GLN 58 HA 0.09 0.11 0.60 -0.75 4.36 4.40 1vndA10 GLN 58 HB2 0.09 0.15 0.13 -0.04 2.15 2.48 1vndA10 GLN 58 HB3 0.04 0.02 0.08 -0.04 2.02 2.12 1vndA10 GLN 58 HG2 -0.01 0.01 -0.12 -0.04 2.40 2.24 1vndA10 GLN 58 HG3 0.03 -0.01 0.04 -0.04 2.39 2.41 1vndA10 GLN 58 HE21 0.05 0.03 -0.05 -0.04 6.97 6.96 1vndA10 GLN 58 HE22 0.04 -0.04 -0.05 -0.04 7.69 7.60 1vndA10 ASN 59 H -0.08 0.23 -0.28 -0.55 8.53 7.86 1vndA10 ASN 59 HA -0.16 0.13 0.41 -0.75 4.76 4.39 1vndA10 ASN 59 HB2 -0.21 0.10 0.09 -0.04 2.88 2.83 1vndA10 ASN 59 HB3 -0.22 -0.05 0.01 -0.04 2.79 2.48 1vndA10 ASN 59 HD21 -0.07 -0.03 0.02 -0.04 7.03 6.91 1vndA10 ASN 59 HD22 -0.03 -0.06 0.01 -0.04 7.74 7.62 1vndA10 HIS 60 H -0.27 0.30 -0.19 -0.55 8.41 7.71 1vndA10 HIS 60 HA -0.56 -0.06 0.55 -0.75 4.63 3.81 1vndA10 HIS 60 HB2 -1.19 0.22 0.13 -0.04 3.26 2.38 1vndA10 HIS 60 HB3 -1.38 -0.01 0.01 -0.04 3.20 1.78 1vndA10 HIS 60 HD2 -0.78 -0.03 0.04 -0.04 6.97 6.16 1vndA10 HIS 60 HE1 -0.58 -0.02 -0.01 -0.04 7.75 7.10 1vndA10 ARG 61 H -0.00 0.25 -0.54 -0.55 8.46 7.62 1vndA10 ARG 61 HA 0.34 0.04 0.62 -0.75 4.34 4.58 1vndA10 ARG 61 HB2 0.24 -0.04 0.11 -0.04 1.90 2.17 1vndA10 ARG 61 HB3 0.43 0.01 0.13 -0.04 1.80 2.33 1vndA10 ARG 61 HG2 0.19 0.18 0.06 -0.04 1.67 2.07 1vndA10 ARG 61 HG3 0.06 0.00 0.12 -0.04 1.67 1.82 1vndA10 ARG 61 HD2 0.24 0.03 0.03 -0.04 3.22 3.48 1vndA10 ARG 61 HD3 0.15 -0.01 0.05 -0.04 3.22 3.38 1vndA10 TYR 62 H -0.40 0.29 -0.24 -0.55 8.29 7.39 1vndA10 TYR 62 HA -0.12 0.21 0.01 -0.75 4.56 3.90 1vndA10 TYR 62 HB2 -0.03 0.00 -0.42 -0.04 3.06 2.57 1vndA10 TYR 62 HB3 0.04 0.06 -0.13 -0.04 2.98 2.91 1vndA10 TYR 62 HD2 -0.01 0.03 -0.15 -0.04 7.15 6.98 1vndA10 TYR 62 HE2 -0.03 -0.02 -0.02 -0.04 6.85 6.74 1vndA10 LYS 63 H -0.31 0.25 0.12 -0.55 8.42 7.92 1vndA10 LYS 63 HA -0.26 0.02 0.25 -0.75 4.32 3.58 1vndA10 LYS 63 HB2 -0.15 0.01 0.24 -0.04 1.87 1.93 1vndA10 LYS 63 HB3 -0.10 -0.03 0.16 -0.04 1.79 1.79 1vndA10 LYS 63 HG2 -0.02 0.25 0.28 -0.04 1.46 1.93 1vndA10 LYS 63 HG3 -0.04 -0.06 0.09 -0.04 1.46 1.41 1vndA10 LYS 63 HD2 0.08 -0.01 -0.26 -0.04 1.69 1.46 1vndA10 LYS 63 HD3 0.07 -0.03 -0.03 -0.04 1.68 1.65 1vndA10 LYS 63 HE2 -0.02 0.00 0.07 -0.04 2.99 3.00 1vndA10 LYS 63 HE3 0.00 -0.02 -0.01 -0.04 2.99 2.93 1vndA10 THR 64 H -0.08 0.13 0.07 -0.55 8.28 7.84 1vndA10 THR 64 HA -0.05 0.12 0.16 -0.75 4.39 3.87 1vndA10 THR 64 HB -0.23 -0.03 0.10 -0.04 4.32 4.11 1vndA10 THR 64 HG23 -0.01 0.01 -0.01 -0.04 1.22 1.17 1vndA10 LYS 65 H 0.16 0.23 0.08 -0.55 8.42 8.34 1vndA10 LYS 65 HA 0.02 0.09 0.68 -0.75 4.32 4.36 1vndA10 LYS 65 HB2 0.05 0.04 0.03 -0.04 1.87 1.95 1vndA10 LYS 65 HB3 0.09 0.01 0.06 -0.04 1.79 1.90 1vndA10 LYS 65 HG2 0.36 -0.02 0.09 -0.04 1.46 1.85 1vndA10 LYS 65 HG3 0.22 -0.01 0.14 -0.04 1.46 1.77 1vndA10 LYS 65 HD2 0.06 -0.01 0.00 -0.04 1.69 1.69 1vndA10 LYS 65 HD3 0.11 -0.01 0.01 -0.04 1.68 1.75 1vndA10 LYS 65 HE2 0.15 0.03 -0.04 -0.04 2.99 3.09 1vndA10 LYS 65 HE3 -0.06 -0.04 -0.01 -0.04 2.99 2.84 1vndA10 ARG 66 H -0.05 0.32 0.08 -0.55 8.46 8.26 1vndA10 ARG 66 HA -0.51 -0.01 0.15 -0.75 4.34 3.22 1vndA10 ARG 66 HB2 -0.11 -0.02 0.11 -0.04 1.90 1.84 1vndA10 ARG 66 HB3 -0.20 -0.03 -0.14 -0.04 1.80 1.39 1vndA10 ARG 66 HG2 -0.06 0.19 -0.04 -0.04 1.67 1.73 1vndA10 ARG 66 HG3 -0.06 -0.03 -0.03 -0.04 1.67 1.51 1vndA10 ARG 66 HD2 -0.07 -0.02 -0.21 -0.04 3.22 2.87 1vndA10 ARG 66 HD3 0.02 0.04 -0.12 -0.04 3.22 3.12 1vndA10 ALA 67 H -0.91 0.19 0.12 -0.55 8.40 7.25 1vndA10 ALA 67 HA -0.15 0.09 0.74 -0.75 4.34 4.26 1vndA10 ALA 67 HB3 -0.08 0.02 0.05 -0.04 1.41 1.36 1vndA10 GLN 68 H -0.10 0.24 0.03 -0.55 8.47 8.10 1vndA10 GLN 68 HA -0.07 0.07 0.59 -0.75 4.36 4.20 1vndA10 GLN 68 HB2 -0.04 0.03 0.18 -0.04 2.15 2.28 1vndA10 GLN 68 HB3 -0.02 0.02 0.05 -0.04 2.02 2.04 1vndA10 GLN 68 HG2 -0.12 0.00 -0.30 -0.04 2.40 1.95 1vndA10 GLN 68 HG3 -0.05 0.02 -0.03 -0.04 2.39 2.29 1vndA10 GLN 68 HE21 -0.07 0.03 -0.10 -0.04 6.97 6.79 1vndA10 GLN 68 HE22 -0.04 0.01 -0.07 -0.04 7.69 7.55 1vndA10 ASN 69 H 0.03 0.34 0.12 -0.55 8.53 8.47 1vndA10 ASN 69 HA 0.10 0.23 0.52 -0.75 4.76 4.86 1vndA10 ASN 69 HB2 0.14 -0.03 0.03 -0.04 2.88 2.97 1vndA10 ASN 69 HB3 0.01 0.01 -0.26 -0.04 2.79 2.51 1vndA10 ASN 69 HD21 0.28 0.05 -0.04 -0.04 7.03 7.28 1vndA10 ASN 69 HD22 0.01 -0.09 -0.27 -0.04 7.74 7.35 1vndA10 GLU 70 H 0.06 0.14 -0.10 -0.55 8.60 8.15 1vndA10 GLU 70 HA 0.07 -0.07 0.68 -0.75 4.29 4.22 1vndA10 GLU 70 HB2 0.04 0.02 0.04 -0.04 2.09 2.15 1vndA10 GLU 70 HB3 0.06 0.01 0.08 -0.04 1.99 2.10 1vndA10 GLU 70 HG2 0.03 -0.04 -0.02 -0.04 2.34 2.27 1vndA10 GLU 70 HG3 0.03 0.03 -0.23 -0.04 2.34 2.12 1vndA10 LYS 71 H 0.03 0.15 0.02 -0.55 8.42 8.07 1vndA10 LYS 71 HA 0.04 -0.04 0.36 -0.75 4.32 3.93 1vndA10 LYS 71 HB2 0.03 0.07 0.05 -0.04 1.87 1.97 1vndA10 LYS 71 HB3 0.03 0.01 0.07 -0.04 1.79 1.86 1vndA10 LYS 71 HG2 0.02 0.04 0.11 -0.04 1.46 1.59 1vndA10 LYS 71 HG3 0.02 -0.02 -0.01 -0.04 1.46 1.41 1vndA10 LYS 71 HD2 0.01 0.03 0.02 -0.04 1.69 1.71 1vndA10 LYS 71 HD3 0.02 -0.01 0.03 -0.04 1.68 1.67 1vndA10 LYS 71 HE2 0.01 0.02 0.02 -0.04 2.99 3.00 1vndA10 LYS 71 HE3 0.01 0.01 0.01 -0.04 2.99 2.99 1vndA10 GLY 72 H 0.03 0.08 -0.17 -0.55 8.43 7.82 1vndA10 GLY 72 HA2 -0.06 0.05 0.25 -0.51 4.01 3.74 1vndA10 GLY 72 HA3 -0.03 0.10 0.24 -0.51 4.01 3.82 1vndA10 TYR 73 H 0.18 0.46 0.09 -0.55 8.29 8.46 1vndA10 TYR 73 HA -0.03 0.12 0.29 -0.75 4.56 4.18 1vndA10 TYR 73 HB2 0.02 0.22 0.13 -0.04 3.06 3.39 1vndA10 TYR 73 HB3 0.01 0.01 0.00 -0.04 2.98 2.97 1vndA10 TYR 73 HD2 0.00 0.03 0.03 -0.04 7.15 7.18 1vndA10 TYR 73 HE2 0.00 -0.00 -0.02 -0.04 6.85 6.79 1vndA10 GLU 74 H 0.07 0.01 -0.25 -0.55 8.60 7.88 1vndA10 GLU 74 HA 0.03 0.18 0.72 -0.75 4.29 4.47 1vndA10 GLU 74 HB2 0.04 -0.05 0.16 -0.04 2.09 2.19 1vndA10 GLU 74 HB3 0.03 0.04 0.11 -0.04 1.99 2.13 1vndA10 GLU 74 HG2 0.05 0.03 -0.01 -0.04 2.34 2.36 1vndA10 GLU 74 HG3 0.06 0.08 -0.15 -0.04 2.34 2.30 1vndA10 GLY 75 H -0.07 0.35 -0.32 -0.55 8.43 7.85 1vndA10 GLY 75 HA2 -0.13 -0.00 0.31 -0.51 4.01 3.68 1vndA10 GLY 75 HA3 -0.03 0.08 0.78 -0.51 4.01 4.33 1vndA10 HIS 76 H 0.04 0.28 0.13 -0.55 8.41 8.31 1vndA10 HIS 76 HA -0.05 0.25 0.69 -0.75 4.63 4.77 1vndA10 HIS 76 HB2 -0.02 -0.06 -0.02 -0.04 3.26 3.12 1vndA10 HIS 76 HB3 -0.03 0.06 0.04 -0.04 3.20 3.23 1vndA10 HIS 76 HD2 -0.04 -0.00 0.04 -0.04 6.97 6.93 1vndA10 HIS 76 HE1 -0.01 -0.03 -0.05 -0.04 7.75 7.61 1vndA10 PRO 77 HA 0.02 0.03 0.17 -0.51 4.44 4.15 1vndA10 PRO 77 HB2 0.01 0.02 0.02 -0.04 2.28 2.29 1vndA10 PRO 77 HB3 -0.00 0.17 -0.10 -0.04 2.02 2.05 1vndA10 PRO 77 HG2 0.02 0.01 0.05 -0.04 2.03 2.07 1vndA10 PRO 77 HG3 -0.01 0.05 0.05 -0.04 2.03 2.07 1vndA10 PRO 77 HD2 0.09 0.09 0.18 -0.04 3.68 4.01 1vndA10 PRO 77 HD3 -0.03 0.21 0.11 -0.04 3.65 3.89