============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. TYR 4 0.840 19.254 11.723 46.138 -99.200 -91.000 TYR 11 0.840 17.237 13.116 53.966 -99.200 -91.000 TYR 24 0.840 5.507 21.545 40.906 -99.200 -91.000 HIS 27 0.900 6.544 27.376 42.532 -99.200 -91.000 TYR 38 0.840 13.043 27.261 53.607 -99.200 -91.000 HIS 40 0.900 14.060 30.656 49.744 -99.200 -91.000 TYR 42 0.840 20.042 26.725 45.415 -99.200 -91.000 TYR 45 0.840 22.908 33.764 45.485 -99.200 -91.000 PHE 48 1.000 25.574 22.969 44.792 -99.200 -91.000 PHE 50 1.000 21.205 22.389 40.884 -99.200 -91.000 TYR 56 0.840 17.967 25.431 38.892 -99.200 -91.000 TYR 57 0.840 10.570 28.127 42.349 -99.200 -91.000 TRP 59 1.040 9.595 21.113 50.650 -99.200 -91.000 TRP6 59 1.020 8.115 22.558 51.787 -99.200 -91.000 TYR 68 0.840 9.712 23.567 56.986 -99.200 -91.000 PHE 80 1.000 10.222 22.485 44.242 -99.200 -91.000 HIS 92 0.900 22.416 25.850 54.793 -99.200 -91.000 PHE 100 1.000 21.808 25.525 50.911 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bviA1 ALA 1 HA 0.00 -0.08 0.21 -0.75 4.34 3.72 1bviA1 ALA 1 HB3 -0.01 -0.01 0.01 -0.04 1.41 1.37 1bviA1 CYS 2 H -0.02 0.20 -0.02 -0.55 8.50 8.11 1bviA1 CYS 2 HA -0.00 0.06 0.50 -0.75 4.58 4.38 1bviA1 CYS 2 HB2 -0.02 -0.02 0.01 -0.04 2.97 2.90 1bviA1 CYS 2 HB3 -0.03 0.03 0.14 -0.04 2.97 3.08 1bviA1 ASP 3 H -0.01 0.31 -0.01 -0.55 8.40 8.14 1bviA1 ASP 3 HA -0.19 0.10 0.46 -0.75 4.63 4.25 1bviA1 ASP 3 HB2 -0.12 0.02 0.02 -0.04 2.71 2.59 1bviA1 ASP 3 HB3 -0.40 -0.00 0.03 -0.04 2.70 2.29 1bviA1 TYR 4 H 0.10 0.44 0.07 -0.55 8.29 8.35 1bviA1 TYR 4 HA 0.03 0.26 0.79 -0.75 4.56 4.88 1bviA1 TYR 4 HB2 0.16 -0.07 0.06 -0.04 3.06 3.16 1bviA1 TYR 4 HB3 0.08 -0.02 -0.13 -0.04 2.98 2.88 1bviA1 TYR 4 HD2 0.02 0.06 -0.17 -0.04 7.15 7.03 1bviA1 TYR 4 HE2 -0.01 -0.03 -0.07 -0.04 6.85 6.70 1bviA1 THR 5 H 0.09 0.87 -0.02 -0.55 8.28 8.66 1bviA1 THR 5 HA 0.02 0.25 0.91 -0.75 4.39 4.81 1bviA1 THR 5 HB 0.02 -0.02 0.15 -0.04 4.32 4.42 1bviA1 THR 5 HG23 -0.00 -0.03 -0.21 -0.04 1.22 0.95 1bviA1 CYS 6 H 0.03 0.72 0.08 -0.55 8.50 8.78 1bviA1 CYS 6 HA 0.07 0.14 0.74 -0.75 4.58 4.78 1bviA1 CYS 6 HB2 0.18 -0.06 0.14 -0.04 2.97 3.19 1bviA1 CYS 6 HB3 0.12 -0.05 -0.03 -0.04 2.97 2.97 1bviA1 GLY 7 H 0.04 0.28 -0.04 -0.55 8.43 8.16 1bviA1 GLY 7 HA2 0.02 0.09 0.28 -0.51 4.01 3.89 1bviA1 GLY 7 HA3 0.02 -0.04 0.51 -0.51 4.01 4.00 1bviA1 SER 8 H -0.01 0.10 0.23 -0.55 8.46 8.24 1bviA1 SER 8 HA -0.02 0.23 0.76 -0.75 4.49 4.70 1bviA1 SER 8 HB2 -0.02 0.02 0.12 -0.04 3.95 4.02 1bviA1 SER 8 HB3 -0.01 0.02 -0.01 -0.04 3.93 3.88 1bviA1 ASN 9 H -0.05 0.51 -0.00 -0.55 8.53 8.44 1bviA1 ASN 9 HA -0.18 0.10 0.72 -0.75 4.76 4.65 1bviA1 ASN 9 HB2 -0.09 0.10 0.19 -0.04 2.88 3.03 1bviA1 ASN 9 HB3 -0.55 0.01 -0.01 -0.04 2.79 2.20 1bviA1 ASN 9 HD21 0.04 -0.06 0.08 -0.04 7.03 7.05 1bviA1 ASN 9 HD22 0.10 0.01 0.08 -0.04 7.74 7.88 1bviA1 CYS 10 H -0.29 0.20 0.17 -0.55 8.50 8.03 1bviA1 CYS 10 HA -0.14 0.28 0.92 -0.75 4.58 4.88 1bviA1 CYS 10 HB2 -0.08 0.05 -0.10 -0.04 2.97 2.80 1bviA1 CYS 10 HB3 -0.11 -0.01 0.12 -0.04 2.97 2.92 1bviA1 TYR 11 H 0.07 0.73 0.28 -0.55 8.29 8.82 1bviA1 TYR 11 HA 0.05 0.16 1.02 -0.75 4.56 5.03 1bviA1 TYR 11 HB2 0.13 0.01 0.06 -0.04 3.06 3.22 1bviA1 TYR 11 HB3 0.06 -0.03 -0.01 -0.04 2.98 2.96 1bviA1 TYR 11 HD2 0.03 0.03 -0.13 -0.04 7.15 7.04 1bviA1 TYR 11 HE2 -0.01 0.02 -0.32 -0.04 6.85 6.50 1bviA1 SER 12 H 0.17 0.09 0.20 -0.55 8.46 8.37 1bviA1 SER 12 HA 0.09 0.22 0.78 -0.75 4.49 4.83 1bviA1 SER 12 HB2 0.05 -0.03 0.26 -0.04 3.95 4.19 1bviA1 SER 12 HB3 0.06 0.20 0.19 -0.04 3.93 4.34 1bviA1 SER 13 H 0.07 0.25 0.20 -0.55 8.46 8.43 1bviA1 SER 13 HA 0.20 0.13 0.41 -0.75 4.49 4.48 1bviA1 SER 13 HB2 0.04 -0.00 0.12 -0.04 3.95 4.07 1bviA1 SER 13 HB3 0.06 0.06 0.05 -0.04 3.93 4.06 1bviA1 SER 14 H 0.06 0.10 -0.07 -0.55 8.46 8.00 1bviA1 SER 14 HA 0.03 0.12 0.41 -0.75 4.49 4.30 1bviA1 SER 14 HB2 0.04 -0.03 0.05 -0.04 3.95 3.98 1bviA1 SER 14 HB3 0.03 0.08 0.00 -0.04 3.93 4.00 1bviA1 ASP 15 H 0.08 0.03 -0.27 -0.55 8.40 7.69 1bviA1 ASP 15 HA 0.06 0.12 0.40 -0.75 4.63 4.45 1bviA1 ASP 15 HB2 0.17 0.08 0.13 -0.04 2.71 3.05 1bviA1 ASP 15 HB3 0.13 0.07 -0.01 -0.04 2.70 2.84 1bviA1 VAL 16 H 0.05 0.41 -0.21 -0.55 8.24 7.95 1bviA1 VAL 16 HA -0.12 0.02 0.35 -0.75 4.13 3.63 1bviA1 VAL 16 HB 0.01 0.10 0.12 -0.04 2.12 2.31 1bviA1 VAL 16 HG13 -0.20 -0.01 -0.13 -0.04 0.97 0.60 1bviA1 VAL 16 HG23 -0.24 0.03 -0.06 -0.04 0.95 0.64 1bviA1 SER 17 H 0.01 0.58 -0.12 -0.55 8.46 8.38 1bviA1 SER 17 HA -0.04 0.01 0.34 -0.75 4.49 4.04 1bviA1 SER 17 HB2 -0.00 0.05 0.12 -0.04 3.95 4.07 1bviA1 SER 17 HB3 -0.00 0.04 0.15 -0.04 3.93 4.08 1bviA1 THR 18 H 0.01 0.59 -0.18 -0.55 8.28 8.14 1bviA1 THR 18 HA -0.01 0.03 0.43 -0.75 4.39 4.09 1bviA1 THR 18 HB 0.03 0.09 0.14 -0.04 4.32 4.54 1bviA1 THR 18 HG23 0.04 -0.01 -0.08 -0.04 1.22 1.12 1bviA1 ALA 19 H 0.03 0.54 -0.07 -0.55 8.40 8.35 1bviA1 ALA 19 HA 0.24 0.00 0.50 -0.75 4.34 4.33 1bviA1 ALA 19 HB3 0.09 0.03 0.12 -0.04 1.41 1.62 1bviA1 GLN 20 H -0.00 0.74 -0.07 -0.55 8.47 8.59 1bviA1 GLN 20 HA -0.08 -0.01 0.32 -0.75 4.36 3.83 1bviA1 GLN 20 HB2 -0.05 -0.00 0.03 -0.04 2.15 2.08 1bviA1 GLN 20 HB3 -0.10 0.11 0.10 -0.04 2.02 2.09 1bviA1 GLN 20 HG2 -0.32 0.01 -0.25 -0.04 2.40 1.80 1bviA1 GLN 20 HG3 -0.14 -0.06 -0.12 -0.04 2.39 2.03 1bviA1 GLN 20 HE21 -0.10 -0.05 -0.25 -0.04 6.97 6.53 1bviA1 GLN 20 HE22 -0.21 -0.00 -0.31 -0.04 7.69 7.13 1bviA1 ALA 21 H -0.10 0.53 -0.22 -0.55 8.40 8.07 1bviA1 ALA 21 HA -0.17 0.01 0.35 -0.75 4.34 3.77 1bviA1 ALA 21 HB3 -0.08 0.04 0.11 -0.04 1.41 1.44 1bviA1 ALA 22 H -0.10 0.41 -0.24 -0.55 8.40 7.93 1bviA1 ALA 22 HA -0.15 0.02 0.48 -0.75 4.34 3.95 1bviA1 ALA 22 HB3 0.08 0.04 0.13 -0.04 1.41 1.62 1bviA1 GLY 23 H -0.74 0.57 -0.06 -0.55 8.43 7.66 1bviA1 GLY 23 HA2 -2.15 0.03 0.39 -0.51 4.01 1.78 1bviA1 GLY 23 HA3 -1.43 0.03 0.28 -0.51 4.01 2.38 1bviA1 TYR 24 H -0.61 0.68 -0.11 -0.55 8.29 7.70 1bviA1 TYR 24 HA -0.53 0.01 0.37 -0.75 4.56 3.66 1bviA1 TYR 24 HB2 -0.90 0.02 0.06 -0.04 3.06 2.19 1bviA1 TYR 24 HB3 -0.41 0.07 0.08 -0.04 2.98 2.69 1bviA1 TYR 24 HD2 -0.22 0.01 -0.09 -0.04 7.15 6.80 1bviA1 TYR 24 HE2 0.03 0.00 -0.06 -0.04 6.85 6.78 1bviA1 LYS 25 H -0.24 0.45 -0.26 -0.55 8.42 7.81 1bviA1 LYS 25 HA -0.17 -0.00 0.37 -0.75 4.32 3.76 1bviA1 LYS 25 HB2 -0.10 0.10 0.16 -0.04 1.87 1.99 1bviA1 LYS 25 HB3 -0.16 0.11 0.15 -0.04 1.79 1.85 1bviA1 LYS 25 HG2 -0.07 -0.03 -0.00 -0.04 1.46 1.31 1bviA1 LYS 25 HG3 -0.10 -0.01 -0.15 -0.04 1.46 1.16 1bviA1 LYS 25 HD2 -0.10 -0.02 0.10 -0.04 1.69 1.63 1bviA1 LYS 25 HD3 -0.05 -0.01 0.02 -0.04 1.68 1.60 1bviA1 LYS 25 HE2 -0.05 -0.02 -0.01 -0.04 2.99 2.87 1bviA1 LYS 25 HE3 -0.07 -0.00 -0.01 -0.04 2.99 2.87 1bviA1 LEU 26 H -0.32 0.45 -0.14 -0.55 8.37 7.82 1bviA1 LEU 26 HA -0.12 -0.02 0.44 -0.75 4.35 3.89 1bviA1 LEU 26 HB2 -0.30 0.10 0.18 -0.04 1.64 1.57 1bviA1 LEU 26 HB3 -0.05 0.24 0.01 -0.04 1.64 1.81 1bviA1 LEU 26 HG -0.24 0.12 0.05 -0.04 1.64 1.52 1bviA1 LEU 26 HD13 0.09 -0.02 -0.10 -0.04 0.93 0.87 1bviA1 LEU 26 HD23 -0.03 -0.04 -0.07 -0.04 0.89 0.72 1bviA1 HIS 27 H -0.16 0.43 -0.16 -0.55 8.41 7.98 1bviA1 HIS 27 HA -0.17 0.08 0.42 -0.75 4.63 4.21 1bviA1 HIS 27 HB2 -0.17 -0.02 0.07 -0.04 3.26 3.10 1bviA1 HIS 27 HB3 -0.37 0.14 0.19 -0.04 3.20 3.12 1bviA1 HIS 27 HD2 -0.56 0.02 -0.10 -0.04 6.97 6.29 1bviA1 HIS 27 HE1 -0.29 -0.05 -0.08 -0.04 7.75 7.29 1bviA1 GLU 28 H -0.41 0.59 -0.12 -0.55 8.60 8.11 1bviA1 GLU 28 HA -0.49 -0.01 0.39 -0.75 4.29 3.43 1bviA1 GLU 28 HB2 -0.53 0.12 0.13 -0.04 2.09 1.77 1bviA1 GLU 28 HB3 -0.24 0.10 0.12 -0.04 1.99 1.93 1bviA1 GLU 28 HG2 -0.15 -0.02 -0.03 -0.04 2.34 2.09 1bviA1 GLU 28 HG3 -0.23 -0.03 0.06 -0.04 2.34 2.10 1bviA1 ASP 29 H -0.19 0.41 -0.23 -0.55 8.40 7.84 1bviA1 ASP 29 HA -0.11 0.05 0.60 -0.75 4.63 4.42 1bviA1 ASP 29 HB2 -0.09 0.03 0.07 -0.04 2.71 2.68 1bviA1 ASP 29 HB3 -0.07 -0.08 0.11 -0.04 2.70 2.62 1bviA1 GLY 30 H -0.19 0.34 -0.48 -0.55 8.43 7.55 1bviA1 GLY 30 HA2 -0.10 0.04 0.31 -0.51 4.01 3.75 1bviA1 GLY 30 HA3 -0.08 -0.04 0.39 -0.51 4.01 3.78 1bviA1 GLU 31 H -0.05 0.63 0.04 -0.55 8.60 8.67 1bviA1 GLU 31 HA 0.02 0.14 0.90 -0.75 4.29 4.60 1bviA1 GLU 31 HB2 -0.01 -0.05 0.03 -0.04 2.09 2.02 1bviA1 GLU 31 HB3 0.03 -0.03 -0.00 -0.04 1.99 1.94 1bviA1 GLU 31 HG2 -0.00 0.01 -0.08 -0.04 2.34 2.22 1bviA1 GLU 31 HG3 -0.03 0.13 -0.35 -0.04 2.34 2.05 1bviA1 THR 32 H 0.07 0.18 0.15 -0.55 8.28 8.14 1bviA1 THR 32 HA 0.21 0.40 0.74 -0.75 4.39 4.99 1bviA1 THR 32 HB 0.18 -0.13 -0.35 -0.04 4.32 3.97 1bviA1 THR 32 HG23 0.13 0.04 -0.41 -0.04 1.22 0.94 1bviA1 VAL 33 H 0.36 0.68 0.26 -0.55 8.24 8.98 1bviA1 VAL 33 HA 0.12 0.18 0.86 -0.75 4.13 4.54 1bviA1 VAL 33 HB 0.01 -0.11 -0.17 -0.04 2.12 1.81 1bviA1 VAL 33 HG13 0.11 0.02 -0.25 -0.04 0.97 0.81 1bviA1 VAL 33 HG23 0.42 0.03 -0.12 -0.04 0.95 1.24 1bviA1 GLY 34 H 0.09 0.16 0.17 -0.55 8.43 8.31 1bviA1 GLY 34 HA2 0.15 0.33 0.52 -0.51 4.01 4.51 1bviA1 GLY 34 HA3 0.37 0.08 0.64 -0.51 4.01 4.59 1bviA1 SER 35 H 0.14 0.22 0.20 -0.55 8.46 8.47 1bviA1 SER 35 HA 0.05 0.12 0.45 -0.75 4.49 4.36 1bviA1 SER 35 HB2 0.04 0.03 0.11 -0.04 3.95 4.10 1bviA1 SER 35 HB3 0.07 0.01 0.16 -0.04 3.93 4.12 1bviA1 ASN 36 H 0.09 0.02 -0.26 -0.55 8.53 7.83 1bviA1 ASN 36 HA -0.07 0.23 0.81 -0.75 4.76 4.97 1bviA1 ASN 36 HB2 0.02 -0.08 0.02 -0.04 2.88 2.80 1bviA1 ASN 36 HB3 -0.54 0.04 0.02 -0.04 2.79 2.27 1bviA1 ASN 36 HD21 0.00 -0.03 -0.01 -0.04 7.03 6.96 1bviA1 ASN 36 HD22 -0.12 0.05 0.05 -0.04 7.74 7.67 1bviA1 SER 37 H 0.03 0.33 -0.58 -0.55 8.46 7.70 1bviA1 SER 37 HA 0.11 0.05 0.09 -0.75 4.49 3.99 1bviA1 SER 37 HB2 -0.00 0.06 -0.19 -0.04 3.95 3.77 1bviA1 SER 37 HB3 0.07 0.02 -0.03 -0.04 3.93 3.95 1bviA1 TYR 38 H 0.33 0.42 0.11 -0.55 8.29 8.60 1bviA1 TYR 38 HA 0.30 0.09 0.57 -0.75 4.56 4.77 1bviA1 TYR 38 HB2 0.29 -0.04 0.11 -0.04 3.06 3.38 1bviA1 TYR 38 HB3 0.39 0.02 0.12 -0.04 2.98 3.47 1bviA1 TYR 38 HD2 0.00 0.08 -0.02 -0.04 7.15 7.17 1bviA1 TYR 38 HE2 0.01 -0.06 -0.09 -0.04 6.85 6.67 1bviA1 PRO 39 HA 0.55 0.13 0.55 -0.51 4.44 5.16 1bviA1 PRO 39 HB2 0.19 -0.03 -0.06 -0.04 2.28 2.35 1bviA1 PRO 39 HB3 0.46 -0.07 0.06 -0.04 2.02 2.43 1bviA1 PRO 39 HG2 0.14 0.02 0.07 -0.04 2.03 2.22 1bviA1 PRO 39 HG3 0.06 0.16 0.13 -0.04 2.03 2.33 1bviA1 PRO 39 HD2 0.18 0.36 0.45 -0.04 3.68 4.64 1bviA1 PRO 39 HD3 0.10 -0.01 0.17 -0.04 3.65 3.87 1bviA1 HIS 40 H 0.01 0.29 0.32 -0.55 8.41 8.49 1bviA1 HIS 40 HA 0.22 0.17 0.71 -0.75 4.63 4.97 1bviA1 HIS 40 HB2 0.08 -0.11 0.19 -0.04 3.26 3.37 1bviA1 HIS 40 HB3 0.06 0.41 0.04 -0.04 3.20 3.67 1bviA1 HIS 40 HD2 -0.45 0.24 -0.17 -0.04 6.97 6.55 1bviA1 HIS 40 HE1 0.17 -0.11 -0.02 -0.04 7.75 7.75 1bviA1 LYS 41 H 0.28 0.14 0.16 -0.55 8.42 8.44 1bviA1 LYS 41 HA -0.24 0.22 0.58 -0.75 4.32 4.13 1bviA1 LYS 41 HB2 0.07 -0.01 0.16 -0.04 1.87 2.05 1bviA1 LYS 41 HB3 -0.06 -0.05 -0.07 -0.04 1.79 1.57 1bviA1 LYS 41 HG2 -0.43 0.08 0.07 -0.04 1.46 1.13 1bviA1 LYS 41 HG3 0.04 0.02 0.05 -0.04 1.46 1.53 1bviA1 LYS 41 HD2 0.02 0.01 0.02 -0.04 1.69 1.70 1bviA1 LYS 41 HD3 -0.07 -0.03 -0.01 -0.04 1.68 1.53 1bviA1 LYS 41 HE2 -0.01 -0.01 0.01 -0.04 2.99 2.94 1bviA1 LYS 41 HE3 -0.13 -0.05 0.01 -0.04 2.99 2.79 1bviA1 TYR 42 H -0.09 0.77 0.20 -0.55 8.29 8.61 1bviA1 TYR 42 HA -0.04 0.12 0.80 -0.75 4.56 4.68 1bviA1 TYR 42 HB2 -0.15 0.04 -0.11 -0.04 3.06 2.81 1bviA1 TYR 42 HB3 -0.10 -0.03 -0.15 -0.04 2.98 2.66 1bviA1 TYR 42 HD2 -0.05 0.09 -0.08 -0.04 7.15 7.06 1bviA1 TYR 42 HE2 -0.01 0.06 -0.07 -0.04 6.85 6.79 1bviA1 ASN 43 H -0.56 0.20 0.05 -0.55 8.53 7.67 1bviA1 ASN 43 HA -0.22 0.18 0.55 -0.75 4.76 4.51 1bviA1 ASN 43 HB2 -1.35 -0.05 0.03 -0.04 2.88 1.47 1bviA1 ASN 43 HB3 -0.35 0.06 0.07 -0.04 2.79 2.53 1bviA1 ASN 43 HD21 -0.07 0.04 -0.08 -0.04 7.03 6.87 1bviA1 ASN 43 HD22 -0.13 0.02 -0.07 -0.04 7.74 7.52 1bviA1 ASN 44 H -1.39 0.02 -0.31 -0.55 8.53 6.31 1bviA1 ASN 44 HA -0.46 -0.05 0.26 -0.75 4.76 3.74 1bviA1 ASN 44 HB2 0.20 0.03 -0.17 -0.04 2.88 2.90 1bviA1 ASN 44 HB3 0.03 0.27 0.16 -0.04 2.79 3.21 1bviA1 ASN 44 HD21 -0.16 0.37 0.04 -0.04 7.03 7.23 1bviA1 ASN 44 HD22 0.12 0.05 0.03 -0.04 7.74 7.90 1bviA1 TYR 45 H -0.49 0.05 -0.05 -0.55 8.29 7.25 1bviA1 TYR 45 HA -0.11 0.19 0.38 -0.75 4.56 4.26 1bviA1 TYR 45 HB2 -0.07 -0.05 0.05 -0.04 3.06 2.95 1bviA1 TYR 45 HB3 -0.06 0.07 -0.01 -0.04 2.98 2.94 1bviA1 TYR 45 HD2 -0.03 0.06 -0.04 -0.04 7.15 7.09 1bviA1 TYR 45 HE2 -0.02 0.05 -0.02 -0.04 6.85 6.82 1bviA1 GLU 46 H -0.14 -0.05 -0.20 -0.55 8.60 7.67 1bviA1 GLU 46 HA -0.16 0.13 0.37 -0.75 4.29 3.87 1bviA1 GLU 46 HB2 -0.84 -0.12 -0.05 -0.04 2.09 1.04 1bviA1 GLU 46 HB3 -1.05 0.08 -0.04 -0.04 1.99 0.94 1bviA1 GLU 46 HG2 -0.02 0.22 0.06 -0.04 2.34 2.57 1bviA1 GLU 46 HG3 -0.05 0.07 0.07 -0.04 2.34 2.38 1bviA1 GLY 47 H -0.21 0.22 -0.67 -0.55 8.43 7.22 1bviA1 GLY 47 HA2 -0.12 0.12 0.26 -0.51 4.01 3.75 1bviA1 GLY 47 HA3 -0.13 0.08 0.33 -0.51 4.01 3.78 1bviA1 PHE 48 H -0.41 -0.09 -0.17 -0.55 8.34 7.12 1bviA1 PHE 48 HA -0.23 0.11 0.40 -0.75 4.62 4.15 1bviA1 PHE 48 HB2 -1.24 -0.06 -0.06 -0.04 3.15 1.76 1bviA1 PHE 48 HB3 -0.74 0.04 -0.12 -0.04 3.06 2.21 1bviA1 PHE 48 HD2 -0.07 0.01 -0.10 -0.04 7.28 7.08 1bviA1 PHE 48 HE2 0.04 -0.02 -0.13 -0.04 7.38 7.23 1bviA1 PHE 48 HZ 0.11 0.05 -0.62 -0.04 7.32 6.82 1bviA1 ASP 49 H -0.04 0.12 0.06 -0.55 8.40 8.00 1bviA1 ASP 49 HA -0.05 0.21 0.72 -0.75 4.63 4.75 1bviA1 ASP 49 HB2 0.00 -0.05 0.19 -0.04 2.71 2.81 1bviA1 ASP 49 HB3 0.02 0.02 0.10 -0.04 2.70 2.80 1bviA1 PHE 50 H -0.12 0.31 -0.10 -0.55 8.34 7.87 1bviA1 PHE 50 HA -0.02 0.09 0.52 -0.75 4.62 4.46 1bviA1 PHE 50 HB2 -0.00 0.07 0.03 -0.04 3.15 3.20 1bviA1 PHE 50 HB3 -0.03 -0.05 0.01 -0.04 3.06 2.94 1bviA1 PHE 50 HD2 -0.50 0.12 -0.11 -0.04 7.28 6.75 1bviA1 PHE 50 HE2 -0.24 -0.04 -0.20 -0.04 7.38 6.86 1bviA1 PHE 50 HZ -0.16 -0.05 -0.20 -0.04 7.32 6.87 1bviA1 SER 51 H 0.17 0.15 0.21 -0.55 8.46 8.44 1bviA1 SER 51 HA 0.10 0.14 0.56 -0.75 4.49 4.54 1bviA1 SER 51 HB2 0.07 -0.00 0.09 -0.04 3.95 4.07 1bviA1 SER 51 HB3 0.06 -0.02 0.06 -0.04 3.93 3.99 1bviA1 VAL 52 H 0.14 0.01 -0.06 -0.55 8.24 7.77 1bviA1 VAL 52 HA 0.08 0.15 0.76 -0.75 4.13 4.36 1bviA1 VAL 52 HB 0.07 -0.00 -0.01 -0.04 2.12 2.14 1bviA1 VAL 52 HG13 0.04 -0.01 -0.12 -0.04 0.97 0.83 1bviA1 VAL 52 HG23 0.09 -0.00 -0.23 -0.04 0.95 0.77 1bviA1 SER 53 H 0.06 0.07 0.10 -0.55 8.46 8.14 1bviA1 SER 53 HA 0.08 0.13 0.56 -0.75 4.49 4.51 1bviA1 SER 53 HB2 -0.02 0.03 0.11 -0.04 3.95 4.03 1bviA1 SER 53 HB3 0.03 0.01 0.07 -0.04 3.93 4.00 1bviA1 SER 54 H -0.19 0.07 0.11 -0.55 8.46 7.91 1bviA1 SER 54 HA -1.17 0.11 0.26 -0.75 4.49 2.94 1bviA1 SER 54 HB2 -0.54 -0.10 0.16 -0.04 3.95 3.44 1bviA1 SER 54 HB3 -0.65 0.04 0.07 -0.04 3.93 3.35 1bviA1 PRO 55 HA -0.43 0.02 0.41 -0.51 4.44 3.93 1bviA1 PRO 55 HB2 -0.43 0.10 -0.01 -0.04 2.28 1.90 1bviA1 PRO 55 HB3 -0.17 0.03 0.11 -0.04 2.02 1.95 1bviA1 PRO 55 HG2 0.05 -0.04 0.08 -0.04 2.03 2.08 1bviA1 PRO 55 HG3 0.04 0.07 0.08 -0.04 2.03 2.18 1bviA1 PRO 55 HD2 -0.03 0.10 0.50 -0.04 3.68 4.22 1bviA1 PRO 55 HD3 -0.07 0.09 0.12 -0.04 3.65 3.75 1bviA1 TYR 56 H -0.34 0.20 0.21 -0.55 8.29 7.81 1bviA1 TYR 56 HA -0.25 0.35 0.96 -0.75 4.56 4.86 1bviA1 TYR 56 HB2 0.01 0.18 0.11 -0.04 3.06 3.32 1bviA1 TYR 56 HB3 -0.15 -0.04 0.01 -0.04 2.98 2.75 1bviA1 TYR 56 HD2 -0.05 0.06 -0.18 -0.04 7.15 6.94 1bviA1 TYR 56 HE2 0.06 0.07 -0.26 -0.04 6.85 6.68 1bviA1 TYR 57 H -0.30 0.54 0.38 -0.55 8.29 8.36 1bviA1 TYR 57 HA -0.17 0.16 0.90 -0.75 4.56 4.69 1bviA1 TYR 57 HB2 -1.41 -0.03 -0.02 -0.04 3.06 1.56 1bviA1 TYR 57 HB3 -0.45 0.06 -0.13 -0.04 2.98 2.43 1bviA1 TYR 57 HD2 -0.24 0.01 -0.38 -0.04 7.15 6.50 1bviA1 TYR 57 HE2 -0.06 -0.02 -0.16 -0.04 6.85 6.56 1bviA1 GLU 58 H -0.11 0.56 0.25 -0.55 8.60 8.75 1bviA1 GLU 58 HA -0.22 0.29 1.10 -0.75 4.29 4.71 1bviA1 GLU 58 HB2 -0.22 -0.01 -0.01 -0.04 2.09 1.80 1bviA1 GLU 58 HB3 -0.30 -0.10 -0.02 -0.04 1.99 1.53 1bviA1 GLU 58 HG2 -0.19 0.10 -0.01 -0.04 2.34 2.20 1bviA1 GLU 58 HG3 -0.10 -0.01 -0.03 -0.04 2.34 2.15 1bviA1 TRP 59 H 0.01 0.50 0.33 -0.55 7.97 8.26 1bviA1 TRP 59 HA -0.11 0.13 0.74 -0.75 4.62 4.62 1bviA1 TRP 59 HB2 0.26 0.05 -0.14 -0.04 3.23 3.37 1bviA1 TRP 59 HB3 0.18 -0.02 0.02 -0.04 3.23 3.37 1bviA1 TRP 59 HD1 -0.00 -0.15 -0.27 -0.04 7.22 6.75 1bviA1 TRP 59 HE1 0.02 -0.09 0.12 -0.04 10.20 10.21 1bviA1 TRP 59 HE3 0.21 -0.03 -0.01 -0.04 7.59 7.72 1bviA1 TRP 59 HZ2 0.12 -0.00 -0.02 -0.04 7.44 7.50 1bviA1 TRP 59 HZ3 0.30 0.18 -0.34 -0.04 7.13 7.23 1bviA1 TRP 59 HH2 0.18 0.05 -0.11 -0.04 7.19 7.26 1bviA1 PRO 60 HA -0.54 0.26 0.72 -0.51 4.44 4.37 1bviA1 PRO 60 HB2 -1.17 -0.12 0.03 -0.04 2.28 0.98 1bviA1 PRO 60 HB3 -0.78 0.28 0.13 -0.04 2.02 1.61 1bviA1 PRO 60 HG2 -2.05 -0.03 0.03 -0.04 2.03 -0.06 1bviA1 PRO 60 HG3 -1.52 0.07 -0.01 -0.04 2.03 0.53 1bviA1 PRO 60 HD2 -2.06 0.08 0.17 -0.04 3.68 1.83 1bviA1 PRO 60 HD3 -1.05 0.14 0.18 -0.04 3.65 2.88 1bviA1 ILE 61 H -0.33 0.50 0.16 -0.55 8.25 8.03 1bviA1 ILE 61 HA -0.20 0.13 0.81 -0.75 4.18 4.16 1bviA1 ILE 61 HB -0.26 0.02 -0.07 -0.04 1.89 1.53 1bviA1 ILE 61 HG12 -0.79 -0.01 -0.34 -0.04 1.49 0.32 1bviA1 ILE 61 HG13 -0.24 0.04 -0.03 -0.04 1.21 0.94 1bviA1 ILE 61 HG23 -0.45 -0.01 -0.21 -0.04 0.93 0.22 1bviA1 ILE 61 HD13 -0.57 -0.02 -0.21 -0.04 0.88 0.03 1bviA1 LEU 62 H -0.06 0.26 0.08 -0.55 8.37 8.09 1bviA1 LEU 62 HA 0.01 0.17 0.91 -0.75 4.35 4.69 1bviA1 LEU 62 HB2 0.04 0.14 0.06 -0.04 1.64 1.84 1bviA1 LEU 62 HB3 0.04 -0.12 0.01 -0.04 1.64 1.53 1bviA1 LEU 62 HG -0.03 0.01 -0.17 -0.04 1.64 1.41 1bviA1 LEU 62 HD13 0.09 -0.01 -0.27 -0.04 0.93 0.70 1bviA1 LEU 62 HD23 -0.04 0.03 -0.18 -0.04 0.89 0.65 1bviA1 SER 63 H 0.12 0.18 0.17 -0.55 8.46 8.39 1bviA1 SER 63 HA 0.26 0.13 0.34 -0.75 4.49 4.46 1bviA1 SER 63 HB2 -0.02 0.06 0.10 -0.04 3.95 4.05 1bviA1 SER 63 HB3 0.06 -0.01 0.14 -0.04 3.93 4.08 1bviA1 SER 64 H 0.07 0.00 -0.30 -0.55 8.46 7.69 1bviA1 SER 64 HA 0.04 0.15 0.48 -0.75 4.49 4.40 1bviA1 SER 64 HB2 0.03 0.06 0.07 -0.04 3.95 4.07 1bviA1 SER 64 HB3 0.03 0.01 0.06 -0.04 3.93 3.99 1bviA1 GLY 65 H 0.09 0.39 -0.38 -0.55 8.43 7.99 1bviA1 GLY 65 HA2 0.09 0.02 0.29 -0.51 4.01 3.90 1bviA1 GLY 65 HA3 0.06 0.15 0.61 -0.51 4.01 4.32 1bviA1 ASP 66 H 0.05 -0.07 -0.39 -0.55 8.40 7.44 1bviA1 ASP 66 HA 0.05 0.13 0.52 -0.75 4.63 4.58 1bviA1 ASP 66 HB2 0.04 -0.10 -0.10 -0.04 2.71 2.51 1bviA1 ASP 66 HB3 0.04 0.09 -0.01 -0.04 2.70 2.78 1bviA1 VAL 67 H 0.07 0.14 0.10 -0.55 8.24 8.01 1bviA1 VAL 67 HA 0.16 0.09 0.63 -0.75 4.13 4.25 1bviA1 VAL 67 HB 0.11 -0.02 0.08 -0.04 2.12 2.25 1bviA1 VAL 67 HG13 0.32 0.06 -0.07 -0.04 0.97 1.24 1bviA1 VAL 67 HG23 0.10 0.01 -0.02 -0.04 0.95 1.00 1bviA1 TYR 68 H 0.18 0.18 0.12 -0.55 8.29 8.22 1bviA1 TYR 68 HA -0.10 -0.06 0.31 -0.75 4.56 3.96 1bviA1 TYR 68 HB2 -0.57 0.09 0.04 -0.04 3.06 2.58 1bviA1 TYR 68 HB3 -1.01 0.08 0.08 -0.04 2.98 2.09 1bviA1 TYR 68 HD2 -0.55 0.08 -0.15 -0.04 7.15 6.49 1bviA1 TYR 68 HE2 0.03 0.11 -0.54 -0.04 6.85 6.41 1bviA1 SER 69 H -0.52 -0.02 0.08 -0.55 8.46 7.46 1bviA1 SER 69 HA -0.10 0.27 0.75 -0.75 4.49 4.66 1bviA1 SER 69 HB2 -0.05 0.01 0.18 -0.04 3.95 4.05 1bviA1 SER 69 HB3 -0.01 0.13 -0.11 -0.04 3.93 3.89 1bviA1 GLY 70 H -1.74 0.13 -0.10 -0.55 8.43 6.17 1bviA1 GLY 70 HA2 -0.19 -0.02 0.20 -0.51 4.01 3.49 1bviA1 GLY 70 HA3 -0.15 0.24 0.78 -0.51 4.01 4.37 1bviA1 GLY 71 H -0.35 -0.05 -0.25 -0.55 8.43 7.24 1bviA1 GLY 71 HA2 0.01 0.16 0.50 -0.51 4.01 4.17 1bviA1 GLY 71 HA3 -0.00 -0.01 0.32 -0.51 4.01 3.81 1bviA1 SER 72 H 0.08 0.12 0.09 -0.55 8.46 8.21 1bviA1 SER 72 HA 0.12 0.17 0.61 -0.75 4.49 4.63 1bviA1 SER 72 HB2 0.05 0.02 0.14 -0.04 3.95 4.12 1bviA1 SER 72 HB3 0.05 -0.02 0.14 -0.04 3.93 4.06 1bviA1 PRO 73 HA -0.40 0.03 0.41 -0.51 4.44 3.97 1bviA1 PRO 73 HB2 -0.38 0.12 -0.04 -0.04 2.28 1.94 1bviA1 PRO 73 HB3 -0.62 -0.01 0.05 -0.04 2.02 1.40 1bviA1 PRO 73 HG2 0.01 0.07 0.09 -0.04 2.03 2.16 1bviA1 PRO 73 HG3 0.13 0.02 0.06 -0.04 2.03 2.21 1bviA1 PRO 73 HD2 0.09 0.03 0.29 -0.04 3.68 4.05 1bviA1 PRO 73 HD3 0.20 0.31 0.26 -0.04 3.65 4.38 1bviA1 GLY 74 H -0.01 0.02 -0.18 -0.55 8.43 7.72 1bviA1 GLY 74 HA2 0.01 0.01 0.30 -0.51 4.01 3.82 1bviA1 GLY 74 HA3 -0.02 0.06 0.51 -0.51 4.01 4.06 1bviA1 ALA 75 H 0.03 0.07 0.21 -0.55 8.40 8.16 1bviA1 ALA 75 HA 0.17 0.27 0.70 -0.75 4.34 4.73 1bviA1 ALA 75 HB3 0.09 -0.05 0.13 -0.04 1.41 1.53 1bviA1 ASP 76 H 0.00 0.10 0.10 -0.55 8.40 8.06 1bviA1 ASP 76 HA 0.01 0.24 1.06 -0.75 4.63 5.18 1bviA1 ASP 76 HB2 -0.02 0.14 0.12 -0.04 2.71 2.91 1bviA1 ASP 76 HB3 0.01 0.07 0.08 -0.04 2.70 2.81 1bviA1 ARG 77 H -0.13 0.77 0.40 -0.55 8.46 8.95 1bviA1 ARG 77 HA -0.26 0.19 0.99 -0.75 4.34 4.50 1bviA1 ARG 77 HB2 -0.36 -0.10 -0.09 -0.04 1.90 1.31 1bviA1 ARG 77 HB3 -0.28 0.01 -0.06 -0.04 1.80 1.43 1bviA1 ARG 77 HG2 0.00 -0.02 -0.57 -0.04 1.67 1.04 1bviA1 ARG 77 HG3 -0.08 -0.03 -0.23 -0.04 1.67 1.29 1bviA1 ARG 77 HD2 -0.33 -0.07 -0.35 -0.04 3.22 2.43 1bviA1 ARG 77 HD3 -0.39 0.12 -0.29 -0.04 3.22 2.62 1bviA1 VAL 78 H -0.12 0.80 0.37 -0.55 8.24 8.74 1bviA1 VAL 78 HA -0.21 0.14 1.02 -0.75 4.13 4.32 1bviA1 VAL 78 HB -0.02 0.02 0.04 -0.04 2.12 2.12 1bviA1 VAL 78 HG13 -0.18 -0.01 -0.04 -0.04 0.97 0.70 1bviA1 VAL 78 HG23 0.25 0.04 -0.09 -0.04 0.95 1.11 1bviA1 VAL 79 H -0.23 0.66 0.39 -0.55 8.24 8.51 1bviA1 VAL 79 HA -0.29 0.45 1.15 -0.75 4.13 4.68 1bviA1 VAL 79 HB -0.56 -0.12 0.11 -0.04 2.12 1.52 1bviA1 VAL 79 HG13 -0.50 0.00 -0.13 -0.04 0.97 0.31 1bviA1 VAL 79 HG23 -0.65 -0.01 -0.25 -0.04 0.95 0.00 1bviA1 PHE 80 H -0.50 0.56 0.36 -0.55 8.34 8.21 1bviA1 PHE 80 HA -0.08 0.16 0.99 -0.75 4.62 4.95 1bviA1 PHE 80 HB2 -0.01 -0.01 0.04 -0.04 3.15 3.13 1bviA1 PHE 80 HB3 -0.05 -0.05 -0.16 -0.04 3.06 2.76 1bviA1 PHE 80 HD2 0.10 0.08 -0.24 -0.04 7.28 7.18 1bviA1 PHE 80 HE2 -0.14 0.00 -0.18 -0.04 7.38 7.02 1bviA1 PHE 80 HZ -0.17 0.13 -0.35 -0.04 7.32 6.89 1bviA1 ASN 81 H 0.22 0.23 0.24 -0.55 8.53 8.67 1bviA1 ASN 81 HA 0.15 0.42 1.14 -0.75 4.76 5.71 1bviA1 ASN 81 HB2 0.01 0.12 0.16 -0.04 2.88 3.12 1bviA1 ASN 81 HB3 0.11 0.02 -0.05 -0.04 2.79 2.83 1bviA1 ASN 81 HD21 0.04 -0.08 -0.03 -0.04 7.03 6.93 1bviA1 ASN 81 HD22 0.04 0.50 -0.00 -0.04 7.74 8.24 1bviA1 GLU 82 H 0.14 0.33 0.12 -0.55 8.60 8.64 1bviA1 GLU 82 HA 0.37 0.13 0.38 -0.75 4.29 4.42 1bviA1 GLU 82 HB2 0.18 0.06 0.13 -0.04 2.09 2.42 1bviA1 GLU 82 HB3 0.13 0.01 0.01 -0.04 1.99 2.10 1bviA1 GLU 82 HG2 0.14 -0.00 0.03 -0.04 2.34 2.47 1bviA1 GLU 82 HG3 0.19 0.01 0.09 -0.04 2.34 2.59 1bviA1 ASN 83 H 0.11 0.03 -0.31 -0.55 8.53 7.80 1bviA1 ASN 83 HA 0.05 0.21 0.63 -0.75 4.76 4.90 1bviA1 ASN 83 HB2 0.02 -0.09 -0.07 -0.04 2.88 2.69 1bviA1 ASN 83 HB3 -0.01 0.04 0.07 -0.04 2.79 2.85 1bviA1 ASN 83 HD21 0.02 0.03 -0.02 -0.04 7.03 7.02 1bviA1 ASN 83 HD22 0.02 -0.03 -0.02 -0.04 7.74 7.67 1bviA1 ASN 84 H 0.08 0.41 -0.42 -0.55 8.53 8.05 1bviA1 ASN 84 HA -0.33 0.08 0.26 -0.75 4.76 4.02 1bviA1 ASN 84 HB2 -1.81 0.03 -0.20 -0.04 2.88 0.86 1bviA1 ASN 84 HB3 -0.53 0.15 0.14 -0.04 2.79 2.52 1bviA1 ASN 84 HD21 -0.36 -0.04 -0.04 -0.04 7.03 6.55 1bviA1 ASN 84 HD22 -0.47 0.02 -0.00 -0.04 7.74 7.25 1bviA1 GLN 85 H 0.01 -0.07 -0.16 -0.55 8.47 7.72 1bviA1 GLN 85 HA -0.05 0.20 0.74 -0.75 4.36 4.49 1bviA1 GLN 85 HB2 0.03 -0.09 -0.03 -0.04 2.15 2.01 1bviA1 GLN 85 HB3 0.00 0.07 -0.05 -0.04 2.02 2.00 1bviA1 GLN 85 HG2 -0.02 0.08 -0.08 -0.04 2.40 2.34 1bviA1 GLN 85 HG3 -0.02 -0.02 -0.29 -0.04 2.39 2.02 1bviA1 GLN 85 HE21 0.02 0.00 -0.01 -0.04 6.97 6.93 1bviA1 GLN 85 HE22 0.00 0.03 -0.03 -0.04 7.69 7.65 1bviA1 LEU 86 H -0.03 0.17 0.08 -0.55 8.37 8.04 1bviA1 LEU 86 HA -0.03 0.14 0.68 -0.75 4.35 4.40 1bviA1 LEU 86 HB2 -0.05 0.02 0.05 -0.04 1.64 1.62 1bviA1 LEU 86 HB3 -0.03 -0.00 0.13 -0.04 1.64 1.69 1bviA1 LEU 86 HG -0.11 -0.01 -0.33 -0.04 1.64 1.15 1bviA1 LEU 86 HD13 -0.14 0.05 -0.00 -0.04 0.93 0.81 1bviA1 LEU 86 HD23 -0.08 -0.01 -0.08 -0.04 0.89 0.68 1bviA1 ALA 87 H -0.18 0.65 0.38 -0.55 8.40 8.71 1bviA1 ALA 87 HA -0.24 0.02 0.64 -0.75 4.34 4.00 1bviA1 ALA 87 HB3 -1.02 -0.01 -0.09 -0.04 1.41 0.25 1bviA1 GLY 88 H -0.33 0.36 0.27 -0.55 8.43 8.19 1bviA1 GLY 88 HA2 -0.12 0.09 0.29 -0.51 4.01 3.77 1bviA1 GLY 88 HA3 -0.08 0.09 0.38 -0.51 4.01 3.89 1bviA1 VAL 89 H -0.17 0.29 0.19 -0.55 8.24 8.00 1bviA1 VAL 89 HA -0.28 0.25 1.10 -0.75 4.13 4.45 1bviA1 VAL 89 HB -0.27 0.01 0.15 -0.04 2.12 1.96 1bviA1 VAL 89 HG13 -0.21 0.01 -0.06 -0.04 0.97 0.67 1bviA1 VAL 89 HG23 -0.82 -0.01 -0.11 -0.04 0.95 -0.03 1bviA1 ILE 90 H -0.25 0.61 0.30 -0.55 8.25 8.37 1bviA1 ILE 90 HA -0.12 0.16 1.09 -0.75 4.18 4.56 1bviA1 ILE 90 HB -0.06 0.04 0.04 -0.04 1.89 1.87 1bviA1 ILE 90 HG12 -0.47 0.02 -0.13 -0.04 1.49 0.86 1bviA1 ILE 90 HG13 -0.51 0.00 -0.22 -0.04 1.21 0.44 1bviA1 ILE 90 HG23 -0.39 -0.03 -0.32 -0.04 0.93 0.14 1bviA1 ILE 90 HD13 -1.21 -0.01 -0.17 -0.04 0.88 -0.55 1bviA1 THR 91 H 0.16 0.61 0.34 -0.55 8.28 8.84 1bviA1 THR 91 HA 0.12 0.30 0.80 -0.75 4.39 4.86 1bviA1 THR 91 HB 0.07 0.03 -0.20 -0.04 4.32 4.18 1bviA1 THR 91 HG23 0.08 0.03 -0.16 -0.04 1.22 1.12 1bviA1 HIS 92 H 0.07 0.41 0.27 -0.55 8.41 8.62 1bviA1 HIS 92 HA -0.15 0.33 0.73 -0.75 4.63 4.79 1bviA1 HIS 92 HB2 -0.06 -0.12 0.15 -0.04 3.26 3.19 1bviA1 HIS 92 HB3 -0.11 0.03 0.02 -0.04 3.20 3.10 1bviA1 HIS 92 HD2 -0.05 0.02 0.01 -0.04 6.97 6.90 1bviA1 HIS 92 HE1 -0.78 0.13 -0.20 -0.04 7.75 6.85 1bviA1 THR 93 H 0.10 -0.03 -0.05 -0.55 8.28 7.75 1bviA1 THR 93 HA 0.05 0.05 0.43 -0.75 4.39 4.17 1bviA1 THR 93 HB 0.06 -0.02 -0.00 -0.04 4.32 4.31 1bviA1 THR 93 HG23 0.03 0.00 -0.08 -0.04 1.22 1.13 1bviA1 GLY 94 H 0.04 0.17 0.21 -0.55 8.43 8.30 1bviA1 GLY 94 HA2 0.03 -0.03 0.33 -0.51 4.01 3.83 1bviA1 GLY 94 HA3 0.05 0.14 0.70 -0.51 4.01 4.39 1bviA1 ALA 95 H 0.05 0.51 -0.12 -0.55 8.40 8.29 1bviA1 ALA 95 HA 0.05 0.12 0.80 -0.75 4.34 4.56 1bviA1 ALA 95 HB3 0.08 0.03 -0.24 -0.04 1.41 1.24 1bviA1 SER 96 H 0.03 0.11 0.11 -0.55 8.46 8.15 1bviA1 SER 96 HA -0.00 0.18 0.85 -0.75 4.49 4.77 1bviA1 SER 96 HB2 -0.00 -0.03 0.08 -0.04 3.95 3.96 1bviA1 SER 96 HB3 0.01 0.04 0.01 -0.04 3.93 3.95 1bviA1 GLY 97 H -0.02 0.11 0.15 -0.55 8.43 8.12 1bviA1 GLY 97 HA2 -0.04 0.04 0.33 -0.51 4.01 3.84 1bviA1 GLY 97 HA3 -0.02 -0.00 0.40 -0.51 4.01 3.88 1bviA1 ASN 98 H -0.02 0.11 0.13 -0.55 8.53 8.19 1bviA1 ASN 98 HA -0.23 0.21 0.76 -0.75 4.76 4.74 1bviA1 ASN 98 HB2 -0.05 -0.03 0.05 -0.04 2.88 2.81 1bviA1 ASN 98 HB3 0.03 -0.02 0.11 -0.04 2.79 2.87 1bviA1 ASN 98 HD21 0.17 0.01 0.02 -0.04 7.03 7.19 1bviA1 ASN 98 HD22 0.11 -0.02 0.04 -0.04 7.74 7.83 1bviA1 ASN 99 H 0.00 0.41 -0.39 -0.55 8.53 8.01 1bviA1 ASN 99 HA 0.13 0.04 0.67 -0.75 4.76 4.84 1bviA1 ASN 99 HB2 0.05 0.13 0.07 -0.04 2.88 3.09 1bviA1 ASN 99 HB3 0.09 0.01 0.10 -0.04 2.79 2.94 1bviA1 ASN 99 HD21 0.01 -0.05 -0.04 -0.04 7.03 6.90 1bviA1 ASN 99 HD22 0.02 0.02 -0.01 -0.04 7.74 7.73 1bviA1 PHE 100 H 0.32 0.08 0.15 -0.55 8.34 8.34 1bviA1 PHE 100 HA 0.10 0.38 0.93 -0.75 4.62 5.27 1bviA1 PHE 100 HB2 0.32 -0.13 -0.05 -0.04 3.15 3.25 1bviA1 PHE 100 HB3 0.18 0.01 -0.05 -0.04 3.06 3.16 1bviA1 PHE 100 HD2 0.01 -0.09 -0.23 -0.04 7.28 6.93 1bviA1 PHE 100 HE2 -0.09 0.02 -0.15 -0.04 7.38 7.12 1bviA1 PHE 100 HZ 0.05 0.01 -0.15 -0.04 7.32 7.20 1bviA1 VAL 101 H 0.29 0.63 0.33 -0.55 8.24 8.93 1bviA1 VAL 101 HA 0.37 0.12 0.74 -0.75 4.13 4.61 1bviA1 VAL 101 HB 0.12 0.02 0.07 -0.04 2.12 2.29 1bviA1 VAL 101 HG13 0.13 0.01 -0.27 -0.04 0.97 0.79 1bviA1 VAL 101 HG23 0.10 0.02 -0.18 -0.04 0.95 0.85 1bviA1 GLU 102 H 0.05 0.13 0.12 -0.55 8.60 8.36 1bviA1 GLU 102 HA -0.27 0.09 0.85 -0.75 4.29 4.21 1bviA1 CYS 103 H -0.07 0.64 0.36 -0.55 8.50 8.89 1bviA1 CYS 103 HA 0.04 0.14 0.69 -0.75 4.58 4.70 1bviA1 CYS 103 HB2 0.08 -0.02 0.00 -0.04 2.97 2.98 1bviA1 CYS 103 HB3 0.14 -0.01 -0.38 -0.04 2.97 2.68 1bviA1 THR 104 H 0.05 0.31 0.17 -0.55 8.28 8.26 1bviA1 THR 104 HA 0.03 0.27 0.79 -0.75 4.39 4.73 1bviA1 THR 104 HB 0.00 0.01 0.08 -0.04 4.32 4.38 1bviA1 THR 104 HG23 0.01 0.04 -0.11 -0.04 1.22 1.11