============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. HIS 10 0.900 -3.709 3.716 -12.305 -99.200 -91.000 TYR 11 0.840 1.856 -1.729 -4.849 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1notA1 GLU 1 HA -0.07 0.07 0.25 -0.75 4.29 3.79 1notA1 GLU 1 HB2 -0.05 -0.06 0.00 -0.04 2.09 1.94 1notA1 GLU 1 HB3 -0.09 -0.07 -0.02 -0.04 1.99 1.77 1notA1 GLU 1 HG2 -0.07 0.04 -0.00 -0.04 2.34 2.27 1notA1 GLU 1 HG3 -0.04 -0.01 0.02 -0.04 2.34 2.27 1notA1 CYS 2 H -0.16 0.73 0.11 -0.55 8.50 8.63 1notA1 CYS 2 HA -0.04 0.03 0.71 -0.75 4.58 4.53 1notA1 CYS 2 HB2 -0.02 0.11 -0.14 -0.04 2.97 2.87 1notA1 CYS 2 HB3 -0.03 0.03 0.13 -0.04 2.97 3.05 1notA1 CYS 3 H -0.05 0.16 0.06 -0.55 8.50 8.12 1notA1 CYS 3 HA -0.25 0.20 0.76 -0.75 4.58 4.54 1notA1 CYS 3 HB2 -0.02 0.01 0.01 -0.04 2.97 2.93 1notA1 CYS 3 HB3 0.02 0.02 0.08 -0.04 2.97 3.04 1notA1 ASN 4 H 0.05 0.03 -0.04 -0.55 8.53 8.02 1notA1 ASN 4 HA 0.08 0.22 0.62 -0.75 4.76 4.92 1notA1 ASN 4 HB2 0.06 -0.09 -0.03 -0.04 2.88 2.77 1notA1 ASN 4 HB3 0.04 0.04 0.09 -0.04 2.79 2.92 1notA1 ASN 4 HD21 0.02 0.05 -0.02 -0.04 7.03 7.03 1notA1 ASN 4 HD22 0.03 0.06 -0.02 -0.04 7.74 7.76 1notA1 PRO 5 HA 0.04 0.13 0.41 -0.51 4.44 4.50 1notA1 PRO 5 HB2 0.02 -0.01 0.08 -0.04 2.28 2.33 1notA1 PRO 5 HB3 0.00 0.06 0.10 -0.04 2.02 2.13 1notA1 PRO 5 HG2 0.02 0.05 0.10 -0.04 2.03 2.16 1notA1 PRO 5 HG3 0.02 0.09 0.10 -0.04 2.03 2.20 1notA1 PRO 5 HD2 0.04 0.06 0.23 -0.04 3.68 3.97 1notA1 PRO 5 HD3 0.06 0.23 0.25 -0.04 3.65 4.16 1notA1 ALA 6 H 0.05 0.09 -0.27 -0.55 8.40 7.72 1notA1 ALA 6 HA 0.04 0.09 0.29 -0.75 4.34 4.00 1notA1 ALA 6 HB3 0.03 0.01 0.02 -0.04 1.41 1.43 1notA1 CYS 7 H 0.10 0.46 -0.66 -0.55 8.50 7.86 1notA1 CYS 7 HA 0.11 0.03 0.33 -0.75 4.58 4.30 1notA1 CYS 7 HB2 0.23 0.17 -0.12 -0.04 2.97 3.21 1notA1 CYS 7 HB3 0.16 -0.03 -0.41 -0.04 2.97 2.65 1notA1 GLY 8 H 0.08 0.45 -0.23 -0.55 8.43 8.19 1notA1 GLY 8 HA2 0.02 0.06 0.32 -0.51 4.01 3.90 1notA1 GLY 8 HA3 0.03 0.00 0.31 -0.51 4.01 3.84 1notA1 ARG 9 H -0.07 0.13 0.22 -0.55 8.46 8.19 1notA1 ARG 9 HA -0.06 0.07 0.33 -0.75 4.34 3.93 1notA1 ARG 9 HB2 -0.16 0.01 0.15 -0.04 1.90 1.87 1notA1 ARG 9 HB3 -0.11 -0.04 0.15 -0.04 1.80 1.76 1notA1 ARG 9 HG2 -0.32 -0.02 0.09 -0.04 1.67 1.38 1notA1 ARG 9 HG3 -0.94 0.07 -0.20 -0.04 1.67 0.56 1notA1 ARG 9 HD2 -0.16 0.00 0.01 -0.04 3.22 3.03 1notA1 ARG 9 HD3 -0.11 -0.03 0.03 -0.04 3.22 3.08 1notA1 HIS 10 H -0.02 0.56 -0.42 -0.55 8.41 7.98 1notA1 HIS 10 HA 0.03 0.14 0.67 -0.75 4.63 4.71 1notA1 HIS 10 HB2 0.03 0.07 0.02 -0.04 3.26 3.34 1notA1 HIS 10 HB3 0.01 -0.04 0.09 -0.04 3.20 3.22 1notA1 HIS 10 HD2 0.02 0.09 0.04 -0.04 6.97 7.08 1notA1 HIS 10 HE1 0.01 -0.02 -0.03 -0.04 7.75 7.66 1notA1 TYR 11 H 0.17 0.48 -0.48 -0.55 8.29 7.92 1notA1 TYR 11 HA 0.03 0.08 0.36 -0.75 4.56 4.28 1notA1 TYR 11 HB2 0.01 -0.02 -0.00 -0.04 3.06 3.00 1notA1 TYR 11 HB3 0.00 0.00 0.04 -0.04 2.98 2.98 1notA1 TYR 11 HD2 0.01 0.01 -0.24 -0.04 7.15 6.88 1notA1 TYR 11 HE2 0.01 0.05 -0.08 -0.04 6.85 6.78 1notA1 SER 12 H -0.45 0.57 0.17 -0.55 8.46 8.20 1notA1 SER 12 HA -0.13 0.04 0.50 -0.75 4.49 4.15 1notA1 SER 12 HB2 -0.02 0.17 -0.12 -0.04 3.95 3.93 1notA1 SER 12 HB3 -0.08 -0.04 0.13 -0.04 3.93 3.90 1notA1 CYS 13 H -0.28 0.27 -0.02 -0.55 8.50 7.92 1notA1 CYS 13 HA -0.18 0.20 0.61 -0.75 4.58 4.46 1notA1 CYS 13 HB2 -0.74 0.09 -0.35 -0.04 2.97 1.93 1notA1 CYS 13 HB3 -0.32 0.03 0.00 -0.04 2.97 2.64